     165
 i =        0, time =        0.000, E =     -5815.7972122936
  H         3.7108641800        5.6026128850        8.4809561100
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     165
 i =       50, time =       25.000, E =     -5830.1192217798
  H         3.5758303025        5.2649738838        8.3773733405
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  H         7.9333168845        5.2412172868        2.2454026753
  H         5.5535325670        3.4061701985       12.3639044124
  H         3.5591404968        4.6764975803       13.1689183037
  H         3.7117863449        3.6474662879        6.7612240065
  H         5.1693374635        3.5300934287        6.1324451716
  H         4.2939861916        2.2928931377        9.5123241270
  H         4.8550945725        4.7357707113        7.6389713591
  H         1.8872670654        3.9351664916       12.0714356955
  H         0.3031327236        2.2299574543       11.7492569838
  H         3.2652461585       10.1378704758        5.5756705613
  H         1.3679662059       11.8241737783       10.7424285192
  H         4.8610092434       12.1021509049        4.7430628562
  H         3.5169207875        9.9414919639       10.2228502637
  H         4.9761561428        9.0338910765        6.7225629297
  H         3.5115436822        9.9944434328       14.3930828385
  H         2.4739597332       10.6050992025       15.6898075167
     165
 i =      100, time =       50.000, E =     -5830.8325891755
  H         3.7221729222        4.8937033518        8.2812604892
  O         4.2001241951        5.3589217853        7.4769607068
  H         1.4726218372        2.8656909796        5.7208632040
  H         2.5435069874        3.4227653599        4.6475359925
  O         2.0189691227        3.7226386339        5.4940281458
  H        13.1258848636        9.8567887265        5.2382895269
  O        13.7475701369        9.2644385978        5.8254812669
  H        10.1703204306       11.7869247061       11.9253985329
  O        10.5178429594       11.3700150866       12.8123236734
  H         6.3895628112       12.9831757489        8.2818715085
  H         5.3320998652       12.0466520100        7.5629384224
  O         5.5547577887       12.4073832449        8.5148452896
  H        10.4914219828        2.1055457951       12.7841951821
  H        10.7474235243        1.7089529769       11.1779271080
  O        10.5056970370        2.4895371938       11.8244811510
  O         4.7486155820        3.0042166239        6.8541606518
  H        11.5182911342        3.6885149894        8.0682639322
  H        13.0634578814        3.9650641900        8.3996571394
  O        12.3875644178        4.0430227000        7.6144179614
  H         5.9456715711        9.7346768893        7.8606783469
  O         5.9430864667        9.1166698398        7.0257900735
  H         5.5342287247       12.3462854667       12.2002729632
  H         6.9507404380       11.6436903353       11.7416500699
  O         6.0155726049       11.4296721061       12.1396670562
  H         2.9429716854        2.8494418296        8.9023293782
  O         3.6642057897        3.1321303714        9.6003244946
  H        13.4982112823       11.8521634543        8.8753297308
  O        13.1546248236       12.5626451263        9.5511540954
  H         9.5558917765        9.1770114522        7.7207858405
  O         9.7579075091        9.5637812877        6.7782180758
  H         8.6100036431        9.2188015795       13.6754861089
  O         9.5635562569        8.8428153004       13.5278987142
  H         8.0863925162        3.4873876911       13.8568158129
  O         8.6245214282        4.1306807822       14.4728760628
  H        10.3031318473       10.8439367519        4.6411840077
  H        10.5350172961        9.8725630156        3.3457698560
  O        10.8118025595        9.9928620796        4.3369581962
  H         5.6016059911        4.3753046988        9.7027822132
  H         6.7807039788        3.4498971334        9.0536088232
  O         6.6157228779        4.1589295336        9.7909366731
  H         8.2288162891        4.4584250564       10.5977175451
  O         9.2276641519        4.5539235922       10.8585850624
  H         8.8769346628       12.2256888874        6.2677863814
  H         7.5323953130       11.3465046303        6.0217559410
  O         7.8512229495       12.3303947570        6.1500881580
  H         1.9328415576       11.2589707414        9.4386310913
  O         1.0992561533       11.8237649320        9.7192962369
  H        12.3621836887        3.6295453536       15.3289258667
  H        11.2784329124        4.4717485715       14.4667079301
  O        12.3058207634        4.4090075727       14.6476565716
  H         5.2894276995       10.6061469255        4.1566463998
  O         5.4155662650       11.2729064440        4.9454778680
  H         6.4223077302        4.8579135344       16.3859739470
  O         6.6910301843        5.8250861349       16.0961768676
  H        12.3600545191        1.7553586359        8.9052533764
  H        12.1380866939        2.8417291074       10.1065092874
  O        11.6119568555        2.2633726908        9.4176983815
  H        12.0512683181       10.1778464123       10.7189201180
  O        12.3074153429        9.3194020317       10.1831108329
  H         3.9042190613       12.8468933821       14.6609207589
  H         5.2846409896       11.9638277104       14.5809203420
  O         4.3502365055       12.0695307367       14.1199706486
  H         4.7772264852        4.9899669537       11.9183921899
  O         3.7626848565        4.8406436613       12.0200944359
  H         2.2597906574        8.9860345913       14.9824364641
  O         2.9976248085        9.7061104536       15.3005432137
  H         8.3223581033        6.3694484843        2.7772242343
  O         8.2228905712        5.3979511515        3.1306630407
  H         1.1335215146        3.2485518139       13.7733841543
  O         1.8189378965        3.9203939638       13.3893746626
  H         1.4483263672        2.2438588122       10.6652252118
  O         0.6704302145        2.8698709116       10.9614495137
  H         4.7821335469        2.9065158697       13.6802484609
  O         5.6718296844        3.4062015906       13.4755092449
  H         8.5295470284       12.0402156994        9.3077406715
  O         9.5195324821       12.1735369069        9.5939123807
  H         1.9479572304        9.8037478408        5.5915176816
  O         2.8539347366        9.2964945615        5.6191026021
  H         3.7338317524        9.5256408725        8.7077896433
  O         3.0159002793        9.7408532618        9.4261256182
  H         7.7456118645        3.1941105986       16.2372950393
  O         7.6627959082        3.6174558542       17.1894912344
  H         0.9669425383        8.7827375554        6.6520227450
  H         2.4527838006        6.6923761376        5.7423822333
  C         0.6977857199        7.6857584443        6.8646948817
  C         1.9326271011        6.7071845498        6.7910673132
  O         0.1463962158        7.8817439333        8.3641170116
  O         2.9050600110        7.2835952470        7.8494538843
  C         1.1070075749        7.8602535866        9.4068507253
  C         2.3153691739        7.0478605723        9.1735755171
  C         0.7419439394        8.2007751938       10.7369492159
  C         3.0679221992        6.9293396465       10.4134199049
  S         2.1336723127        7.3839912454       11.9851001525
  H        -0.2064521388        7.3548034234        6.2117969531
  H         1.6976454738        5.5945034885        7.0586446134
  H         8.1279820756        8.1765901322        5.7451427236
  H         9.8909087026        6.4053122994        4.4265410473
  H         6.7448653800        8.6923571559       13.5408619667
  H        14.2428593220        8.4389106700       12.5532894888
  H        12.2437856410        7.0918538014       13.8410453842
  H         5.0523347572        7.2202446887       15.0950552306
  C         7.9882863232        7.0145248689        5.6773308279
  C         9.4029055349        6.2063216550        5.4654366842
  C         4.4862657666        7.0814518798       10.4793015464
  C        11.9750815970        6.7155920327        9.0813951622
  S         5.4777416195        7.0477503168        9.0113338358
  S        12.9233775118        6.5598982613        7.5368079801
  C         5.2216327042        7.2571274191       11.7535414913
  C        12.5852803454        6.5599875680       10.3993448118
  O         7.3472406110        6.5839754009        7.0540653031
  O         4.5242458037        7.3996365851       13.0040622839
  O        12.0134327607        6.9824779478       11.6724917378
  C        14.2795665234        6.0151402001        8.7329065782
  C         6.7906107033        7.0652083582       10.1399969145
  C        12.8839519872        6.6585727054       12.9563635738
  C         5.4966602864        6.8770909020       14.0716992774
  C        13.9168971300        5.9927643227       10.2386644841
  C         6.6427938021        7.0066064481       11.5347579457
  C        14.2603366967        7.3226729286       12.8109927984
  C         6.9349165860        7.5542757446       13.8074985781
  O        10.4772450064        6.6562402211        6.4999341823
  C         8.4228945730        6.6804620973        7.9713307911
  O         7.6581287108        6.9201140341       12.5814354611
  O        14.8196062821        6.2042015045       11.3108542699
  C         9.8232090615        6.6625990148        7.6977249870
  C         8.1534351314        6.9689400282        9.5913173377
  C        10.5541503536        6.8288686263        9.0320011265
  S         9.6712225502        7.1191133882       10.5887613472
  H         7.1638368523        6.6738394649        4.9250634481
  H         9.2278048192        5.0551738871        5.6200562604
  H        15.1193576207        6.9911656851       13.5178033900
  H         7.6886743334        7.3802574607       14.6757576300
  H        13.0031547375        5.5048325996       13.0547609959
  H         5.5424300593        5.7114455174       13.9825207431
  H        15.2702067559        5.5283111096        8.3596170324
  H        -0.1422282519        9.0769342914       11.3071459858
  O         7.2393240524       10.0296034565       10.2111518034
  O         7.9045624941        9.9540452846        9.0525851801
  H        11.7783495084        9.4291288997        9.3010962519
  H         9.9707425674        8.9418640927       14.4780730862
  H        10.4118316607        8.8866104006        6.3449559129
  H        10.2380408063       10.3614102693       12.7538129419
  H        12.1435801443       12.3531579263        9.6564752736
  H        13.2011539133        9.1323367702        6.7026577744
  H         9.9108344324       12.7356293715        8.8158960135
  H         7.7676225281        2.8237499780       17.8483100182
  H         8.3202968987        5.0505018652       14.0975860889
  H         9.4746838384        3.6689650902       11.3524140248
  H         6.4150934455        6.3361025481       16.9596215580
  H         7.9561230855        4.8757017305        2.2752428330
  H         5.7816712827        3.2036924358       12.4600376808
  H         3.6362702224        4.6627687756       13.0311966499
  H         3.9454167869        3.5959278822        6.5210834423
  H         5.2589759652        2.7703379790        5.9795339620
  H         4.4424841008        2.5152708738        9.2810542670
  H         5.1089796478        4.8518654603        7.4779062687
  H         1.5753894280        3.9401537821       12.3742277470
  H        -0.0360475033        2.2192137887       11.3553151675
  H         3.5339211186       10.0816742153        5.4942444298
  H         1.1838205583       11.9066087329       10.7471717733
  H         5.2157337152       12.1890362488        4.4931204358
  H         3.5924760225       10.0868428336       10.2216838095
  H         4.9371565194        8.9348060410        6.8347270247
  H         3.4460540253       10.2040229976       14.4380395703
  H         2.4667834754       10.4993263385       15.8064316330
     165
 i =      150, time =       75.000, E =     -5831.0943244446
  H         4.0111435124        4.7866060176        8.2879777471
  O         4.2447917167        5.1764099813        7.3533844882
  H         1.1825939762        3.0462818041        5.5466973104
  H         2.1353700324        3.7880912588        4.4640547085
  O         2.0207949743        3.6562356247        5.4877960298
  H        12.7152749996        9.7823937341        5.2474276892
  O        13.5853668251        9.4449038152        5.7125505139
  H        10.1626659090       11.9085049652       11.8761179968
  O        10.5599256658       11.4532930256       12.7265472314
  H         6.4201187344       12.8534202152        8.0933871530
  H         5.0276619815       12.1925728543        7.6034431111
  O         5.5647791537       12.3907444463        8.4711862339
  H        10.5998660584        1.8724045095       12.9679169719
  H        10.5316906280        1.4799878182       11.3612728837
  O        10.6104954936        2.2820224238       12.0173807328
  O         4.8842760109        2.7093693681        6.7149383242
  H        11.6783662617        3.1033948636        7.9109357431
  H        13.0976545717        3.8098352741        8.1270392332
  O        12.3248330662        3.7657167971        7.4339698125
  H         6.0183597851        9.9491099386        7.6573152942
  O         5.9342767024        9.2166383409        6.9213249193
  H         5.3761356975       12.1742863964       12.0649020047
  H         6.6417135681       11.5578115618       11.2631288756
  O         6.0884508709       11.4184613289       12.1415102761
  H         2.8649255492        3.0272795745        8.8530584815
  O         3.5979280925        3.0563169819        9.5938033304
  H        13.9047987770       11.9203735663        9.5618336854
  O        13.1071458837       12.5982792821        9.5497341191
  H         9.4936623210        9.1895639587        7.7198654723
  O         9.7696251516        9.7061222559        6.8618648868
  H         8.9621682878        9.5879797995       13.5268215570
  O         9.6416444854        8.8032197037       13.6013810449
  H         8.0829508010        3.6088683342       13.7105711076
  O         8.6826087018        4.0842478551       14.4098933991
  H        10.1286295538       10.5921932360        4.6553543124
  H        10.8701251660       10.2130645000        3.2415474235
  O        10.8641049936        9.9809530729        4.2500459824
  H         5.5331882719        4.2314334123        9.7386382257
  H         6.6904846430        3.3042740082        9.0267414947
  O         6.5455240023        3.9984315763        9.7815532775
  H         8.1228600417        4.2450364659       10.6665637254
  O         9.1256194782        4.4423918216       10.8478884529
  H         8.7268003708       11.9048248261        6.6345815757
  H         7.2687812607       11.4971619522        6.0910639475
  O         7.8967954555       12.3297016939        6.1704565993
  H         1.7477330757       11.0956647209        9.5842924749
  O         1.0443617031       11.8671057009        9.6900623352
  H        12.4050352781        3.7270194573       15.5614769878
  H        11.1914439929        4.2577649356       14.5931901731
  O        12.2284327985        4.3124303155       14.7240635441
  H         5.7622074555       10.6323644408        4.2221755331
  O         5.3342651518       11.2733602075        4.9179876279
  H         6.9718671369        4.8958673820       16.5891524432
  O         6.6554671461        5.8522711543       16.2984616760
  H        12.2744927638        1.3772251769        9.1764943512
  H        12.1040101976        2.6387513028       10.2099223465
  O        11.5822355658        2.0766372935        9.5086655306
  H        12.0101810094       10.2696590221       10.8313503770
  O        12.3314474504        9.5306813199       10.1741030696
  H         3.9578947459       12.8967101478       14.7875948992
  H         5.2670591199       12.0266591849       14.2016873878
  O         4.2193093712       12.0454814185       14.2411482896
  H         4.8048486731        4.7372114817       12.0360751320
  O         3.7761621451        4.7584897932       11.9392643311
  H         2.3928736085        9.2311102057       14.5745334200
  O         3.0153783610        9.7420865548       15.2747568675
  H         8.1687463994        6.1694260878        2.3222261530
  O         8.1608084511        5.3663826687        2.9791712888
  H         1.1223664335        3.3567309685       14.2362799691
  O         1.7156500309        3.9040891308       13.5901526648
  H         1.5480998406        2.3291437826       10.8466105187
  O         0.6331868488        2.8275343113       10.8350455541
  H         4.9319969095        2.8127812817       13.8474614095
  O         5.8036465369        3.2734332308       13.5194853624
  H         9.0181736172       11.4991883993        9.1218958018
  O         9.5833066864       12.2409742237        9.6154254875
  H         2.2150740346        9.9888745614        5.0874868245
  O         2.9719560973        9.4564019180        5.5559947535
  H         3.6735950816        9.8202795955        8.5075142092
  O         3.2082585740        9.9213861849        9.4294535259
  H         8.4870084886        3.3672162791       16.6076558717
  O         7.7028447245        3.4812192683       17.2812103641
  H         0.9901127088        8.7695905169        6.3059318732
  H         2.6241088150        6.9800264989        5.7894178542
  C         0.7588897780        7.7545173224        6.8090952404
  C         2.0336148516        6.7964260941        6.7847390787
  O         0.1955014424        8.2453319951        8.2480748716
  O         2.9637573285        7.2980076572        7.9148144104
  C         1.0231274642        7.9254486206        9.3732621692
  C         2.2820177666        7.2226348013        9.1469486336
  C         0.9931868322        8.4427790622       10.7296380575
  C         2.9580859652        6.9416311216       10.4058792005
  S         2.0857065971        7.6029950495       11.8855666471
  H        -0.1456658364        7.2651057107        6.2547556703
  H         1.8613000355        5.6479134342        6.9108884885
  H         8.1015642904        8.1359690122        5.6294055722
  H         9.7626032661        6.4636844853        4.2214107748
  H         6.8438575912        8.7719797223       13.7832415299
  H        14.2917017448        8.0425883023       12.4700244906
  H        11.9859097552        7.1435120475       13.7584834536
  H         5.0000973707        7.2345072352       15.2287197215
  C         7.9975398746        6.9659795894        5.5830057934
  C         9.3796589166        6.2004263982        5.2933607017
  C         4.3925936205        7.1025358991       10.5235040934
  C        12.0333260472        6.9072300085        9.1963602816
  S         5.4137787031        7.1218579935        8.9792329425
  S        12.9911708845        6.4926232224        7.6409147290
  C         5.0467057771        7.3131936906       11.8519170504
  C        12.6308864369        6.5390838821       10.4182733186
  O         7.4865400863        6.5318576478        7.0214478674
  O         4.4409550577        7.5008597564       13.1804687021
  O        11.9856526823        6.9002283572       11.6201843667
  C        14.2655583145        5.7252681917        8.8238048713
  C         6.9813544847        7.0962434229       10.2002744702
  C        12.6145801549        6.5245676650       12.9809357806
  C         5.4782322694        6.9375438175       14.2055765527
  C        14.0013751690        5.9681335105       10.2830066588
  C         6.4871866804        7.0786027145       11.6871461486
  C        14.1201047452        6.9734938329       12.8468643332
  C         6.9426052944        7.6175325166       13.9990854373
  O        10.5222933810        6.6276847172        6.2791993843
  C         8.4181317963        6.7050985791        8.0788965428
  O         7.5013771867        6.9864283535       12.6798238242
  O        14.8313115230        5.9556665383       11.4847418818
  C         9.8534248913        6.6727341174        7.7245209620
  C         8.2792646782        6.9846591753        9.4415347091
  C        10.6030372846        6.9831699667        8.9949267964
  S         9.6237805153        7.2770621221       10.5360320896
  H         7.1106619364        6.6034433008        4.9066608815
  H         9.2176784928        5.0391724122        5.3695647709
  H        14.8656079374        6.6213278290       13.6718948998
  H         7.7066914543        7.3648189737       14.8391924070
  H        12.5220614473        5.3787058930       13.1410443944
  H         5.5185348403        5.7724632981       14.0687352318
  H        15.2763663808        5.3796326377        8.3668797009
  H         0.0789569773        9.3101548539       11.1633426779
  O         7.2562048116        9.9655554311       10.2264703017
  O         7.9036504191        9.9312308021        9.0263923502
  H        11.7591022674        9.7050436835        9.3248510117
  H        10.2411892454        9.1295219786       14.3847934407
  H        10.2728366122        8.9724669041        6.3211110282
  H        10.4867265274       10.4386216135       12.5014237646
  H        12.2499548991       12.0167657459        9.5193539050
  H        13.4298194247        9.6279741519        6.7224360837
  H         9.7362016051       13.0118095589        8.9420671019
  H         7.4452575343        2.5099949352       17.5394258784
  H         8.4097885859        5.0777997708       14.2823622316
  H         9.5055060597        3.5650205443       11.2597945404
  H         6.9082834637        6.4675929531       17.0893521245
  H         7.9834697440        4.5591517457        2.3537371774
  H         5.8629844877        2.9478106685       12.5315153461
  H         3.4458670929        4.3925209501       12.8561185758
  H         4.0058429887        3.0754055643        6.2757577649
  H         5.1693897040        1.9189427879        6.1047174744
  H         4.3056766469        2.4208339632        9.1638116484
  H         5.1636568786        4.7355351615        7.1646243519
  H         1.2736533782        3.7567978502       12.6482364574
  H        -0.0463928212        2.1185322594       11.1698682314
  H         3.8065295147       10.0512553928        5.3560781957
  H         0.9925513353       12.0238209176       10.7127772236
  H         5.5026691503       12.2164624144        4.5184098828
  H         3.9792731430       10.2508743271       10.0470628546
  H         4.9357213981        8.9360566121        6.9428855209
  H         3.5157308037       10.6968013050       14.7904102716
  H         2.3931616481       10.0945511284       16.0713463033
     165
 i =      200, time =      100.000, E =     -5831.2841548979
  H         4.1775947102        4.6230056267        8.1318133728
  O         4.3023970641        4.9796989792        7.1635515222
  H         1.0908815601        3.0884262616        5.5156980911
  H         1.9125196413        4.1644779321        4.6127455959
  O         2.0045309658        3.5799842439        5.4638888993
  H        12.4976409166        9.8912509057        5.3741919983
  O        13.4542972083        9.5742960202        5.6435175678
  H        10.2411195976       12.0742515364       11.8020021066
  O        10.6013235991       11.5086934895       12.6028819857
  H         6.4359906277       12.3805124978        7.8617876541
  H         4.8096788414       12.6100978532        7.7734787566
  O         5.5651810920       12.3560216089        8.4371578846
  H        10.4675095147        1.7582723493       13.1754571291
  H        10.6004102563        1.2935079600       11.5943209628
  O        10.6828586836        2.1143891034       12.2273255916
  O         5.0116266110        2.3496609021        6.5918447087
  H        11.7197046558        2.7546865266        7.7376115955
  H        13.0528013625        3.6244332697        7.8453915368
  O        12.2482321424        3.4811300650        7.2060979540
  H         6.0542028855        9.9113704420        7.6246195002
  O         5.9449619192        9.3289436395        6.7701724087
  H         5.2835219824       11.8991651766       11.6086726421
  H         6.6420549443       11.0033475890       11.4450577399
  O         6.0566294988       11.4992219513       12.1766975744
  H         2.6298031307        3.2285101358        9.0597114215
  O         3.5164738588        2.9392597259        9.5262420050
  H        14.0103341288       12.2311492038        9.4549227792
  O        13.0693653701       12.6770236647        9.5520227184
  H         9.0974114696        9.3317995719        7.4955793857
  O         9.8202316116        9.8316702626        6.9315794508
  H         9.0743025284        9.5450541126       13.4367662505
  O         9.7394703324        8.7892426767       13.6966575299
  H         8.0217720571        3.5552521275       13.9473407756
  O         8.8152662046        4.0603706403       14.4039356199
  H        10.1961307427       10.6140708856        4.6243286983
  H        11.2441873830       10.5143533419        3.3693957621
  O        10.8661460837        9.9653602068        4.1640787433
  H         5.4187847895        4.0133376422        9.9443249013
  H         6.4588481870        3.3314997165        8.8627477793
  O         6.4330695016        3.8363929497        9.7677788106
  H         8.1399496988        4.0564506365       10.5930816554
  O         9.1026638707        4.3344255580       10.8757667805
  H         8.5875004014       11.5232712745        6.5336249358
  H         7.0669754940       11.7720465688        6.0027365745
  O         7.9457014005       12.2877565307        6.2170639401
  H         1.7439690193       11.1977098023        9.5909271598
  O         0.9720279611       11.8972921840        9.6949530134
  H        12.2823643288        3.6893724314       15.8062003573
  H        11.1000422953        3.9709904664       14.7119698093
  O        12.1133339945        4.1450490711       14.8914781662
  H         6.1075082069       10.7098891781        4.5903633178
  O         5.3199079075       11.3286867068        4.8639351275
  H         6.8331730200        4.8882243050       16.9332507051
  O         6.6899413000        5.8580817693       16.5572389423
  H        12.3038881893        1.0897987157        9.6295296001
  H        11.8839082934        2.5783723782       10.2035416071
  O        11.5686961095        1.8214673964        9.5635305342
  H        12.0747246248       10.5029536061       10.8611744078
  O        12.3529685791        9.7423067116       10.2032596314
  H         4.1567244846       12.8192659009       14.9763896804
  H         5.0588345714       11.7174468330       13.9619021725
  O         4.0861986396       11.9592273328       14.3682074448
  H         4.6643581015        4.5926050976       12.4974638323
  O         3.7924640030        4.6262527216       11.9313354001
  H         2.7393181837        9.4815097365       14.2950012111
  O         3.0901761775        9.8386915223       15.2201703377
  H         7.9773837420        5.8372749043        1.8729787088
  O         8.0666497122        5.3148327735        2.7635570746
  H         1.2549375401        3.3048718977       14.5102678832
  O         1.5876685118        3.8953601769       13.7281047384
  H         1.6516725000        2.5677281051       10.7707648591
  O         0.6352761840        2.8075221260       10.7753168311
  H         5.2612081514        2.7389337152       14.1776537930
  O         5.9418036671        3.1454844986       13.5061408970
  H         9.1698984523       11.4899386752        9.1959125180
  O         9.6793634517       12.2844210287        9.6526739915
  H         2.3031163903        9.9556345754        4.9251478175
  O         3.1214085253        9.6455534503        5.4800600111
  H         3.3111590004       10.1486544309        8.4008903547
  O         3.4459012667       10.1068799795        9.4366220845
  H         8.2552793761        3.5055549714       16.4367776162
  O         7.8138873164        3.3062973969       17.3785565722
  H         0.9578826131        8.8844459209        6.0593999471
  H         2.6480416295        7.0703186988        5.8305481580
  C         0.7507560079        7.9705191139        6.7462570033
  C         2.0147296447        6.9434908795        6.8080693806
  O         0.2595272845        8.6122806610        8.0856892339
  O         2.9838246738        7.2801651728        7.9575895487
  C         0.9800776159        8.1733843674        9.2761746980
  C         2.2236838772        7.3365999666        9.1666231466
  C         0.7279406740        8.6453452318       10.6206437137
  C         2.9114956184        7.0975120358       10.4549281740
  S         1.9712281659        7.8729113586       11.8179263941
  H        -0.1690278066        7.3998316235        6.3011531214
  H         1.7019843071        5.8166157733        6.9175235251
  H         8.1012773865        8.0630506474        5.6740803563
  H         9.9336946476        6.6891998774        4.3720357349
  H         6.7523707297        8.8373099553       13.9262061639
  H        14.3767034140        7.6162620739       12.5101610647
  H        12.2223124857        7.0169342872       13.7179827435
  H         4.8649967573        7.4521410276       15.3235065282
  C         7.9617754552        6.8990720157        5.5627177575
  C         9.4119728327        6.2083581353        5.3064818477
  C         4.3787369309        7.1134912391       10.6342832159
  C        12.1165203317        6.9149163624        9.1201788579
  S         5.4227504430        7.1521681442        9.1341847107
  S        13.1819137527        6.3325816978        7.8284261452
  C         5.1409021983        7.3080905207       11.8699347264
  C        12.6899256150        6.7209978046       10.3975133038
  O         7.4052032609        6.4479310202        6.9366862057
  O         4.5085808412        7.5033481975       13.1313352102
  O        11.9037277791        6.9385216934       11.5458147780
  C        14.3715270489        5.5563538633        9.0631891850
  C         6.8008441570        7.0713773212       10.1177353808
  C        12.5694226805        6.3271293037       12.8364578986
  C         5.3832968012        7.0286686161       14.3574942116
  C        14.0387729685        5.9744813186       10.4028921062
  C         6.5488988702        7.2501295267       11.6645068615
  C        14.1442605247        6.4876352268       12.6887376961
  C         6.8092334561        7.6705474815       14.0849214349
  O        10.4287199394        6.6283001573        6.4306506869
  C         8.4309009804        6.7680474533        8.0297652031
  O         7.4651135904        7.0902598206       12.7127507473
  O        14.7181805090        5.6557822685       11.6413070774
  C         9.8800326275        6.8468702141        7.7271900064
  C         8.1523166173        6.9868586265        9.4150291091
  C        10.6934687794        7.1360161053        8.8897268077
  S         9.6650874096        7.4080622333       10.4341566028
  H         7.2173811377        6.6272342575        4.6995927050
  H         9.4113989079        5.0368774609        5.2301242595
  H        14.6865203051        6.1320656703       13.6679618980
  H         7.5902113526        7.3566278546       14.8900425392
  H        12.1475071160        5.2415586707       12.9082499892
  H         5.4194188963        5.8532677111       14.3772214692
  H        15.3620909775        5.1196400594        8.6436799713
  H        -0.2468765129        9.4705103162       10.8690822129
  O         7.2814904602        9.8410627982       10.2194153425
  O         7.9347384618        9.9519091199        9.0010629640
  H        11.6018736356        9.7438920003        9.4815180463
  H        10.4089412830        9.3095088646       14.2957892647
  H        10.3549090299        9.0594268952        6.4867690975
  H        10.5043644089       10.5344264719       12.2475349088
  H        12.4207967401       11.8933540831        9.3668002838
  H        13.6531062198       10.0390455273        6.5506402176
  H         9.5860784549       13.0748432580        8.9920073882
  H         7.1134954410        2.5915176081       17.0969826220
  H         8.4350101002        5.0247550710       14.4788326979
  H         9.4255894212        3.5654349503       11.4997132323
  H         7.0778323406        6.4431921722       17.3195684304
  H         7.9861035573        4.3247541604        2.4669900981
  H         5.7962224188        2.5856491786       12.6405475167
  H         3.1007547648        4.2182716404       12.6019633236
  H         4.1064002089        2.7553680185        6.2615066707
  H         5.0083431594        1.3518187398        6.3125230248
  H         3.8952265853        2.2300708610        8.8564606200
  H         5.2824470547        4.7041652718        6.9603206178
  H         0.8691735318        3.7692681291       12.9780654132
  H         0.1867287500        1.8882972827       10.9471584457
  H         3.8936679740       10.2855041336        5.1760665458
  H         1.1179918192       12.2436950291       10.6602284022
  H         5.2730065320       12.0804171547        4.1454684532
  H         4.3566417140       10.6092337480        9.5370030842
  H         5.0179475556        8.8802901371        6.9061401620
  H         3.6203049434       11.1025117427       14.9075768232
  H         2.2687318714        9.7615118052       15.8549680845
     165
 i =      250, time =      125.000, E =     -5831.3781283239
  H         4.3322540033        4.6723991564        7.9561052459
  O         4.3805273141        4.7828738521        6.9201481295
  H         1.0745071197        3.0292032142        5.2027450025
  H         1.9967969040        4.3340150030        4.8709298188
  O         1.9589526637        3.4973787240        5.4822045328
  H        12.4150620300        9.9331387028        5.2673223159
  O        13.3637097174        9.6815642301        5.6237186306
  H        10.3464514499       12.1612416795       11.6725940575
  O        10.6325487140       11.5245165190       12.4522040858
  H         6.4909390492       12.2901749407        7.9823350432
  H         4.9865045129       12.9531398758        7.8797975773
  O         5.5463451686       12.2886733137        8.4437195797
  H        10.5214492636        1.5787621156       13.3781597772
  H        10.5184309309        1.2279822339       11.7667385391
  O        10.7159856017        1.9899980361       12.4478113845
  O         5.0819208869        1.9807877538        6.5617357550
  H        11.7800970572        2.3711012242        7.5259538447
  H        12.8645144079        3.5584592904        7.6307277411
  O        12.1593972977        3.1722965630        6.9765415183
  H         6.1317093255        9.6961939496        7.6021955340
  O         5.9807441707        9.4192131145        6.6111001029
  H         5.7283509525       11.8956231561       11.2548865066
  H         6.7384769429       10.9717286722       12.1288461962
  O         5.9159306643       11.6054728397       12.2391386003
  H         2.6341266304        3.4651367694        9.1787953286
  O         3.4049800232        2.7994263249        9.3827519624
  H        13.9403171145       12.3649067957        9.2214707684
  O        13.0591840284       12.8235631961        9.5412828133
  H         9.1699310010        9.3134393537        7.3927993574
  O         9.8705608967        9.9605886326        6.9694923814
  H         9.0201338715        9.3166583382       13.4928600180
  O         9.8570711575        8.7892951360       13.8043814327
  H         8.1609479372        3.6610287116       13.8459131281
  O         8.9021440913        4.0221521887       14.4907970509
  H        10.2270343875       10.6473003860        4.6118827467
  H        11.3838715439       10.5889683481        3.4508131587
  O        10.8409638274        9.9836663315        4.0955405886
  H         5.4170276257        3.5437601301       10.3029904589
  H         6.0958805766        3.1568465951        8.8838926907
  O         6.2933612553        3.6903130241        9.7541025262
  H         8.2494090494        3.8462566968       10.4956307947
  O         9.1139100943        4.2461732284       10.9252315023
  H         8.4750051298       11.3001866769        6.3233176924
  H         7.2215369436       12.1282157949        5.6029645940
  O         7.9838153137       12.2234114614        6.3103307526
  H         1.7864363393       11.3012372266        9.7465250098
  O         0.9493172822       11.9318132876        9.7301852943
  H        12.0113074192        3.6424790824       16.0550402278
  H        10.9952868538        3.9047963276       14.7988379610
  O        12.0013359231        3.9713889832       15.0731664005
  H         5.6566357191       10.4948303843        5.0008346280
  O         5.3811272079       11.4810657423        4.7382712488
  H         7.0266605546        4.9663728391       17.3253374387
  O         6.7459513812        5.8579565183       16.8506563378
  H        12.3642389058        0.9642511968        9.9074041931
  H        11.6382640242        2.4239602237       10.1483313719
  O        11.5646791273        1.5474171289        9.5934236740
  H        12.2352091531       10.8373331549       10.7626863656
  O        12.3527729062        9.9366262915       10.2462297243
  H         4.7580618074       12.5333599351       15.0362635495
  H         4.6742018792       11.8371242307       13.4537709023
  O         4.0996405766       12.0372929371       14.3714463918
  H         4.4747546889        4.2999278948       12.7670806927
  O         3.8274669181        4.4707408302       11.9695259908
  H         3.0636780857        9.0972751196       14.3479595860
  O         3.1006051758        9.7424694367       15.1748897106
  H         7.8786281331        5.4346860631        1.5415296165
  O         7.9754025563        5.2661513659        2.5586772231
  H         1.4716575573        3.0686101958       14.4252874458
  O         1.4073677732        3.9116139377       13.8232650404
  H         1.6803025098        2.6227322734       10.9795272322
  O         0.6694514764        2.7750921747       10.7699645678
  H         5.6525921601        2.5490511690       14.3012089049
  O         6.0909056721        3.0368994427       13.4958833290
  H         8.9043899269       11.7791571862        9.5410431795
  O         9.7960828611       12.3015666532        9.6891960849
  H         2.4651469061        9.9999342420        4.7572285454
  O         3.2244510038        9.7933918336        5.4330645045
  H         3.2259088216        9.8549161311        8.5402988080
  O         3.6681541114       10.3122652896        9.3627778484
  H         8.3292636628        3.2217153873       16.4184772541
  O         7.8816808419        3.1611959779       17.3657684213
  H         1.1849993378        9.1482505717        6.0382332863
  H         2.6343486083        7.0517018254        5.8209203226
  C         0.8004191012        8.2179724820        6.6113401647
  C         1.9139974127        7.0511282440        6.7466496441
  O         0.3433208364        8.8754029765        7.9874484774
  O         2.8899468099        7.2610664611        7.9546729146
  C         0.9819845825        8.4500014249        9.1829651496
  C         2.2015724074        7.6400598528        9.1646760600
  C         0.5141558468        8.6924361722       10.5296386899
  C         2.8117686567        7.4579323708       10.5108544147
  S         1.7306396939        8.2179672888       11.8102094868
  H        -0.1925775180        7.8302681065        6.1276890718
  H         1.4285856822        5.9886693546        6.8782555710
  H         7.8332621660        8.0254191589        5.5839147126
  H         9.9614011145        6.5128139337        4.3033536528
  H         6.7348031666        8.9029791722       14.0154663061
  H        14.4951846938        7.2439795520       12.8576659966
  H        11.8594698679        6.5127023523       13.7673431244
  H         4.9800129511        7.5790193652       15.3256477104
  C         7.9922796394        6.8610084959        5.5810551741
  C         9.4626612386        6.2403494751        5.3264767777
  C         4.2733491039        7.1810266571       10.6301165135
  C        12.1986472563        6.9557614391        9.0821123018
  S         5.3314043780        7.1045709918        9.1820028437
  S        13.4271150513        6.0947919651        7.8237960579
  C         5.1324011833        7.2757776330       11.8546598976
  C        12.7425907285        6.7511681587       10.4403838723
  O         7.3828867963        6.3775882720        6.9774706441
  O         4.3962410692        7.4850145575       13.1615320158
  O        12.0209621560        7.0773810958       11.6658075754
  C        14.4826963393        5.5238123971        9.1720716981
  C         6.8945472980        7.1253296450       10.2803030203
  C        12.4451939444        6.1441001794       12.8230612636
  C         5.3619531564        7.1090538054       14.3160683143
  C        13.9610419252        5.7977788310       10.4774735630
  C         6.6118757941        7.2173566017       11.7439809914
  C        14.0956823896        6.1507582905       12.9186076926
  C         6.8560537614        7.7204725987       14.0723235685
  O        10.4821967070        6.6958916249        6.4428006727
  C         8.3974266596        6.7880714095        7.9764088432
  O         7.5624758710        7.2641932904       12.8190180301
  O        14.6686170570        5.3429661328       11.6575128946
  C         9.8441268230        6.8909518606        7.6696783355
  C         8.1758304260        7.0633505482        9.4305591458
  C        10.6911929899        7.2055757748        8.8458184642
  S         9.6479490902        7.5074690962       10.3391964731
  H         7.3667786752        6.2976509811        4.7626908560
  H         9.3608750585        5.0756306569        5.4608617988
  H        14.5177627865        5.5877071322       13.8563513447
  H         7.5752806063        7.4172364810       14.9464906573
  H        12.0990453294        5.0600491209       12.5070579701
  H         5.3646966830        5.9357665042       14.4272060027
  H        15.3362118925        4.7566301519        9.0005081295
  H        -0.5928798878        9.2395656705       10.8667142522
  O         7.2682412243        9.7227269364       10.2091952924
  O         7.9398602370       10.0512744803        9.0467975765
  H        11.4107255010        9.7464899973        9.8563200775
  H        10.4532954362        9.5396769869       14.2071513342
  H        10.5189549007        9.3213068367        6.4671143333
  H        10.3675457851       10.5883914615       12.0815307924
  H        12.2968759198       12.3114545756        9.0570390142
  H        13.5234933290       10.2803495793        6.4559716977
  H         9.7141894088       13.1511233700        9.1034697264
  H         7.2078328566        2.3805945907       17.2373282077
  H         8.7951335426        5.0474170102       14.3558204138
  H         9.4882433179        3.4801448711       11.5256500931
  H         7.0346374676        6.6290887299       17.4764247719
  H         8.0131466092        4.2321331480        2.6260454721
  H         5.8397744004        2.4449009529       12.6785546550
  H         2.9034076747        4.2900079688       12.4273812444
  H         4.5068021622        2.7348184232        6.1171519880
  H         4.8839272575        1.1189548454        6.0218470454
  H         3.6647572531        2.4150439424        8.4436704936
  H         5.3342146366        5.2006830413        6.8378497721
  H         0.7015780594        3.6245397695       13.1043175246
  H         0.3594196056        1.8123842340       10.5295043623
  H         3.8607024486       10.6182814023        5.2844486882
  H         1.0941025028       12.5681433425       10.5335414579
  H         5.3259553445       11.5664085734        3.7061130859
  H         4.3329246699       10.9961789141        8.9206933623
  H         5.1236604941        8.8339797345        6.6369961500
  H         3.7521966469       11.0400208559       14.8222428258
  H         2.1047661525        9.8274364106       15.4680260552
     165
 i =      300, time =      150.000, E =     -5831.3954518050
  H         4.3318325213        4.5915508773        7.6893644344
  O         4.5109662762        4.6376630091        6.6640910396
  H         1.1555723981        3.1761203105        4.8487024863
  H         2.2813806449        4.3120706743        5.2436556423
  O         1.8961540374        3.3963290845        5.5403058638
  H        12.3919064602        9.8757023453        5.1116896935
  O        13.3001806769        9.7960584075        5.6245116055
  H        10.2679477162       12.0453704805       11.5068399103
  O        10.6338133571       11.5156158166       12.3345550978
  H         6.3702632465       11.9688554701        7.8165711003
  H         5.4426628517       13.2776831297        8.1475141533
  O         5.6013450456       12.2996027072        8.4547535386
  H        10.8095625341        1.5376763034       13.5912833800
  H        10.6137167447        1.0281230456       12.0376693160
  O        10.7220748688        1.8842568615       12.6175354784
  O         5.1012033000        1.6443847240        6.5801084550
  H        11.8881745162        2.0438289981        7.4054756710
  H        12.3089553111        3.6199541422        7.3750973004
  O        12.0576952533        2.8306995652        6.7451617754
  H         6.4922833411        9.5077873501        7.3730234420
  O         6.0240060168        9.4476332913        6.4393111907
  H         5.6241274437       11.6357229909       11.2545574620
  H         6.3472044434       10.9276332490       12.5430484591
  O         5.7574504464       11.7559444773       12.2945581934
  H         2.5591071273        3.3804853264        9.1343838771
  O         3.3240980369        2.6777393918        9.1491986298
  H        13.7903927670       12.3127346624        9.4123236375
  O        13.0394380980       13.0292417267        9.5060764608
  H         9.5513395281        9.5803179536        7.7888005071
  O         9.9274108545       10.0721682585        6.9488801363
  H         9.1525024818        8.9366210686       13.3577603189
  O        10.0071848145        8.8093821063       13.9367374416
  H         8.5494608014        3.6799941427       13.6804897094
  O         8.9535844867        3.9984646377       14.5882436782
  H        10.1184006848       10.6784232932        4.4991418262
  H        11.0780756470       10.5332440689        3.1800894872
  O        10.8015582580       10.0409183294        4.0479259483
  H         5.1872338775        3.7568146725       10.0664396995
  H         6.0047503740        2.7569355864        9.0907915357
  O         6.1599499950        3.5327975366        9.7616865122
  H         8.2605473024        3.8047571076       10.5462811540
  O         9.1348995900        4.1563451879       10.9959944555
  H         8.5414754958       11.3033133662        6.4201929646
  H         7.4960343601       12.2150431524        5.5080450149
  O         7.9869739962       12.1916637597        6.4281747985
  H         1.9195096956       11.5495525883        9.6828299701
  O         0.9632688509       11.9735450458        9.7758394936
  H        11.7332516057        3.7273105118       16.2521869621
  H        10.9292674918        3.6867015602       14.8431182862
  O        11.8933232933        3.8110671227       15.2317070501
  H         5.6969822038       11.1381801915        5.4563665168
  O         5.5434615054       11.6655876889        4.5535959231
  H         7.2869209664        4.9938906229       17.2843443659
  O         6.7950245710        5.9001703798       17.1125865892
  H        12.3784951005        0.7673743616        9.9784293276
  H        11.5886295272        2.2093692828       10.0698382642
  O        11.5458957967        1.2746435883        9.6185711318
  H        12.4079462029       11.1100833466       10.5927469970
  O        12.3412738486       10.1166057108       10.2786228587
  H         4.8238521008       12.1015237765       15.1163660055
  H         4.8411049431       12.0268057025       13.1807133605
  O         4.2364882618       12.1170231016       14.2530775325
  H         4.5206146654        3.9447447175       12.7380167800
  O         3.8379447325        4.2907281719       12.0297951191
  H         3.3691499502        8.9279990150       14.3368297752
  O         3.0952367686        9.5850791377       15.1143309895
  H         7.8421583270        5.0927008198        1.3590851666
  O         7.8921790078        5.2118108457        2.3866968455
  H         1.6828676826        3.0450464273       14.2285766291
  O         1.2069390775        3.8887939952       13.8600530020
  H         1.7497748269        2.4441274246       10.8817432268
  O         0.7407408396        2.6972426585       10.8177199437
  H         6.1118320062        2.2700015615       14.2607543405
  O         6.2390950468        2.9502827855       13.4886238607
  H         9.2626672819       11.6683811010        9.2675753170
  O         9.9071837834       12.3611626023        9.7162580227
  H         2.8752687983        9.9603896092        4.4202560380
  O         3.2857873860        9.9377354453        5.3737480737
  H         3.5906450551        9.6886297457        8.6857770482
  O         3.8062403854       10.5228279485        9.2557273693
  H         8.1946644341        3.1152794500       16.3073814630
  O         7.9447377008        3.0551475483       17.3247434360
  H         1.4569280065        9.3231726608        6.0886412078
  H         2.4391725961        7.0120503131        5.8244656745
  C         0.8507846514        8.4577080009        6.5739318762
  C         1.7677475531        7.1622798285        6.7787730523
  O         0.2659984003        9.1093308690        7.8775015821
  O         2.8015973296        7.2997911989        7.9553551272
  C         0.8340079314        8.5985810461        9.1016316795
  C         2.1893684398        7.8992187625        9.1424762414
  C         0.2658381274        8.8943473674       10.3928475146
  C         2.8097867866        7.7821783266       10.4863006367
  S         1.5107051261        8.5170248262       11.7818843766
  H        -0.0879331339        8.1837305161        5.9230970651
  H         1.1470048007        6.1884897404        6.9851808402
  H         8.0846744408        7.9207042425        5.4927473190
  H         9.7389824485        6.5132294499        4.2608251684
  H         6.7511983955        9.0460538293       14.2022285743
  H        14.3261340446        6.7840465118       13.4762643893
  H        11.8163942315        6.4497133782       13.7531269091
  H         4.8818783173        7.3095015603       15.3655729012
  C         7.9910991161        6.7463327971        5.5755361634
  C         9.4528976618        6.1396737915        5.3352808234
  C         4.1951861139        7.3717235573       10.7643185702
  C        12.3554521026        6.7961671831        9.1127799978
  S         5.3172160491        7.0096636209        9.2131838705
  S        13.4892300125        5.9790096832        7.8042333350
  C         5.0197929004        7.2907886121       11.9448067958
  C        12.8009837580        6.5605229036       10.4939440311
  O         7.5184707778        6.3998752348        7.0137645877
  O         4.3809553257        7.4789835226       13.2911016843
  O        12.2947832329        7.1647567157       11.6895808749
  C        14.5418658002        5.2997305095        9.2535279552
  C         6.8563984299        7.1116959093       10.2287414049
  C        12.3640903391        5.9653864178       12.8410694179
  C         5.4234433524        7.1095674076       14.3408202127
  C        14.0530495360        5.7071852921       10.5678887087
  C         6.4551216986        7.1598938549       11.6722824415
  C        13.8645776650        5.7561036532       13.1352417199
  C         6.8488765350        7.8631164906       14.1926099618
  O        10.5103771598        6.8253944904        6.2960549050
  C         8.4848762213        6.7773151966        7.9790202407
  O         7.4977590521        7.3491865755       12.7342528339
  O        14.5427561186        5.2464007100       11.8181901361
  C         9.9652919305        6.8789897091        7.6638274512
  C         8.1631352467        7.0704076852        9.4717016496
  C        10.8360670633        7.1610040919        8.8759407115
  S         9.7240318680        7.5891442372       10.3510934829
  H         7.1480483183        6.2896513022        4.9032455270
  H         9.5994812803        4.9810361281        5.4672417601
  H        14.0125693416        4.9319979367       13.9598967499
  H         7.6132799675        7.4924470108       15.0025509808
  H        11.8019400360        5.0292213644       12.4007897242
  H         5.6021665598        5.9485693075       14.2445035079
  H        15.5899346270        4.8385275072        9.0939204333
  H        -0.8259123873        9.3695786726       10.8113662628
  O         7.1950679952        9.7645211234       10.2578047432
  O         7.8792626056       10.1965023225        9.1387262949
  H        11.4055838882       10.0826114111        9.8243205539
  H        10.3830579193        9.7777389545       13.9837838745
  H        10.5662133828        9.3694916637        6.5253901358
  H        10.7499047304       10.5528581518       11.9566966458
  H        12.2165987589       12.6344374667        9.0101509840
  H        13.1246704281       10.1852224052        6.5692335278
  H         9.7317692710       13.2561182022        9.2243843799
  H         7.6191245387        2.0840000396       17.4727436754
  H         9.1321999168        5.0046679421       14.4021625493
  H         9.5278396155        3.3308741852       11.4954352529
  H         7.0053332907        6.4799761327       17.9444447381
  H         8.0656966367        4.2469579323        2.7251856870
  H         6.2173545099        2.3699299110       12.6236062203
  H         3.0051754211        4.5613238566       12.6005686014
  H         5.1158895724        2.6846292138        6.4247368713
  H         4.6873910836        1.2776845299        5.7025461885
  H         3.3287856796        2.2717429171        8.1840773380
  H         5.1625327798        5.4424411192        6.6023224245
  H         0.7251746249        3.5270310367       13.0057717723
  H         0.4126410403        2.1251135116       10.0150193952
  H         3.3946678046       10.9503906263        5.5814129184
  H         1.0795683272       12.7813304696       10.4125882975
  H         5.5588619157       10.8615168080        3.8952657287
  H         4.4096054384       11.1464027965        8.6574792456
  H         5.1365300708        8.9369637605        6.6103676503
  H         3.6203205198       11.2255939560       14.4215887466
  H         2.0638352166        9.6380323820       14.9667433208
     165
 i =      350, time =      175.000, E =     -5831.3944968370
  H         4.3851129675        4.2569942297        7.3822906121
  O         4.6360288518        4.5435175857        6.4076605961
  H         1.3264613541        3.7150098863        4.8419326876
  H         2.7470264476        3.8145137078        5.6316972850
  O         1.8436395100        3.2894195468        5.6352196931
  H        12.4201943988       10.2311132308        5.0515554757
  O        13.2171287207        9.9082110213        5.6383835288
  H        10.1081617919       11.8221175997       11.5108490923
  O        10.6050567992       11.4575920002       12.3510615148
  H         6.6949091653       12.2261814875        7.8575461652
  H         5.6906415569       13.4824752163        8.3069061548
  O         5.8123481761       12.4595426865        8.3965192973
  H        11.3874338463        1.9115987011       13.5325815548
  H        11.0383853034        0.9072479186       12.2736885697
  O        10.7045340999        1.7674564872       12.7523484634
  O         5.0915307581        1.3653704458        6.6209334769
  H        11.8375115268        1.9584576403        7.4250867338
  H        11.7583569716        3.4753696337        6.8244656257
  O        11.9472019711        2.4952794236        6.5366987125
  H         6.6845614824        9.0000034147        7.0618701792
  O         6.1118774620        9.4629554922        6.3265989878
  H         5.0482638743       11.5434936028       11.3725126793
  H         6.5600485963       11.1798356706       11.8872662424
  O         5.7350383648       11.8261315037       12.1250049326
  H         2.3699170731        3.1282184269        8.8216522399
  O         3.2543231012        2.5863725085        8.8434520896
  H        13.8600873213       12.9350115348        8.9415650648
  O        13.0305011699       13.2427888530        9.4994988906
  H         9.5527146302        9.7420793249        7.8014400745
  O        10.0478951079       10.1267447537        6.9633519672
  H        10.1963304106        8.3838814165       13.1265356921
  O        10.1282781630        8.8477832955       14.0598290869
  H         8.5666947949        3.8293501602       13.7079517341
  O         9.0256247552        3.9927869567       14.6323544781
  H        10.1437069134       10.8359968374        4.4528798360
  H        10.7636750277       10.4179678059        2.9974697090
  O        10.7103111398       10.1027835793        3.9831936506
  H         5.1635179557        3.8044150880       10.0622205603
  H         5.7549157093        2.4621771628        9.4057505589
  O         6.0762951320        3.3663778577        9.8009381699
  H         8.2273932426        3.9880901383       10.6407186562
  O         9.1529526813        4.0544005983       11.1171422176
  H         8.6841267576       11.4266669631        6.5763152529
  H         7.5871050430       12.2080508304        5.5964347530
  O         7.9647612865       12.1867004380        6.5653444995
  H         1.7813363149       11.5378526600        9.3563247159
  O         0.9855934153       12.0264381495        9.8324296900
  H        11.7578043455        3.8036879911       16.3837429543
  H        10.7797847493        3.7156629430       15.0678622591
  O        11.7850749026        3.6333581684       15.3633646852
  H         5.6146889012       11.7614788705        5.4295613999
  O         5.7745145842       11.8441950935        4.4022508878
  H         6.7743089021        4.9224675430       17.3258087712
  O         6.8635795853        5.9641947479       17.3383651451
  H        12.3383835793        0.3472506717        9.7060199399
  H        11.7868764931        1.8492074159       10.1807218129
  O        11.5186929085        0.9966074816        9.6498010764
  H        12.5791912099       11.3222472726       10.2881826074
  O        12.2929542496       10.3011136887       10.2881221733
  H         4.8272624105       12.4400015149       15.0465352957
  H         5.0061462524       11.8867401866       13.2889681044
  O         4.2274233427       12.0962304355       14.2675941878
  H         4.4970444650        3.6486528380       12.7364083241
  O         3.8293224975        4.1146586760       12.0866193639
  H         3.5482384626        8.8413871608       14.2602671384
  O         3.0944141060        9.5258657253       14.9267580950
  H         7.8297122991        4.8876178763        1.2540464036
  O         7.8195598798        5.1478873201        2.2570011443
  H         1.5615286834        2.9853674057       14.2112906823
  O         1.0779616958        3.8258156331       13.8483398964
  H         1.7387059364        2.0613704702       10.6715599774
  O         0.8663091325        2.5946221449       10.8619037650
  H         6.3844613626        2.0119286832       14.0250905856
  O         6.4015436128        2.8637478578       13.4352750746
  H         9.1207952695       11.8875122201        9.5230915592
  O        10.0075058146       12.4509987708        9.6210874706
  H         3.5667543476        9.9737885791        4.2614120353
  O         3.3483893537       10.0952281724        5.2688744204
  H         4.1126169659        9.7659932464        8.9494289653
  O         3.8143292173       10.7269575036        9.2138670362
  H         8.2871219294        3.0417173026       16.2444375266
  O         8.0327013959        2.9986340515       17.2635486528
  H         1.5580100920        9.5053254688        6.1978931886
  H         2.2660093547        6.9146287003        5.9367588458
  C         0.8489227988        8.6529491307        6.5593663604
  C         1.6405748530        7.2783527742        6.8616696466
  O         0.0666736627        9.1764067404        7.8082664201
  O         2.6957880129        7.4965844915        8.0139880088
  C         0.7441381214        8.7927654412        9.0283893058
  C         2.0099024659        8.0223011767        9.1279162720
  C         0.2203782000        9.0983013302       10.3147736632
  C         2.6497876660        8.0222711622       10.4472060556
  S         1.3704132361        8.7335988755       11.6636184622
  H         0.0099546057        8.4632015830        5.7617799912
  H         0.9307795668        6.4270507249        7.2313559939
  H         7.9996167617        7.8325022600        5.3678347983
  H         9.9413380302        6.2635164452        4.2664312989
  H         6.4268839152        8.9529216436       14.0359205867
  H        14.2338915889        6.1763714358       13.8929683122
  H        11.6451514846        6.7110651732       13.6111147244
  H         5.0300877662        7.2879176821       15.4590263588
  C         8.0295602908        6.6701219535        5.5468976425
  C         9.5287200771        6.0784855505        5.3486697068
  C         4.0638225640        7.5135804815       10.7421161275
  C        12.3272356757        6.6302243579        9.1886881186
  S         5.2126404060        6.9430142719        9.2443615664
  S        13.4862101377        5.8987885268        7.9615204767
  C         4.9413127577        7.4267534790       11.9304635774
  C        12.9814209043        6.5399711081       10.5047660437
  O         7.5970085540        6.4224526746        7.1185405834
  O         4.4685396578        7.5154794539       13.3442816707
  O        12.4132895733        7.0790664067       11.6863941803
  C        14.5731219325        5.1032742729        9.2685920432
  C         6.8981039261        6.9986144596       10.2178953059
  C        12.1499534097        6.0483295453       12.7808462296
  C         5.5876617102        6.9583685532       14.4884915712
  C        14.1222913457        5.4770048286       10.6355268465
  C         6.3895354356        7.3146451669       11.6286541405
  C        13.6165475583        5.4217099556       13.2393807095
  C         6.8253734982        7.8258948407       14.0433156297
  O        10.4987842410        6.8706193487        6.2821253764
  C         8.6101330624        6.8191376679        8.0342385626
  O         7.4054212832        7.4289036778       12.7830759534
  O        14.6343542796        5.1099203804       11.9389171596
  C        10.0675225832        6.9328254891        7.6744760983
  C         8.1859841047        7.0505351320        9.5963077475
  C        10.9421234400        7.0809639881        8.8560645995
  S         9.8614735262        7.5896204312       10.3950059891
  H         7.1814966828        6.0663141299        5.0104385486
  H         9.5667934164        4.9360701642        5.6501762867
  H        13.4580686294        4.4124067365       13.8113625694
  H         7.6972626291        7.7917712794       14.8314182363
  H        11.4328128149        5.1924726700       12.3822951127
  H         5.6431418178        5.7921326293       14.3835016248
  H        15.4584346946        4.4716223132        8.8747605358
  H        -0.8320883626        9.7324033863       10.5631182631
  O         7.0972865483        9.9545909890       10.3565056329
  O         7.7732026485       10.3035282903        9.2213826830
  H        11.8209212833       10.2535005257        9.3597252496
  H        10.1236781312        9.8586152515       13.7821642907
  H        10.2199952588        9.2653967355        6.3965303230
  H        11.3056576669       10.8491812926       11.8791449306
  H        12.1987270631       12.9528974762        8.9410441702
  H        12.8765759517        9.9828788425        6.6141372366
  H         9.7043528341       13.4274274211        9.4318166038
  H         7.9016899295        1.9937841521       17.4744580618
  H         8.9060480975        5.0128822882       14.7945462299
  H         9.4343342190        3.0694470027       11.3016381350
  H         7.0119875080        6.1820021010       18.3398899702
  H         8.1067098935        4.2647356209        2.7199180016
  H         6.6510389263        2.5209376132       12.4827463186
  H         3.0534802367        4.4449462430       12.7006194982
  H         5.5566294525        2.2928351426        6.7030771961
  H         4.4360265975        1.5155846764        5.8281235040
  H         3.2746727676        2.0313819417        7.9612239295
  H         5.4604691380        5.1586202482        6.5577919236
  H         0.8943110664        3.5936510888       12.8473303017
  H         0.2728075844        2.4471078297       10.0234332449
  H         3.3658255487       11.1288934050        5.3636319126
  H         1.4138553667       12.9207243882       10.1386886370
  H         5.7971692206       10.8385577229        4.1402850798
  H         4.5504232490       11.3422834345        8.7622629456
  H         5.1335423609        9.2136478758        6.5758273380
  H         3.7560531107       11.1893361689       14.6112806397
  H         2.0982689361        9.2527916001       14.9511134867
     165
 i =      400, time =      200.000, E =     -5831.3796520429
  H         4.3962665926        4.1788507478        7.1728217988
  O         4.8022942145        4.4082274651        6.2332775283
  H         1.3561052226        3.8829636009        5.1684182296
  H         2.8403527166        3.5429810840        5.6868209361
  O         1.8568289463        3.2072804835        5.7758397991
  H        12.2741952507       10.0515275034        5.0434820702
  O        13.1212422359       10.0576447556        5.6506205370
  H        10.1707982691       12.0432383782       11.7899554639
  O        10.5468259396       11.3701268046       12.4902100571
  H         6.7708225359       12.3939341592        7.6403783207
  H         5.7300771496       13.6518490496        7.9593151130
  O         6.0622332666       12.7492021209        8.3506096882
  H        11.3626455442        2.3310157373       13.3523584651
  H        11.3285825228        0.8309340782       12.6793884793
  O        10.7297803202        1.6556331055       12.8731596856
  O         5.0377325026        1.1013398569        6.6788876760
  H        11.5354728200        1.9063322733        7.3467142061
  H        11.8869390514        3.1985018316        6.3834693757
  O        11.8028704009        2.1639786563        6.3703910403
  H         6.3912461060        9.0198064502        7.1700051568
  O         6.2195202578        9.4380653885        6.2312383275
  H         4.7413450030       11.6597990513       11.2673754074
  H         6.4293794819       11.0218455772       11.2822232277
  O         5.6371772031       11.8639191372       11.7984567696
  H         2.2663055500        2.8456317210        8.1398238869
  O         3.1855919852        2.5188068599        8.5054459238
  H        13.9713766439       13.5075886508        9.0295438522
  O        13.0179842280       13.4429654138        9.4474395042
  H         9.6774777651        9.6352742591        7.8006129753
  O        10.1805093926       10.1087350350        7.0131011886
  H        11.0867494904        8.4195726781       13.7556509133
  O        10.2263937135        8.8705585524       14.1145120196
  H         8.8197964288        3.9280688626       13.6658245584
  O         9.0558227002        4.0665842105       14.6762383232
  H        10.1978119945       11.1319398985        4.1942083085
  H        10.5532641713       10.1897887300        2.8988319408
  O        10.5569051188       10.1923465905        3.9344212941
  H         5.3924984456        3.8044242293       10.4664057150
  H         5.3661395708        2.3933670222        9.7296580949
  O         6.0130705969        3.1914456317        9.8886525487
  H         8.4336826458        3.9766621186       10.5253631631
  O         9.1257306348        3.9390464105       11.3013676579
  H         8.6949216764       11.4555168110        6.8438050075
  H         7.6676539485       12.1119215826        5.7187778708
  O         8.0392587069       12.2564857860        6.6748315143
  H         1.5412910845       11.3408106333        9.4835127146
  O         0.9960097876       12.1505389933        9.8443192056
  H        11.9681087400        3.4509364073       16.4543174646
  H        10.7499562766        3.8774188771       15.4019183887
  O        11.7000853811        3.4424541617       15.4564550065
  H         5.4794626385       12.1365011441        5.1752835427
  O         6.0173312170       12.0203607659        4.2913064998
  H         6.8828096655        4.9443813531       17.5010644678
  O         6.9049784285        5.9875421241       17.5192599365
  H        12.1874232175       -0.0828146950        9.6464713817
  H        11.8924308105        1.3319210770       10.4138409067
  O        11.5074972595        0.7226121856        9.6670742932
  H        12.7159922056       11.3775804610        9.7134788365
  O        12.2729949489       10.5687902566       10.2220012374
  H         4.3465246092       12.5055460865       15.1873811418
  H         5.3222901782       11.7602980002       12.8639825850
  O         4.2236767925       11.9743578582       14.3133294322
  H         4.4715596704        3.5431362340       12.8661280279
  O         3.8425045272        3.9310964348       12.1320047446
  H         3.4328491856        8.8073141621       14.0087175416
  O         3.1679882888        9.5160049324       14.7344467252
  H         7.8889823060        4.8717067474        1.1572027924
  O         7.7642935026        5.0675797932        2.1674693685
  H         1.1548171314        2.7870307841       14.2957681660
  O         1.0731238785        3.7180321746       13.8474088160
  H         1.6373923421        1.8854936027       10.2906223235
  O         1.0259659469        2.4742590408       10.8943591433
  H         6.7536458283        1.7909478281       13.5151490086
  O         6.5683022575        2.7915937859       13.3176466392
  H         9.1115283807       12.1956061057        9.1536096198
  O        10.0236393079       12.5819567539        9.4881967902
  H         4.0148951118       10.0859013005        4.2549767916
  O         3.4602583873       10.2660862991        5.1152685397
  H         4.3387359490       10.1333225987        9.6370458616
  O         3.8320634008       10.9496731227        9.2401035055
  H         8.5950097403        3.1146376111       16.2912297192
  O         8.0926986690        2.9655629977       17.1948901604
  H         1.5652356855        9.6624246724        6.4103049973
  H         2.1949729734        7.1069054383        5.8660244275
  C         0.7982299260        8.7806680708        6.5190719063
  C         1.5791281921        7.4216533000        6.8181679188
  O        -0.1411256964        9.1007314517        7.7400676928
  O         2.6241349017        7.6662609698        7.9172160588
  C         0.6000212575        8.9254698140        9.0312113898
  C         1.9738496332        8.2465835521        9.0956041520
  C         0.1454118142        9.4032972786       10.3124686725
  C         2.5310353489        8.0294825846       10.4714972770
  S         1.3432196602        8.9054433268       11.6369580821
  H         0.0788511917        8.7448250627        5.5960898970
  H         0.8859160991        6.5406863524        7.1618751157
  H         7.9773155500        7.6941318722        5.3623275528
  H         9.9475086536        6.1676958559        4.3830772399
  H         6.7403335787        9.0671837944       13.9849873804
  H        14.0547642833        5.5389642668       14.0046604372
  H        11.7230684312        6.4783680467       13.7794689355
  H         5.0200705460        6.9701300394       15.3481221649
  C         8.1032637838        6.5749709288        5.7034573100
  C         9.5704078389        6.0342845157        5.4855065662
  C         4.0783798002        7.5834883260       10.7714100796
  C        12.3803791666        6.6499826450        9.2660326052
  S         5.1179420384        6.9467176509        9.2441195222
  S        13.4863380388        5.7142225129        8.0374804816
  C         4.9539407947        7.5746031783       11.9732190049
  C        12.9420478828        6.3897295297       10.5854365942
  O         7.5517911348        6.4484395923        7.1028817322
  O         4.4437103268        7.4592542649       13.3610704737
  O        12.4496365109        7.1550501830       11.7157052180
  C        14.5233006763        4.9212211301        9.4043362496
  C         6.8169888727        7.0843476433       10.1900555062
  C        12.1013183651        6.0080800429       12.7727997158
  C         5.5537898559        7.0065642652       14.3066517450
  C        14.1037746607        5.4116853100       10.7262369643
  C         6.4130186246        7.3528938209       11.6822915859
  C        13.4701608020        5.1048261705       13.0832002844
  C         6.8911971466        7.9081332217       14.1152815051
  O        10.5623960234        6.8674348957        6.4522644255
  C         8.5871205255        6.8630462495        8.0572485817
  O         7.4903297796        7.4242543865       12.5998962391
  O        14.5508277453        5.0377998560       11.9880759840
  C        10.0812677329        6.9482842020        7.8331641328
  C         8.1834003231        7.0793945490        9.6119933239
  C        10.9995710295        7.0922308800        8.9846644795
  S         9.9200112026        7.5016784904       10.4620854860
  H         7.4473749518        5.8315158102        5.0652325610
  H         9.5793824827        4.9051969777        5.8305999917
  H        13.1342433302        4.0087170829       13.3812040116
  H         7.8343015610        7.6745668932       14.7748394284
  H        11.2538411970        5.3462413663       12.2834453400
  H         5.8346253038        5.9083294193       13.9733760421
  H        15.4334057976        4.2540036088        9.1515429797
  H        -1.0394037227        9.7890101545       10.5915545534
  O         7.0173868144       10.1710115077       10.4931527836
  O         7.6959966226       10.4091850641        9.3076863069
  H        11.9457146027        9.9008200327        9.4934554639
  H        10.0674033388        9.6452267305       13.4239398926
  H        10.0912977916        9.4078085298        6.2464101603
  H        11.2654293920       10.9193355233       11.8838415589
  H        12.3794664392       13.1739951119        8.6585366260
  H        12.7517214977        9.7924691645        6.5811317735
  H         9.7936058922       13.5770724441        9.6901574845
  H         8.1643908148        1.9483507006       17.3638815975
  H         8.4088343398        4.8135313913       14.9944053122
  H         9.5291118319        2.9787920940       11.2471202152
  H         7.1208570408        6.1941011709       18.5079098560
  H         8.0621045873        4.1744815607        2.6028954850
  H         6.7572419047        2.8667372924       12.2908937126
  H         2.9348925051        4.0674560687       12.6271696768
  H         5.7583816789        1.8504691080        6.6715737986
  H         4.5355643729        1.2622572362        5.7837327619
  H         3.5243549692        1.8358734803        7.7842884778
  H         5.5705425089        5.0612156265        6.4787338666
  H         0.7830253888        3.4717886798       12.8774059471
  H         0.0466222344        2.2504194848       10.6280741356
  H         3.3094108474       11.2900038955        5.0398929959
  H         1.7494681715       12.8613716955        9.9274393335
  H         6.4883833143       11.1034519144        4.4556798720
  H         4.5701982705       11.4918241691        8.7038764848
  H         5.1756811454        9.5036681757        6.1903153469
  H         3.7371292527       11.0832092107       14.5763042357
  H         2.1375109057        9.6187402844       14.7182661601
     165
 i =      450, time =      225.000, E =     -5831.4048912311
  H         4.7227263105        3.9978844657        7.1614643124
  O         4.9676417023        4.2292622934        6.1705184044
  H         0.9882978801        3.4582846585        5.5628716783
  H         2.6223428543        3.8295986299        5.5119371508
  O         1.9202839583        3.1669590838        5.9040259120
  H        12.2172734867       10.0605078184        4.9733369531
  O        13.0088944181       10.2036971813        5.6341527899
  H         9.6514501564       11.6923750574       12.1286404326
  O        10.4991764210       11.3143856656       12.5974252992
  H         6.9506464028       12.6521941096        7.9433632046
  H         5.8891856350       13.9042396024        7.7914325880
  O         6.0902833582       13.0718995263        8.3802661196
  H        10.7781278438        2.0513007734       13.9044707266
  H        10.9458831139        0.6002368922       13.1746753143
  O        10.8181306510        1.6096868893       12.9544982546
  O         4.9865572345        0.8216540567        6.7056033007
  H        11.5449583225        1.5679710011        7.2500250948
  H        12.3641786671        2.6069676591        6.3164439320
  O        11.6267570847        1.8765372009        6.2551613098
  H         6.4226977320        9.4236831107        7.1792841942
  O         6.2752225679        9.3930474508        6.1467719046
  H         4.4912670159       12.3731382480       11.1157662583
  H         6.3916346263       11.1120587981       11.1494006339
  O         5.3676084126       12.0145342480       11.5405939357
  H         2.5284744872        2.5734730539        7.3139869743
  O         3.0850031608        2.4573373968        8.1960111813
  H        14.0193751909       13.0825460419        9.4252073761
  O        13.0608011547       13.4867929453        9.2894137842
  H         9.9336824238        9.4379394273        7.8643860873
  O        10.2471152886       10.0735119975        7.1005187005
  H        11.2484850016        9.0654781686       14.5617365726
  O        10.3235239929        8.8498505011       14.1300456834
  H         8.8273536906        3.6243221584       13.8712958508
  O         9.0356726534        4.2374773430       14.6925468609
  H        10.5228475542       11.3164031326        3.8106898170
  H        10.4916235092        9.9143122000        2.9644086941
  O        10.3504681203       10.2977496723        3.9165303968
  H         5.4542604911        3.9499214568       10.2873346899
  H         5.1373946457        2.4245110039        9.9576903063
  O         5.9506418864        3.0619451336       10.0559630172
  H         8.5186868015        3.7207366357       10.6418315234
  O         9.1073980782        3.8088798768       11.4932734602
  H         8.9013414676       11.4719229010        6.6600239851
  H         7.8760223362       12.4353635996        5.7444624877
  O         8.3061066725       12.3351391348        6.6874524694
  H         1.2622420055       11.4178763118        9.5638553476
  O         1.0096602119       12.3931530819        9.8169570971
  H        12.0123159515        2.8864079044       16.4029552347
  H        10.8114071100        3.7999671013       15.7425039918
  O        11.6834380751        3.2782810340       15.5020324004
  H         5.4963035698       12.4528965390        4.8157196978
  O         6.2927338934       12.1404654545        4.2269102940
  H         7.3966023379        5.0250335410       17.7560142029
  O         6.9197537584        5.9457627487       17.6369121675
  H        12.2792489290        0.0095124606        9.8659479415
  H        11.1661186480        1.0335564183       10.5900593434
  O        11.4243373738        0.5917292581        9.6879730084
  H        11.8304927582       11.6502581999        9.8486693310
  O        12.2970456330       10.7471085663       10.1423190667
  H         4.3746266544       12.3524726280       15.1791363751
  H         5.2792631218       12.1435205917       12.5766193094
  O         4.3096443639       11.9212995285       14.2422567044
  H         4.4694226528        3.2199712627       12.8798473340
  O         3.9144639704        3.7690882771       12.1925309582
  H         3.5147317380        8.7180108451       14.0517160342
  O         3.1376473993        9.4913090500       14.6494060159
  H         7.9894201823        4.9931868475        1.1127871798
  O         7.7314785529        4.9788324548        2.1160686084
  H         1.1541225212        2.7159212390       14.4874606003
  O         1.1319933766        3.5499679167       13.8730180255
  H         1.8276868687        2.2044318333       10.1467727223
  O         1.1346781221        2.3581725218       10.9202993011
  H         7.0530836167        1.7687883677       13.1537371222
  O         6.7214448882        2.7507912805       13.1394837331
  H         9.1105070969       12.6012095805        8.9435809771
  O        10.0171670703       12.7843503833        9.4081188176
  H         3.9702016904       10.3744467340        3.9589227775
  O         3.6161237787       10.4221656318        4.9368533382
  H         4.2602153879       10.2350431145        9.4875488808
  O         3.9204175113       11.2009582031        9.3193029660
  H         8.3262933308        2.9570003583       16.1198719831
  O         8.1656118214        2.9388743066       17.1520099832
  H         1.3465329318        9.8935852276        6.5247670838
  H         2.3344656921        7.4522060238        5.7360329526
  C         0.6829287135        8.9191300721        6.5411611284
  C         1.6001364325        7.6088926920        6.6402135560
  O        -0.2203702176        9.0046855636        7.8266165421
  O         2.5908211318        7.7979664226        7.8763103974
  C         0.6057610749        8.9530136258        9.0248234948
  C         1.9384055178        8.2502215364        9.0702793153
  C         0.2035056447        9.4019501467       10.3103295526
  C         2.6155410412        8.1553167082       10.3813245937
  S         1.3824812742        9.0287557356       11.6877382055
  H        -0.0967282287        8.9403591690        5.6679274101
  H         0.9667984849        6.6404366048        6.8660095637
  H         8.1557142062        7.6717154823        5.3768413979
  H        10.1334254222        6.0996347258        4.6271507763
  H         6.8419857943        8.9985206395       14.0313026405
  H        13.8464301439        4.9837849658       14.1353940843
  H        11.7552448570        6.3506626411       13.8181459568
  H         5.2958377864        7.3365312332       15.2785919387
  C         8.1337660531        6.5429849602        5.7000279081
  C         9.7118092931        5.9745239840        5.7198047088
  C         4.0143140741        7.6711071687       10.6979028758
  C        12.3363887900        6.6456631451        9.2134064342
  S         5.1035814504        7.0594370057        9.2211189733
  S        13.4607071280        5.4873338650        8.0458973314
  C         4.9077152084        7.5136891685       11.8389191181
  C        12.9540613188        6.5215949237       10.5940558967
  O         7.5723815557        6.5010004811        7.2390254846
  O         4.4201175499        7.5106251648       13.1808397975
  O        12.4778096935        7.0799747885       11.8701142032
  C        14.3891978498        4.8485019383        9.4737028693
  C         6.7574330622        7.2206207922       10.1823395303
  C        12.0992705641        5.8550068010       12.8150250293
  C         5.6569871824        7.0358034257       14.2044867070
  C        13.9265840448        5.3880750884       10.7524907548
  C         6.4521316447        7.3863180794       11.6747477363
  C        13.2909142667        4.8396697696       13.1147347692
  C         6.9651511223        7.8276102314       13.9495239951
  O        10.6431210413        6.7827504596        6.5811138984
  C         8.5425564733        6.8403324495        8.1490007992
  O         7.5006736416        7.5069527776       12.5869815169
  O        14.4856414035        5.0300599903       11.9760268381
  C         9.9975621593        6.9115612780        7.9249850560
  C         8.1670279998        7.1758309534        9.6028542797
  C        10.8680503771        7.0570758689        9.0614605663
  S         9.7625216116        7.4014873770       10.6360243801
  H         7.4131716290        5.8720378201        5.0594889664
  H         9.7608310902        4.8359305751        6.0441557986
  H        12.9264876196        3.7199901224       13.0245465974
  H         7.8489279379        7.4987212113       14.6599042208
  H        11.1997367756        5.3118536223       12.2820820500
  H         5.6792484848        5.8730619087       14.0382091306
  H        15.2931040962        4.1270019935        9.3976970171
  H        -0.7518956267       10.2199090645       10.5066246292
  O         7.0156454751       10.1837205769       10.5883642831
  O         7.6848261615       10.5252678963        9.3292375244
  H        11.6778670430       10.0512864380        9.6762399100
  H        10.1602856996        9.7730485268       13.6449256968
  H        10.2577778424        9.4314651195        6.2819473979
  H        11.1450539067       11.1228872786       11.7887673421
  H        12.8818391375       13.5063844480        8.2624448522
  H        12.6368457070        9.8389335371        6.5337517496
  H        10.1541210307       13.8198556524        9.3583619164
  H         8.1195337138        1.9640260774       17.4858971186
  H         8.1875092010        4.8308684982       14.7172114226
  H         9.6442459465        2.9181100050       11.5309739361
  H         7.3188091192        6.5391753975       18.3879870522
  H         7.8655083084        3.9842306124        2.3776866646
  H         6.7807104923        2.9809382007       12.1199192260
  H         2.9318394421        3.6650335454       12.5169413995
  H         5.6989084003        1.5770877491        6.7750371041
  H         4.9395627396        0.6443405103        5.6859978204
  H         3.7696253829        1.7170692351        7.9412377183
  H         5.4180611139        5.1611124514        6.2569731366
  H         0.8591162655        3.1717885664       12.9386628564
  H         0.4279013530        1.6065418482       10.7988712372
  H         2.9455067698       11.2149104556        4.8746129990
  H         1.9422229596       12.7987705925       10.0077964311
  H         6.4079345661       11.1505299833        4.5397594032
  H         4.7503659612       11.7284156335        8.9370588284
  H         5.3943109678        9.9400354735        6.0345662922
  H         4.0848448868       10.9056664457       14.4389080462
  H         2.1922652110        9.7183243690       14.3041524510
     165
 i =      500, time =      250.000, E =     -5831.4087954368
  H         4.6279060148        3.7153535951        7.0403004569
  O         5.0910010394        4.0451573116        6.1591868594
  H         0.8890340557        3.2504457630        5.7540503929
  H         2.2668399264        4.1363077979        5.5908406974
  O         1.9214820006        3.1838650854        5.8182299563
  H        11.9943312833       10.4212395914        5.0854409881
  O        12.8978031431       10.3134946873        5.5915751415
  H         9.5377115008       11.3627066597       12.1093462212
  O        10.4080988541       11.3009907927       12.6744403092
  H         6.8439584086       12.8953896406        7.9712626933
  H         5.7713596816       14.1260683232        7.7677998147
  O         6.0334129648       13.3660221066        8.4358063095
  H        11.1435708408        1.9918466492       14.0001965634
  H        10.1861717455        0.8053105251       13.2845468158
  O        10.9019683722        1.5301383382       13.0799178312
  O         5.0718116271        0.4987892686        6.7257169848
  H        11.2866935554        1.1260924545        7.1102913268
  H        12.4828487591        1.8689723587        6.2933501206
  O        11.4786146385        1.6254995897        6.2167618044
  H         6.8737655291        9.9255525399        6.7650115382
  O         6.2951862660        9.4000844872        6.0743609395
  H         4.4883881870       11.9194086448       10.8262045798
  H         6.2618225779       10.8400516312       10.9971284714
  O         5.1590219017       12.3204190637       11.5060927377
  H         2.4879723880        2.7357311318        7.3396587388
  O         3.0723183834        2.3680369235        8.1320216162
  H        13.9703251918       12.9172158929        9.5796357296
  O        13.2175012489       13.4347732288        9.0785861543
  H         9.5489155937        9.7265345111        7.8662538771
  O        10.2917291636       10.0257769875        7.1957951652
  H        10.4434051978        9.2598716129       15.1330872135
  O        10.4494108023        8.8152515329       14.1922650604
  H         8.6339931300        4.1225027185       13.6678888077
  O         8.9481606079        4.3631115805       14.6450341556
  H        10.4544038726       11.3314258751        3.5627263862
  H        10.2568755138        9.7814596759        3.0874714675
  O        10.1743920134       10.3962933173        3.9175620187
  H         5.4319881718        3.9314226953       10.2050861550
  H         5.1738947736        2.4224349279       10.6372361685
  O         5.9099167463        3.0075377651       10.1910016370
  H         8.6017445871        3.3607127167       10.8089005570
  O         9.1450631646        3.6901227035       11.6280512875
  H         9.1901805458       11.5493514654        6.6630362014
  H         8.0572652529       12.4558295398        5.7990069939
  O         8.6342959361       12.4401218658        6.6706026531
  H         1.1027858310       11.6908381554        9.4584040695
  O         1.0130962028       12.6755254537        9.7823064056
  H        11.8498257830        2.3874996737       16.2347582235
  H        10.8082452838        3.6002275701       15.8785256603
  O        11.6543123221        3.1137197438       15.5221833930
  H         5.6662397512       12.5578560118        4.5733849683
  O         6.5745115796       12.2209081024        4.1934732150
  H         7.5744054948        5.0406783551       17.7613637074
  O         6.9492310520        5.8818935253       17.7164678122
  H        12.1160076225        0.0747774606        9.9362601651
  H        10.8248964234        0.8272964731       10.6134538577
  O        11.2480158963        0.6054240560        9.6948982205
  H        11.6599442407       11.5442662654        9.4192967246
  O        12.1835370507       10.9237594643       10.0945839471
  H         4.7891980913       12.3917901483       15.0330372563
  H         4.7172377981       12.1908308679       12.3917621736
  O         4.4684736356       11.9613510075       14.1510896632
  H         4.6939960217        3.0550077699       12.7848378234
  O         4.0059102619        3.6227853836       12.2370395490
  H         3.4741981699        8.8022046747       13.9767181570
  O         3.0363557815        9.4478382021       14.6662783073
  H         7.9394330782        5.1333491123        1.1169773791
  O         7.7256272570        4.8885809625        2.1017097822
  H         1.4869397774        2.5300109095       14.4504856293
  O         1.2096161978        3.3596257696       13.8957937872
  H         2.0451988061        2.6640817882       10.4316319843
  O         1.2239607122        2.2105146911       10.8899688888
  H         6.9998046391        1.6689047709       13.0097952973
  O         6.8394830592        2.6924260812       12.9923825489
  H         9.2829380426       13.0580645484        8.6555365833
  O        10.0125427247       12.9961854223        9.3991675770
  H         3.6755357745       10.6228647550        3.6997789887
  O         3.7568460430       10.5984241889        4.7339812883
  H         4.2606152505       10.4781695468        9.3764949236
  O         3.9561373055       11.4650538580        9.2571768147
  H         8.2762296996        3.2308483862       16.1625306821
  O         8.2567365473        2.9416155292       17.1763744472
  H         1.0520425942       10.1333993819        6.5664396152
  H         2.4243710483        8.0311237105        5.6622238593
  C         0.5911525362        9.0423067035        6.6428995523
  C         1.6661374407        7.8736181634        6.5471735508
  O        -0.2335424544        8.9743371411        7.9283966354
  O         2.6276397155        7.7948431292        7.8108486934
  C         0.5888717716        8.8316422628        9.1045321242
  C         1.9926515860        8.2247019936        9.0653584065
  C         0.2199206317        9.4129212102       10.3673230960
  C         2.7465064278        8.2885687957       10.3550544989
  S         1.5272978668        9.0569023159       11.6373524835
  H        -0.2144418133        8.9027676922        5.8014175714
  H         1.1261503288        6.8270694856        6.4850072064
  H         8.4015988918        7.6455837043        5.3823926595
  H        10.1443566016        5.8870181354        4.7242115736
  H         6.8759930805        9.0181918048       13.9847934617
  H        13.7322712543        4.6273016246       14.1169359420
  H        11.7070082055        6.3884606465       13.8409414558
  H         5.0931984819        7.2771257119       15.3389890106
  C         8.2422809156        6.5416767847        5.7937721625
  C         9.6652003828        5.8176132248        5.7956537277
  C         4.0838818046        7.6921702843       10.5981892978
  C        12.2725293533        6.6070185128        9.4125840198
  S         5.1911996681        7.2555103326        9.0516107372
  S        13.2685962955        5.4044523018        8.0576268726
  C         4.9131916821        7.5469535357       11.8060551130
  C        12.9150580884        6.4084777019       10.7166176637
  O         7.5829167038        6.5223606278        7.1819130264
  O         4.5237472133        7.5478119690       13.2267141555
  O        12.4102617261        6.9997527418       11.8694970896
  C        14.3094243081        4.6971918690        9.4671789299
  C         6.7272989363        7.2155970120       10.0550983104
  C        11.9595674666        5.7511884585       12.8958162319
  C         5.5011367360        7.0404724435       14.2640049390
  C        13.9786725452        5.3830767909       10.7658055510
  C         6.3934522622        7.4582755136       11.5130695908
  C        13.2662120427        4.6677287851       13.0390800513
  C         6.9425811726        7.8431032811       13.9241394842
  O        10.6568082697        6.6854184346        6.6970572943
  C         8.5185558880        6.8826223367        8.2345677285
  O         7.4084279872        7.5253111485       12.4245553115
  O        14.3976045188        5.0133451735       12.1011885320
  C        10.0070947033        6.8884503458        8.0325840419
  C         8.1316002818        7.1401890406        9.5824764070
  C        10.7777938820        6.9686351700        9.2674889645
  S         9.5997683661        7.3225531534       10.7820928766
  H         7.5584906872        5.9513716561        5.0415553078
  H         9.6953694478        4.7134768404        6.2061778782
  H        12.9108298683        3.5717676449       12.7510130831
  H         7.8625400236        7.4687118998       14.5623906436
  H        11.0190901597        5.2696898508       12.3746535397
  H         5.6032650300        5.8792924894       14.0817396183
  H        15.0050620990        3.7694551638        9.3674809267
  H        -0.8929188458        9.8335658659       10.8166587726
  O         7.0783626323       10.2010237362       10.6052005444
  O         7.6796265334       10.6011475861        9.3351421992
  H        11.7262186093       10.0167687879        9.8820678082
  H        10.5891913802        9.6574666926       13.5683444315
  H        10.2330504706        9.3188635963        6.4345755135
  H        11.1117814823       11.0929194703       11.9219056781
  H        13.7731085656       13.8665525713        8.3154050464
  H        12.6508474118       10.5867888144        6.5653123704
  H        10.6389737443       13.7877876879        9.1428405876
  H         7.6966449950        2.0719996501       17.2403657818
  H         8.4106423974        5.2166086657       14.8893234930
  H         9.6971274359        2.8640886922       11.9668746409
  H         7.5856256920        6.6777089761       17.9189215601
  H         7.5321598492        3.8710537634        2.0471444736
  H         6.7315779251        2.9098743131       11.9678371323
  H         3.1804668140        3.7006869733       12.8801781424
  H         5.5720637375        1.4102626393        6.6671136409
  H         4.7931352697        0.3307289835        5.7421730871
  H         3.2822400881        1.3858645409        7.8718850658
  H         5.2702774026        5.0524272227        6.3382533863
  H         0.8543586508        2.9556871321       13.0007778039
  H         1.3033950929        1.2356880350       10.5415874260
  H         2.7730856242       10.7364737880        5.0467968634
  H         2.0116503481       12.9519715445        9.8470643336
  H         6.5644998921       11.2539986769        4.6065058042
  H         4.6625645949       11.9274249685        8.6201658456
  H         5.3204698647        9.5567830595        6.4019885214
  H         3.9031009989       11.1160806716       14.4306215991
  H         2.1269193475        9.7537982814       14.2887071501
     165
 i =      550, time =      275.000, E =     -5831.3884462711
  H         4.5353939388        3.3993101076        6.9280666102
  O         5.1284378275        3.8640991677        6.1938788273
  H         0.8376270973        3.5846618684        5.4666688846
  H         2.4009920200        4.0923275092        5.4122134445
  O         1.8125861779        3.2538327576        5.5965999315
  H        11.8318825869       10.5431242861        5.1455655738
  O        12.7805579848       10.4493865929        5.5650602746
  H         9.4950644204       11.2314879640       12.0723887039
  O        10.3330548600       11.2722568303       12.6803153576
  H         6.9321543444       13.1345071063        8.3683143991
  H         5.7935648137       14.1271912671        7.6559796050
  O         5.9724297605       13.5236436083        8.4902223257
  H        11.5500758281        2.0477557970       13.7173322029
  H        10.2012706350        1.1677054275       13.8622357289
  O        10.9052191875        1.4449494960       13.1541532027
  O         5.1334380141        0.2540571051        6.6731583167
  H        10.8256623672        1.2597556430        7.1217845291
  H        12.3164576373        1.2227936846        6.5289346474
  O        11.3344142995        1.3488220363        6.2162059340
  H         6.7807692729       10.2248477656        6.6122442607
  O         6.3921036904        9.4797805720        5.9951319197
  H         4.3522047373       12.2424991671       10.9228828513
  H         6.6730805997       11.2753594585       11.0683274027
  O         5.1210635587       12.5792999342       11.4948127047
  H         2.3625913370        2.5923533233        7.6309083493
  O         3.1218363312        2.2634012424        8.2665036872
  H        13.6118794369       13.2113381338        9.8257471305
  O        13.4076879619       13.4580292430        8.8371429208
  H         9.5339316188        9.8674323445        8.0628964261
  O        10.2556550386        9.9929974346        7.3193690688
  H         9.8056671184        9.1463197678       14.9276097887
  O        10.5536473898        8.7420578984       14.3329412988
  H         8.4715731267        4.3635921503       13.6421547055
  O         8.8225006902        4.5062985485       14.6193348579
  H         9.6440684234       11.3299790651        3.4434476701
  H        10.0211624823        9.7601381163        3.2211350320
  O        10.0283076738       10.5031128808        3.9423848757
  H         5.5382263737        3.9343940781       10.2443029232
  H         5.0662544348        2.4172102468       10.4512976719
  O         5.9281429277        2.9723748643       10.2778393090
  H         8.8989679934        3.0432165822       10.9537081015
  O         9.3055060183        3.6227441114       11.7109762985
  H         9.6363436839       11.8206215712        6.5329829374
  H         8.4550023964       12.6580672910        5.7120296392
  O         8.9003029841       12.5503767271        6.6452959707
  H         0.9639702416       11.8944104048        9.6930303263
  O         1.0601145973       12.9306978162        9.7165162258
  H        11.7107612562        2.3811320467       16.4015578867
  H        10.6052744271        3.1457211294       15.4476943638
  O        11.6175851025        2.9141171057       15.5184260870
  H         5.8868284044       12.5992697369        4.2584067225
  O         6.8566169442       12.2300977558        4.2385249541
  H         7.3770693562        4.8398335992       17.6979180129
  O         7.0201358706        5.8264295116       17.7504848495
  H        12.1506652405        0.3700687419        9.7205444305
  H        10.9108702084        0.9784562156       10.6470796978
  O        11.1484577552        0.6721349723        9.6790039071
  H        11.4805647960       11.6212633925        9.3852937893
  O        12.0060548407       11.0259952003       10.0762145032
  H         5.1799260373       12.4867937476       14.8294664807
  H         4.8149362074       12.1863264763       12.3897060643
  O         4.5838769410       11.9604701092       14.1716856896
  H         4.9319357006        3.4617376154       12.9025708463
  O         4.0500271238        3.4976614181       12.3445904346
  H         3.2539536961        8.8781116915       14.0215248843
  O         2.9113924007        9.5161332429       14.7621229640
  H         7.5851053008        5.3518845259        1.2311188450
  O         7.7462780296        4.7966212729        2.0947854170
  H         1.6356172674        2.2509612258       14.3008880473
  O         1.3262712439        3.1543583335       13.8971791442
  H         2.1468103809        2.6922652569       11.0282441723
  O         1.3371175091        2.0726538400       10.8101873214
  H         6.6973046778        1.5420079353       12.9365187246
  O         6.8480142904        2.5687681925       12.9447602485
  H         9.5927214421       13.1618682993        8.4105544767
  O         9.9809607774       13.1026014136        9.3774081409
  H         3.5556370880       10.7376630580        3.5572107316
  O         3.8484203248       10.7889366580        4.5522335373
  H         4.2226581709       10.7525760019        8.6157770553
  O         3.9043300160       11.6707897416        8.9823584369
  H         8.4562045382        3.4263130569       16.2175781990
  O         8.3419222256        2.9853304701       17.1627014627
  H         1.0554332743       10.2469823508        6.9048213839
  H         2.5014582188        8.4106168063        5.7303842687
  C         0.5484822011        9.1901696803        6.7254789459
  C         1.7194303371        8.0548485231        6.5384932821
  O        -0.3250126990        8.8834942485        8.0071487787
  O         2.6113508722        7.8272150970        7.7732877538
  C         0.6274441591        8.8505846514        9.1082768707
  C         2.0175009919        8.3370239987        8.9590630144
  C         0.3053722686        9.2410481008       10.4707206495
  C         2.7240448313        8.2216782578       10.2910492493
  S         1.7450349929        9.0367583725       11.5940899685
  H        -0.1933505723        9.2200123586        5.8173597279
  H         1.2998792709        6.9860048735        6.2747556402
  H         8.3600730542        7.6428646709        5.3323160015
  H        10.3765199704        5.5083885228        4.9603529631
  H         6.6304312348        9.0047485795       13.9734618275
  H        13.5047216217        4.3964105158       14.0621856519
  H        11.8453739269        6.2860949340       13.9797262218
  H         5.1364032621        7.3242632836       15.2329039890
  C         8.2894667622        6.5426151780        5.7547197807
  C         9.6798087212        5.7188916871        5.8768678949
  C         4.1240893122        7.7706832934       10.4976416381
  C        12.1434742417        6.3634100160        9.4897644099
  S         5.2358114649        7.4951143816        8.8528703421
  S        13.0004471095        5.4273827900        8.2155601888
  C         4.8796604256        7.6456604078       11.7915167140
  C        12.8069122871        6.2555558274       10.7900931852
  O         7.5877863855        6.5650912335        7.1301537759
  O         4.3747253783        7.6368213448       13.1367262694
  O        12.2624362745        6.8292049263       11.9715482458
  C        14.1522517813        4.6352638408        9.5003796679
  C         6.7229813304        7.2463968917       10.0606277715
  C        11.9510905705        5.7199736228       12.9600190193
  C         5.5383939500        7.0697280594       14.1629732590
  C        13.9283769597        5.2779699115       10.8453677470
  C         6.3450140078        7.4007391967       11.5115635023
  C        13.1155137979        4.5899123392       12.9729564937
  C         6.9125069356        7.8586894964       13.8961300793
  O        10.6634951598        6.5224498242        6.8289643168
  C         8.5573426400        6.8729762025        8.2714218320
  O         7.3749040066        7.4796957473       12.4908852842
  O        14.5556591339        4.9436308589       12.1432685896
  C        10.0599255894        6.7907320674        8.0805512546
  C         8.1168086877        7.0267845888        9.5814182596
  C        10.7493667053        6.9146992319        9.3293204641
  S         9.5565206099        7.2402562968       10.7934868929
  H         7.6331679653        5.9150602981        4.9882288213
  H         9.4795720851        4.7331681837        6.4925801798
  H        12.7801590829        3.5752769118       12.4826192494
  H         7.6864876753        7.6096154594       14.7398404409
  H        10.9322798276        5.2393334033       12.6056062071
  H         5.6134881771        5.9202063009       13.9171123116
  H        14.9367074452        3.8782372576        9.1043991066
  H        -0.6509567280       10.0180853995       10.8152063703
  O         7.1232891630       10.3467972378       10.6300447042
  O         7.6272656844       10.6538850448        9.3331964487
  H        11.8734588673       10.0732243616        9.6689526357
  H        10.5492370882        9.4549943334       13.5585100897
  H        10.4361205033        9.0234521997        7.0016500121
  H        11.0263482451       11.7137126645       12.0489280298
  H        14.3453219085       13.8212334431        8.5570194285
  H        12.7350895003       11.0774196310        6.3890316767
  H        10.2294157596       14.1078279784        9.5687896444
  H         7.3730783123        2.6246618398       17.1945236490
  H         8.9391438480        5.5301204168       14.7532100198
  H         9.8869662729        2.9299276950       12.2484451325
  H         7.9238624429        6.3341324752       17.6693567370
  H         7.1748047050        3.9498625864        1.9203695374
  H         6.8084969085        2.8009726354       11.9164303353
  H         3.2753004345        3.6467536182       13.0351573556
  H         5.5088962352        1.2274006594        6.6484857003
  H         4.7190602966        0.1218418743        5.7346852766
  H         3.5333619363        1.4329104058        7.7910083930
  H         5.7683822634        4.4402546103        6.7859240282
  H         1.0260861278        2.8866178375       12.9338481794
  H         1.8287457413        1.2146910642       10.4985334795
  H         2.9620299953       10.5872036179        5.0524402224
  H         2.0953097171       13.0077562966        9.7572226105
  H         6.6429755575       11.2079881920        4.2706662853
  H         4.7822004529       12.2735985355        8.8133307879
  H         5.5024198784        9.2397779698        6.4680131092
  H         4.0856752521       11.2197690416       14.7051798755
  H         1.8901039594        9.3822026736       14.8424074954
     165
 i =      600, time =      300.000, E =     -5831.4247355260
  H         4.4687213660        3.5191131529        7.1124700615
  O         5.1380536225        3.6398612073        6.3146669266
  H         1.0507686110        3.9509077315        4.8741964482
  H         2.6443666963        3.6650253898        5.1252096440
  O         1.6970124334        3.3481515935        5.4152593369
  H        11.8255418553       10.8362135709        4.9774018294
  O        12.6738857344       10.6010812713        5.5365896149
  H         9.4435871693       11.0206138349       12.0135149856
  O        10.2207124005       11.2795592919       12.6541435179
  H         6.8264978994       12.9963312860        8.9868938477
  H         6.2456937523       13.7770823231        7.6582917431
  O         6.0092479644       13.5505236984        8.6486972898
  H        11.7750022520        1.5446991039       13.6660528490
  H        10.3369904396        0.8438073911       13.8426019814
  O        10.8837470007        1.3962957079       13.1565895001
  O         5.0824282957        0.2240681878        6.4880451871
  H        10.6367221248        1.3014892060        7.1281025500
  H        11.8641292381        0.3794097160        6.6222929555
  O        11.1851018447        1.0894881465        6.2712608892
  H         6.8277578831       10.1763004250        6.7540015475
  O         6.5852849592        9.6094502881        5.9097556742
  H         4.4216398092       12.4085997590       10.8393738041
  H         6.2443240285       11.3172929655       10.7560057468
  O         5.2076406607       12.7447932019       11.4535085129
  H         2.3137194670        2.2388154314        7.9083903827
  O         3.2435814091        2.1554802570        8.3623141189
  H        12.9563101198       12.8115113361        8.9548934420
  O        13.5545228596       13.6140521793        8.6189274926
  H         9.4909169610        9.6678942137        8.1989142674
  O        10.2187781209        9.9897823112        7.5220180157
  H         9.8956735127        9.1854456991       14.9995229505
  O        10.5867734075        8.6335009842       14.4542399371
  H         8.4877620503        3.9529639006       13.8704329286
  O         8.7160253927        4.6760159927       14.5955350386
  H         8.9908988122       11.1484581736        3.6855424985
  H         9.8863895592        9.8262884819        3.3135099318
  O         9.8481542539       10.6275202669        3.9659715432
  H         5.6736961898        3.9186379161       10.5051177408
  H         5.0865346351        2.4777108133       10.1098451651
  O         5.9965176130        2.9691122388       10.2278152757
  H         9.0617486165        3.2204881849       10.9341683014
  O         9.5630487230        3.5875483756       11.7636769004
  H         9.3506590085       11.6550541193        6.3263262681
  H         8.4537191649       12.9587096844        5.8926342638
  O         9.1488214760       12.6409891316        6.5970649413
  H         0.7540568682       12.2413910570        9.9731619679
  O         1.1997227011       13.1427145957        9.6796041432
  H        11.5057790473        2.6102311469       16.5480863422
  H        10.7004027934        3.3142935285       15.3366697987
  O        11.5580971187        2.7464647365       15.5204838461
  H         6.2484018311       12.6876169836        4.1328794340
  O         7.1357266526       12.1625895053        4.2505613458
  H         7.3696257045        4.7603116841       17.7403410574
  O         7.1304892253        5.7777513756       17.7543013935
  H        11.8498498952        0.3180150918        9.1712405539
  H        11.6282388549        1.1826087192       10.5310377496
  O        11.1046394047        0.8255146364        9.7067420297
  H        11.0862096501       11.8334662340        9.9285064575
  O        11.8782769536       11.1145617274       10.0689424146
  H         5.2768000457       12.1843946681       15.0855404058
  H         4.7906264879       12.5389571066       12.4271640425
  O         4.6939970873       11.9150897598       14.2787065304
  H         4.8548890892        3.0650373125       12.9610908390
  O         4.0155438504        3.4581526151       12.4893172070
  H         3.0094011762        8.8875034462       14.2629480682
  O         2.7921271311        9.6386979665       14.9489744649
  H         7.2964171853        5.4901373882        1.5310506766
  O         7.7519282249        4.7326063949        2.0742601936
  H         1.5439609239        1.9543116802       14.2000155403
  O         1.4769561990        2.9351299662       13.8730327423
  H         2.3596224553        2.5041283862       10.9747451294
  O         1.4627157988        2.0009255118       10.7927482168
  H         6.2665119502        1.5725846479       13.2863381697
  O         6.8213458089        2.3959718742       12.9900041970
  H         9.8058245276       13.1394183740        8.3085776894
  O         9.8745485483       13.1166752509        9.3530207364
  H         3.4059075127       10.7461661967        3.4968778753
  O         3.9253000187       10.9770102072        4.3649722513
  H         4.1350196237       10.9080045228        8.4336939332
  O         3.8421293679       11.8816708285        8.6474996237
  H         8.3220241354        3.6024154788       16.1873671147
  O         8.3714737204        3.0877358506       17.0986625880
  H         1.0513949924       10.3598338523        7.0881579273
  H         2.3585535415        8.5665098814        5.5710908325
  C         0.5391925678        9.3290599659        6.8144380436
  C         1.6216201411        8.2228310086        6.4205362358
  O        -0.2940679741        8.8323845788        8.0137615059
  O         2.5808556539        7.9298145711        7.6941590420
  C         0.5928416617        8.8182123476        9.1737666834
  C         1.9464740687        8.2807017733        8.9123502717
  C         0.3493320506        9.2834137767       10.5437972699
  C         2.7820372435        8.2271492160       10.1662034170
  S         1.8741800420        9.0056315636       11.6205757430
  H        -0.2324760001        9.4539994335        5.9378157753
  H         1.0970106562        7.1902080757        6.2200323009
  H         8.6414079319        7.6048918161        5.4371053531
  H        10.2802377368        5.5364677943        4.9139006553
  H         6.5825374354        9.0738923030       13.8284664437
  H        13.7773795340        4.0506345881       13.9859430093
  H        12.1155949038        6.1481461393       14.2509029107
  H         4.7710595993        7.3388158323       15.0211508056
  C         8.3740908326        6.4859169817        5.7132234063
  C         9.7111512540        5.6093040583        5.9454220782
  C         4.2071618595        7.8548913818       10.3330359161
  C        11.9967147633        6.2909870596        9.6256608849
  S         5.3075816209        7.6963381727        8.9245107745
  S        12.8636295157        5.3350752764        8.3307134914
  C         4.9213926071        7.6459029635       11.6733801546
  C        12.6988418660        6.1324042469       10.8956100526
  O         7.5791492531        6.6419200999        7.0919848196
  O         4.3030281058        7.6935447715       12.9426282124
  O        12.1528395701        6.7742299922       12.0907990385
  C        14.1174205533        4.6814201034        9.5310108898
  C         6.7183807607        7.2990848763       10.0584216641
  C        12.0836875852        5.6095832905       13.2183957759
  C         5.3240866405        7.1517092581       14.0072964458
  C        13.8434086632        5.2121196579       10.8819781612
  C         6.3731689781        7.4410274469       11.4659048855
  C        13.2092808429        4.3698076545       13.0065924501
  C         6.7486113480        7.9102695579       13.8317340455
  O        10.6966073954        6.3575052106        6.8437605403
  C         8.4718530778        6.7523681594        8.2413184509
  O         7.3623805175        7.3535509127       12.4935748245
  O        14.3683332614        4.8511997070       12.1537058412
  C         9.9797287570        6.7023097542        8.0454220297
  C         8.0867461857        7.0642747792        9.5795252580
  C        10.6175295605        6.8295823123        9.3337421116
  S         9.5969619580        7.1686225002       10.7546737328
  H         7.5810352421        6.1034154069        4.9335836250
  H         9.5761505716        4.5534853040        6.4602893673
  H        12.6606105835        3.4433870328       12.5279614362
  H         7.4039324802        7.5749715455       14.7453808359
  H        11.0472353874        5.1227589736       12.9489235674
  H         5.5910019934        6.0203800213       13.8077341661
  H        14.8739481192        3.8787581740        9.1758374022
  H        -0.8170746206        9.4204722931       11.0377623413
  O         7.1680096904       10.6427014629       10.7102300912
  O         7.5608848788       10.6935231610        9.2922150006
  H        11.6695025553       10.5781471382        9.1944008684
  H        10.7157341629        9.3244660135       13.6783932521
  H        10.7869003536        9.1365725435        7.3540625064
  H        11.0652024251       11.0351005556       12.0767936414
  H        14.5338441679       13.4500279487        8.9506301760
  H        12.5254361709       11.1605603643        6.3994585485
  H        10.2444791552       14.0552718177        9.6312891103
  H         7.6007515513        2.3966212488       17.1483979149
  H         9.5135367456        5.1791865140       14.1625040550
  H         9.8950112655        2.7209491704       12.2577241884
  H         8.0867489152        6.1695678100       17.8443665864
  H         7.0084486929        4.0132307979        2.1359894405
  H         6.7033165300        2.4427009962       11.9396105243
  H         3.2257429365        3.3698578436       13.1777878122
  H         5.8005345358        0.9386267098        6.2540909550
  H         4.6944936328       -0.0377619518        5.5626233332
  H         3.6866165342        1.3195059471        7.9211233478
  H         6.0438109715        3.7228477885        6.8155754420
  H         0.8682433153        2.8641853132       13.0292877188
  H         1.7889171125        1.2017715478       10.2152425366
  H         3.1843204862       11.3358183221        5.0045042596
  H         2.0757928034       12.7730225750        9.2218997318
  H         6.7734744952       11.3180309916        4.7702432814
  H         4.7288634479       12.4525723996        8.4114742916
  H         5.6298422030        9.2778099142        6.1453728711
  H         3.8997437154       11.3637682586       14.6730234013
  H         2.0126249355        9.3000911296       15.5367732228
     165
 i =      650, time =      325.000, E =     -5831.4250140614
  H         4.5648954283        3.2422335823        7.3181146992
  O         5.1531607160        3.3651393346        6.4561318027
  H         1.3491456169        3.9350377884        4.3963053843
  H         2.6533428512        3.2834504535        5.1275130736
  O         1.6360990953        3.4489638351        5.2652104691
  H        11.7925923871       11.0245228036        4.8472232452
  O        12.5492824180       10.7515544215        5.5149655299
  H         9.2042171755       11.1806209856       12.1156220719
  O        10.1231926525       11.1950756927       12.6062279920
  H         6.9669439798       13.0874535035        9.2228062891
  H         6.5923010727       13.9185225443        7.9227924585
  O         6.1438299113       13.5636739479        8.7892741419
  H        11.1812740158        1.5655125428       14.0425789960
  H        10.3588671503        0.3859745041       13.2121262175
  O        10.9044915947        1.2564624352       13.0713119268
  O         5.0601632976        0.2281076450        6.2454719118
  H        10.9791369462        1.1068269831        7.3607016120
  H        11.0210433163       -0.2014804733        6.3753922106
  O        11.0337021506        0.8397020145        6.3576562933
  H         6.7948264319        9.4251426480        6.8359652386
  O         6.8172069871        9.8066916046        5.8661472861
  H         4.4281526312       13.2072042979       10.8801432124
  H         6.5625747017       11.7086024051       10.7119442165
  O         5.2986302166       12.7903334577       11.3693445954
  H         2.4629681122        2.2701995161        8.1367317005
  O         3.4300594555        2.0075366007        8.4094008548
  H        13.2081350661       12.8154670239        8.2865870507
  O        13.5254502314       13.8004135772        8.3674962109
  H         9.6994177001        9.4621950586        8.4966683746
  O        10.2007975669       10.0060908911        7.7641658730
  H        10.4053875311        9.0596707299       15.4183150022
  O        10.5751478230        8.5052311388       14.5564599522
  H         8.2055717202        4.1960507118       13.7221307714
  O         8.6071978611        4.7466652453       14.5147550534
  H         8.7547355171       11.2462325697        3.8723519193
  H         9.6437992039        9.9571078184        3.3213592680
  O         9.6704987324       10.7369152703        3.9995117730
  H         5.6050851892        3.5987359089       10.8523152266
  H         5.2565231770        2.4905009962        9.7578558701
  O         6.0783840089        3.0180411235       10.1232995683
  H         9.2332508333        3.6130653167       10.9632039017
  O         9.8254130637        3.5813977655       11.8122613341
  H         9.3583475544       11.6517709044        6.4710114421
  H         8.7983727318       12.9898918649        5.7052311770
  O         9.3675105235       12.6928449630        6.5204698344
  H         1.5951297002       12.7138648867       10.5314044945
  O         1.3695864940       13.2588064562        9.6706778897
  H        11.4588718594        2.7310148210       16.6243633801
  H        10.6251420453        3.1985612315       15.3197612971
  O        11.4892900081        2.6741319428       15.5897938957
  H         6.7690184731       12.2887604012        3.5085577330
  O         7.3721322021       12.0750908861        4.3247225830
  H         7.5488605833        4.7710546406       17.8156533457
  O         7.2355657066        5.7657941777       17.7795114033
  H        11.9968861930        0.4603733029        9.2657568441
  H        11.4269822437        1.0832151320       10.6697456322
  O        11.1623439838        0.9544254011        9.6706078811
  H        11.1171496257       12.0845675893        9.9334682223
  O        11.7605052093       11.2373544989       10.0188448248
  H         5.1905757054       11.8304308786       15.3411687338
  H         4.9925082569       12.5016680351       12.3784871649
  O         4.7887812846       11.8566997479       14.3858910762
  H         4.7887283347        3.0668756273       13.0638930014
  O         3.9533681897        3.4702193801       12.5823638782
  H         2.5465552187        9.0670861898       14.4146714953
  O         2.6994018046        9.7629056356       15.1683771920
  H         7.2339240008        5.3421284983        1.4426566884
  O         7.7344165320        4.7127053857        2.1001682020
  H         1.4394888541        1.6908413406       13.9405786682
  O         1.5527256615        2.7176509602       13.8572639653
  H         2.5989427348        2.1184052476       10.7979864347
  O         1.5658215618        1.9860226527       10.8133935002
  H         6.8152972917        1.2234658391       13.4671103639
  O         6.7591453871        2.1891602687       13.0923755174
  H         9.5842237230       13.0718153861        8.3568471535
  O         9.7331592742       13.1029535309        9.4001772871
  H         3.2750658636       10.9681835017        3.5067156359
  O         3.9878043082       11.1689919345        4.2303640887
  H         3.9780947310       11.0685680476        8.6123194827
  O         3.7283984787       12.0313996075        8.3047118102
  H         8.5600566061        3.6726407198       16.1160406718
  O         8.3701836543        3.1837709401       17.0289787980
  H         1.0376060713       10.4426364117        7.1602578830
  H         2.1839087192        8.7003386217        5.5397351605
  C         0.4567039662        9.4686949581        6.8285861061
  C         1.4909372714        8.3258100434        6.4124422668
  O        -0.3609477065        8.9194238671        8.0899477042
  O         2.4988079306        8.0513815805        7.5855275767
  C         0.5961909610        8.7478511243        9.1884159992
  C         2.0008243190        8.2832119787        8.9314451925
  C         0.3662043907        9.2285957304       10.5380390992
  C         2.8267614139        8.3271018933       10.2037604796
  S         1.8298255024        8.9542934118       11.6064509635
  H        -0.3508865405        9.6745989816        6.0038403468
  H         0.9096124442        7.3355011087        6.1553715959
  H         8.6380224335        7.5840483634        5.4172611199
  H        10.1264318769        5.4511621131        4.7793791872
  H         6.4759129933        9.0152450517       13.7309834919
  H        13.6981537521        3.8188776614       14.1275523363
  H        12.6466055960        6.1464257710       14.3522049871
  H         4.4911657525        7.6482037470       14.9254592781
  C         8.4249442971        6.4664606061        5.6768868393
  C         9.6711974622        5.4917511986        5.8601935488
  C         4.2362191012        7.9928734393       10.3147004727
  C        12.0470626380        6.2696196061        9.6290930525
  S         5.4098020968        7.8192752628        8.9090413965
  S        12.9239561190        5.1585339272        8.3133210360
  C         4.9436253594        7.7554604753       11.6013633279
  C        12.5975723847        6.0702443038       10.9958726842
  O         7.5688275025        6.6148212357        7.0203901815
  O         4.1997804313        7.7457330324       12.8189211839
  O        12.1463776584        6.5596155806       12.3278018851
  C        14.0745087127        4.6766239619        9.6444887745
  C         6.8236657429        7.4129163426       10.0467843131
  C        12.2108550584        5.4990889916       13.4851376826
  C         5.0434888714        7.2136614597       13.9869472193
  C        13.7134402188        5.1821546365       10.9561303879
  C         6.3948225540        7.4814252991       11.4308121144
  C        13.2234288672        4.2660102730       13.1427490972
  C         6.5928102351        7.8310503598       13.7985500600
  O        10.6753587557        6.2242316798        6.8194461874
  C         8.4600918096        6.8134061676        8.1001098821
  O         7.2640012847        7.2661549532       12.5308595575
  O        14.3889675143        4.6938900435       12.1553170586
  C         9.9585548188        6.5746874969        8.0266397316
  C         8.1662262265        7.0933614981        9.4957597919
  C        10.6313048739        6.7142189949        9.3354989651
  S         9.5025644824        7.1616546610       10.7550904794
  H         7.5717487178        6.1208313543        4.9661248907
  H         9.4024791381        4.4245750719        6.2917713868
  H        12.6235057186        3.4228427911       12.5859055005
  H         7.3199926758        7.5612013710       14.6818112294
  H        11.1496219104        5.0857357607       13.7670892132
  H         5.1390564183        6.0385575999       13.9826180349
  H        14.9929779193        3.9730943063        9.5572953590
  H        -0.6096024196        9.9195277689       10.9781613924
  O         7.2033782000       10.9157108387       10.7510438469
  O         7.4446826868       10.7416213103        9.3230792219
  H        11.3611799607       10.6738722521        9.2369915139
  H        10.6945004248        9.2697716027       13.8449886948
  H        10.5955496918        9.2834772966        7.1292421626
  H        10.7736117872       10.8797401896       11.8274433592
  H        14.3846888047       13.7192489100        8.9616138987
  H        12.2821044991       11.2908640788        6.3594506886
  H         9.9688089500       14.1063006522        9.5695383997
  H         8.3787992811        2.1751194223       16.7908092966
  H         9.3941691765        5.2330819281       14.0448573019
  H        10.0553500487        2.5751046396       11.9703701143
  H         8.0904223318        6.2897669580       18.0365545670
  H         7.0318221585        3.9787609618        2.3039318655
  H         6.7645108417        2.0748676197       12.0510681853
  H         3.1663013941        3.1217279822       13.1941166712
  H         5.1867942911        1.2682171761        6.1114166367
  H         4.3409922168       -0.0217844084        5.5422712005
  H         3.7470409963        1.2953067857        7.7063395240
  H         5.9820831444        3.8745434181        6.8229601791
  H         1.1413493226        2.8992114122       12.9117510637
  H         1.4403071545        1.0976586523       10.2858727900
  H         3.6814960032       12.0612511734        4.6608961611
  H         1.7491135117       12.6047129185        8.9508545738
  H         6.8230918499       11.4072875887        4.9099389142
  H         4.6723219059       12.5079757262        8.4506374762
  H         5.8133663651        9.7119981744        5.5926864016
  H         3.9540205403       11.2252637187       14.4697305085
  H         2.1845861781        9.3960535894       15.9885498942
     165
 i =      700, time =      350.000, E =     -5831.4198202271
  H         4.6939965407        2.9572901695        7.4886935973
  O         5.1840778973        3.0987620182        6.5774333622
  H         1.5350914211        3.6351948716        4.1106844895
  H         2.6507802880        3.6291936195        5.3289173771
  O         1.6320316583        3.5289427474        5.1371953685
  H        11.5450439348       10.9005030485        4.8622902280
  O        12.3783192163       10.8964419181        5.4946713321
  H         9.0348441805       11.2327970125       12.3864927867
  O        10.0401284477       11.0367624492       12.5260430652
  H         7.3104576230       13.3363029007        8.8074912607
  H         6.2206840467       14.2088418059        7.9854087419
  O         6.3222655793       13.6571493489        8.8713081311
  H        10.6926136253        1.1157332146       13.9678871380
  H        10.8228642426        0.0106928159       12.7386951894
  O        10.9380244033        1.0192285536       12.9592138049
  O         5.0005646788        0.2979164414        6.0444707883
  H        11.3569463713        0.5918610801        7.3361718046
  H        10.3225741842       -0.2963210786        6.4631706934
  O        10.8442980142        0.5977103846        6.4331977667
  H         6.8825464998        9.6414705033        6.8419488358
  O         6.9340070760        9.9184667189        5.8363163202
  H         4.9883469807       13.4512110584       10.7006996130
  H         6.3512893219       11.5242454893       10.8339224163
  O         5.3813792350       12.8415207334       11.4226594329
  H         2.6880593313        2.1497700562        8.7064683251
  O         3.6396547473        1.8381700394        8.4092988348
  H        12.9662131353       13.2755366870        8.7169528095
  O        13.4721386680       13.9867305306        8.1489023390
  H         9.2952354870        9.5165979372        8.2836488863
  O        10.1667157312       10.0043253500        7.9748963024
  H        10.9238269830        8.8731723821       15.4801689285
  O        10.5515959585        8.3676033643       14.6539498361
  H         8.3492679255        4.1801151076       13.5385866039
  O         8.4807712484        4.7525962290       14.4015733699
  H         8.8229058947       11.2865481561        4.0746691656
  H         9.4820722125        9.9917511988        3.3304451737
  O         9.7197142307       10.7229451407        4.0210545651
  H         5.2256894903        3.3818273580       10.5146875519
  H         5.8379334438        2.3700803287        9.3992164005
  O         6.1363382587        3.0891049666       10.0896518736
  H         9.6568627429        3.7563202376       10.8927011000
  O        10.0592127204        3.6783821146       11.8460073272
  H         9.6207439750       11.7107935727        6.6103323932
  H         9.0200345407       12.9019478603        5.6247153060
  O         9.6154296015       12.7470464422        6.4605881373
  H         1.9008983751       13.4387290856       10.6696235970
  O         1.5158466968       13.3588050673        9.7103477595
  H        11.4650399645        2.3672974120       16.6169122567
  H        10.6188404501        3.4125678433       15.6988519155
  O        11.3627590725        2.6753441876       15.6321464076
  H         6.7269180942       11.8443764597        3.6753687495
  O         7.4652702183       12.1621081750        4.3379271882
  H         7.5527991967        4.7971873965       17.7854127188
  O         7.3086314527        5.8124025923       17.8575960412
  H        12.1748095520        0.4454136373        9.7218044455
  H        11.1244261282        1.4018887359       10.5764509075
  O        11.2879245329        0.9894926456        9.6338523397
  H        11.0857733411       12.0563859719        9.5393744047
  O        11.7310019027       11.3553129244        9.9865589356
  H         5.4845761754       11.8557710356       15.2418302544
  H         4.7594352420       12.8425646964       12.2601722331
  O         4.8466818185       11.7716401272       14.4330041615
  H         4.7615526737        2.9366228252       13.0920431935
  O         4.0100862867        3.4903234659       12.6261124508
  H         1.9372851416        9.3753100237       14.7277603644
  O         2.6282780109        9.8413409745       15.3483124281
  H         7.4632869167        4.9118406023        1.1599537872
  O         7.6921915059        4.7386946919        2.1597313748
  H         1.6085926734        1.4876279129       13.6900037045
  O         1.5087979991        2.5088965854       13.8263210258
  H         2.6686911204        1.9515764790       10.9562993471
  O         1.6347449852        1.9675403413       10.8020453870
  H         7.2564664783        1.1352734567       13.4644392228
  O         6.7191586799        1.9736521512       13.1798573922
  H         9.3551310742       12.9326128197        8.4572398526
  O         9.4915215885       13.2007795457        9.4681555094
  H         3.2201912443       11.3830351132        3.5632234807
  O         4.0999697910       11.3559203710        4.1082008816
  H         3.8076480990       11.2465139390        8.5167349896
  O         3.6145486040       12.1109574443        7.9632367947
  H         8.2770868896        3.6472530619       15.9427742338
  O         8.4445267288        3.2599878384       16.9141594598
  H         0.8441341454       10.5739565854        7.1911557724
  H         1.9891582096        8.7624595463        5.5438024737
  C         0.2903023039        9.5664665507        6.9082775756
  C         1.3971479665        8.3941524503        6.4858162336
  O        -0.4564306132        9.0832562733        8.1340259173
  O         2.5127551246        8.1199846168        7.5716473492
  C         0.5277006053        8.8598792844        9.1390500688
  C         1.9630129900        8.4340684440        8.8543602554
  C         0.2458945688        9.2062772484       10.5012077995
  C         2.8205062971        8.3854868998       10.0440227902
  S         1.7050635003        8.9123984015       11.6122184813
  H        -0.5390531784        9.7229057472        6.0922860455
  H         0.8185248153        7.3886625671        6.2995605252
  H         8.4924741731        7.6048512682        5.2054473050
  H        10.1733475660        5.2195050827        4.7595406351
  H         6.5308285167        8.9222239355       13.9460241933
  H        13.6296505308        3.6133661651       14.2663672816
  H        13.0854027783        6.2332517298       14.3032540990
  H         4.5180157335        7.8168903450       14.9644184666
  C         8.3493002266        6.4787094660        5.5470979636
  C         9.6166235731        5.4588195176        5.7596154191
  C         4.1995962121        8.1600544317       10.2527637178
  C        12.0592717514        6.0904529448        9.7666092182
  S         5.4375560163        7.9133457191        8.7637648779
  S        13.0720089761        5.0997678607        8.3936537046
  C         4.8797777696        7.8761850395       11.5815163046
  C        12.5982741775        5.8754271606       11.0804102855
  O         7.6332847924        6.5861289842        6.9603388311
  O         4.0955133955        7.8263532122       12.7918782916
  O        12.0025868779        6.3900347338       12.2940020875
  C        14.1989710772        4.4167704906        9.7075799494
  C         6.6950334760        7.5720779051       10.0275342584
  C        12.4865819208        5.4588569632       13.6632460239
  C         4.9609630377        7.2719769150       14.0226180141
  C        13.8087031574        4.9719445740       11.0288625630
  C         6.3190436529        7.5079850933       11.4668055651
  C        13.2823880716        4.1469558470       13.2646317394
  C         6.4418815431        7.7260286981       13.9637338573
  O        10.6422900323        6.0570896330        6.7975205773
  C         8.5628725792        6.8054347433        8.0501486084
  O         7.1627163450        7.1712966618       12.6371818575
  O        14.4616078523        4.5447993343       12.3411360823
  C        10.0611566857        6.5043416349        7.9930820177
  C         8.0873338676        7.1851021409        9.4720666820
  C        10.7078504482        6.6126223460        9.3326802610
  S         9.5002100920        7.1544130252       10.6666383063
  H         7.4835567718        6.0271233270        4.8866751536
  H         9.1090332818        4.5075687547        6.2295074952
  H        12.5721370585        3.4026687138       12.6966198215
  H         7.1276803637        7.3373268689       14.8404643470
  H        11.4176462202        5.2444075861       14.1016667468
  H         4.8373689479        6.0943723134       14.0236620683
  H        15.0578656938        3.6647911298        9.4595448236
  H        -0.8230367798        9.6590042744       11.0139758956
  O         7.2784156426       11.1156129136       10.7629814369
  O         7.3410444612       10.7513077444        9.3893665078
  H        11.4779110012       10.4791239817        9.4652568886
  H        10.1472413521        9.1404582020       14.0809460455
  H        10.5439219714        9.4613615710        7.1717143274
  H        10.5027095112       11.4305593772       11.6746614208
  H        14.4256797713       14.0284409037        8.5614116868
  H        12.0900473653       11.5354177531        6.2606700592
  H         9.8840733320       14.1732489900        9.3727676984
  H         8.7947056734        2.2991410126       16.7555754794
  H         8.5701415040        5.7272818882       14.0624640441
  H         9.9537890081        2.6724919108       12.1043378718
  H         8.2043792528        6.2331764987       18.1691994170
  H         7.2625964172        3.8090531699        2.3270848495
  H         6.8301753487        2.0110668941       12.1378440019
  H         3.1558518808        3.2317995851       13.1887103864
  H         5.1703240953        1.3185404901        5.8702968056
  H         4.1836996750        0.0847578341        5.4427052151
  H         3.5024071842        0.8720835746        8.0584629809
  H         5.6935683231        3.9965571205        6.5997284190
  H         1.0288777783        2.8141246537       12.9492719991
  H         1.3734779007        0.9656948416       10.7018184304
  H         4.0215921726       12.1488167943        4.7734366872
  H         2.3402308751       13.2025744310        9.0806932507
  H         7.1540573170       11.6398460764        5.2067017798
  H         4.5410794094       12.5927232506        8.1439371068
  H         5.9900078367        9.6673374448        5.4753243151
  H         4.1011539092       11.1050109366       14.7348156851
  H         2.1952783412        9.7633461775       16.2825186994
     165
 i =      750, time =      375.000, E =     -5831.4221013564
  H         4.5275592323        2.7762747525        7.3107885082
  O         5.2513724509        2.9632621680        6.5716072504
  H         1.8808607963        3.3138813721        4.0713851557
  H         2.5746865698        3.9624479890        5.3932049027
  O         1.6655317500        3.6046276606        5.0422851560
  H        11.4477762514       10.9805549465        4.7991796201
  O        12.1924235722       11.0001594277        5.5392592998
  H         9.1015050484       11.0525633007       11.9179355229
  O         9.9395927731       10.9024834156       12.5203965751
  H         7.4197296205       13.7955896359        9.0630114966
  H         6.3592023164       14.6639782303        8.2238127545
  O         6.3806768187       13.8209832773        8.8269506403
  H        11.3412431272        0.9851936580       13.7554034686
  H        11.1258161744       -0.2578249752       12.6688938106
  O        10.9208491627        0.7423461986       12.8372496866
  O         4.9104696728        0.2908885876        5.9051840264
  H        11.6238441562        0.5145110726        6.8275346844
  H        10.5343977115       -0.6274867103        6.5440447965
  O        10.6364112946        0.4116868401        6.5148118216
  H         6.8303870424       10.2884527399        6.8628690539
  O         6.9695170490        9.9272680684        5.8950208714
  H         5.6133946642       13.7594148403       11.0243406214
  H         6.4268143202       11.8355369580       10.7815602074
  O         5.4212963986       12.9012959500       11.5393488133
  H         3.0196263554        1.4773626504        9.2313532722
  O         3.7747932366        1.6344456178        8.5382195144
  H        13.1187189554       13.2879134664        8.6101608327
  O        13.3870461867       14.1560635774        8.0885046449
  H         9.1244535093        9.6397695785        8.1797516126
  O        10.0866551685       10.0280881331        8.0887804710
  H        11.1978873756        8.6988556983       15.3239516870
  O        10.4829903465        8.2481309488       14.7298970082
  H         8.9779734630        4.5025190210       13.4281651050
  O         8.3690069560        4.7224053699       14.2549202775
  H         9.1156306830       11.1879631635        3.7268297925
  H         9.8535590122        9.7572335145        3.3924417020
  O         9.9260528702       10.5826113317        4.0113039199
  H         5.1639314391        3.0941620340       10.2753684021
  H         6.3193318322        2.4123118240        9.3936161574
  O         6.1920174450        3.1438849370       10.1201803932
  H         9.8145059056        3.9412892288       10.9519555663
  O        10.2585724614        3.7704496626       11.8753893250
  H        10.1324473700       11.7373333511        6.4484789025
  H         9.1753879411       12.8804012754        5.6618686661
  O         9.8205081512       12.7328307440        6.4647067092
  H         1.7794995894       13.2694134067       10.7444990930
  O         1.6835715464       13.5626190017        9.7501829910
  H        11.6907119941        2.1984491957       16.4098010471
  H        10.6165461207        3.4166666418       16.1238322867
  O        11.1863457063        2.6801379132       15.6432661885
  H         6.4541131894       12.4789557184        3.8922290760
  O         7.3839369725       12.3837240185        4.3531231782
  H         7.4942494680        4.8838357240       17.7097026041
  O         7.3669777722        5.8827434490       17.9889050790
  H        12.4001042614        0.6516785701        9.5855864752
  H        11.4686179632        1.8732991218       10.1353841232
  O        11.4013016580        0.9526708977        9.6566363653
  H        10.7585641765       11.7700834590        9.8891722992
  O        11.7723223894       11.5381760245        9.9717094145
  H         5.6440129228       12.0722585263       14.9928464595
  H         4.7222676257       13.2324147137       12.1723436110
  O         4.8914948743       11.6691949803       14.4117770136
  H         4.7900768832        2.8950998637       13.1662268933
  O         4.1187164997        3.4827208892       12.6258789652
  H         1.7334343808        9.9366095117       14.8952872112
  O         2.5608074390        9.8719940674       15.5261284264
  H         7.7829897983        4.8318496617        1.1915146882
  O         7.6231043856        4.7553168282        2.2147453166
  H         1.6534930752        1.3562830368       13.6084571407
  O         1.4117172142        2.3451463787       13.7982677877
  H         2.3241965288        2.1071783645       11.5713537223
  O         1.7081806772        1.9231005242       10.7466880140
  H         7.2304195912        0.9018708338       13.1820399247
  O         6.7158850443        1.8040765544       13.2098045253
  H         9.4856126203       13.1479954609        8.4358166477
  O         9.2382540756       13.3799883882        9.4338435885
  H         3.3571944058       11.7943423086        3.6034513688
  O         4.2696045995       11.5506440589        4.0279396416
  H         3.2968114093       11.2705237627        7.9976286028
  O         3.5796150774       12.2199618903        7.6631330240
  H         8.1792233108        3.6169980279       15.8174737404
  O         8.5410460714        3.3504736975       16.7753832147
  H         0.7643257847       10.6282433846        7.0304080213
  H         1.8217537130        8.7039120890        5.4007729941
  C         0.2327951295        9.5986275116        6.7920721517
  C         1.2595026938        8.4649447359        6.4027787751
  O        -0.5805998706        9.2220918309        8.0963466620
  O         2.3814141459        8.3235468795        7.5526443214
  C         0.3840278826        9.0359345237        9.1509923657
  C         1.8263763086        8.6234172892        8.8787261768
  C         0.1234099792        9.1752944931       10.5619016228
  C         2.6842348163        8.5467198726       10.1148714611
  S         1.5856521163        8.8505598735       11.5900131335
  H        -0.6118836137        9.7100937041        5.9843645444
  H         0.6773478026        7.4427649055        6.3531918709
  H         8.8935506464        7.4596009038        5.2571123473
  H        10.0991422496        5.4401979229        4.6749156955
  H         6.7979029913        8.7631561035       14.0893471600
  H        13.8272310954        3.7586776836       14.3794515303
  H        13.4586200490        6.3746340822       13.9306300312
  H         4.2269256776        7.6959890687       14.9694375103
  C         8.3730585305        6.4392640947        5.6035533314
  C         9.5720312857        5.4125197964        5.7265181946
  C         4.1136746624        8.2533763257       10.2384848751
  C        12.0608735394        5.8002655040        9.7613410909
  S         5.3251399504        8.0094052109        8.7766784383
  S        13.2626446826        5.0823650276        8.5385166215
  C         4.8497288432        7.9259429739       11.5088123230
  C        12.6746139518        5.5731918226       11.1061301661
  O         7.6370594250        6.6706945024        6.9585458190
  O         4.0854986257        7.9634743277       12.7680458579
  O        12.0093042781        6.0192879519       12.2821141433
  C        14.2765910661        4.2694210043        9.8839313284
  C         6.8202919851        7.5305209039       10.0328797223
  C        12.6311443999        5.6003474973       13.6145497969
  C         4.7814191508        7.3069528459       14.0101716057
  C        13.9247671260        4.7177580952       11.2075355027
  C         6.2879384083        7.6002145469       11.3838708563
  C        13.2827349857        4.1010499818       13.3893487256
  C         6.3603567398        7.6731410881       13.9943870224
  O        10.6218180812        5.9313682030        6.7749409021
  C         8.5803078113        6.7816530965        8.0370335981
  O         6.9486907857        7.1550497524       12.5873035563
  O        14.5303214561        4.3364943370       12.4259657239
  C        10.0369882609        6.4061054472        7.9692954964
  C         8.1561156078        7.2364647906        9.4420081760
  C        10.7456696414        6.4352461922        9.2950178521
  S         9.6011446003        7.1536162598       10.5948391780
  H         7.5727337505        6.1455215557        4.7876391565
  H         9.1980573415        4.3321128082        5.9993753850
  H        12.5723497226        3.2661458820       12.9729359672
  H         6.9955213582        7.0535854574       14.7644841142
  H        11.7053162734        5.7319377934       14.3190873251
  H         4.6706363692        6.1408335132       13.8233620468
  H        15.1107459262        3.6007075399        9.4323516712
  H        -1.0078973903        9.2266191607       11.1096881611
  O         7.3880565425       11.1863080836       10.7855040018
  O         7.2441564452       10.7273870630        9.4124039899
  H        11.9031778822       10.6234296193        9.5004419278
  H        10.4307913422        8.8596765356       13.8877676931
  H        10.5645329008        9.4014561470        7.4110506938
  H        10.6697834619       10.6418148218       11.8242151093
  H        14.3914094706       14.0497636649        7.8599069850
  H        12.4043183613       12.0197093299        5.6039894565
  H         9.7816270065       14.2562349758        9.6352513345
  H         8.5273826930        2.3117062586       16.7376916041
  H         8.1364076953        5.7131656136       14.0954991198
  H        10.1295979914        2.7460499168       12.0410932999
  H         8.3457217829        6.2243032259       18.0078537097
  H         7.7993358334        3.7528575792        2.4167752728
  H         6.7874331972        2.1460676397       12.2205517616
  H         3.2530777493        3.4635564681       13.2099407526
  H         5.4151369221        1.2069050792        5.9713658014
  H         4.2678141652        0.4745435646        5.1133707141
  H         3.6081763005        0.9733477691        7.7472080836
  H         5.6915908664        3.8528732613        6.8752535504
  H         0.7121667591        2.5774593545       13.0595006592
  H         1.7220622350        0.8874625079       10.5926422573
  H         4.1048699920       11.6438008113        5.0568168551
  H         2.4875528641       13.0920426458        9.2556554456
  H         7.2112677294       11.5969766498        5.0400543912
  H         4.6008565583       12.2341852056        7.8909167832
  H         6.0408901368        9.5302251513        5.6529795067
  H         4.2135944806       11.2422771700       15.0636218363
  H         2.1590333772       10.2940909197       16.3916082053
     165
 i =      800, time =      400.000, E =     -5831.4156602448
  H         4.6853798917        2.7124558847        7.3418861525
  O         5.3230407328        3.0206627174        6.5544581298
  H         2.0946306229        3.1685431797        4.1435119855
  H         2.5858617444        3.8681684566        5.5216066480
  O         1.7283370111        3.6896629062        4.9608353281
  H        11.5525280490       10.9302652188        4.7695178781
  O        12.1313298198       11.1331351107        5.6249076108
  H         9.3150036592       10.6038138886       11.6802307209
  O         9.8875762448       10.6883989387       12.5456003740
  H         7.4341056421       13.9829811055        8.9143808912
  H         6.2050301246       14.8505023387        8.2761186607
  O         6.3825968798       13.9970355686        8.8339208050
  H        11.3001041186        0.7608714392       13.6879879112
  H        11.4237602301       -0.2423846465       12.3404630891
  O        10.8935536077        0.5481294464       12.7532637819
  O         4.7991468300        0.2240371425        5.7872082599
  H        11.3070582545        0.9488364820        6.6541256959
  H        10.8666016876       -0.6241460620        6.3008892150
  O        10.4987752913        0.3075535454        6.5876006600
  H         6.8141698444       10.4959210176        6.8940143890
  O         6.9858356481        9.9299349208        6.0394105194
  H         5.2117455187       13.9497621406       11.1972434180
  H         6.5966805817       11.8908460663       10.8228892922
  O         5.4759529408       13.0068444857       11.5888767050
  H         3.0208284725        1.6385831090        9.0818861063
  O         3.9503071954        1.3871321771        8.6582850214
  H        13.0102651491       13.3656114856        8.5129850086
  O        13.2952883892       14.2629182766        8.0586714105
  H         9.2088960965        9.7058735068        8.6901535112
  O        10.0164178043       10.0597528724        8.1315087911
  H        11.1166243001        8.6829511694       15.2832874828
  O        10.4305650016        8.1308913199       14.7372250211
  H         9.2185658643        4.3542261386       13.5491281631
  O         8.3348359577        4.6591109441       14.0339839568
  H         9.2654456213       11.0320789366        3.5921111021
  H        10.0865988087        9.6563148376        3.2254504891
  O        10.0297798827       10.4104658372        3.9315338906
  H         5.3096013193        3.0818127354       10.5574549287
  H         6.2684435349        2.4465866737        9.4396570919
  O         6.2815599829        3.1664955842       10.1896282838
  H         9.5740684603        4.1343727587       11.4128373622
  O        10.4000165416        3.7363922709       11.9086227595
  H        10.4673088037       11.7886364955        6.3988004538
  H         9.0199866840       12.5074430782        6.0114667324
  O         9.9271391906       12.6708473825        6.4996762231
  H         1.3304849548       12.8885277105        9.9460296117
  O         1.8766592849       13.7749030268        9.8520116145
  H        11.8819325687        2.5035529477       16.2856754825
  H        10.2447520465        2.3432595754       16.1325378868
  O        11.1000488893        2.6680080946       15.6267181422
  H         6.6530391079       13.3342401937        4.3155158794
  O         7.3561154128       12.5660950957        4.3631183750
  H         7.5477422887        4.9802536282       17.7435908148
  O         7.4424557323        5.9406747877       18.1357920467
  H        12.0876732527        0.6888869512        8.8583671723
  H        11.8553245275        1.8720179345        9.9886537122
  O        11.5388581755        0.9244762577        9.7125650947
  H        10.9763104729       12.2526356518        9.8720391109
  O        11.8628771881       11.7135405453        9.9853136487
  H         5.5641816942       12.0864533041       14.9989505886
  H         5.2539236301       13.1156379888       12.6374585642
  O         4.9399172070       11.5936713523       14.3330790942
  H         4.8748991560        2.7809911162       13.0273836657
  O         4.1870223168        3.4563208553       12.6185830642
  H         2.1020243955       10.4432578711       14.8939042291
  O         2.5007280038        9.9344602968       15.7086565387
  H         7.6807482284        5.1111519228        1.3208451625
  O         7.5915819460        4.7524191981        2.2931855634
  H         1.2232217959        1.1881156303       13.9200516871
  O         1.3139534175        2.2103402189       13.7801151155
  H         2.4611322546        2.2467113402       11.3430808438
  O         1.7955366049        1.8134135450       10.6617448975
  H         7.0019593584        0.7541424491       12.7641139990
  O         6.7096213584        1.6628474420       13.1752794924
  H         9.3287648636       13.4516180288        8.3302846656
  O         9.0667159339       13.5877556755        9.3489408319
  H         3.6705615397       12.1900805069        3.5298037101
  O         4.4410667568       11.7228785543        4.0412829596
  H         3.4819810255       11.2547154053        7.5681561727
  O         3.5835085598       12.2718638489        7.3813258300
  H         8.4491549237        3.9273445784       15.6972744237
  O         8.6017025731        3.4240335389       16.6374121105
  H         0.6407159220       10.7044781379        6.7552442959
  H         1.7843237908        8.6521193878        5.4650024872
  C         0.0575330155        9.6733591597        6.6556134870
  C         1.1463914638        8.4874278200        6.4386431334
  O        -0.6486214867        9.3690011058        8.0111382558
  O         2.2060385202        8.6228437589        7.5325499805
  C         0.2735183458        9.1396739885        9.1449777553
  C         1.7221572879        8.8300263641        8.8581894258
  C        -0.0874694163        9.0973512690       10.5545682225
  C         2.5852415934        8.6760303615       10.0842092457
  S         1.4580843804        8.7908228769       11.6355812070
  H        -0.8270317431        9.7282359627        5.8848722825
  H         0.7018896719        7.3924343326        6.4809209067
  H         8.9317573058        7.5049562938        5.2362983307
  H        10.1424958532        5.1585781283        4.7082818406
  H         6.4555938550        8.8085103018       13.8207535729
  H        14.0083674803        3.9440002925       14.6445272709
  H        13.5505866633        6.5050880780       13.5571702144
  H         4.2447686283        7.8299611033       14.8014697800
  C         8.4057350731        6.5428810319        5.6429614413
  C         9.5916564576        5.3562064144        5.7342879742
  C         4.0398310595        8.2680253010       10.2138386145
  C        12.1390834391        5.6340888574        9.7183081626
  S         5.2537451606        8.0761211612        8.8574707498
  S        13.4707792020        4.9786977230        8.5459505739
  C         4.7669744197        8.0299554484       11.5017154490
  C        12.5982729573        5.3432039454       11.1311381401
  O         7.6618518346        6.7195272350        7.0383002696
  O         4.0524163174        8.1593392874       12.7295069434
  O        11.9080000237        5.8683115640       12.3242153351
  C        14.5059135255        4.2190239322        9.9083769084
  C         6.7191278834        7.5646343668        9.9295652919
  C        12.7860248967        5.6213110734       13.6240817151
  C         4.6756986135        7.2947229170       13.8428616857
  C        13.8958557921        4.5050650815       11.2111843839
  C         6.1733640152        7.6019834674       11.3517989093
  C        13.3823106458        4.1842731374       13.6623153947
  C         6.2366531705        7.6476123248       13.8433144309
  O        10.7055768873        5.7827859695        6.7480575106
  C         8.6040740371        6.7902077069        8.0973993320
  O         6.9946178279        7.1602060561       12.5563069429
  O        14.4586067615        4.0456245161       12.4898830773
  C         9.9995311305        6.2290793290        8.0270958589
  C         8.0856887585        7.2171847329        9.4652453293
  C        10.7838771130        6.1818464705        9.3200731705
  S         9.7316386634        7.1457406954       10.6152606610
  H         7.6163795425        6.1556865165        4.8620837788
  H         9.0445479845        4.3700252625        6.1035817642
  H        12.5090722213        3.3964463732       13.5219369206
  H         6.8502404696        7.2346742490       14.7583612006
  H        12.0510219082        5.7937207013       14.5204462959
  H         4.2981344045        6.1865445618       13.6898192260
  H        15.4590510053        3.5784323662        9.6766893806
  H        -1.1166372588        9.6708743316       10.9907173893
  O         7.4835824122       11.1757771571       10.7591929033
  O         7.1337150295       10.6988569846        9.4305423699
  H        11.9785432885       11.1360801016        9.1359819091
  H        10.0760214229        8.8161418973       14.0232674711
  H        10.2594139351        9.2615939860        7.5153785403
  H        10.8383822425       10.8597497978       12.1397200722
  H        14.3174213717       14.1951547633        7.8768633524
  H        12.7869880777       11.8812978888        5.3468913461
  H         9.6682328100       14.3858978104        9.6419967932
  H         7.7639453031        2.8013160298       16.5339726940
  H         8.4505492930        5.6922090232       14.0331526963
  H        10.2450415559        2.7022636937       11.8717606231
  H         8.2111943249        6.4468958230       17.6564910711
  H         8.2327896598        3.9374496626        2.3153394910
  H         6.9818389049        2.3203855839       12.4059061181
  H         3.4289729603        3.5030412709       13.3304665303
  H         5.4404064323        1.0236816330        6.0131415308
  H         4.4288247423        0.5328518709        4.8703617739
  H         3.7510126929        0.6322536518        7.9678359512
  H         6.0636755953        3.5299612182        7.0745337623
  H         0.6139066860        2.4535689673       13.0436140731
  H         1.6862214069        0.8283342029       10.9740574291
  H         4.1886646255       11.8708113123        5.0476596991
  H         2.4735537273       13.6040984124        9.0111568556
  H         6.7369850457       11.7324633056        4.3196774933
  H         4.4107396714       12.5201132790        7.9778600450
  H         6.1000316345        9.4154879541        5.8832277041
  H         4.2698218675       11.0854602285       14.9563875318
  H         2.0052682458       10.4074623720       16.4861444180
     165
 i =      850, time =      425.000, E =     -5831.3933109848
  H         5.0479529391        2.7687823882        7.5445368368
  O         5.3909332903        3.0958173167        6.6055880480
  H         2.1624196699        3.2393692502        4.0906261032
  H         2.6587354521        3.7649383609        5.5482541727
  O         1.8349251798        3.7763889460        4.9134227829
  H        11.6269292505       10.9756901444        4.8753489473
  O        12.2437657841       11.1807411247        5.6972712968
  H         9.1296788199       10.3660380029       11.9158525750
  O         9.9243220881       10.4069752362       12.5826855364
  H         7.2296383332       13.9265455566        8.8860826382
  H         6.1957499070       15.0331762128        8.2730821392
  O         6.2085331426       14.1833876287        8.8681154175
  H        11.1127673855        0.3326107945       13.6478714850
  H        11.7050118974        0.6186771680       12.1363024880
  O        10.8228411736        0.4202104536       12.6554484312
  O         4.7263992104        0.1277942778        5.6664728769
  H        11.1230199783        1.0055664075        6.3838615390
  H        10.5638438468       -0.5562746291        6.2224194192
  O        10.3615667227        0.3647429291        6.6710034487
  H         7.0760014109       10.6531312042        6.9015622067
  O         6.9846196919        9.9254220324        6.1664034403
  H         4.9546095925       13.7688437010       11.1304739093
  H         6.8913335194       12.0428731605       10.6541599893
  O         5.5892201907       13.0559320149       11.6341909989
  H         3.2906567511        1.3844773953        9.2869717750
  O         4.1509189174        1.1438211169        8.7231715488
  H        12.7371359415       13.7914983435        8.7446404362
  O        13.2343280977       14.2772322876        7.9636076479
  H         9.1431269527       10.2959781487        8.7562733355
  O         9.9755138676       10.0582399037        8.1708245136
  H        10.7422430399        8.5985350834       15.4609257683
  O        10.3489520914        8.0221583196       14.6963584189
  H         9.1430632911        3.9091794332       13.5391874412
  O         8.3997014393        4.6079807933       13.8073096365
  H         9.4006854126       10.9942550210        3.9158224639
  H         9.9694460099        9.9670792934        2.7894052206
  O        10.0731576971       10.2006556959        3.7939930145
  H         5.6433667381        3.6598572732       10.8098456437
  H         5.9563950384        2.2162021809       10.1484195816
  O         6.3864839677        3.1599318318       10.2683833296
  H         9.6820070208        3.9059616818       11.3280259246
  O        10.3915599877        3.4947847984       11.9718989494
  H        10.5257694397       11.8271560058        6.7849699710
  H         9.0398588522       12.1725736591        6.1709057256
  O         9.8837871625       12.6309086001        6.5756105669
  H         1.2782165612       13.3659489572        9.4566909187
  O         2.0251115076       13.9122466636        9.9155106544
  H        11.7790777738        2.7337574514       16.3326067068
  H        10.1884062527        2.6058284745       16.0191578563
  O        11.1248587691        2.5684502879       15.5456127683
  H         7.4488690876       13.6167815796        4.9092543325
  O         7.4035004873       12.7279291331        4.3772032328
  H         8.1831057292        5.2200884351       17.9724453776
  O         7.5396372265        5.9908159139       18.2702207006
  H        11.8414012747        0.5860620535        8.8342604845
  H        12.2718856698        1.7327017727        9.8642986650
  O        11.6354993527        0.9101925612        9.8086097800
  H        11.2520703579       12.6797122359       10.1483579991
  O        11.9673315328       11.9611556628        9.9185155934
  H         5.5442148953       11.7588114923       15.1455261882
  H         5.0186665361       12.8809029224       12.5110759126
  O         5.0267198926       11.5329315567       14.2734575812
  H         4.9750708676        2.6718568749       12.8426214636
  O         4.2213107248        3.3826334835       12.6353826255
  H         1.9369391173       10.3976604972       15.0205075945
  O         2.4850763668       10.0456578780       15.8324041497
  H         7.2882983871        5.3702697986        1.6053847432
  O         7.6111235518        4.7660698655        2.3869260855
  H         0.7714964154        1.2186281038       14.1341767453
  O         1.2401586796        2.0746944115       13.7898254990
  H         2.6225673438        2.0340828058       11.2812121624
  O         1.9248485447        1.7434721761       10.5644420571
  H         6.6861218477        0.7568797389       12.4190294863
  O         6.6947337058        1.5536602253       13.0923551856
  H         9.4250861665       13.4023973518        8.2954974877
  O         9.0878747062       13.8111472030        9.2118177271
  H         4.3401463149       12.4039305521        3.2695368405
  O         4.5629970762       11.9051056098        4.1517687736
  H         3.7805294951       11.4254370041        7.6467796074
  O         3.6463147743       12.3147382005        7.1260574122
  H         8.7132098355        4.0136491571       15.6101585379
  O         8.4925885251        3.4721448871       16.4913975517
  H         0.2738492091       10.7989650003        6.5362363604
  H         1.5391453287        8.5267036998        5.4416833736
  C        -0.1342282045        9.6952179543        6.6471866135
  C         1.0256270104        8.5799217928        6.4928733682
  O        -0.8019028618        9.5590311650        8.0679660694
  O         2.2901493152        8.9309611083        7.5104801036
  C         0.1710099787        9.2131312000        9.0934614222
  C         1.6822213882        8.9519929060        8.8248722369
  C        -0.1437407219        9.1817069772       10.5074027975
  C         2.4607913884        8.7157789608       10.0795517818
  S         1.2480502621        8.7586405369       11.5887750230
  H        -1.0128024830        9.4960071433        5.8978307900
  H         0.6794551805        7.5083256405        6.8405392120
  H         9.0785313304        7.5289276557        5.3010298066
  H        10.1874895256        5.1889224745        4.8966560370
  H         6.4935870216        8.8598836348       13.9104870473
  H        14.3279885463        4.1911302474       14.6978968721
  H        13.6469776835        6.5591933571       13.3949194196
  H         4.0646775254        7.4512639879       14.7076580929
  C         8.4638485582        6.5962292109        5.6933320147
  C         9.4842442644        5.3672743818        5.8150142656
  C         3.9788614981        8.3544462095       10.2378815969
  C        12.1452946916        5.5093380690        9.7775289150
  S         5.2374959835        8.1127579740        8.7327931764
  S        13.6257212260        4.8531378970        8.5061546682
  C         4.6794374736        8.1027197054       11.5028584518
  C        12.6020930899        5.2223562844       11.1617568571
  O         7.7665183292        6.7224096545        7.0298955031
  O         3.9395159516        8.3440973731       12.7219541043
  O        11.9660115518        5.7596427029       12.2927354170
  C        14.5550871481        4.2675753293        9.9954005637
  C         6.7494482777        7.5400977581        9.9849216425
  C        12.8436044432        5.7031760075       13.5952422272
  C         4.6820463433        7.3111173405       13.7287884667
  C        13.7886324082        4.3515966187       11.2386464569
  C         6.0838310024        7.5877599657       11.3448898504
  C        13.5330686873        4.2441385695       13.8150005098
  C         6.2068429896        7.7069189137       13.7900984189
  O        10.5868665351        5.6556571387        6.8749008758
  C         8.6573938305        6.6445000347        8.1814171502
  O         6.9618951100        7.2378402909       12.4429380250
  O        14.2869812397        3.7719234173       12.5150286206
  C        10.0538086663        6.1628723697        8.1282413262
  C         8.1908361277        7.1366452870        9.5237206962
  C        10.8621932475        6.0814233771        9.4030704760
  S         9.7334420673        7.0709818672       10.6851708028
  H         7.7404983780        6.2517845268        4.8363844592
  H         8.9374286935        4.3542812857        6.1244324541
  H        12.6907161549        3.4360043089       13.9712000971
  H         6.7760721241        7.0480584776       14.5860697849
  H        12.1234136721        6.0241385007       14.4609926852
  H         4.5207219257        6.2473622063       13.2470474486
  H        15.5648656073        3.6807255830       10.0655387621
  H        -1.2886482308        9.0077901035       10.9847146368
  O         7.5042783038       11.1640186076       10.7093792879
  O         7.0436682932       10.6771216223        9.4513310682
  H        11.4558495667       11.1034613775        9.6005727441
  H         9.9183172600        8.7125721297       14.0391494624
  H         9.7782662504        9.0626126075        7.9452498675
  H        10.4680842845       11.2092267971       12.2049826862
  H        14.0165528083       14.7486887226        8.4643477746
  H        12.5553322474       12.1660352007        5.5854929778
  H         9.3635559831       14.8008526513        9.0413715077
  H         7.4730276869        3.4468762468       16.2848726891
  H         8.8919675588        5.4787976545       13.5122875997
  H        10.2350579860        2.4634805200       11.8839384366
  H         7.8588380526        6.8148748355       17.7255202924
  H         8.3410782981        4.1801941460        1.9406687514
  H         7.3190251162        2.2254748294       12.5982382720
  H         3.3308579181        2.9803851796       12.9918607651
  H         5.1837748417        1.0689308509        5.7602048656
  H         4.1123929048        0.2313276291        4.8352412653
  H         3.8097162160        0.6493670223        7.8660574959
  H         6.2337151181        3.6391277481        6.8755805001
  H         0.6891073046        2.3283921354       12.9431548809
  H         1.8594145646        0.6912295602       10.6058816896
  H         4.2886335618       12.5335845631        4.9395019375
  H         2.7195689299       14.1479114537        9.1831634889
  H         6.3816105599       12.4821163720        4.2782163382
  H         4.5443575934       12.8337752240        7.2845869788
  H         6.2772935205        9.2770595633        6.5573363559
  H         4.3050829199       10.8402634933       14.5834665785
  H         1.8759418310       10.3587336568       16.6109875128
     165
 i =      900, time =      450.000, E =     -5831.3922306218
  H         5.4303188520        3.1170443550        7.7568250920
  O         5.4283896758        3.1133522393        6.7083276870
  H         2.2013797277        3.5947142714        3.9331148563
  H         2.9000231126        3.8701936335        5.3799083128
  O         1.9713442293        3.8437622638        4.9123768243
  H        11.8046060749       10.9211251910        4.9340596376
  O        12.3877416635       11.2208253354        5.7480911456
  H         8.9821860334       10.2753082323       12.2737197832
  O         9.9497564501       10.1182684081       12.6119917368
  H         7.0714075928       14.1027038604        9.0570985922
  H         5.9229622466       15.2930234791        8.7950210470
  O         6.0477461444       14.2586059603        8.8739623496
  H        10.9395989947        0.7586714613       13.4802182373
  H        11.5907905050        0.4724723144       11.9495542734
  O        10.7536307462        0.3201035880       12.5499883655
  O         4.6675380943        0.0706425441        5.5746205598
  H        10.8991319108        0.7268323298        5.9960553641
  H        10.0916062877       -0.4889544365        6.6906107420
  O        10.2353240675        0.5450144724        6.7708859273
  H         7.2037625478       10.8089509000        6.8016299979
  O         7.0062066652        9.9276125710        6.2910310593
  H         5.6821180668       13.1959602119       10.6784542684
  H         6.5790141150       11.5449566302       11.0739935663
  O         5.6913386564       13.1254835717       11.6976657582
  H         3.5681497966        1.6166314764        9.1520168363
  O         4.2609858563        0.9524577732        8.7094196215
  H        13.1412131364       13.3518826746        8.4063193997
  O        13.2404018336       14.2439364296        7.8622875791
  H         8.9386366862       10.4215361616        8.3621666978
  O         9.9202917116       10.0704033250        8.2874040191
  H        10.1444860137        8.4852789019       15.4908051984
  O        10.2323445702        7.9065057497       14.6378984263
  H         9.1137058527        3.9617984335       12.9305981365
  O         8.5545996668        4.5692740842       13.5981721117
  H         9.1456554016       10.1479744179        4.1246601684
  H         9.9922540340       10.6147206944        2.7944308335
  O        10.0807351388       10.0565012214        3.6666314422
  H         6.3125340609        4.0775426006       10.7514061599
  H         5.6421528440        2.6018875227       10.6665481110
  O         6.4807685427        3.1336551157       10.3445157821
  H        10.2737336366        3.2166915140       10.9819305820
  O        10.2783686658        3.1018073545       12.0138811832
  H        10.3926012668       11.7314705004        6.8291595782
  H         9.1308138982       12.2985250325        5.8537189763
  O         9.7429257661       12.5370346742        6.6757538615
  H         1.4886787040       13.5589584707        9.3165024689
  O         2.1663948811       14.0243432692        9.9470322358
  H        11.5966844846        2.6352847961       16.4030764308
  H        10.1510471103        2.5899882476       15.6640751173
  O        11.1714623521        2.4370328447       15.4801326854
  H         7.7426846149       13.8637580351        4.7889039496
  O         7.5678379408       12.8937832942        4.4619706370
  H         8.2736901826        5.5016811282       17.7476629573
  O         7.6686939747        6.0300375970       18.4190909270
  H        11.2900846478        0.5956593692        9.0590611290
  H        12.0435390362        1.9126076914        9.5628899648
  O        11.7367540831        0.9843222058        9.9272787621
  H        11.2393400032       12.8839301075       10.2426285662
  O        11.9940404076       12.2523655748        9.8858215426
  H         5.4397777257       11.8297725384       15.1146164229
  H         4.8892408891       12.5722851952       11.9696895287
  O         5.1357038013       11.4208210009       14.2143171535
  H         5.1229199660        2.7769381029       12.9287190328
  O         4.2109732423        3.2085367576       12.6419152153
  H         1.5559243633        9.9448311320       15.4209556471
  O         2.4720908156       10.1584913126       15.8677426111
  H         6.9237595873        5.4132248373        2.0643524581
  O         7.6630524135        4.8110324732        2.4748627350
  H         0.8224073034        1.0840871728       14.2023547138
  O         1.2235063086        1.9474154067       13.7978235384
  H         2.5301172660        1.7221337764       11.4064520856
  O         2.0914895307        1.7299725689       10.4615662306
  H         6.6065577873        0.5911469412       12.4354293919
  O         6.6543783279        1.4660936780       13.0007850076
  H         9.3137740440       13.4736617909        8.1681357767
  O         9.1712042373       14.0119980986        9.0490643691
  H         4.5228532435       12.6330881967        3.3657989014
  O         4.7046320611       12.1319916204        4.2526487591
  H         4.0085700272       11.4944325210        7.2426705540
  O         3.7692386930       12.4494914350        6.9127006512
  H         8.1314603538        4.1907092647       15.4997897611
  O         8.3618611547        3.6255783863       16.3459731211
  H         0.0357116472       10.7654517484        6.4387363613
  H         1.4565922785        8.7770373210        5.4837988890
  C        -0.2246946037        9.6487286406        6.7075827200
  C         1.0425852216        8.7215728495        6.5791447522
  O        -0.8369543472        9.6829324790        8.1340340237
  O         2.1578202322        9.2038608905        7.4971382447
  C         0.1635767291        9.3784231163        9.0674362119
  C         1.6448765206        9.1430602659        8.8407810295
  C        -0.2738927461        9.1183170259       10.3784297648
  C         2.4179192652        8.6833669494        9.9758870599
  S         1.1446928869        8.7205221024       11.5149107883
  H        -1.0682674131        9.2364280092        6.0044883957
  H         0.8149285944        7.5883583563        6.8295831762
  H         9.2285338344        7.6300335393        5.6980288814
  H        10.1794774643        5.0528256894        4.9237062069
  H         6.3509064844        8.8264156136       14.1111596076
  H        14.4979325339        4.4896202506       14.4816933538
  H        13.9016323236        6.5074954078       13.2737254892
  H         4.0195054737        7.5903325719       14.6716951521
  C         8.5778983079        6.6171022747        5.7538534338
  C         9.4756131387        5.2983896491        5.8174755517
  C         3.9530160684        8.4648925794       10.0731949891
  C        12.1470005778        5.4701193373        9.7247412712
  S         5.2344921622        8.0767891653        8.6712363589
  S        13.6014098929        4.7914726816        8.6090954916
  C         4.7180946155        8.2219571068       11.3131890624
  C        12.6327711256        5.1514281693       11.1322065805
  O         7.7347355667        6.7326726858        7.1499844857
  O         4.0780746579        8.2998690395       12.6767183386
  O        11.9628446974        5.6983126060       12.3107984658
  C        14.5935563784        4.0936076906       10.0398085889
  C         6.6417781880        7.5231103079        9.9201153010
  C        12.9625695668        5.8022392285       13.5046961883
  C         4.6802559067        7.3384604798       13.7391709758
  C        13.8889250747        4.3005962181       11.2999802610
  C         6.1312274271        7.7657984410       11.2930687200
  C        13.5427042044        4.3075451706       13.7909808406
  C         6.2388185697        7.6640328798       13.8250666290
  O        10.5991648609        5.4702755790        6.9755315145
  C         8.5929694441        6.6892734941        8.2735122533
  O         6.8490201995        7.3780793731       12.4443532781
  O        14.1408336870        3.5904473739       12.5296706142
  C         9.9847442611        6.1076042448        8.1487064515
  C         8.0715748443        7.0517440955        9.5909430576
  C        10.7755895449        6.1904313453        9.4221516923
  S         9.6530953408        6.9227261060       10.8190474153
  H         7.8048343622        6.5475674201        4.8573428003
  H         8.9254100682        4.3324275369        6.1785421246
  H        12.8215659066        3.5017998602       14.2352587110
  H         6.9023362300        6.9413751114       14.4784341556
  H        12.3286573282        6.2122733794       14.4103881334
  H         4.4882344068        6.2411349940       13.3518527684
  H        15.5956359443        3.4919385189        9.8361497556
  H        -1.3151135913        9.5750294463       10.8878095745
  O         7.4995563233       11.2376168620       10.6526465174
  O         6.9864993037       10.6586269097        9.4286994897
  H        11.4681673332       11.5077812063        9.3703621922
  H        10.6231413192        8.5605334343       13.9325749894
  H         9.8023311321        9.0509691158        8.4524006617
  H        10.3745729506       11.0510479773       12.4622926508
  H        13.2327216168       14.8742806888        8.6988901076
  H        12.2841218356       12.2530435084        5.7663935432
  H         9.4415150465       14.9721810935        8.7644209437
  H         7.5299075870        3.0038017943       16.4082421422
  H         8.4968525474        5.4939276488       13.1317888753
  H        10.1858605763        2.0542306441       12.1342903879
  H         7.6159430709        7.0001509933       18.0641493760
  H         8.1306644355        4.4410414838        1.6254807144
  H         7.2651151884        2.0748836416       12.4094526912
  H         3.5508143111        3.0267651825       13.4247140749
  H         4.9772981841        1.0429157361        5.3727663499
  H         3.7574562267       -0.0486847151        5.0964830291
  H         4.1844361423        1.0493449609        7.6742078500
  H         6.0876123329        3.8809844150        6.4708160215
  H         0.5196082836        2.2498399879       13.0941427345
  H         1.8635965773        0.7170236969       10.2620741184
  H         3.8165392555       12.1278205556        4.7980739603
  H         3.0926894358       13.9725912613        9.4705236373
  H         6.6225852314       12.6096499687        4.8281241988
  H         4.5323542461       13.1032591606        7.2025922791
  H         6.6595971150        9.2754620136        7.0171017701
  H         4.2409196402       10.9727832567       14.4760144978
  H         2.1888621626       10.3756479844       16.8470677104
     165
 i =      950, time =      475.000, E =     -5831.3897247716
  H         6.1475020756        3.0209131690        7.5775045929
  O         5.4456073341        3.1511805077        6.8182417489
  H         2.2464396860        4.1223289439        3.9215226281
  H         3.1198717821        3.8996002690        5.2874245337
  O         2.1450890548        3.9040836237        4.9307133617
  H        11.6576780029       10.9428678311        5.2159425382
  O        12.4680796812       11.3015592672        5.7648630281
  H         9.0683507453        9.9329725403       12.1971420598
  O        10.0000748707        9.8688237943       12.6542213534
  H         7.0594841743       14.5230753910        8.9682355284
  H         5.5116695450       14.9642714279        9.0264563362
  O         6.1163109012       14.0663830866        8.9498210077
  H        11.2575122571        0.3854435535       13.4174394761
  H        11.3189169111       -0.0372587885       11.7980101710
  O        10.6797320388        0.1965127398       12.5765981670
  O         4.6218141900        0.0872336787        5.5197127270
  H        10.9268145095        1.2602402510        6.4203971684
  H        10.4645360210       -0.2688537914        6.7604256815
  O        10.1164429285        0.7217716333        6.7926172417
  H         7.2401549575       10.9714200738        6.5804359317
  O         7.0725484416        9.9687928420        6.3666590304
  H         5.9155447883       13.7196263945       10.8287131593
  H         6.7030401265       11.9023498251       10.8398969992
  O         5.7971684660       13.1316321072       11.6663875532
  H         3.4911011086        1.6847590807        9.0249184097
  O         4.1881969679        0.9844920957        8.6495145045
  H        13.1404438888       13.1879727187        8.1164089905
  O        13.3088525772       14.1498193222        7.7441333168
  H         8.8967235011       10.1058157405        8.7919772933
  O         9.8793327589       10.0842070067        8.4216107856
  H         9.5628601388        8.1837490605       15.3204228260
  O        10.1622181168        7.7623577546       14.5869444878
  H         9.3895990065        4.3129066723       12.7794015954
  O         8.5878809214        4.5791892998       13.3869835970
  H         9.2748203622        9.4200238543        3.9711181661
  H         9.6563751623       10.9045820130        3.4475463487
  O        10.0737758779        9.9580450325        3.5776661316
  H         7.1617350492        3.9407476898       10.6632563273
  H         5.5756275042        3.4428850410       10.6614255715
  O         6.5387450216        3.1461564849       10.3956789559
  H        10.7195433696        2.7407123967       11.0696402037
  O        10.1577582443        2.6927643902       11.9381379997
  H         9.9350787616       11.4751182715        6.5991592137
  H         8.9120901392       12.6723891449        5.9045123717
  O         9.5593617225       12.4347462852        6.7066928016
  H         1.6795505942       13.6035112846        9.2325001921
  O         2.3343296863       13.9876317731        9.9437102806
  H        11.2701595943        2.0197400433       16.4020079747
  H        10.3946765188        2.9752015203       15.4014673165
  O        11.1782102820        2.2798820492       15.4023600239
  H         7.5550294773       14.0176535923        4.3324146777
  O         7.7901458710       13.0610337778        4.6483571522
  H         7.5018391860        5.5387813253       17.7191255596
  O         7.8164582565        6.0483009352       18.5679186486
  H        10.9461415479        0.7724922668        9.5629364097
  H        12.0674392926        1.8752443363        9.2197537073
  O        11.8510936469        1.1505690612        9.9391386317
  H        11.2260128640       13.2356424389        9.6499215471
  O        11.9502119911       12.5053647288        9.8648145483
  H         5.4356380352       12.2254423949       14.3910299448
  H         4.8527551876       12.9883946769       12.0889545961
  O         5.2018683734       11.2424356094       14.1652883894
  H         4.8847656559        2.2609400950       12.9313566761
  O         4.1981999510        3.0203402325       12.6850333607
  H         1.5647191027        9.7330614658       15.9291243204
  O         2.4609005931       10.2442490887       15.8664657006
  H         6.7870492302        5.3652704376        2.5509496457
  O         7.7030011970        4.8800979588        2.5617991761
  H         1.0535112810        0.8492929208       14.0425740985
  O         1.2732620352        1.8341139495       13.8100520648
  H         2.5472933886        2.1335879700       11.3247986740
  O         2.2351267643        1.8362053749       10.3714610074
  H         6.4870892966        0.3620862354       12.7971376361
  O         6.6293731362        1.3868226979       12.9193832702
  H         9.1783946804       13.3800820917        8.3523605597
  O         9.1807485511       14.1998067763        9.0286128772
  H         4.2770946917       12.7746405143        3.5501575687
  O         4.8801737532       12.2984401059        4.2404573670
  H         4.2384021287       11.6928062200        7.1497543451
  O         3.8612673772       12.5971888821        6.8140523991
  H         8.2676290321        3.6199465297       15.1414957356
  O         8.2282533970        3.8136110198       16.1702697283
  H        -0.1574364401       10.7619183864        6.1417296989
  H         1.5578154922        8.8752268687        5.3902218519
  C        -0.3412753423        9.6714817275        6.5342350795
  C         1.0656132302        8.8184791404        6.4549781918
  O        -0.8326315374        9.8155097374        8.0451784446
  O         2.1423633988        9.4738459326        7.4698006684
  C         0.0796411445        9.4100965304        9.1183550617
  C         1.6129253757        9.2562670441        8.8666852526
  C        -0.2635592569        9.1763525819       10.5184861772
  C         2.4510974951        8.8231438502        9.9522323384
  S         1.2260966509        8.6359842745       11.4708877284
  H        -1.2454498190        9.1845802581        5.9664938612
  H         0.9524802166        7.6808414898        6.7518181818
  H         9.2482776060        7.6365518644        5.9972906706
  H        10.1646378114        5.2069844533        4.9917925316
  H         6.2921943900        8.7638790495       14.1838049689
  H        14.4931601360        4.3524120709       14.5952582954
  H        13.9569476178        6.5430214531       13.0360273858
  H         4.1411769904        7.7479071113       14.6969449106
  C         8.6408987445        6.6265538445        5.8812465044
  C         9.4812590096        5.2967948556        5.9502707225
  C         3.9299140705        8.4469242010       10.1257304339
  C        12.1390078042        5.4857357453        9.8619238854
  S         5.2039701275        7.9775273935        8.6296664995
  S        13.4460697468        4.7658283524        8.6506768093
  C         4.6976765727        8.2615962318       11.3255598106
  C        12.6093765574        5.1871544069       11.1913275993
  O         7.6960168825        6.7175520178        7.0745032644
  O         3.9882051354        8.3135888455       12.6642785999
  O        11.9093530156        5.6607430129       12.3142431676
  C        14.4554214525        3.9505884793       10.0484429235
  C         6.6822750387        7.5680089558        9.8828691334
  C        13.0847826202        5.8142050253       13.3728203328
  C         4.6519715126        7.4022962918       13.6945789185
  C        13.7839113994        4.2587067412       11.3035939956
  C         6.1566301791        7.8471348601       11.2595087527
  C        13.5722890313        4.3698616859       13.8481359384
  C         6.2526689441        7.6572339795       13.8225891440
  O        10.5006835418        5.3726551157        7.0768328001
  C         8.5419423333        6.6153423669        8.2797142636
  O         6.9891686117        7.5144678963       12.4073293711
  O        14.0645901729        3.5829548315       12.5084184797
  C        10.0119132283        6.0565011395        8.2316055801
  C         8.0646948068        7.0193564420        9.5781691796
  C        10.7843511036        6.0804027784        9.5031273865
  S         9.4912552144        6.7543117801       10.9197287155
  H         7.9443602347        6.6946649522        4.9284072182
  H         8.9202489375        4.2872061555        6.1500834613
  H        12.6742150377        3.7211963832       14.2417532626
  H         6.7216479826        6.8465069794       14.5299176126
  H        12.4711936167        6.2336880236       14.2745354254
  H         4.3702987657        6.2857778919       13.4410313721
  H        15.2371256691        3.1622973281        9.6709172875
  H        -1.3339567613        9.0277392651       11.1402921336
  O         7.5311692234       11.2363854822       10.6372052985
  O         6.9140553543       10.7092918676        9.4112621147
  H        11.6067616670       11.7399809238        9.2383360046
  H        10.0597455451        8.4595835569       13.8148399025
  H        10.3550883736        9.4442697579        9.0922683023
  H        10.4269653502       10.7866730685       12.4149773761
  H        12.8604130066       14.6533505558        8.5430741935
  H        12.3574195624       12.3328941373        5.7314730508
  H         8.9460180453       14.9480612578        8.3468401228
  H         7.9334765367        2.9161670661       16.5950634354
  H         8.3935756388        5.5802710297       13.2320917726
  H        10.1237019494        1.6535696308       12.1325851086
  H         7.7097274721        7.0516547730       18.3453655805
  H         7.9636017484        4.8850807785        1.5544037537
  H         7.0688960637        1.6765390551       12.0175045249
  H         3.4436534360        3.0248890934       13.3959396710
  H         4.6593803434        1.1217134049        5.4256349207
  H         3.6222596766       -0.1754243618        5.4180349486
  H         4.2731050210        1.0830223305        7.6196968493
  H         5.7760473199        4.0091901914        6.3403550638
  H         0.4265727756        2.1603749985       13.2970598996
  H         1.8591436031        0.8631365586       10.5011298821
  H         4.4156535687       12.4901700763        5.1877429173
  H         3.0898456040       14.4247515110        9.3528393748
  H         6.8663316017       12.5535643230        4.4856906376
  H         4.5601209025       13.3425314946        7.0179755806
  H         7.2470343260        9.4991936801        7.2741480108
  H         4.2405664560       11.1001142173       14.5412867983
  H         2.7059894374       10.4362623948       16.8529247880
     165
 i =     1000, time =      500.000, E =     -5831.3925683301
  H         5.8337812621        3.0257648935        7.8504759722
  O         5.4816818438        3.1851212811        6.8754655843
  H         2.4533640222        4.5595144634        4.1279968839
  H         3.2578058935        3.9727297084        5.4201299905
  O         2.3259538143        3.9516552167        4.9587224078
  H        11.7867070990       11.0195922615        5.0541804490
  O        12.4484369812       11.4263943588        5.7502717809
  H         9.3269502129        9.7490106168       11.8173168191
  O        10.0138722013        9.6969866460       12.5933546699
  H         7.2362735233       14.0476766578        9.1252979179
  H         5.9302131931       14.7693835783        8.6232509964
  O         6.1928055210       13.8600572951        9.0977356615
  H        11.2158750438       -0.0250739658       13.5835071517
  H        11.3007265073       -0.4505616768       11.9642535887
  O        10.6551305618       -0.1561867255       12.7236048298
  O         4.5604069690        0.2082937551        5.5001241482
  H        10.3658857834        1.8134835391        7.0999342870
  H        11.0180546918        0.4366555063        6.5048843826
  O        10.0954952923        0.8743687685        6.7372816344
  H         7.3561619327       11.0583639670        6.4272081047
  O         7.1721478824       10.0373827575        6.3981665853
  H         5.9788557429       13.7034551733       10.6288504906
  H         6.7604535905       11.8861200598       11.0012608505
  O         5.8946155365       13.2168859080       11.6512132629
  H         3.4534120568        1.4713875077        9.2576922189
  O         4.0955411615        1.0293496118        8.5342961335
  H        13.2483120863       13.1375283019        8.0673866690
  O        13.3660853321       14.0498208503        7.5689470247
  H         9.1170336293       10.2075495975        9.3012597643
  O         9.8824852075       10.0336917881        8.6253575421
  H         9.4360977041        7.5153291318       15.3603298466
  O        10.0688544072        7.5572231166       14.5409295572
  H         9.1230108092        3.8157513919       12.8142766110
  O         8.5275540015        4.6007442759       13.2188592135
  H         9.6521755273        9.0668348376        3.9764764153
  H         9.3863288027       10.6728770006        3.9000015731
  O        10.0379302517        9.9348585668        3.5638688869
  H         7.5616689777        3.1139482154       10.8440181356
  H         6.1376809043        3.9483092952       10.9515837516
  O         6.6214215760        3.2163082132       10.3974069062
  H        11.0191552783        2.7111011541       11.5901001886
  O        10.0051088989        2.5276853005       11.7366344751
  H         9.4884259420       11.3918929657        6.9197838077
  H         8.7551588557       12.6791803871        5.9983475217
  O         9.4067615886       12.4158417082        6.7907403289
  H         1.7513918753       13.3886294408        9.4629374470
  O         2.5205662018       13.9163222118        9.9125935679
  H        10.8342235855        1.6128870672       16.1444984384
  H        10.7073536601        3.0495839981       15.4344996663
  O        11.1696510246        2.1236614175       15.3053072172
  H         8.1062645713       14.1756181463        4.4439718221
  O         7.8704237030       13.2037115825        4.7062473515
  H         7.7243709503        5.4899428297       17.8484813970
  O         7.9265719328        6.0306712264       18.7207707189
  H        10.9471410830        1.2952955401        9.5469026874
  H        12.4343437388        1.7424634532        9.0497970168
  O        11.9410931702        1.2935185049        9.8467136614
  H        10.9942008319       13.2428668578        9.4934616288
  O        11.8369160505       12.7133066349        9.8131794953
  H         5.4216927461       12.0486490978       13.7900860012
  H         5.1949201482       12.4507518618       11.7743206342
  O         5.2421255400       11.0678463784       14.1085251718
  H         4.9531082673        2.2519255346       12.9064769377
  O         4.1239991590        2.8564016080       12.7058864417
  H         1.6126350919        9.8571713244       16.1062888180
  O         2.5079509485       10.3169643044       15.8724875226
  H         6.7300441514        5.2170086555        2.7638210258
  O         7.7331416441        4.9822628620        2.6494796312
  H         1.2803749781        0.7124245689       13.7937149900
  O         1.3432776304        1.7469956914       13.8202223448
  H         3.0551739894        2.4696707775       10.9522358145
  O         2.2742182801        2.0675929924       10.3556608791
  H         6.7379526196        0.2334734903       12.7103695883
  O         6.5850779343        1.2530477983       12.8614779112
  H         9.1311002075       13.4295750919        8.5526721916
  O         9.1074284937       14.3752134433        9.0564576697
  H         4.6459044715       13.1582964808        3.6217414256
  O         5.1081310812       12.3627239700        4.1039446191
  H         3.7671430331       11.8740429382        7.3608259417
  O         4.0009148547       12.7448910433        6.8500577014
  H         8.0534254480        4.0690005342       14.9480288211
  O         8.1322088758        3.9669035462       16.0150156699
  H        -0.2998542365       10.7494768490        6.0289603239
  H         1.5959242786        9.1559523671        5.3874860880
  C        -0.2805616070        9.7035211877        6.5492697816
  C         1.1295996965        8.9754705803        6.4519621470
  O        -0.8034110866        9.8733101261        8.0454444865
  O         2.0812430722        9.6278491272        7.4483350785
  C         0.1799278674        9.4356375237        9.0382007947
  C         1.6369955372        9.3174620598        8.7976381475
  C        -0.1069739932        9.0973681904       10.4032665093
  C         2.4922250837        8.8800564007        9.9243796333
  S         1.3832475503        8.5819127226       11.4673212682
  H        -1.0624597275        8.9899597214        6.0315516547
  H         1.0657886721        7.8081607213        6.6368987024
  H         9.1993263124        7.7294613295        5.8826028173
  H        10.1417619946        5.0410576582        4.9629963965
  H         6.4040360403        8.8338636587       14.1979882369
  H        14.4937219985        4.3858847474       14.5935708691
  H        13.9565086378        6.4411704856       12.9762339667
  H         4.1387600322        7.5547380825       14.7160493914
  C         8.7029155490        6.6717254573        5.8086682184
  C         9.5059164248        5.2799281935        5.9238926481
  C         4.0032539590        8.3718272838       10.0937652670
  C        11.9601146908        5.5237051278        9.8933100803
  S         5.1645037245        7.8989602203        8.6733209823
  S        13.2253601369        4.7296119024        8.5835820559
  C         4.6352169958        8.1969316101       11.3911569315
  C        12.4479092173        5.1502663513       11.2445582421
  O         7.7694206655        6.6815711804        7.1084431911
  O         3.9405570883        8.4163975986       12.6307361269
  O        11.9203196354        5.7084083114       12.4655712416
  C        14.1545269966        3.8638286402        9.9778056244
  C         6.6768094073        7.6451427014        9.9375628698
  C        13.0448155449        5.8786094866       13.5157792506
  C         4.6728595714        7.4070396477       13.6802578171
  C        13.5899983717        4.1703699779       11.2912672249
  C         6.0746294446        7.7920946740       11.3238725286
  C        13.5724582062        4.3944825737       13.8558386347
  C         6.2930997462        7.7799530006       13.7514386080
  O        10.5381622424        5.3318934756        7.1801896316
  C         8.5081541479        6.5080951066        8.3362607106
  O         7.0104133361        7.6696524642       12.3816019122
  O        14.1276200629        3.6092575887       12.5930767232
  C         9.9189862787        5.9242059174        8.3364452126
  C         7.9870591310        7.0138999438        9.6105172123
  C        10.5637792793        6.0024031695        9.6162314235
  S         9.3564564375        6.6087851396       10.8930785803
  H         7.8253488154        6.7213605765        5.0409873216
  H         8.7458752208        4.3988833998        6.1655966705
  H        12.6894566583        3.7606448692       14.2983448992
  H         6.5767766053        6.8800328301       14.4170161998
  H        12.6196633202        6.5115065072       14.4073946254
  H         4.5399725554        6.3167051402       13.2562275864
  H        15.2209879097        3.4595118637        9.7036706387
  H        -1.2487069979        9.2066131711       10.8933807357
  O         7.5399761079       11.2145779241       10.6162365522
  O         6.8925351295       10.7689284740        9.4203290668
  H        11.4901014704       11.7649693751        9.5451436041
  H         9.8805206946        8.5027636970       14.1186005441
  H        10.6902811105        9.6849479373        9.1750783819
  H        10.5307322642       10.5943641055       12.5504124642
  H        13.1947282243       14.6602962570        8.3948406846
  H        12.0228925878       12.3478398945        5.9863224132
  H         9.6267645067       14.8746840442        8.2812308920
  H         7.9600474882        2.9513544492       16.1621853225
  H         9.2872033306        5.1941642552       13.6321400312
  H        10.0166731636        1.8059400737       12.4968392074
  H         7.7862550550        7.0232217374       18.4648762210
  H         7.9589302726        5.3955315545        1.7221600297
  H         6.4556869870        1.5684731583       11.8720723959
  H         3.3595040532        2.3903628763       13.2459923034
  H         4.6754029461        1.2370109059        5.4206856121
  H         3.5453794406        0.0062073315        5.5449941805
  H         3.8197709482        1.5586982134        7.6843736734
  H         5.8277738508        4.1436291315        6.6686952625
  H         0.5812592083        2.0470893200       13.1770963538
  H         2.2213166353        1.1149279784       10.7947125690
  H         4.9813647860       12.6030028043        5.1288344962
  H         2.8553389274       14.5215274012        9.1181641904
  H         6.9551157472       12.9391388581        4.2173935147
  H         4.4365707130       13.4339991902        7.4889580100
  H         7.6332775008        9.6715912133        7.2548396277
  H         4.2591489078       11.1104649731       14.4740272161
  H         3.0082773806       10.4311146516       16.7735807112
     165
 i =     1050, time =      525.000, E =     -5831.4209752708
  H         5.1717506422        2.8613747753        7.8331481288
  O         5.5299588488        3.2686306908        6.9366696714
  H         2.7004000291        4.8099855838        4.3973590930
  H         3.2976030504        4.0808681218        5.7141911395
  O         2.5305015833        3.9932331470        5.0126528173
  H        11.8591005704       11.1403949175        4.8962228768
  O        12.3362887152       11.5830799487        5.7122691672
  H         9.1549543845        9.6655971592       11.9537688847
  O        10.0588306410        9.5939135570       12.4673293473
  H         7.2739521006       14.0670521809        8.9019229695
  H         5.8324501595       14.7507131614        9.0656796696
  O         6.2694598478       13.8012231655        9.1261336369
  H        11.2478213851       -0.1085679529       13.6178727131
  H        11.2707789155       -0.9342662943       12.1693533278
  O        10.6357586761       -0.5573214840       12.9033165762
  O         4.5168557727        0.3677569157        5.4730711619
  H         9.7706751028        2.0228133001        6.7745070879
  H        11.1746095272        1.1734339851        6.6160902986
  O        10.1447234616        1.0550366387        6.7024498577
  H         6.7051726167       10.9133217297        6.5396541015
  O         7.3282632362       10.0897366924        6.3898410685
  H         6.1677337964       13.5589745672       10.6350252088
  H         6.9339842472       11.8165742575       11.0566671201
  O         5.9122292801       13.1825794203       11.6870154795
  H         3.5708392462        1.6698933758        9.0829634268
  O         4.0350955769        1.0414877258        8.3705869805
  H        12.9319138897       13.1156249821        7.6877590881
  O        13.4289845198       13.9843650482        7.4030490681
  H         9.2492369369       10.0358554132        9.6032087103
  O         9.9466803831        9.9802884318        8.8384423809
  H         9.6515343344        7.2911834693       15.5166689211
  O         9.9621264885        7.2460737712       14.5255015410
  H         8.6541332646        3.6476496396       12.7716339425
  O         8.5115896230        4.6161028790       13.1564583056
  H         9.9314753040        8.9624306930        3.9028133186
  H         9.0849099690       10.3635218241        3.9065070922
  O        10.0041960865        9.9601132381        3.6317516024
  H         7.7792070233        3.0689924645       10.2424616993
  H         6.8116141605        3.9797957999       11.2022620237
  O         6.7753728857        3.2719389846       10.4410038993
  H        10.7981541838        2.7580920354       11.6295089708
  O         9.8077470892        2.4389271386       11.5818672296
  H         9.5167172857       11.4283746469        7.1931016689
  H         8.7725431370       12.5634433456        6.1418690920
  O         9.3509660819       12.4370453863        7.0178592233
  H         1.8514879814       13.2333971862        9.8267343242
  O         2.6835696789       13.8548508080        9.8874867912
  H        10.8692256163        1.2427837294       15.8870151422
  H        10.2874946249        2.6242051225       15.2825627350
  O        11.1230368501        1.9949853814       15.2199206993
  H         8.2737961940       14.2846399092        4.8393999883
  O         7.9181158705       13.3370121647        4.5972742463
  H         8.3229100994        5.3782475817       18.0816555107
  O         8.0257605177        5.9900832251       18.8761228372
  H        11.0589145544        1.6659615154        9.7915414629
  H        12.4692712953        2.2859434805        9.3892790217
  O        12.0626497948        1.3877917175        9.7195852065
  H        10.8695589730       13.5162993781        9.7122554549
  O        11.6994944721       12.8749900620        9.8014690654
  H         5.5264465582       11.9046895153       14.0613848141
  H         4.9511119910       12.9519693481       11.8740697028
  O         5.2635328174       10.9072647550       14.0187920439
  H         4.7613474903        2.0783690509       13.0135017715
  O         3.9670280282        2.7050358764       12.7262506521
  H         1.6038440179       10.2166609261       16.0180464175
  O         2.6190263695       10.3757209738       15.8738172385
  H         6.7964724132        4.7927320843        2.6049886846
  O         7.7622728417        5.1461398806        2.7560239511
  H         1.3227797096        0.6512680341       13.6537441199
  O         1.4284329205        1.6689469621       13.8115274886
  H         2.9480406238        2.5999630129       11.2808107028
  O         2.3428535676        2.3402513573       10.4487623712
  H         6.2846502549        0.1111763500       12.7529848436
  O         6.5836419954        1.1162302326       12.7423156077
  H         9.2549078207       13.6423868805        8.2717253581
  O         9.1035285506       14.4081118799        9.0147474783
  H         4.9984314871       13.4266591291        3.9149680135
  O         5.3859563843       12.4591452009        3.9622904610
  H         3.4833580975       12.0658061366        7.1717927854
  O         4.0942542224       12.8762863710        6.9446663047
  H         8.0702055616        4.5382972649       14.9100850966
  O         8.0734432405        4.1039254508       15.8886542476
  H        -0.2796018474       10.8630704501        6.2253243435
  H         1.6207623865        9.3194562328        5.3307315438
  C        -0.2611713271        9.7569298553        6.6106449025
  C         1.1853023198        9.0986178656        6.3972033492
  O        -0.6603353297        9.8498684545        8.1657081841
  O         2.3450796594        9.7356516449        7.4332404586
  C         0.3416337764        9.3927983327        9.0788019871
  C         1.7976940395        9.3458957797        8.7230507610
  C        -0.0693266374        8.9607952886       10.4333516400
  C         2.5308334200        8.7670790088        9.8419316686
  S         1.4422824253        8.6160664186       11.3510163413
  H        -1.1145988613        9.1616421789        6.0595477296
  H         1.2193585422        7.9408274423        6.6198317271
  H         9.4426361374        7.5364035314        5.9958119130
  H        10.2095756019        5.2984887687        4.9252910645
  H         6.2386563415        8.9984012941       14.1363539941
  H        14.5716141363        4.4011097663       14.5233682418
  H        13.8121290478        6.5481766696       13.1171730928
  H         4.1238617226        7.6715499549       14.6733499455
  C         8.7338814182        6.5838165703        5.8395187875
  C         9.5978871984        5.2578135726        5.9242922462
  C         4.0173193401        8.3377429171       10.0425607504
  C        11.7902583968        5.3625841754        9.9662371517
  S         5.1889050020        7.8682831754        8.7146278558
  S        12.9010394329        4.6839177577        8.6420082261
  C         4.6599028322        8.2270507086       11.3487765543
  C        12.3292059986        5.0835163687       11.3553896793
  O         7.6735774832        6.7338589261        7.0249347885
  O         4.0947140244        8.3916243551       12.6505932006
  O        11.8405284845        5.7980623227       12.5413509338
  C        13.9607277735        3.8752416464        9.9776788208
  C         6.5465615929        7.4680741716        9.8873284623
  C        13.0125218475        5.8518360228       13.6557638370
  C         4.7076359268        7.4535924475       13.6779204902
  C        13.5099230058        4.1759532351       11.3085770653
  C         6.0719265166        7.8557807475       11.3004030165
  C        13.6011926757        4.3717031457       13.8629674692
  C         6.2621248132        7.8853603083       13.8438810501
  O        10.4741909280        5.3517194542        7.1315070199
  C         8.4402693638        6.5167271874        8.2495949078
  O         6.9127208774        7.7986654629       12.4271866866
  O        14.1865863468        3.7462295669       12.5319447711
  C         9.7733453707        5.8463493299        8.2880335314
  C         7.9059393784        6.9035811103        9.5779691163
  C        10.4117970190        5.8981902604        9.6056962653
  S         9.2159920776        6.5607234380       10.9458958331
  H         8.0211960473        6.6552461632        4.9075734746
  H         8.8827567030        4.3147925256        5.8948820205
  H        12.7759240569        3.6902392755       14.3486502335
  H         6.8207896204        7.1438138260       14.5595288047
  H        12.5834975697        6.3429043347       14.6252618755
  H         4.6036919046        6.3345469911       13.3242101043
  H        14.8460201158        3.1417633818        9.7678993730
  H        -1.1840025531        9.0724815671       10.9732595358
  O         7.6352049491       11.1541815363       10.6338822467
  O         6.8653419960       10.8297345945        9.4549749076
  H        11.1987931576       12.0151898397        9.4824035975
  H         9.8556561748        8.2216245411       14.1612451752
  H        10.3883084437        9.0489927649        8.9730385188
  H        10.1817672036       10.5601369138       12.8323124283
  H        13.3016512648       14.5453797761        8.2758591321
  H        11.5247846658       12.0017239563        6.2143381979
  H         9.2728963138       15.2692179662        8.4373028315
  H         7.4406014848        3.2840826894       15.8266561845
  H         9.4919541399        4.9736236411       13.0933490054
  H         9.9034381408        1.3985310839       11.6645084579
  H         7.7530395194        6.8733104168       18.4050309490
  H         8.0161865014        5.4643648696        1.7968887182
  H         6.5354304056        1.3719192974       11.7303908898
  H         3.1912746080        2.4551625672       13.3916266024
  H         4.7169992456        1.3563818191        5.2294421637
  H         3.4990185740        0.2848786750        5.6438902035
  H         3.7379240866        1.3914788730        7.4394421840
  H         5.9612858786        4.1554788275        7.2687530617
  H         0.8887338979        2.0821006310       13.0219593247
  H         2.0566163317        1.3667352606       10.6961384344
  H         4.7535951364       12.0173252971        4.6527490496
  H         2.8595884118       14.0883018491        8.8880101900
  H         6.9131173827       13.3368968139        4.8897029551
  H         4.8127693266       12.9628494873        7.7081844335
  H         7.6018319084        9.8494711534        7.3668672377
  H         4.2323978337       10.9149789580       14.1171007781
  H         3.0426258391       10.4937513352       16.8102066780
     165
 i =     1100, time =      550.000, E =     -5831.4062550055
  H         5.3943201732        2.5151550952        7.5238247959
  O         5.5578594773        3.4174151065        7.0055312064
  H         2.9643558444        4.8980807045        4.5960418581
  H         3.5194699664        4.0435606023        5.8632994993
  O         2.7806193497        4.0238462838        5.1217893059
  H        11.7957738705       11.2440875904        4.7821661739
  O        12.1150221286       11.6930638932        5.6618309576
  H         9.0804437570        9.2103255975       12.5035171713
  O        10.0600793666        9.5400479139       12.3776160771
  H         7.2169422980       14.3906726795        9.0168080846
  H         5.7024890674       14.5655268386        8.4683673869
  O         6.2765467072       13.9235788739        9.0451213348
  H        11.0652914770        0.0086618389       13.1588024431
  H        11.2541917543       -1.3655255987       12.3274404546
  O        10.6171414089       -0.9221737415       13.0355521021
  O         4.4899701442        0.5558509205        5.3956506813
  H        10.2050988900        1.9160962799        5.8621907353
  H        11.0640129982        1.4013244750        7.1512753150
  O        10.1272386290        1.2953840063        6.6967822936
  H         6.4512688338       10.1053407955        6.1897223704
  O         7.4713834721       10.1619008419        6.3970999789
  H         6.1920421710       13.3843527639       10.7982981353
  H         6.9306791618       11.5537051654       11.3141515218
  O         5.9218914680       13.1074384099       11.7951985946
  H         3.1866974922        1.6824895819        8.4348175045
  O         4.0259756507        1.0950128800        8.3028703805
  H        12.8701274761       13.1940457945        7.0447566015
  O        13.5010320862       13.9828611459        7.2887901026
  H         9.3431751138        9.8448458620        9.7933897273
  O        10.0425464052        9.8905753927        9.0296827654
  H         9.9075224254        7.4585688233       15.3971416469
  O         9.8571522676        6.8961912491       14.5301748142
  H         8.9190471036        3.6798648398       12.7143432336
  O         8.4505375073        4.5296118345       13.1286019434
  H         9.9905212305        8.9749380687        3.7379563857
  H         9.0123699445       10.2617573874        4.0211337374
  O         9.9796533369       10.0085439451        3.7428538452
  H         7.7763667676        3.3144995790        9.8064771940
  H         7.3045861379        3.9149622018       11.2595234614
  O         6.9860442837        3.3128541857       10.4755154918
  H        10.5393387922        2.6544032708       11.6287274305
  O         9.5953401945        2.2742219195       11.3977192606
  H         8.9181814386       11.6322143879        7.6903797252
  H         8.8686951045       12.6013600412        6.3031936328
  O         9.3971401054       12.4189389055        7.2010667543
  H         2.0041368331       13.1570089015        9.7819474780
  O         2.8142244039       13.7899027341        9.9215209566
  H        11.2453852867        1.1940252117       15.8508689744
  H         9.9736243265        1.9297690188       15.1734196674
  O        11.0130488351        1.8816948247       15.1083856219
  H         7.9584341258       14.3902810606        5.1134552184
  O         8.1247155621       13.4983281159        4.5974029648
  H         8.2122804574        5.1591485001       18.3066822735
  O         8.1604807188        5.9207411820       19.0161064689
  H        11.1366278802        1.5610705817        9.6938418619
  H        12.6061060973        2.2311267483        9.9862427140
  O        12.1534720948        1.3876591890        9.5704583999
  H        10.7858176688       13.7036455645        9.6125731212
  O        11.5479745220       13.0134015111        9.8439952176
  H         5.4973149634       11.6958983213       14.4017090654
  H         4.9226462179       12.7784722564       11.8404326138
  O         5.2634083327       10.8205636986       13.9035420515
  H         4.7831443615        2.1031257148       12.7579340133
  O         3.8678636142        2.6203147764       12.8224779393
  H         1.7707956050       10.7227182412       15.7850937764
  O         2.7488812153       10.4083084836       15.8509299886
  H         7.3479315791        4.3853765919        2.7408634652
  O         7.7675580927        5.3299250674        2.8329639236
  H         1.3371726934        0.6242997974       13.5390332992
  O         1.4557298372        1.6200991619       13.8031012489
  H         2.9876576192        2.5186035900       11.3650921681
  O         2.3490288394        2.5422213359       10.5041172695
  H         6.4597209554        0.0067229875       12.2827342329
  O         6.5297946386        0.9927209919       12.6177083047
  H         9.1454860211       13.6454420603        8.1658468349
  O         9.0931945457       14.4380628948        8.9258037524
  H         5.0528504725       13.4638373056        4.1848522893
  O         5.5298790702       12.5948082099        3.8785940611
  H         3.5681039477       12.1162884556        7.3829133926
  O         4.1434737812       12.9211661464        7.0609921129
  H         8.3909177730        4.3247392044       14.8730671910
  O         8.0323611846        4.2287738538       15.8704524925
  H        -0.1747850863       11.0686836763        6.4091532605
  H         1.7437149568        9.6393341566        5.3569566306
  C        -0.1187975491        9.9303979648        6.7080117664
  C         1.3471099928        9.2638888888        6.3981450886
  O        -0.6326070433        9.8421015890        8.1027810649
  O         2.3774651437        9.6692899611        7.4063229178
  C         0.4151098351        9.3789664300        8.9775504547
  C         1.8938709130        9.3050630229        8.7214406022
  C         0.0605199361        8.9799664820       10.3443977140
  C         2.6422785570        8.7488980103        9.8606816362
  S         1.4966392007        8.5741265139       11.3693824160
  H        -0.9093543037        9.3743115038        6.0311245519
  H         1.2788666506        8.0789408598        6.3967804157
  H         9.3789234359        7.5546249220        5.7784643737
  H        10.2988540959        5.1930498099        4.9133568692
  H         6.2895463238        9.0706453186       14.1656680429
  H        14.4513121156        4.3446459640       14.6708751233
  H        13.5988053574        6.6736360110       13.3672300995
  H         4.1577570371        7.6891892618       14.7735919869
  C         8.6082159028        6.6586798516        5.7002641941
  C         9.5757835060        5.2773717816        5.8280454528
  C         4.0910413640        8.3435939864       10.0911546580
  C        11.5153489235        5.2205994856       10.1393944038
  S         5.2137837066        7.8486973639        8.6132021956
  S        12.6283697250        4.5618873756        8.7815723080
  C         4.7301409061        8.2343802202       11.4028040168
  C        12.2512156870        5.1588416784       11.4163827740
  O         7.6343028061        6.6914116888        6.9229654433
  O         4.0106137527        8.4466645767       12.6576524044
  O        11.7488418258        5.7600401431       12.5985540972
  C        13.8795616001        3.9405514477        9.9969098888
  C         6.5349982888        7.3614210928        9.9571592413
  C        12.9158155081        5.7488404463       13.6132123746
  C         4.7271815247        7.4994042097       13.7640644829
  C        13.5269927812        4.3458888274       11.3191153986
  C         6.1643576385        7.8241311546       11.3515651653
  C        13.5999999615        4.3143862400       13.8651387599
  C         6.2637217049        7.9360579610       13.9230151368
  O        10.4529513976        5.3451780247        7.1896054070
  C         8.3405057248        6.4473569505        8.1866194358
  O         7.0518507871        7.8534134072       12.4386918804
  O        14.2855120726        3.8951600465       12.4482279874
  C         9.7067919878        5.9252614188        8.2712539226
  C         7.8172798667        6.8222644770        9.5412112467
  C        10.1931690143        5.8275145877        9.6790552443
  S         9.0839237756        6.5808488937       10.8763361008
  H         7.9062033742        6.6218460642        4.7544481191
  H         8.7893598010        4.4138958685        5.8645082666
  H        12.7541198503        3.5473749078       14.1352514299
  H         6.9836435784        7.2069130664       14.5053091899
  H        12.2935464590        5.9252682653       14.5855869167
  H         4.6434695294        6.3958843021       13.3677540094
  H        14.9482617531        3.5651062117        9.7045909371
  H        -1.0382193675        8.7359650464       10.8285554733
  O         7.6752541702       11.0873695079       10.6970148131
  O         6.8434566912       10.8680021692        9.5123309001
  H        10.9627467861       12.1724899594        9.6416200622
  H        10.0765301645        7.6303032059       13.8160208531
  H        10.1016294856        8.9271937421        8.6515259481
  H        10.0817498417       10.4924664252       12.7922085649
  H        13.1421199768       14.3788552333        8.1785440207
  H        11.2089198910       12.0120227783        6.0677596019
  H         9.3101284182       15.3490957387        8.4768155916
  H         7.0137615869        4.1282431799       15.6857844446
  H         9.2389074711        5.2175889401       13.1921919092
  H         9.5718811884        1.3894332100       11.9671709023
  H         7.6021785423        6.6249921433       18.5014920163
  H         8.2112839256        5.4800976270        1.9042885474
  H         6.9162293805        1.5341452261       11.8057743527
  H         3.3148222060        2.0493522488       13.5071946627
  H         4.4543692278        1.4890703171        4.9375306744
  H         3.7111719737        0.0193960688        4.9600937955
  H         3.9108790678        0.6605538714        7.3602378521
  H         5.8453761914        4.0415787905        7.7887365474
  H         1.0207069514        2.1107214645       12.9874187551
  H         2.1191635245        1.5536263119       10.2890031648
  H         4.9334054859       11.8324937986        4.2529828277
  H         3.1543519686       13.9413889691        8.9481619524
  H         7.1457959286       13.1326119356        4.4360265552
  H         5.1136069858       12.6410490098        7.3142707334
  H         7.4713844013        9.9043047343        7.4104579708
  H         4.3253780904       10.5821813917       14.2869149790
  H         3.0999378240       10.6914996112       16.7785962978
     165
 i =     1150, time =      575.000, E =     -5831.4316797821
  H         5.1328268494        2.6301668989        7.2653436579
  O         5.5943500155        3.5562909682        7.0985267916
  H         3.2999198354        4.8132807626        4.6469133862
  H         3.9128304592        4.0604941481        5.9445139917
  O         3.0936949907        4.0183018797        5.2812855086
  H        11.4805544425       11.4427851933        4.7001228578
  O        11.8587801842       11.7603719493        5.6139935372
  H         8.9980626123        9.2407626389       12.4701129995
  O        10.0110427122        9.4392013732       12.3466663742
  H         7.3037300546       14.3027825239        8.9069698233
  H         5.8201770662       14.9670547734        9.2031268944
  O         6.2663066460       14.0580350616        8.9231327282
  H        11.0682003484       -0.3639481319       13.4245500885
  H        10.7571956249       -1.1851427152       12.0580721807
  O        10.6275921758       -1.2513526907       13.0978737630
  O         4.4178410613        0.7222402225        5.2365468654
  H        10.4663655132        0.9702235258        5.9021955140
  H        10.9557112914        1.4301190785        7.3626713383
  O        10.1647353251        1.5938997526        6.6975672723
  H         7.0869783467        9.3206413152        6.0426586715
  O         7.5372910048       10.1962122467        6.3935276748
  H         5.6241014410       13.4152623382       10.8529285205
  H         7.1099863114       11.9275738203       11.1960171219
  O         5.9370544105       12.9865106715       11.7862847038
  H         3.3761898404        1.7895745234        8.5428315666
  O         4.0771836560        1.1066702308        8.1644295448
  H        13.2949644092       13.4478769573        6.3995255633
  O        13.5696720231       14.0380713978        7.2102762950
  H        10.2437022049        9.4276592685       10.1424746256
  O        10.0756202247        9.8241807511        9.1846009623
  H         9.7312339949        7.0815972611       15.4196553176
  O         9.7615654636        6.6395453424       14.4836583776
  H         9.1653324078        3.7919268400       12.6263485568
  O         8.4240696855        4.3498976232       13.1061992992
  H         9.8267735878        9.0856020928        3.5528773058
  H         9.3599729965       10.1756454973        4.7000182804
  O         9.9594181144       10.0688712426        3.8490662751
  H         7.9892509940        3.0456565671        9.9880782035
  H         7.4808588516        4.1217919245       11.1168243950
  O         7.1322918297        3.3934645825       10.4562092016
  H        10.4731645793        2.0033408157       11.6173112394
  O         9.4874384187        2.1108491916       11.2971567403
  H         9.1393351014       11.4921106298        7.7614962587
  H         8.7931226388       12.5719921191        6.4527585376
  O         9.4442281269       12.3482882843        7.2550663654
  H         2.1579945064       13.3229439710        9.4233450874
  O         2.9098595554       13.7022803093       10.0369515990
  H        11.5633456988        1.3770253889       15.6170309044
  H         9.9792119976        1.6724326108       15.4548351308
  O        10.8745920156        1.7437009241       14.9315672654
  H         7.6175601276       14.2874792523        4.9589728225
  O         8.4104035102       13.6548436814        4.7146739758
  H         8.2995839450        5.1660551066       18.3103017556
  O         8.2935350553        5.8087550678       19.1332555530
  H        11.2205765239        1.3933589236        9.8068713768
  H        12.8387044824        1.5462784182       10.1284148318
  O        12.1652919093        1.2167375687        9.4142190061
  H        10.5527120698       13.6029100978        9.6316096122
  O        11.4102565573       13.1318398737        9.9747723198
  H         5.5921127042       11.6663443000       14.3436280656
  H         5.1843944619       12.4368275270       12.2668641461
  O         5.2182645691       10.8450541933       13.8107888360
  H         4.8217962448        2.0013111755       12.7441980602
  O         3.9608409536        2.5659228990       12.9377043196
  H         2.2487743250       11.0830051317       15.3201386910
  O         2.8838307945       10.4309543588       15.8216006000
  H         7.8841931541        4.4398829982        2.9423523772
  O         7.8099719566        5.4706094705        2.8587258291
  H         1.0534437723        0.6290077928       13.4527640912
  O         1.3769182703        1.5545387638       13.7938014556
  H         3.0363028140        3.0268948443       11.0406084775
  O         2.2414556997        2.6491354212       10.4712086507
  H         6.4399794934       -0.0466375663       12.1884700338
  O         6.5063179054        0.9610160255       12.4779868085
  H         9.2323198213       13.7141695639        8.3627251540
  O         9.0407233580       14.6239622529        8.8766914536
  H         5.4769904569       13.3357135608        4.6447073840
  O         5.5532479262       12.7381935750        3.7821542327
  H         3.8757785897       11.9643824490        7.5004716991
  O         4.1900455409       12.8870123949        7.1224443074
  H         8.2004100318        4.0942935834       15.0327295130
  O         7.9332779591        4.3531639385       16.0184198707
  H         0.1078920421       11.3998003175        6.5819333399
  H         1.9537203103        9.7573955352        5.2829310043
  C         0.0390753725       10.2305417705        6.5385652737
  C         1.3835288215        9.3855994389        6.2420040704
  O        -0.5636474112        9.7607834418        8.0044435374
  O         2.5272505785        9.5904389267        7.4956445226
  C         0.4239322300        9.3766092639        8.9886430677
  C         1.9006805928        9.2262169798        8.7661446139
  C         0.0350732517        8.9641129300       10.3704477959
  C         2.6780075208        8.8488506814        9.9235223243
  S         1.5283370111        8.4948463350       11.4154488410
  H        -0.8708705965        9.9620073146        5.8457483177
  H         1.1908574242        8.2248115358        6.2345797106
  H         9.2444213772        7.5894638027        5.6839660416
  H        10.2350215584        5.2576948820        4.9461219827
  H         6.6301461448        8.9500449615       14.2658533199
  H        14.2795174555        4.2667269666       14.6356632192
  H        13.5810841694        6.5247764265       13.5044035343
  H         4.2718465744        7.9186613383       14.7503406969
  C         8.5508455227        6.6563382480        5.6950127892
  C         9.4935124681        5.3686706932        5.8537785518
  C         4.0835534251        8.4280130527       10.0807600962
  C        11.4636400347        5.1334316143       10.1187530737
  S         5.2097788207        7.8450828015        8.6803397599
  S        12.4813471404        4.3983182804        8.8086966710
  C         4.7324745320        8.2430258552       11.3804343888
  C        12.1283094733        5.0902619379       11.4672470522
  O         7.5725151813        6.6216055914        6.9311361567
  O         4.0714504826        8.4281720716       12.6499087139
  O        11.6186710977        5.6674001572       12.7112382892
  C        13.8880036070        4.1428836067        9.9634210393
  C         6.5330513846        7.5210594505        9.9265192297
  C        12.7855119779        5.7132018193       13.8231414287
  C         4.7852934761        7.5998165185       13.7435331965
  C        13.5406301789        4.4238054672       11.3331894275
  C         6.1537960637        7.7873227468       11.3181176967
  C        13.5359141042        4.2472365834       13.7354339503
  C         6.3479643652        7.9104544572       13.8379412437
  O        10.3597161739        5.4196892740        7.0897041404
  C         8.3079631987        6.4613330375        8.1603493851
  O         7.0867007534        7.7984620179       12.4912566556
  O        14.3854360306        4.1492571392       12.4997508059
  C         9.6281809780        5.8226217337        8.2599387762
  C         7.7278058731        6.8564297857        9.4466627353
  C        10.1757836506        5.7909673271        9.6385233769
  S         8.9809767257        6.6120802468       10.7988006086
  H         7.9678517465        6.3886411371        4.7194718767
  H         8.7082614487        4.4758635909        5.8549000383
  H        12.8419674709        3.3083617751       13.7249414216
  H         6.8901809745        7.0097032431       14.3874634788
  H        12.1884622114        6.0016481592       14.7761258237
  H         4.6592026745        6.4505520667       13.4966775695
  H        14.7169503448        3.4922884561        9.4791856564
  H        -1.0252847687        9.2361420651       10.9055903845
  O         7.6154080677       11.0155472950       10.7700291950
  O         6.8401842124       10.8670352906        9.5923979909
  H        11.2814272778       12.1794219442        9.5627991271
  H        10.5527713812        7.1049900125       14.0009533180
  H        10.2281404327        9.0177854955        8.5500854735
  H        10.1306596584       10.4533516227       12.5243292538
  H        13.0746200874       13.6507112551        8.0383421999
  H        11.0665586691       11.6220747327        6.2786974132
  H         9.1822739121       15.4044609441        8.2013321447
  H         6.8993243423        4.4067088474       15.9285466095
  H         8.8665664396        5.2810972986       13.2759668166
  H         8.9940363120        1.4061196107       11.9043978224
  H         7.4517118501        6.3837992617       18.9453945467
  H         7.8712461322        5.6335818386        1.8311772048
  H         6.7116409457        1.5729631845       11.6519353537
  H         3.3197434511        1.9079704306       13.4339764824
  H         4.1643886738        1.7017475665        4.9666112981
  H         3.7558249092        0.1343434188        4.6958238747
  H         3.7849534181        0.8476099245        7.1891592237
  H         5.5412214439        3.9894050194        8.0422452591
  H         1.2201948654        2.1559502568       12.9517504076
  H         2.4011094007        1.6189465375       10.4688551341
  H         5.4220341375       11.8068852524        4.2338288060
  H         3.5173878553       14.1020774154        9.2784477371
  H         7.9335603417       13.0748349505        3.9868863854
  H         5.0315787917       13.0807481552        7.7343100521
  H         7.4992788638        9.9819479700        7.4227710575
  H         4.3815253776       10.5462725333       14.3813895801
  H         3.1318530605       10.8797186093       16.7205842100
     165
 i =     1200, time =      600.000, E =     -5831.4493666727
  H         5.4560719845        2.6973184445        7.4904756572
  O         5.5823736355        3.6931608495        7.2130805317
  H         3.6035749303        4.4711908419        4.5674421080
  H         4.3137696686        4.2003312345        6.0483814158
  O         3.4718532473        3.9650149395        5.4603796698
  H        11.1805532475       11.5082487327        4.7389034858
  O        11.7209492552       11.7999029941        5.5768223221
  H         9.0624836023        9.3051216246       11.8598361417
  O         9.9845715930        9.3499909521       12.3442649217
  H         7.2124900780       14.2244134797        9.0859204860
  H         5.9445256616       15.1759781560        8.4675128636
  O         6.1482922904       14.2695952113        8.9366634831
  H        10.7528973391       -0.6857847932       13.6487819939
  H        11.1144448055       -1.4056787957       12.2126527305
  O        10.6098002155       -1.5691349825       13.1161937307
  O         4.3036618158        0.9233340625        5.0689158260
  H        10.1565325900        0.7811021026        6.5727714781
  H        11.2348716438        1.7994936707        7.1398909559
  O        10.2822829136        1.8021565804        6.7135470897
  H         7.6405815344        9.0793257039        6.4490367573
  O         7.5990891062       10.1190095905        6.3948298456
  H         5.3518120580       12.7458950397       10.8263367882
  H         6.9754195769       11.6914700516       11.3074510430
  O         5.9122333777       12.8742035203       11.7063048640
  H         3.3820603786        1.7245775559        8.4775893607
  O         4.1379976289        1.1385391975        8.0564785784
  H        13.3296472534       13.7817290410        6.1743242774
  O        13.6221172267       14.0369215886        7.1335742177
  H        10.3623307466        9.5113563845       10.3001265291
  O        10.1277245261        9.7499994087        9.3087576072
  H         9.0692975348        6.4676418926       15.3303351965
  O         9.6714424239        6.4684533006       14.4708200601
  H         9.1366550314        3.5561491385       12.7166841406
  O         8.3841115841        4.1582279812       13.1219065076
  H         9.7744396060        9.3539814226        3.3361680679
  H         9.7400294538        9.7311532089        4.9436213738
  O         9.8695353089       10.1444326400        3.9982589265
  H         8.1183153959        3.1609854673       10.1122725036
  H         7.2590379433        3.7205509148       11.3764599456
  O         7.1636922039        3.4849593763       10.3561131777
  H        10.0005026651        1.3635870881       12.0800240931
  O         9.5273890306        1.9076281341       11.3259325773
  H         9.2572377941       11.3921671199        7.8455550339
  H         8.9431369461       12.2920694853        6.4198963020
  O         9.4741610985       12.2658435470        7.3253010524
  H         2.2916192381       13.3262287198        9.4811664290
  O         3.0190402609       13.6543997524       10.1479951158
  H        11.6096133319        1.6959492503       15.3210824759
  H         9.9880066871        1.6887851819       15.4007670139
  O        10.7681795348        1.5766731783       14.7277577042
  H         7.7430100013       14.2336327781        4.7108475207
  O         8.6671773700       13.7923028004        4.8833941262
  H         8.5445486729        5.2507064771       18.3188851329
  O         8.3956109659        5.6848558919       19.2576703545
  H        11.3976392653        0.9719043413       10.0260739652
  H        13.0237588947        1.1312253695        9.6894632994
  O        12.0963933383        0.9669011991        9.2559806035
  H        10.8953612334       13.8677987556        9.4875237669
  O        11.3397643196       13.1780215282       10.1431779351
  H         5.8650719522       11.3652211475       14.4368462474
  H         5.3871900734       12.3956630626       12.4745302778
  O         5.1916996347       10.9907600234       13.7435096073
  H         4.9622076211        1.9151456874       13.1434427937
  O         4.1233357868        2.5327409275       13.0149152236
  H         2.3355326215       11.0295584179       15.2010497353
  O         3.0329396083       10.4767173395       15.7409080989
  H         8.1889738280        4.6129646871        2.9973077949
  O         7.8699712419        5.5785099291        2.7932659779
  H         0.7479948606        0.6424469848       13.4129640031
  O         1.2337312270        1.5003851944       13.7310428943
  H         2.6948136396        3.3500690624       10.9890328718
  O         2.1613223579        2.6677819928       10.4107776462
  H         6.2637697046        0.0137542832       12.1929424286
  O         6.5589268867        1.0155768204       12.3038750934
  H         9.1467982472       14.0523974155        8.0674534616
  O         8.9942631179       14.8122037407        8.7608210170
  H         5.3547364909       13.0594335172        4.7955534103
  O         5.5775371772       12.8712105139        3.7845425633
  H         4.5164436888       11.8709827270        7.4477535955
  O         4.2458133478       12.8348383773        7.1543423471
  H         8.0556844385        4.1911609997       15.2613968248
  O         7.7860331583        4.4923315407       16.2260884563
  H         0.6855629461       11.4555152519        7.1882389323
  H         2.0528987711       10.0736620456        5.4190189218
  C         0.3189847987       10.4320290208        6.7293610050
  C         1.5265637754        9.5217443653        6.3192041094
  O        -0.4895409819        9.6902267501        7.8469190604
  O         2.5055120807        9.4783577162        7.4292360547
  C         0.3780698256        9.3291374307        8.9355467795
  C         1.8608278029        9.2595494220        8.7706667658
  C         0.0115014896        9.0530495981       10.3623905181
  C         2.6231829654        8.8324584977        9.9553247136
  S         1.4268140552        8.4951358475       11.3906275269
  H        -0.4821668005       10.6751253091        5.9079468620
  H         1.2326598331        8.4173577324        6.0120263602
  H         9.2812416008        7.4563798696        5.9662524876
  H        10.1985860407        5.3344574620        4.8695540141
  H         6.7507794774        8.9272707887       14.0331794653
  H        14.2586081834        4.0585881381       14.6466003831
  H        13.2751927807        6.5000391782       13.7425599849
  H         4.3296059289        8.0547396990       14.7464504846
  C         8.4332530341        6.6470688284        5.7678710178
  C         9.4007290807        5.2878634753        5.7357626136
  C         4.0324727645        8.4527793790       10.1484076827
  C        11.3938582682        5.1254312229       10.1417931951
  S         5.1156451061        7.9226208873        8.7522224116
  S        12.4928112888        4.2527287607        8.7653390272
  C         4.7408083940        8.2946153799       11.4099635679
  C        12.0690854592        5.0577047437       11.4370355572
  O         7.4328265032        6.6688175349        6.9318880573
  O         4.1540865198        8.4844919520       12.6888512221
  O        11.5856120181        5.5097069074       12.6954915174
  C        13.9094278312        4.1196845044       10.0135849242
  C         6.5739116883        7.6353849926        9.8656671095
  C        12.6152718600        5.5440979333       13.8977901984
  C         4.7973009370        7.5970635270       13.7709055413
  C        13.5006755812        4.5192152048       11.3052544918
  C         6.1520639543        7.9264066454       11.2130852329
  C        13.5173240041        4.2404668400       13.7606786937
  C         6.4368137703        7.8299695934       13.8240176143
  O        10.3798532798        5.4520065591        7.0415577556
  C         8.2346941747        6.4583450163        8.1347292009
  O         7.0422020365        7.6469750247       12.3624247646
  O        14.4080150592        4.4410404576       12.4615138274
  C         9.5831943662        5.8192780660        8.2007264681
  C         7.8204410917        6.9782542661        9.4522063618
  C        10.1542908135        5.7480030881        9.6186697653
  S         9.0394709689        6.5676918695       10.8073210362
  H         7.8909167434        6.6918694400        4.7362230175
  H         8.9241361838        4.1929278382        5.8299961146
  H        12.8488261561        3.2990102183       13.5147257826
  H         7.0575566046        7.0438932821       14.4687777964
  H        11.9030857674        5.6543251737       14.8114250555
  H         4.4909628917        6.4681758244       13.5797416959
  H        14.9959076582        3.8842300737        9.6698934312
  H        -1.1314861990        8.8857013076       10.6907660582
  O         7.5961576627       10.9633652487       10.8289767260
  O         6.8190533322       10.8332311113        9.6146074501
  H        10.9632583412       12.2463174816        9.8592753284
  H         9.6266324789        7.4687447594       14.1471859212
  H        10.8517256794        9.2592625236        8.7461546883
  H        10.1819745861       10.3655711246       12.4678729840
  H        12.9463222207       13.5858564852        7.7802506983
  H        11.0062506258       12.2222749198        6.2125572848
  H         9.1505428812       15.7625686712        8.4081367188
  H         6.9056195567        3.9705866915       16.3785337997
  H         8.8418090937        5.0595331390       13.4063941284
  H         8.5574618903        1.4973332931       11.4224328183
  H         7.4557245847        6.1091039664       19.1227128195
  H         7.7430573173        5.5572002670        1.7614639788
  H         6.2408421665        1.5302566532       11.4493193118
  H         3.3698996853        2.2157435504       13.6589456274
  H         3.9329684155        1.8933261794        4.9088555752
  H         3.5914297558        0.2681519481        4.6986219090
  H         3.8647562984        0.9460783671        7.0507138625
  H         5.9522115885        4.1851356092        8.0466685688
  H         0.9844024908        2.1857748354       12.9860755250
  H         2.2185129299        1.7866543264       10.9593849562
  H         6.0374424357       11.9439116256        3.8311460821
  H         3.4528948362       14.4253760575        9.5934254502
  H         8.7507719768       13.2241789270        4.0175556806
  H         4.9013436896       13.3225677102        7.8286237615
  H         7.1508588456       10.2784288845        7.3281397257
  H         4.3841804950       10.7265458049       14.3748993325
  H         3.0992031578       10.9557032066       16.6598918238
     165
 i =     1250, time =      625.000, E =     -5831.4482767794
  H         5.2109586483        3.0679253064        7.9330346120
  O         5.7190969015        3.8215288889        7.4105591554
  H         4.0333092736        4.4114126788        4.6931727366
  H         4.5645737101        4.0911643249        6.2004275542
  O         3.7729658886        3.8691539076        5.5353805732
  H        11.2040863279       11.3713367513        4.8093837233
  O        11.7529592865       11.8936005415        5.5299562540
  H         8.9458016820        9.4573220219       12.0818297302
  O         9.9426167428        9.3075618282       12.3622142135
  H         7.1088035200       14.5479264730        8.9297589611
  H         5.5200350806       15.3530527483        8.6318892764
  O         6.0208704912       14.4920984712        8.9981018951
  H        10.6464218815       -0.9602121706       13.5969032299
  H        10.9468729392       -1.6705687626       12.1774844554
  O        10.5887189712       -1.8942740505       13.1473376815
  O         4.1615222990        1.1453618153        4.9835998960
  H        10.5472686557        1.4317086599        5.8814971821
  H        11.2523956857        1.8045974482        7.3058801851
  O        10.3743519419        1.9636575451        6.7598782032
  H         7.4529020989        9.0576872041        6.9026626498
  O         7.6370986849        9.9766289073        6.4495945517
  H         5.2028240213       13.2837169020       10.9347323129
  H         6.9631578129       11.7523173282       11.3172458884
  O         5.8152301329       12.7981009370       11.6236338295
  H         3.3378803508        1.7760968637        8.2532050209
  O         4.1540462595        1.2055820184        7.9608263152
  H        13.1934995551       13.4182066568        6.3120019454
  O        13.6612011111       14.0156357536        7.0364938594
  H        10.3345324554        9.4154493459       10.3462682278
  O        10.2601741258        9.6924563732        9.3389635906
  H         8.8239696507        6.1667587726       15.2731659743
  O         9.4962287052        6.4290727592       14.5342016309
  H         8.7183501871        3.0492555721       12.8312457198
  O         8.3472450389        3.9482376317       13.2290599958
  H         9.9204880476        9.6140410450        3.2954652208
  H         9.5885224064        9.5620308465        4.9089566029
  O         9.7326755981       10.2145492817        4.1185831117
  H         8.0127632246        4.0007932855        9.8978268510
  H         7.1326631217        3.9733989928       11.1970454188
  O         7.1365335353        3.5429371355       10.2381215023
  H         9.6690562428        1.0560967845       12.3320144523
  O         9.5985522698        1.6409424688       11.4783441895
  H         9.5754388425       11.4483863580        8.0709180327
  H         8.7740534054       12.0117768775        6.6928241471
  O         9.4522538503       12.2599675259        7.4277530684
  H         2.9285613352       12.9479864256        9.5548023174
  O         3.1339917467       13.6742691227       10.2718189092
  H        11.5074604862        1.7846781928       14.9881787215
  H         9.8785912792        1.7830211402       15.0388448191
  O        10.6792187949        1.3978736771       14.5015625244
  H         7.9765032531       13.7425630750        4.5627636602
  O         8.8843928984       13.9242146550        5.0474891663
  H         8.7602584676        4.9620102911       18.6055999463
  O         8.4487401413        5.5745632242       19.3829281828
  H        11.6460182835        1.3466484444        9.8579979382
  H        13.0069116961        0.6974071611        9.1501260861
  O        11.9706208417        0.7023030537        9.1009275049
  H        11.1108673778       14.0459744690        9.8200902476
  O        11.3106556498       13.1275103141       10.2903466361
  H         6.0353234874       11.2527046096       14.4428572029
  H         5.1882030248       12.3611873922       12.3628749251
  O         5.2623687673       11.1744541372       13.7580475355
  H         5.0947283960        1.9455154605       13.1160004860
  O         4.2431734123        2.5562863508       13.1186388589
  H         2.1116441918       10.4378237367       15.5203305457
  O         3.1374098280       10.5394358774       15.6166802057
  H         8.2092729522        4.7215459363        3.0529452132
  O         7.9357360118        5.6423462781        2.6623033202
  H         0.8474112985        0.5682349357       13.2588501872
  O         1.0484156035        1.5115676112       13.6439295969
  H         2.7769772212        3.3566291275       10.7213554308
  O         2.0971749491        2.6527538570       10.3839823961
  H         6.5297718817        0.0201050476       11.9037004176
  O         6.6066105442        1.0388699634       12.0648528409
  H         9.1093745710       14.3284392999        7.8317766237
  O         8.9792514964       14.9509307709        8.6774262162
  H         4.9473074623       12.5856999734        4.5267088460
  O         5.6415988957       13.0042611452        3.8819796036
  H         4.5015413305       11.7303183853        7.3246706867
  O         4.3298821043       12.7387204006        7.1385239531
  H         7.6715115621        4.2338717989       15.3912410617
  O         7.6447076999        4.6012182915       16.3774227683
  H         0.7828558312       11.5215644761        7.6536008388
  H         2.4037300903       10.2025021258        5.5365869060
  C         0.4030350678       10.6453905653        6.9572296921
  C         1.6360667769        9.7306478515        6.2862105603
  O        -0.4868418518        9.6881404566        7.7908501819
  O         2.6702939482        9.3053839528        7.5441312721
  C         0.3702200210        9.3522235129        8.8780703668
  C         1.8610699740        9.1579391685        8.7536882917
  C        -0.1373026502        8.9954357973       10.2091637138
  C         2.5191204005        8.7682709612       10.0130629074
  S         1.2521528156        8.5704945543       11.3345453873
  H        -0.3224911132       11.1291886158        6.1698419145
  H         1.1960534904        8.7024792377        5.9284353348
  H         8.9763812721        7.6896061533        5.6462515482
  H        10.0489774824        5.1417986160        4.9107364976
  H         6.7980852445        8.8987216068       13.8942177818
  H        14.3592363669        4.2853702720       14.6203851742
  H        12.7822933926        6.4556694809       13.9397271533
  H         4.5677631124        7.8232930024       14.9024677199
  C         8.3912545151        6.6391095118        5.6931036241
  C         9.3257798351        5.3523602362        5.8040245221
  C         3.9854713562        8.4653115909       10.2000706825
  C        11.4533347082        4.9867939553        9.9746476877
  S         5.0420724488        8.0434294300        8.6606822398
  S        12.5998499503        4.2105853588        8.7808691910
  C         4.7646752243        8.3909964336       11.5244138290
  C        12.1160945138        5.0707479444       11.3036507577
  O         7.4963098007        6.6802633900        7.0045360155
  O         4.1113409647        8.5859760913       12.8255602174
  O        11.4049004573        5.4323030238       12.5811050097
  C        13.9100853336        3.9991295888        9.9837950737
  C         6.5190817723        7.6980237133        9.8966841747
  C        12.4080951337        5.3520245491       13.8427403350
  C         4.8753224897        7.5814113249       13.7935401075
  C        13.5534686373        4.5598954543       11.2557895722
  C         6.1468677921        7.9339536563       11.2708756119
  C        13.5709973197        4.2700010528       13.7553926812
  C         6.4169410250        7.8102315808       13.7120060707
  O        10.2833787219        5.3527463481        6.9772831757
  C         8.2482230876        6.5011327213        8.1709847293
  O         7.0543637671        7.5277498536       12.3292457014
  O        14.3970259866        4.6229803661       12.4656692660
  C         9.6016155320        5.8733925281        8.1634808812
  C         7.8014119540        7.0422096117        9.5173744536
  C        10.1915837139        5.6280608839        9.5215440913
  S         9.1257886835        6.5103500593       10.8373773898
  H         7.6261074221        6.4189872402        4.8286144465
  H         8.7144222520        4.3563784946        6.0215496908
  H        13.0537673954        3.2031536652       13.6306671094
  H         6.9066180439        7.0457598876       14.4899702497
  H        11.7527810231        5.0318732882       14.7526786514
  H         4.5538111360        6.5033279238       13.4246189272
  H        14.8408763403        3.3292884755        9.8103036424
  H        -1.2564977331        9.1726400413       10.5575142824
  O         7.6078711520       10.8875013369       10.8238004131
  O         6.7964820126       10.7863560594        9.6218935013
  H        10.4153479828       12.5928001897       10.2836245749
  H         9.0541111010        7.1409264309       13.9308451881
  H        11.2300798438        9.9908927669        9.0950441011
  H        10.1441713126       10.1437929341       12.9508367368
  H        13.0306138811       13.9682964534        7.8542169676
  H        10.9827145418       12.1294704099        6.2189293728
  H         9.3194618911       15.9044175477        8.3969661158
  H         7.1536459293        3.8367671070       16.8837916478
  H         9.0259892017        4.7143790136       13.0299758268
  H         8.6739294439        1.3642287322       11.0792364176
  H         7.6177625102        6.0275600355       18.9627225084
  H         8.2854624193        5.6059765035        1.6798035235
  H         6.2215873274        1.5384588782       11.2404379356
  H         3.4434554884        2.0156297814       13.5039593563
  H         3.7563651526        2.1205154155        4.9904285489
  H         3.5585787463        0.5334879287        4.4107152874
  H         4.0643645789        1.0742454404        6.8981350831
  H         6.3047733385        4.2826163649        8.1314619117
  H         0.4917457273        2.1466816021       13.0341378353
  H         2.3137614950        1.8322969529       10.9822754030
  H         6.2802916720       12.2015977342        3.6996329555
  H         3.6502904400       14.3470320266        9.6584434552
  H         9.6171783759       13.5937620186        4.3851749894
  H         5.1502282878       13.1356609367        7.6787572578
  H         7.1066157213       10.5651541045        7.1305646245
  H         4.4157627126       10.9928470625       14.3261424846
  H         3.2651286923       10.9424871744       16.5580643492
     165
 i =     1300, time =      650.000, E =     -5831.4587118860
  H         5.7431976133        3.0065168176        8.1272627762
  O         5.9685482649        3.9237425848        7.6838631519
  H         4.2762674479        4.6048310722        4.8216706044
  H         4.6724025792        3.9527591221        6.2967094763
  O         3.9699636921        3.8859598495        5.4990868649
  H        11.6314557351       11.1792394847        4.9402797831
  O        11.8123193169       12.0369482905        5.4979501688
  H         8.8903552271        9.7028971401       12.4298599979
  O         9.8502090182        9.2992223171       12.4628503563
  H         6.9765188243       14.8651127651        8.7013014027
  H         5.2440907236       15.3093665020        8.6343989606
  O         5.9869119548       14.6698340783        9.0996975995
  H        10.7480282604       -1.4288808861       13.8442725099
  H        10.9840736684       -1.9361199213       12.3009111057
  O        10.5385504818       -2.2234709794       13.2059736427
  O         4.0434217863        1.2975463119        4.9793028239
  H        10.4839750602        1.9428691898        5.7814539210
  H        11.0599009232        1.3586011340        7.1770176214
  O        10.4854192238        2.1533252587        6.8011622871
  H         7.4062285154        8.9902731863        7.1651353985
  O         7.5900807112        9.7927303114        6.5326681856
  H         5.1823846651       12.9642355954       10.7414052004
  H         6.8906310804       11.7559988022       11.1770310183
  O         5.8091929690       12.8672479440       11.5679776155
  H         3.0784953758        1.4788730576        8.1477096828
  O         4.0695169117        1.3906792428        7.8304828075
  H        13.3234167787       13.2346078725        6.2702998688
  O        13.6502418189       13.9581434251        6.9447016428
  H        10.1245148641        9.7576660341       10.2867123467
  O        10.4960608616        9.6811172354        9.3102331178
  H         8.8303110929        6.6665797863       15.4489468353
  O         9.3415677099        6.3827216876       14.5944670390
  H         8.2391129438        2.8960024780       12.6740671846
  O         8.2857230613        3.6766253753       13.3680921075
  H         9.8876679711        9.4745020790        3.6289348580
  H         8.8509440300        9.9506344794        4.8072688895
  O         9.6097222100       10.3091546042        4.1792473946
  H         7.8609037239        4.1145885849        9.5913920445
  H         7.1608387967        4.1719599105       11.0333512013
  O         7.1194990318        3.6377852906       10.1416163468
  H         9.9134285929        0.6336511813       12.2827326420
  O         9.7042669470        1.4204894171       11.6386445359
  H         9.2373325387       11.3771772967        8.1572107838
  H         9.0399026882       12.2207874991        6.6534428530
  O         9.4766212539       12.2438059165        7.6056746285
  H         3.3239012723       12.7930167583        9.8297990842
  O         3.2887015345       13.7078508604       10.3356390281
  H        11.4510813969        1.5330533371       14.6913835922
  H         9.9153753296        2.0233460830       14.2830708744
  O        10.5645410814        1.1985787743       14.2765703628
  H         8.4057706658       13.7172598946        4.4832089158
  O         9.0784008656       14.0511039939        5.2119756721
  H         9.1465481844        4.9439237763       18.9064594392
  O         8.4786841741        5.4576158409       19.5104868977
  H        11.5166448414        1.3194262654        9.5733636701
  H        12.8352463494        0.7830631468        8.7086376814
  O        11.8650240252        0.5320080778        8.9831837209
  H        11.5209007641       13.9525363424       10.0573968341
  O        11.1958171502       13.0214534779       10.4311943454
  H         5.8162613903       12.1130212086       14.3411152759
  H         5.2265960072       12.3409924150       12.3087968700
  O         5.3954879872       11.3084106465       13.8357359931
  H         4.9621906720        1.9735479483       12.6648120792
  O         4.3219901974        2.5855244826       13.2173289676
  H         2.3183867260       10.0048834846       15.5565907993
  O         3.1962079873       10.5570692369       15.5388721102
  H         7.8059932373        4.6843117900        2.6689324138
  O         8.0638088850        5.6791128500        2.5086013532
  H         0.8451680568        0.6131993992       13.0751459481
  O         0.8651148397        1.5445182977       13.5333433751
  H         2.7614497271        3.3646719450       10.5610510207
  O         2.0825712431        2.6043931303       10.3531209531
  H         6.3838881675        0.0146942840       11.8108331555
  O         6.6521721020        1.0194082942       11.8025950732
  H         9.0019436933       14.0740723147        8.2696054962
  O         8.9356522895       15.0914131752        8.5973414561
  H         5.5325781246       12.9714935332        5.0199108018
  O         5.7434049007       13.0994126767        3.9949435772
  H         4.4425432772       11.6676374515        7.6367752727
  O         4.4335662044       12.5660345481        7.0996820404
  H         7.5824870615        4.0202543921       15.6285292071
  O         7.5180960059        4.6627479945       16.4637109730
  H         0.8032738432       11.7763402629        7.5578590193
  H         2.5953365009       10.6776732828        6.0346945417
  C         0.5395114479       10.8003007884        6.9456725952
  C         1.7420111693        9.9827503892        6.4471387048
  O        -0.4128555914        9.8313911154        7.7241903123
  O         2.5675070131        9.2608919897        7.5404024765
  C         0.3560370709        9.1660435655        8.7661368093
  C         1.8498695644        9.0007486756        8.7186238777
  C        -0.2271320749        8.9943913562       10.1318574541
  C         2.4490306915        8.7499342484       10.0373971760
  S         1.0544182102        8.6264111727       11.4010879459
  H        -0.0072817151       11.1316971222        5.9571846719
  H         1.3898335572        9.1540223021        5.6912552207
  H         9.0128874437        7.5550617830        5.6316999066
  H         9.9200358043        5.2102337270        4.8905563173
  H         6.7679877268        8.9686686249       14.0456736174
  H        14.1930982100        4.7450284165       14.5009636014
  H        12.2848693403        6.3220718928       14.1291733032
  H         4.3429371973        7.8273506595       14.8271521607
  C         8.3014752140        6.5917282140        5.6865803269
  C         9.1408485088        5.2648952324        5.7570922143
  C         3.9121850068        8.5369414022       10.2262292948
  C        11.5114247262        4.9857000093        9.9130053759
  S         5.0829817513        8.1633084826        8.7307560138
  S        12.7375511560        4.1570498111        8.6606648821
  C         4.7224981925        8.4037270964       11.5027557091
  C        12.1703678377        4.9751955783       11.2477522630
  O         7.5028621004        6.8240980815        7.0334641098
  O         4.1329202900        8.5694274565       12.7969440027
  O        11.3725623940        5.3336224060       12.4056986568
  C        13.9711481747        3.8795753045       10.0966883130
  C         6.5014858861        7.5955828666        9.8984789946
  C        12.0575005376        5.2297713433       13.7606467640
  C         4.8358373760        7.5903507513       13.7867613840
  C        13.5916235187        4.5263415923       11.2929181788
  C         6.0653339211        7.8546945250       11.2674903088
  C        13.5202656338        4.3596191548       13.6265802018
  C         6.4383602432        7.8542837859       13.7844038578
  O        10.2072996616        5.3390681478        7.0010745393
  C         8.3826952145        6.6215090406        8.1599056472
  O         6.9594627751        7.4983482463       12.3482985516
  O        14.4509580324        4.6797962847       12.4495217306
  C         9.5879370595        5.7780244028        8.2183951419
  C         7.8524575708        6.9698787162        9.5313585551
  C        10.2242425526        5.6513073588        9.5847416255
  S         9.1544823703        6.4698755640       10.8091303708
  H         7.4294094710        6.5946942791        4.8970626774
  H         8.6528631724        4.2143412503        5.9580068860
  H        13.3775277128        3.1766898607       13.6969540314
  H         6.9528217106        7.0322481401       14.4792280295
  H        11.3221440663        4.6941367107       14.4994347032
  H         4.5853995505        6.5059276905       13.3716087113
  H        15.0710587860        3.5887968651        9.8861430211
  H        -1.3362279081        9.0974047251       10.4791354343
  O         7.4896952853       10.9356135523       10.7988210027
  O         6.8378890635       10.6603045513        9.5519338593
  H        10.3338306650       12.8066850374        9.9082039891
  H         9.4652954040        7.2571579771       14.0320809966
  H        11.2162228461       10.4277566856        9.2579050905
  H        10.3766010865       10.0804714870       12.9190601836
  H        13.1377798229       13.6968849765        7.8154905042
  H        11.2588678049       11.8751726582        6.3687387232
  H         9.0296820361       15.6642248001        7.6943697596
  H         6.9758674956        4.1089274986       17.1539684995
  H         9.1480445211        4.2316992591       13.2597982061
  H         9.0910560775        1.0165069173       10.9006258305
  H         7.9558936076        6.0261724342       18.8204154734
  H         8.3613642601        5.6545216434        1.5056026246
  H         6.7637120867        1.2819862900       10.8104972819
  H         3.4050262081        2.1286043913       13.3614398801
  H         3.9733494861        2.3603204082        5.0083229197
  H         3.3382758441        0.9533423044        4.3069759129
  H         4.0039732208        1.1013715322        6.7953696875
  H         5.7790031679        4.5777762345        8.4781827683
  H         0.5794699994        2.1900220863       12.7618754104
  H         2.5028800182        1.7953109410       10.8516536881
  H         5.9001742482       12.1271267869        3.6644159588
  H         3.4742094171       14.3642555336        9.5465571831
  H         9.9846574986       13.5653321324        5.0033250498
  H         5.0844217233       13.1278066833        7.7254480458
  H         7.3937147024       10.6165552823        7.1323104638
  H         4.4756510297       11.1286316527       14.2875414426
  H         3.1804064076       11.0461371244       16.4557599583
     165
 i =     1350, time =      675.000, E =     -5831.4087239158
  H         5.9840449883        3.0737499708        8.0815695709
  O         6.1456133907        4.0608506248        7.8045864945
  H         4.5795136884        4.9300494675        5.0196182270
  H         4.8096651928        4.0088425137        6.3483197272
  O         4.1761463020        4.1123039216        5.5104188461
  H        11.3752897261       11.4667342989        4.8968413914
  O        11.8586656432       12.1711261908        5.5034263790
  H         8.8723609354        9.7077669694       12.2305268802
  O         9.7650193145        9.3591688574       12.6371762422
  H         6.9783384175       14.9285947387        8.8884559184
  H         5.4364484202       15.4994807394        8.5036569127
  O         5.9655090956       14.8048120941        9.1172732946
  H        10.6734908844       -1.8313263932       13.9697951348
  H        10.7944987888       -2.2461311867       12.3990430245
  O        10.4623673293       -2.6125990289       13.3248476482
  O         3.9624992236        1.3005801661        4.9755518172
  H        10.1554818046        2.0520272416        5.9037705655
  H        10.9162439409        1.3787751399        7.1753433642
  O        10.5856386929        2.3036346119        6.8136245614
  H         7.6951595660        8.7584171219        7.0181174517
  O         7.5194887518        9.6902225977        6.5837385884
  H         5.0932906859       13.4203165583       10.9374032385
  H         6.7156123971       12.0001930942       10.9366087699
  O         5.8784316820       12.9663166230       11.5304715718
  H         3.2336112743        2.1120638330        8.2405849501
  O         3.9173006361        1.5367113496        7.7091894917
  H        13.2698001898       13.5957491411        5.9718260928
  O        13.6430810882       13.8771249273        6.9027918372
  H        10.1312349378        9.5123362358       10.1000992528
  O        10.7331505903        9.7449774318        9.2782490275
  H         9.1251882453        6.4687683816       15.6485440872
  O         9.2448010673        6.4008576709       14.6187891499
  H         8.2900274751        2.5028348493       12.9311856913
  O         8.2167406306        3.3492566405       13.5281970335
  H         9.3008144042        9.3899011830        3.9853347834
  H         8.6631201842       10.6004073073        4.8423104127
  O         9.4881207580       10.3769922587        4.2413614002
  H         7.8231901379        3.8673004989        9.4467970152
  H         7.6805350694        3.7014299436       11.0600068035
  O         7.1080557524        3.7326816192       10.1884179467
  H        10.2551874644        0.4478865778       12.1920058771
  O         9.8681842749        1.2184126566       11.6105435578
  H         9.2635534265       11.2259547928        7.5561993990
  H         9.1057205319       12.8763800535        7.1887209642
  O         9.5523200081       12.1969034841        7.8485338606
  H         2.5375135826       13.1666251496       10.2127250930
  O         3.4158615473       13.7103867109       10.2996343163
  H        11.3595450574        1.2721028672       14.5915717018
  H        10.1549191013        1.8547320109       13.6589653620
  O        10.4655777698        0.9925472433       14.1500400307
  H         8.6185697560       14.1108577657        4.6264777935
  O         9.3068479467       14.1121810696        5.4001576117
  H         9.4266614958        4.9171306314       19.3530524691
  O         8.5112923526        5.3449561467       19.5905868642
  H        11.1847463439        0.8087705742        9.5963531512
  H        12.4872140875        1.1951108330        8.6812478862
  O        11.8195027507        0.4161406307        8.8646854811
  H        11.8792713585       13.4748900523       10.1132602992
  O        11.0813230778       12.9310760173       10.4813281652
  H         5.3468102173       12.3554985793       14.4768875408
  H         5.3101731101       12.4626471146       12.3000270239
  O         5.5668740171       11.4969199928       13.9340882188
  H         5.0623771440        2.0643869024       12.7133657824
  O         4.3657810424        2.6350230687       13.2406289640
  H         2.4151833382       10.0268149212       15.1380604533
  O         3.2408510702       10.5306988178       15.5182262597
  H         7.3456105431        5.0823183261        2.2908242862
  O         8.2047222186        5.6564569842        2.3812986421
  H         0.5771907369        0.6643544729       12.9704755413
  O         0.7048507831        1.6161936940       13.3577691463
  H         2.6705334032        3.3562914131       10.6150666480
  O         2.1405181106        2.5093830601       10.3126528291
  H         6.3948589828       -0.0076785124       11.5529093617
  O         6.6498206397        1.0064552003       11.5876942194
  H         9.1621860705       14.2463858340        8.6258049779
  O         8.7597229018       15.1934487348        8.4844353237
  H         5.9001426976       13.3148492747        5.1740898805
  O         5.9150126379       13.1616746706        4.1423972239
  H         5.0243814903       11.5532429286        7.6152180116
  O         4.5678159626       12.3597228717        7.1296127925
  H         7.5525368171        4.3712339942       15.5825831194
  O         7.4279782894        4.7414600248       16.5492639063
  H         0.9759514814       11.6473995940        7.7947131509
  H         2.8658699643       10.9954309220        6.2376463502
  C         0.5703589295       10.9090034108        6.9602734636
  C         1.9919949882       10.2070274701        6.3785310502
  O        -0.4320014597        9.8851825787        7.6099097698
  O         2.5675690801        9.2386123530        7.5723531331
  C         0.2137008344        9.2945177168        8.7534015061
  C         1.7330519212        9.0085468073        8.7296750487
  C        -0.3785067932        9.0011387409       10.1083777412
  C         2.4200621159        8.6962559517       10.0362276101
  S         0.9661560884        8.6378068995       11.4003620558
  H        -0.0520086393       11.5234510991        6.1758354220
  H         1.8292525891        9.4311939499        5.5163780900
  H         8.9493950839        7.5416752601        5.5259774932
  H         9.6203817919        4.8890870297        4.8398153696
  H         6.4439157629        9.0229394939       14.0905346259
  H        13.9911513470        4.7093980570       14.7521018332
  H        12.0876519469        6.2329114813       14.1161306254
  H         4.2568548397        8.0698318027       14.7956175797
  C         8.2967123016        6.5772457291        5.7236617322
  C         9.0694036169        5.1581339947        5.8483930750
  C         3.8843860005        8.5568564897       10.2085930435
  C        11.5882359576        4.9978475201        9.7579793376
  S         5.1607611231        8.2190259728        8.8279486691
  S        12.8586658538        4.1274988067        8.6092965587
  C         4.6852040442        8.2951137286       11.4956225088
  C        12.1252206291        4.8751500773       11.1575290762
  O         7.5244972095        6.9822192503        7.0231919489
  O         4.0883164976        8.5503910315       12.7642000324
  O        11.3043658334        5.2451535074       12.2355351820
  C        14.1421608013        3.9391309415        9.9138396642
  C         6.4460077450        7.4120438624        9.9802329894
  C        12.0323983842        5.1442095606       13.6884395891
  C         4.7304022547        7.5959411014       13.8290252101
  C        13.5621821895        4.4141108770       11.2199001121
  C         6.0500908289        7.7593021933       11.3339735548
  C        13.4262403968        4.3958801750       13.7707519408
  C         6.3414604496        7.8708375058       13.8330985080
  O        10.1628791949        5.2547011366        6.8935540842
  C         8.2961250656        6.5466837582        8.2064656535
  O         6.9460990930        7.5154104897       12.4568908502
  O        14.3264455918        4.7143516678       12.4944927333
  C         9.5806860702        5.8345093521        8.1075940846
  C         7.8590345855        7.0877344983        9.5560260672
  C        10.2703112516        5.5669641787        9.3855978589
  S         9.1250822206        6.4694561178       10.8671289843
  H         7.3694062094        6.5231194127        5.0122398898
  H         8.2966008968        4.3163067332        6.2059921938
  H        13.2998353619        3.2088390003       13.7308050848
  H         6.9656240422        7.1968148289       14.5957071539
  H        11.2119968953        4.5045387951       14.2271574110
  H         4.3697774247        6.4876567760       13.5988974640
  H        15.0539919658        3.2952072103        9.6120671994
  H        -1.4722153256        9.0797433368       10.5058035433
  O         7.3907309764       10.9814804720       10.7383404391
  O         6.9150238038       10.5456785697        9.4393997312
  H        10.4143990948       12.7575621716        9.6987746076
  H         9.8019055880        7.2300889043       14.3145506354
  H        11.2838245097       10.5549226450        9.6327258819
  H        10.2661554429       10.2505933375       12.8516190744
  H        13.2969290973       13.0825663852        7.4741492021
  H        11.4820120372       11.9585771267        6.4555200873
  H         9.0760469944       15.3937662882        7.5149374291
  H         6.6185877112        4.1899316137       16.8865798213
  H         8.6449838095        4.2018114028       13.1175800991
  H         9.3329539125        0.7796427862       10.8319304528
  H         8.2317620935        5.8454423837       18.7224039803
  H         8.3382171051        6.0002931056        1.4045196446
  H         6.6345094793        1.3959168965       10.6163835388
  H         3.5759454849        2.0153871551       13.5139098527
  H         4.0670937738        2.3142478778        4.7114022855
  H         3.1082535592        0.9529621329        4.5096067420
  H         3.6608469724        1.4478527721        6.6690181852
  H         5.5676825464        4.5515313089        8.5139528522
  H         1.0429077966        2.1770766408       12.5493622344
  H         2.6360865523        1.7599927083       10.8443255274
  H         5.2199329209       12.3821066743        4.1127265530
  H         3.4067475693       14.4146356036        9.5339992191
  H        10.1870122433       13.6741332696        5.0440462160
  H         4.9480954050       13.1557576668        7.7209103796
  H         6.8675283999       10.1948405077        7.2123012520
  H         4.8130413528       10.8379675465       14.2770358554
  H         2.8124560787       11.0271499292       16.3229266050
     165
 i =     1400, time =      700.000, E =     -5831.4317365994
  H         5.7603806474        3.2924675193        8.0327553831
  O         6.1929323134        4.1915157928        7.7154942901
  H         4.5035697724        5.3025753453        5.0402317461
  H         5.0859849360        4.4875454030        6.3477064689
  O         4.4295238143        4.3904898476        5.5257117489
  H        11.2372014547       11.5804643195        4.8704683475
  O        11.7896797174       12.2416470736        5.4649870592
  H         8.7902677002        9.4207995619       12.2871426739
  O         9.6913905405        9.4477174049       12.8082236852
  H         6.7597806627       14.9787521196        8.4636416534
  H         5.3311576381       15.6608444855        8.4639627191
  O         5.8579604525       14.9081348033        8.9713206193
  H        10.1155136683       -2.2551803157       14.0831038563
  H        10.3076846380       -2.6202560605       12.4761436290
  O        10.4060023307       -3.0197397449       13.4418908787
  O         3.8635484911        1.2824698137        4.9261119063
  H        10.3801977513        1.9291316170        5.8837304917
  H        11.1414490118        1.6579673874        7.2940083297
  O        10.6092569947        2.3996419159        6.7829977482
  H         7.8092377581        8.8392330304        6.7675014026
  O         7.4560171340        9.7933822987        6.5888392571
  H         4.9227389294       13.0144156421       11.1421892945
  H         6.8623269779       11.8421560748       10.7815741541
  O         5.9037170870       13.1262502685       11.4922809876
  H         3.1706450354        2.4128010159        8.1204482544
  O         3.7865614697        1.6759301970        7.7348420413
  H        13.0933750632       13.9047832678        6.0568760000
  O        13.7242348711       13.8416516282        6.8841992969
  H        10.6468846586        8.9496303022        9.7881087017
  O        10.9771715160        9.8029916815        9.2864295589
  H         9.4408213790        6.4093844041       15.6290831714
  O         9.1702564119        6.4294358133       14.6293595814
  H         7.6775290062        2.2799303298       13.1948258279
  O         8.1958854819        3.0457811744       13.6719573506
  H         8.9049768034        9.5851209849        4.0529728738
  H         8.7165058220       10.7957445040        5.0725229159
  O         9.3624015352       10.4767391626        4.3178850172
  H         7.7908656105        3.8994035409        9.5738066961
  H         7.7172873891        3.0023705973       10.8868011412
  O         7.1678164491        3.7434536793       10.3983910649
  H        10.2740897689        0.2325170494       11.9363055722
  O        10.0428935572        1.0106838384       11.2892120968
  H         9.3308590528       11.2060237487        8.2523853394
  H         9.0622685671       12.5752449545        7.2774100479
  O         9.6731553778       12.1741660385        8.0229566550
  H         2.3997557073       13.7876254307       10.3951482354
  O         3.4196548650       13.7865129479       10.2330430076
  H        11.2266660497        0.8531467372       14.8671824834
  H         9.9709300941        1.6771966126       14.1849325720
  O        10.4708600759        0.7612315048       14.1648406688
  H         8.7668905024       14.0919014457        4.9287243840
  O         9.5379018275       14.1906077449        5.6199597748
  H         9.2849662468        4.5895945801       19.8676956417
  O         8.5604663319        5.2663373056       19.5606753277
  H        11.1035525710        0.7166643792        9.5437872006
  H        12.6299795687        0.8850752110        8.9209784262
  O        11.7556861067        0.3362636847        8.7984934523
  H        11.6090238038       13.5492105192       10.0513852566
  O        11.0048594299       12.8033459706       10.4701903387
  H         5.6302222586       12.0891512688       15.0118401666
  H         5.7800789887       12.7918616397       12.4971899118
  O         5.7125416797       11.7245352744       14.0338632195
  H         5.3812019029        2.3880217583       13.0804256189
  O         4.3743460927        2.6602131860       13.1880330363
  H         2.6120856215       10.4556809226       14.6528964668
  O         3.2376810638       10.4373825548       15.4844360295
  H         7.3667194854        5.4273685736        1.9583272634
  O         8.2903700694        5.6642988952        2.3656199677
  H         0.1958290974        0.8061088567       12.8185696737
  O         0.5810764100        1.7098003619       13.1493344541
  H         2.6140030293        3.1486623411       10.9737753182
  O         2.2731625333        2.4146611869       10.3183542211
  H         6.5089832576        0.0749237787       11.3663581721
  O         6.6806229142        1.1071621032       11.5428325173
  H         9.2533766715       14.6171220001        8.8295935015
  O         8.5604643903       15.2509181145        8.4319829305
  H         5.8234085073       13.7085126567        5.2271557455
  O         6.1056504548       13.2029085350        4.3692770508
  H         5.4526748210       11.6035879469        7.8006669712
  O         4.7861544416       12.1596306572        7.2198909656
  H         7.7091156399        4.5914471456       15.6532253244
  O         7.3437734011        4.8541960766       16.5872800705
  H         0.8430986145       11.7922600759        7.8724165936
  H         2.7993735316       11.1672050807        6.4056894286
  C         0.6451741850       10.9694550039        7.0381661029
  C         2.0159140990       10.2904424639        6.5567427295
  O        -0.3605455727        9.8813672674        7.5314058784
  O         2.5478078741        9.2662626314        7.5540983951
  C         0.2404893201        9.4475332339        8.7421021595
  C         1.7525723162        9.2368561263        8.7678865180
  C        -0.3358261502        9.1388390137       10.0493904216
  C         2.3897432991        8.7331264987       10.0139483941
  S         0.9658539370        8.5969882874       11.2706538323
  H         0.1821196691       11.4758425156        6.0829888145
  H         1.7803668674        9.6829428498        5.5779709511
  H         9.1061840558        7.3376519581        5.4922628927
  H         9.2971786281        4.7167735155        4.8513389264
  H         6.4351509597        9.0566203132       14.1544771361
  H        13.9249807259        4.6358816205       14.6264071610
  H        12.2475820406        6.2609580215       13.8170352402
  H         4.0992006430        7.9491956539       14.9455393992
  C         8.2692632372        6.5190413991        5.6101132585
  C         8.8655849020        5.0915646230        5.8747337263
  C         3.8133101403        8.3889765287       10.2553489020
  C        11.5620399014        4.8890593196        9.6850825707
  S         5.1480374539        8.1696780491        8.8134020301
  S        12.9284009537        4.1620783631        8.4939270605
  C         4.5813397535        8.2173835245       11.5787479290
  C        12.1283442825        4.8284213409       11.0997027160
  O         7.5386638216        6.9454290692        7.0114547291
  O         3.8862121928        8.5212945463       12.8671076249
  O        11.3347278027        5.1116387788       12.1837789734
  C        14.1515912944        4.0455750308        9.9873497512
  C         6.5487195475        7.5206726500       10.0526076368
  C        11.9649576830        5.1383525094       13.5875626115
  C         4.6459673532        7.6631912299       13.9454731027
  C        13.5216281486        4.4540643745       11.2322770659
  C         6.0248713599        7.6895313394       11.4351283465
  C        13.3255534496        4.3012796279       13.6773414604
  C         6.1969479940        7.9260419133       13.9339735038
  O        10.0995634990        5.2880073226        6.8723387197
  C         8.3594371115        6.5949724484        8.2214639072
  O         6.8899685329        7.4989162421       12.5580056540
  O        14.1961965459        4.6172895977       12.4481819070
  C         9.5794876317        5.8276353900        8.1322603757
  C         7.7856367459        6.8830385936        9.5575678453
  C        10.2122403891        5.5922592727        9.4585771916
  S         9.1992561799        6.4107208101       10.8000224610
  H         7.4093568713        6.6811388022        4.8330329972
  H         8.0420650003        4.4040732402        6.3585129243
  H        13.2213140877        3.1128486084       13.6476703307
  H         6.6987189423        7.1991545154       14.7417844697
  H        11.0572331838        4.7984590989       14.2552093111
  H         4.5601147630        6.5165755412       13.6678410760
  H        15.2530670474        3.8603993610        9.6983758658
  H        -1.4791134673        9.1861986918       10.2206670746
  O         7.3590854378       10.9689110167       10.6519155615
  O         7.0230575775       10.4796038293        9.3170261911
  H        10.3887486021       12.5741921906        9.6377744769
  H         9.1369368574        7.4438307538       14.3821987955
  H        11.0239978157       10.4977982652       10.0679979211
  H         9.6364204589       10.3443473920       13.3523023621
  H        13.5099860941       12.8500275069        7.1165274562
  H        11.2522975205       12.2258123417        6.3685672474
  H         9.1088353671       15.5609404508        7.6173446029
  H         6.5398039268        4.2137501947       16.6965803398
  H         8.1068012137        3.9026034718       13.0917494904
  H         8.9981007932        1.0455814854       11.2808574681
  H         8.3047995417        4.9272475253       18.6057509934
  H         8.7952822401        5.9531406822        1.5083998216
  H         6.0239067896        1.4975730607       10.8401473783
  H         3.9881635108        1.9818930943       13.8706310479
  H         3.9258279264        2.2822875234        4.6211786711
  H         3.0823496247        0.8726265836        4.3848825437
  H         3.7804744032        1.6496777270        6.6708607445
  H         6.1521890929        4.7662978307        8.5786237901
  H         0.8301160727        2.1945290659       12.2616027965
  H         2.9880355628        1.6805971315       10.5068258996
  H         5.1924766982       12.8513591666        4.0386555219
  H         3.5666189571       14.1275770459        9.2641074382
  H        10.4100490228       13.8053450777        5.1853250682
  H         4.7536226354       13.0526501660        7.7524123550
  H         6.4683346483        9.8238586167        6.8833589219
  H         4.9470060296       11.0271592603       13.9942921150
  H         2.6405024556       10.9429985652       16.1616116854
     165
 i =     1450, time =      725.000, E =     -5831.4431001834
  H         5.4403636797        3.6465220921        8.0164443696
  O         6.2006692410        4.2768623459        7.6565494206
  H         4.0930467012        5.4865786497        5.1494283105
  H         5.2572877880        4.9222558314        6.2389087775
  O         4.6341649491        4.6529900139        5.4380449454
  H        11.4518411110       11.4622113797        4.7817696791
  O        11.6102144339       12.2499671273        5.4422259548
  H         8.8137945656        9.2533606935       12.2326734038
  O         9.5188203440        9.3187645229       12.9884155962
  H         6.6201223615       15.1909525478        8.4894751469
  H         5.2275923515       15.7807522797        8.2206373261
  O         5.6228680978       14.9589834727        8.7269001381
  H         9.6795301954       -2.4610764160       13.7900557797
  H        10.8065428088       -2.9110378872       12.6932069308
  O        10.3424587570       -3.2329593430       13.5817211355
  O         3.7874624855        1.3074448630        4.8597376476
  H        10.6314986871        1.6475724180        5.9904120163
  H        11.1905772056        1.9916062427        7.4755405832
  O        10.6029887255        2.3933089884        6.7139156482
  H         7.5172732480        9.0757270819        6.9825411157
  O         7.3985503307       10.0015102420        6.5270566008
  H         5.0166452045       13.6339606035       11.2381577357
  H         6.7076310459       11.6778025051       10.7895786494
  O         5.9501360074       13.2697209216       11.5099202018
  H         2.8744418296        2.3404508038        8.1677778939
  O         3.7158674249        1.8356665389        7.8227716917
  H        13.1249776494       14.2028208294        6.2761098152
  O        13.8775858627       13.8459655609        6.8992132184
  H        10.9375658679        8.7982813749        9.4392497848
  O        11.2070255444        9.8023753153        9.3680823770
  H         9.3590134546        7.0402610717       15.4829983121
  O         9.0905329085        6.4843738900       14.6478279908
  H         7.3917897873        2.1974074499       13.4389418015
  O         8.1670015948        2.7868852449       13.8301396790
  H         8.9617257135        9.9366553952        3.6909037181
  H         8.4997689459       10.5259674101        5.1463844354
  O         9.2534524649       10.6153688875        4.4160964634
  H         7.7330330234        4.1386011246        9.8032341196
  H         7.5199009168        2.6761961155       10.4611683032
  O         7.3097931869        3.6768362515       10.6338066445
  H        10.5642695910        0.8322486358       11.8569015814
  O        10.1313511983        0.8027641919       10.9046940746
  H         9.4151144264       11.1872973253        8.4155335244
  H         8.9880820961       12.6067035517        7.6048694712
  O         9.7686723427       12.1094344501        8.0948891588
  H         2.3215423577       13.9336368453       10.0306409187
  O         3.3450741390       13.9303955011       10.1923301044
  H        10.8818293648        0.4433902007       15.1988746531
  H         9.8063610927        1.3222000958       14.2993453861
  O        10.4852368455        0.5239294855       14.2457303797
  H         8.8566093288       14.1178911905        5.2141859059
  O         9.6927571701       14.3086939845        5.7988059485
  H         8.6223054351        4.2272653742       19.9865989659
  O         8.6591927999        5.0996579644       19.4252956523
  H        11.5271028285        0.9169641994        9.6617561041
  H        12.6543152591       -0.0096387168        8.7645549065
  O        11.6644369333        0.3206460208        8.8120267395
  H        11.5263420600       13.4974490967       10.3173990005
  O        10.9179544769       12.6735379944       10.4980990592
  H         5.8944977281       11.7981152815       15.1591516928
  H         5.8090791356       13.0470300459       12.5102430440
  O         5.8745061215       11.9248828152       14.1439370165
  H         5.2769438503        2.2795251710       12.8921641973
  O         4.3533129284        2.7077083863       13.1237172275
  H         2.6340500457       10.4559065047       14.5294880925
  O         3.2212202822       10.3350929272       15.3832761905
  H         7.7079542266        5.4654243671        1.6754098337
  O         8.3538282881        5.7094573576        2.4530987357
  H        -0.1345309261        0.9344984083       12.8458643459
  O         0.4489739231        1.7857103798       12.9342823484
  H         2.9986648280        2.6064090233       11.2622227323
  O         2.4493234365        2.3713281613       10.3927508429
  H         6.6342045991        0.1247285031       11.6465634641
  O         6.7121762052        1.1844348435       11.6092998200
  H         9.1176894712       14.6416734294        8.7830691371
  O         8.4212863896       15.3522924173        8.4091336183
  H         5.7077281234       13.4328236198        5.4307795562
  O         6.3224525692       13.2916360367        4.6026939839
  H         5.7376777317       11.5325027169        8.0074525461
  O         5.0360459466       12.0176921647        7.3976173000
  H         7.8661693486        4.7798195664       15.7712333920
  O         7.2569022440        4.9534885959       16.6108857282
  H         0.7994828004       11.9537828331        7.7725563936
  H         2.8330792065       11.2629159902        6.4409627691
  C         0.6200573611       11.1139287889        6.9470765772
  C         2.0055487941       10.4217967495        6.4865453647
  O        -0.2640418263        9.9627005202        7.5432662097
  O         2.6289980358        9.3361568835        7.5377490165
  C         0.4145859833        9.4811495753        8.7460861476
  C         1.9027332937        9.2398163066        8.7780996976
  C        -0.2363812867        9.2586670480       10.0479593051
  C         2.4706339869        8.8058905129       10.0691870797
  S         0.9727269059        8.5287043301       11.2010143494
  H         0.1016650105       11.5795632248        5.9943069949
  H         1.8321974893        9.8332147409        5.4899882016
  H         8.9915500213        7.2805576444        5.3592194653
  H         9.3557725325        4.7109832584        4.8616939584
  H         6.2712946380        9.1248867107       14.0380951893
  H        13.8125259109        4.1608872564       14.5256262000
  H        12.3331440502        6.3804361688       13.5322613494
  H         3.9791497275        8.1550495886       14.9621610562
  C         8.1853275576        6.4618281219        5.6290790665
  C         8.8856877562        5.0197516672        5.8795312179
  C         3.8332074791        8.3051173444       10.2616407778
  C        11.5406442256        4.7691075975        9.6698936486
  S         5.0699603082        8.0174322478        8.8781098202
  S        12.9189987860        4.2922229464        8.4760225239
  C         4.4974097352        8.1438607053       11.6036793033
  C        12.0851684261        4.7311267541       11.1344041750
  O         7.5052214180        6.9498050765        6.9607294780
  O         3.8562681168        8.3928230676       12.8184389788
  O        11.1298729159        5.0377208666       12.2037840184
  C        14.1346165441        4.1510956303        9.8348051147
  C         6.5066758129        7.6341651251       10.0715717173
  C        11.9649049407        5.2509171207       13.5590279062
  C         4.5276324692        7.6435402887       14.0537231171
  C        13.5773199830        4.4775148621       11.1783356346
  C         5.9574267042        7.7933490082       11.5236774830
  C        13.2138180769        4.1392496889       13.5236193873
  C         6.1317540447        7.9574755448       14.0289526018
  O        10.0184851799        5.2926778228        6.8785037261
  C         8.2717972956        6.5822418341        8.2250685441
  O         6.7142478320        7.4722307334       12.6550463876
  O        14.3121940167        4.4957991220       12.4489518801
  C         9.4961066383        5.7937273754        8.0780875604
  C         7.7402638941        6.8489357537        9.5776805428
  C        10.2541882560        5.5397158517        9.2969052441
  S         9.2552384545        6.3443476531       10.7702975370
  H         7.3194793379        6.4898125852        4.8378550412
  H         8.0832631892        4.2851148095        6.3013883912
  H        12.7729679184        3.0494512858       13.3314448217
  H         6.7619875015        7.4284982092       14.8882534125
  H        11.2260288119        5.0728551921       14.4698530429
  H         4.3647004265        6.4858336378       13.9898145992
  H        15.1899979082        3.7026437491        9.6656346521
  H        -1.3725898525        9.4257380239       10.1922651312
  O         7.3900479884       10.8946181743       10.5718066786
  O         7.1422456158       10.4946481308        9.2170382511
  H        10.2041626305       12.8236537065        9.7332104460
  H         9.2260597752        7.1826677973       13.8830835417
  H        11.0768240165       10.1404729906       10.3446646481
  H         9.6628583101       10.3629949908       13.1316622995
  H        13.5313384900       12.8621917675        6.8985258399
  H        11.3939848364       11.8125086727        6.3653217062
  H         9.0110273033       15.6122821974        7.5682318429
  H         6.5652388092        4.1815720567       16.5590882315
  H         8.2963510594        3.4748401927       13.0473054849
  H         9.2091302718        1.2637579315       11.0314966161
  H         8.1982974421        4.8861108432       18.5108743763
  H         8.9646456113        6.3975662462        1.9729872188
  H         6.0549879813        1.3024437060       10.8061135175
  H         3.9809162182        2.1652898171       13.9282759072
  H         4.0618836684        2.2946347364        4.6540863106
  H         2.9179792710        1.1749772736        4.3091540297
  H         3.6068046331        1.5251416022        6.8236591012
  H         6.1157015021        5.1062812801        8.2829392907
  H         0.6705248607        2.0643696042       11.9544653579
  H         2.9108780165        1.4606163246       10.1623369563
  H         5.6515813758       13.0390699006        3.8520234399
  H         3.8046488694       13.8909741489        9.2585688693
  H        10.4469009483       13.6321616228        5.5194825950
  H         5.2674617594       13.0238446993        7.4624400910
  H         6.4251592298       10.1308655542        6.2086123849
  H         4.9535558465       11.5035008644       13.9298819475
  H         2.6254677600       10.8141342035       16.0907051591
     165
 i =     1500, time =      750.000, E =     -5831.4495147867
  H         5.3914493112        3.6173881874        7.8564999855
  O         6.1461377571        4.3353291458        7.7121000163
  H         4.0274243534        5.5446196526        5.5809867458
  H         5.3487274692        4.7349996414        6.0308059133
  O         4.7355642535        4.8928603905        5.1888192500
  H        10.8371702172       11.9041430089        4.7550455628
  O        11.5184688356       12.1502169672        5.5080516422
  H         8.7671807879        9.2616495864       12.2287944339
  O         9.2756383440        8.9766726910       13.0891334424
  H         6.4059846120       15.3196801560        8.4467085621
  H         4.9581484089       15.8639569854        8.2557916381
  O         5.4433880048       14.9538453727        8.5032161446
  H         9.6013419031       -2.4990960192       13.5913961860
  H        10.9393334966       -3.0068550803       12.8555686694
  O        10.3451278282       -3.2100696880       13.6864092863
  O         3.7145803059        1.3919255997        4.8366924371
  H        10.3635517122        1.3523300985        6.2243413526
  H        10.9540571769        2.0927284600        7.5689523214
  O        10.5953849797        2.2938817682        6.6107537095
  H         6.8481764941        9.3145882895        6.6859685263
  O         7.3191451994       10.2142749782        6.4262403664
  H         5.0354092131       13.3602455180       11.2151410338
  H         6.8217246936       11.7380527155       10.8380195879
  O         6.0173471524       13.4130997786       11.5537769213
  H         3.1251110036        2.5879566135        8.4997031332
  O         3.6495293239        2.0327029061        7.8035970419
  H        13.5679561517       14.6333071956        6.3550211757
  O        13.9845122486       13.8742896008        6.9476174672
  H        11.0154483916        8.7802568883        9.5343997287
  O        11.4215786319        9.7353049739        9.4697930182
  H         9.1060376357        7.5224330924       15.1085226645
  O         9.0527498683        6.5811975604       14.6722269430
  H         7.4345996773        2.1140901817       13.3946842060
  O         8.1825706797        2.5634926959       13.9775339605
  H         9.0246158815       10.4570373792        3.4744455108
  H         8.6084040719       10.1376744894        5.0684728475
  O         9.2039970729       10.7407384566        4.4516530400
  H         7.4374962899        4.4651485498       10.2526833013
  H         7.4690654663        2.8435503382       10.0964119708
  O         7.4953657015        3.5957003521       10.8149717848
  H        10.2361567113        1.0565851530       11.7521003733
  O        10.1508185064        0.6908005782       10.7826327552
  H         9.5543192043       11.0302590232        8.0293189619
  H         8.9747106207       12.5074731574        7.6191698619
  O         9.8001655369       12.0507844516        8.0492052529
  H         2.5571605732       13.3681175045        9.8975186688
  O         3.2294660181       14.1197292008       10.1433521146
  H        10.6337721706        0.1239442161       15.2893087284
  H         9.6565019565        1.0207086530       14.3134917185
  O        10.4398978441        0.3194467730       14.2915282786
  H         8.8485442665       14.3532327494        5.4420312447
  O         9.7570510559       14.4540794863        5.9241451806
  H         8.4150891525        3.9109442936       19.3364168710
  O         8.7076932333        4.9059694194       19.3131325939
  H        12.0699546562        0.5573147736        9.6230449629
  H        12.5152401661       -0.1527838864        8.2115382287
  O        11.6906339665        0.2662030164        8.7038660500
  H        11.0192680342       13.5376742836       10.4570450194
  O        10.8963139476       12.5371058194       10.7301210842
  H         6.4495032156       12.1733367951       15.1607308482
  H         5.8754796362       13.1537175677       12.5391591587
  O         5.9719921700       12.0581955384       14.2342658177
  H         4.9751601601        2.0511929916       12.6645327485
  O         4.3055483184        2.7663144585       13.0160919644
  H         2.4747691343        9.8805536356       14.6160174736
  O         3.2150650096       10.2904071034       15.2229438705
  H         8.2826135911        5.5645784251        1.5263627701
  O         8.4068911428        5.7978823134        2.5420481073
  H        -0.1516629423        0.8849483400       12.7621683151
  O         0.2987317682        1.8173839553       12.7317310498
  H         3.2194648454        2.4802169707       11.3851132617
  O         2.6202480270        2.2867838266       10.5316493343
  H         7.2705394650        0.3099043802       11.8947443773
  O         6.6691592494        1.1299693508       11.6686132200
  H         9.1532338681       14.9937444317        8.8027366563
  O         8.3177453271       15.4802111995        8.4274708742
  H         5.8110836714       12.7937563698        5.2418623381
  O         6.5691398628       13.3777514200        4.8395852798
  H         5.8061223621       11.2379368819        8.1399998806
  O         5.2758219171       11.9524244962        7.5986295431
  H         7.7970702741        5.3068278279       15.8317757605
  O         7.1794386746        5.0257375122       16.6298796279
  H         0.8369932091       12.0145014940        7.6525699502
  H         2.9985146463       11.3364928373        6.2137425804
  C         0.6924523172       11.1140719386        6.8952222466
  C         2.1670793634       10.5083857272        6.3470715745
  O        -0.2183146292       10.1085218942        7.5915036907
  O         2.7609249282        9.5308031652        7.4682103493
  C         0.4844545201        9.6043675411        8.7307841216
  C         1.9510811064        9.2679649707        8.6102125659
  C        -0.1739262659        9.2707930251       10.0182870518
  C         2.4519650724        8.7262542674        9.9207921176
  S         1.0170029985        8.4808704678       11.2529119573
  H         0.0579992776       11.4772677254        5.9723361004
  H         1.9508879995        9.8615560607        5.3938640105
  H         8.6455631210        7.3070098387        5.1820316311
  H         9.4385484392        4.7993795370        4.7289480686
  H         6.2173511512        9.1766937723       14.0275620387
  H        13.7943292623        3.9769483349       14.4831670149
  H        12.5228325980        6.3297222436       13.2922763369
  H         4.0694706833        8.0799907528       15.0658500932
  C         8.0501993355        6.3963384742        5.6069485725
  C         8.9286500216        5.0138639158        5.7592162019
  C         3.8473663337        8.3660302356       10.3002269730
  C        11.4395317399        4.8657239715        9.7075704535
  S         5.0364209296        7.8565615183        8.9307105820
  S        12.8476501996        4.4592315062        8.4756018723
  C         4.5354878608        8.1311882962       11.6426380306
  C        12.0111150325        4.7229480308       11.0408444746
  O         7.3768739638        6.9862179602        7.0555827688
  O         3.7613828748        8.2461315053       12.8309971260
  O        11.2263634514        4.9161702829       12.1920089399
  C        14.1101652237        4.2596211648        9.8310449651
  C         6.5051039079        7.4243009669       10.1279970837
  C        12.1260837685        5.2248652587       13.4006107450
  C         4.4539177742        7.6144806513       14.0600643822
  C        13.4631125894        4.4672110138       11.1142732853
  C         6.0175029915        7.6977808921       11.5593886189
  C        13.1677310730        4.0430015771       13.5029415483
  C         6.0205461934        8.0192492044       14.0091514400
  O        10.0641776802        5.2287441507        6.8410208228
  C         8.1588695212        6.5318657135        8.2141065370
  O         6.7339790577        7.4200383042       12.7183025913
  O        14.1944298177        4.3668016043       12.3781232327
  C         9.5153795181        5.7603492536        8.0845442911
  C         7.8882389917        7.0182063375        9.5771530589
  C        10.1295884593        5.5140081754        9.4014853587
  S         9.1770130214        6.3434949009       10.7652626370
  H         7.0871524807        6.2040063690        4.9651228725
  H         8.1883789399        4.1863592057        6.1146709427
  H        12.5434673279        3.0493414978       13.3620518533
  H         6.5371254942        7.4728297729       14.9280453504
  H        11.4249180635        5.1386820150       14.3537025260
  H         4.3191832977        6.4505717668       14.0575825227
  H        15.2290743482        3.9876349761        9.7315570167
  H        -1.2749129970        9.3853284273       10.3421800187
  O         7.3810276621       10.8258523430       10.5654644673
  O         7.2804809267       10.5548754328        9.1270890972
  H        10.7271904659       12.1875005627        9.7546018218
  H         9.2044096906        6.8720688074       13.6797595345
  H        10.9437945002       10.2137921969       10.2589638734
  H         9.7358917023        9.8871896979       13.3629292688
  H        13.3034638031       13.1237592427        6.6998153783
  H        11.0903294811       11.6384822151        6.3129030187
  H         8.7536815709       15.6980090351        7.4915333636
  H         6.6946061197        4.1754941660       16.2829019238
  H         8.5948661553        3.1375918238       13.1976122846
  H         9.6252338190        1.3994909536       10.2238826456
  H         8.2487448860        5.2452256707       18.4344062102
  H         9.2406714202        6.4172015255        2.4856840774
  H         6.1132805571        0.6360227876       10.9264917182
  H         3.6553240476        2.2530087608       13.6359282200
  H         4.2818195685        2.2694429014        4.8429146547
  H         2.8815779387        1.7179086961        4.3106717439
  H         3.2589116356        1.9548213699        6.8500320858
  H         5.8863821990        5.0615405864        8.4098879631
  H         0.9388854984        1.7824567804       11.9080457784
  H         2.6530292691        1.2369246722       10.4659231802
  H         6.3281738872       13.5403465393        3.8427562045
  H         3.9559502126       14.1401461814        9.3829051777
  H        10.3164152487       13.5665472026        5.8996442761
  H         5.6100919400       12.8919720761        7.9205568659
  H         6.6056689485       10.8799694847        6.0615480351
  H         5.0665126421       11.5768414021       14.4933200391
  H         2.6757967425       10.6960346470       16.0076346591
     165
 i =     1550, time =      775.000, E =     -5831.4242989809
  H         5.4746264813        3.4195828415        7.9698801317
  O         6.0223403900        4.2929726917        7.8220242475
  H         3.9104007828        5.3215726148        5.3913374744
  H         5.3619182681        4.7344423711        5.7551497234
  O         4.8225452842        5.1149011994        4.9401291254
  H        10.8894864926       11.4693780853        4.9756208286
  O        11.4506577365       12.0713436010        5.6183916581
  H         8.3445386291        9.1747493283       12.5185495412
  O         9.0786988225        8.7698310332       13.1367344832
  H         6.3227151897       15.1677541311        8.2933141922
  H         5.0064470620       15.5232118456        7.5743505377
  O         5.3076676645       14.9186664519        8.3541800336
  H         9.7063598623       -2.3954423172       13.8207949454
  H        10.6663834154       -3.2106321874       12.7591436560
  O        10.3785425974       -3.1887106621       13.7635819078
  O         3.6116712113        1.5977325771        4.8697058362
  H        10.4830711281        1.2578720216        6.0203100501
  H        11.1261192839        2.0409317897        7.3369729068
  O        10.5358823349        2.1783384930        6.4957015928
  H         6.3697045550        9.7983903211        6.3896862310
  O         7.2514560566       10.3336489335        6.2659459968
  H         5.0330624456       13.5371779593       11.4076680813
  H         6.9811465701       11.7269013136       10.8890390542
  O         6.0511490746       13.3046794600       11.5517134481
  H         3.1379789525        2.0746837659        8.6523703321
  O         3.6569435550        2.3251567428        7.7772722117
  H        14.6721114136       14.4835771461        6.4086679412
  O        13.9629841610       13.9543801577        6.9602697985
  H        11.1371175769        8.6745325122        9.5550216855
  O        11.5732090569        9.6159567383        9.5976605196
  H         9.0190102920        7.6598822338       14.7128315606
  O         9.0475115295        6.6138811576       14.7619442815
  H         7.3188687944        2.5013225897       13.5980949444
  O         8.2421674451        2.3260001201       14.0475798624
  H         8.8982073144       10.7684003852        3.3919320501
  H         8.3612183570       10.8567116779        4.9654791936
  O         9.2231937123       10.8359633649        4.3680293978
  H         7.3359879078        4.4685064670       10.6911274347
  H         7.0395882046        2.8378693636       10.5085318856
  O         7.6908798297        3.5255482989       10.9403466200
  H         9.4561942748        1.0719593948       11.5691752694
  O        10.1264416165        0.6772236754       10.8780222181
  H         9.1625440096       11.1211450572        8.1951944901
  H         9.2075757053       12.6926061706        7.6992015858
  O         9.8324013468       11.8832505894        7.9137220759
  H         3.2843383273       13.2523576573        9.8872153659
  O         3.1141104405       14.2556697982       10.1130968944
  H        10.6736540457       -0.2747759815       15.1583977411
  H         9.6515610025        0.9005383623       14.5721200535
  O        10.3055534660        0.1446703868       14.2859741543
  H         9.0716894775       14.0007982016        5.4543142569
  O         9.7074684591       14.5913495489        6.0328683341
  H         8.7582822947        3.7850422684       18.7679236305
  O         8.7109379190        4.7085970101       19.2341774628
  H        12.1818177535        0.2370005596        9.4562142648
  H        12.6225237272       -0.2324872047        7.9484025524
  O        11.8120096305        0.1553785977        8.4869038722
  H        10.3936613437       13.3150605820       11.2126159034
  O        10.9219947671       12.4488531196       10.9638076512
  H         6.7382488247       12.6722477327       14.8787939891
  H         5.9377559221       12.9150589796       12.5403527140
  O         6.0290674110       12.1365827257       14.3418277001
  H         5.0707024158        2.1590584844       12.8687871526
  O         4.2355667075        2.7935691992       12.8695130324
  H         2.6264634148        9.8894137644       14.3062500373
  O         3.2231470847       10.2807953545       15.0609078137
  H         8.6745184856        5.4894983983        1.6431514543
  O         8.5006310101        5.9217922182        2.5786554312
  H         0.2975098868        0.7174286763       12.5599252637
  O         0.1655241267        1.7483623702       12.5460004198
  H         3.4794749577        2.6853142124       11.1567008809
  O         2.7073767750        2.1516088904       10.6828962949
  H         7.4509729642        0.5432961164       12.1142717913
  O         6.6322392674        1.0558645991       11.7111876371
  H         8.8684740977       14.8935634934        8.7474341809
  O         8.2194620951       15.6522013109        8.4872847362
  H         5.9331035611       13.0255089446        5.3035160754
  O         6.8541941655       13.4474712169        5.0896588204
  H         6.0919002572       11.6497277611        8.4981107702
  O         5.4116871121       11.9756234349        7.7530706904
  H         7.7738284448        5.7406300893       16.0328301497
  O         7.1057904696        5.1404061398       16.5757201297
  H         1.0363249549       12.1373410328        7.4875126410
  H         2.9232986834       11.2923227301        6.1060552928
  C         0.8386356732       11.2215081017        6.7798946851
  C         2.1408523411       10.4598465938        6.4060337009
  O        -0.1797482015       10.2783420245        7.5829400694
  O         2.8604871291        9.6762242604        7.5906544415
  C         0.5265239734        9.6282799365        8.6736279838
  C         2.0261029340        9.3279057470        8.6749653599
  C        -0.1033606731        9.2518351321        9.9606735795
  C         2.5114072391        8.5997610413        9.8909234060
  S         1.1117887259        8.5116317630       11.1377098937
  H         0.2159229532       11.5441260051        5.8385236373
  H         1.9875396946        9.6696516499        5.5442020307
  H         8.4095701519        7.2682217438        5.1952948540
  H         9.4670499597        5.0889344364        4.8015698470
  H         6.0933559031        9.1998869249       13.9259448030
  H        14.0336211278        4.1683881249       14.4043366337
  H        12.7480629307        6.1192939191       13.2483565297
  H         4.0655590554        7.7397323400       15.0614241015
  C         7.8640766570        6.3687444377        5.6940183507
  C         8.8730797371        5.1335532786        5.8030541886
  C         3.9440666936        8.2941170130       10.2335965574
  C        11.4271765868        4.9772864003        9.6678590213
  S         5.1167787904        7.7181611925        8.9362926828
  S        12.7597579911        4.6552660068        8.3910078973
  C         4.5089256620        8.0875718149       11.6047426314
  C        11.9674861783        4.7541811756       11.0252263263
  O         7.3811430730        6.8089914159        7.0417141080
  O         3.6883310541        8.1690437151       12.7880663917
  O        11.1693198086        4.8949559514       12.2467167331
  C        14.0076190495        4.3659382651        9.7176049123
  C         6.4352452448        7.3168681484       10.1612927622
  C        12.0856129812        5.1703923654       13.5084627513
  C         4.5192582028        7.4840559572       14.0167722409
  C        13.4123916796        4.3669279751       11.0658064586
  C         5.9157217362        7.4760122232       11.5644127476
  C        13.2506496567        4.0105088451       13.5540439938
  C         6.0451854662        8.0282638249       13.9980739946
  O         9.9984347878        5.2812031432        6.8692453276
  C         8.2168760438        6.7175113477        8.1447629053
  O         6.7587887416        7.3664273675       12.7413366531
  O        14.1732311026        4.1896621996       12.2780555424
  C         9.4337683103        5.7288765072        8.1002371270
  C         7.7734552576        6.9755822839        9.5893735323
  C        10.0648136112        5.4916871348        9.3943986727
  S         9.0889306326        6.4277846552       10.8178758144
  H         6.9257188541        6.1286464228        5.0399961612
  H         8.3749459570        4.1098569646        6.0644066948
  H        12.9176594500        2.8937131620       13.5219621795
  H         6.6425764309        7.6501884408       14.9502510359
  H        11.3749383352        5.5035561898       14.3994487068
  H         4.4690985231        6.3336369999       13.8033570198
  H        15.0923496758        4.2132335036        9.3554297361
  H        -1.1918038106        9.2606815787       10.3442170370
  O         7.3586248376       10.7813291138       10.6127305955
  O         7.4551062097       10.5652014357        9.1508308823
  H        10.7778360773       12.4077953238        9.9386506281
  H         8.5488717848        6.4143218368       13.8695039211
  H        11.2160920136       10.0130579804       10.4896824222
  H         9.5814825459        9.6275356482       13.4727551053
  H        13.3682180424       13.4687145762        6.2428514181
  H        11.0477501339       11.8518891430        6.5666646305
  H         8.5944322688       15.8440881970        7.5512178157
  H         7.2361476184        4.2105027380       16.1411117513
  H         8.6559357037        3.2288649139       13.7507997908
  H        10.1356325930        1.4396739126       10.1701142006
  H         8.1280896250        5.2534335618       18.5616484840
  H         9.4632367887        6.1426866880        2.8965189155
  H         6.1723344056        0.2418784049       11.2631341363
  H         3.5303636812        2.2695262522       13.4209498969
  H         4.4725282675        2.1554978407        4.6838570528
  H         3.0399745130        1.8917923234        4.0516545721
  H         3.0521765488        2.3721892985        6.9388593746
  H         5.3294233966        4.9777835469        8.1932675209
  H         0.8814873950        2.0772208747       11.8591540821
  H         3.0636434400        1.1896971380       10.8526219712
  H         6.7268912063       14.0263589785        4.2492129681
  H         3.8828544174       14.7159210450        9.5713997406
  H        10.6318357310       14.1402873780        5.8624049456
  H         5.3055984849       13.0153670087        7.8667213861
  H         6.9964544947       11.2044076406        6.8025797721
  H         5.3550174764       11.8289881231       15.0741388929
  H         2.5647594729       10.6130016784       15.7875071262
     165
 i =     1600, time =      800.000, E =     -5831.4250762690
  H         5.1131480003        3.4746235183        7.9277645694
  O         5.8643737658        4.2135040283        7.9316334718
  H         3.8623110032        5.1790884432        4.6989397917
  H         5.1207660115        4.9453392776        5.7225631414
  O         4.8953290500        5.2598897403        4.7507758916
  H        10.8294309215       11.7556329532        5.0722992054
  O        11.5595574205       12.0932740171        5.7549743819
  H         8.0641075829        8.9613637655       12.7400530959
  O         9.0010212847        8.8573547356       13.1552212300
  H         6.2338656056       15.1521905317        8.3275577914
  H         4.8868423410       15.7776624749        7.7730423211
  O         5.2633449458       14.8739145818        8.1472931702
  H        10.2572514132       -2.2524736357       14.1081826357
  H        10.5458281337       -3.1804373023       12.8232382533
  O        10.3597049056       -3.2539981541       13.8569736442
  O         3.5126989459        1.8492042848        4.8779346261
  H        10.0131644067        1.4560605753        5.8773933521
  H        11.2226136928        1.7130361803        6.9101198028
  O        10.4805749988        2.2248356244        6.3973303307
  H         6.3069991863        9.9213861036        5.9039580609
  O         7.1756614387       10.4409306005        6.1254097346
  H         4.9895685150       13.0636402363       11.1917825385
  H         6.6477392745       11.3476592138       11.0040909293
  O         5.9818873191       13.0369805025       11.5439479233
  H         3.2141859114        2.3540440353        8.7007747147
  O         3.6572085219        2.6062231650        7.7787173696
  H        14.9630176453       14.1170538202        6.7630411356
  O        13.9411767561       14.0164579197        6.8623348100
  H        11.1441967243        8.6118365406        9.5419739607
  O        11.6977501908        9.4576621906        9.7829412334
  H         9.2072687499        7.2592571971       14.2005560263
  O         9.0029001056        6.5054267176       14.9071901617
  H         7.5657988964        2.7232828450       13.5502981897
  O         8.2811353238        2.2021617530       14.1232625605
  H         8.9259589016       11.2006537096        3.2300308470
  H         8.4060965969       10.8714630233        4.7978860870
  O         9.2491301050       10.9076880549        4.1669066694
  H         7.3876361068        4.1864206409       10.5491017300
  H         7.2621367371        2.6248008197       10.9813309094
  O         7.8683170323        3.4650717635       11.1184086037
  H         9.7311339423        1.5510656045       11.4950206268
  O        10.0873083811        0.6885331198       11.0294146589
  H         9.0282844750       11.3466068031        8.4126959212
  H         9.4360944450       12.6522185784        7.5145989876
  O         9.8395007017       11.7596460221        7.8949563497
  H         2.8688848723       13.3772568161        9.7703754812
  O         3.1410791900       14.3158998175       10.1205691718
  H        10.9262784803       -0.2948970020       14.8964861796
  H         9.4781117738        0.5150695383       14.8100043099
  O        10.1255261151       -0.0858354403       14.2662538045
  H         8.8450811569       14.0176076642        5.6276568730
  O         9.6615210770       14.4967730438        6.0709516470
  H         9.2316878672        3.7993314418       18.6918869657
  O         8.7086737913        4.5369600510       19.1951760679
  H        11.9493109101       -0.3376259059        9.2672436197
  H        12.8439377897       -0.1509112792        7.9000307145
  O        11.9135369874        0.0718703137        8.3201176793
  H        10.8615661436       13.4732678137       11.2335978334
  O        10.9136391573       12.4394201934       11.1392932912
  H         6.6375027777       12.7650312324       15.1131671279
  H         5.8516354303       12.8252214500       12.6007459651
  O         6.1243620841       12.2102044314       14.4180050486
  H         4.9586013836        2.0715810281       12.5973993963
  O         4.2789286239        2.8611139636       12.8159437489
  H         3.1886070048       10.3389685396       13.8695183607
  O         3.2615451386       10.2904505623       14.9086580543
  H         8.5096979124        5.5073607404        1.6889555916
  O         8.6425011630        6.0215120106        2.5857336105
  H         0.7089608809        0.7356121053       12.1452307164
  O         0.0955912594        1.5350170075       12.3900486166
  H         3.2087171103        2.6166713671       11.3875313745
  O         2.7387800465        2.0063168495       10.6700131453
  H         7.4424446654        1.1328146662       12.3509425693
  O         6.5583119146        1.0064098582       11.8216381909
  H         8.5616938438       15.0923887217        9.0818842136
  O         8.0569111964       15.8254643276        8.5187863332
  H         6.3892003275       13.1976607827        5.9276814834
  O         7.1493209279       13.5520453983        5.3133217078
  H         6.2048870020       11.9656860115        8.6135130311
  O         5.4315698130       12.1127680882        7.9092441928
  H         7.8283307947        5.9711181140       16.3355897510
  O         7.0628372816        5.2793052048       16.4657012979
  H         1.2086496096       12.2034447016        7.5112763272
  H         3.0125822445       10.8900874165        5.7658779023
  C         0.9364981369       11.2814729407        6.8377874394
  C         2.2396426047       10.3188042735        6.4469394016
  O        -0.0854363678       10.3891728409        7.5887210392
  O         3.0046850813        9.8263565216        7.6847598586
  C         0.6027379669        9.7155829667        8.6726971446
  C         2.0671623069        9.3696054912        8.6374134520
  C        -0.0828669438        9.2617426928        9.8653964607
  C         2.5788790640        8.7380043494        9.8553571874
  S         1.1522834873        8.5038775906       11.0404414447
  H         0.3101249551       11.5913372239        5.8982400426
  H         1.8573745647        9.3476401192        5.9000808451
  H         8.4941763718        7.3670706633        5.3647576052
  H         9.5160765788        4.7530274673        4.9231274041
  H         5.9303954413        9.1100781214       13.7588217226
  H        14.0552693488        4.2478543218       14.3624266170
  H        12.3697835208        6.2392451437       13.7074842407
  H         3.9004004018        7.6758816511       14.8922383085
  C         7.8962188611        6.4221190654        5.6488873240
  C         8.8256689622        5.0770356230        5.8038017709
  C         3.9016025917        8.1008369428       10.1963390945
  C        11.3442998931        5.0220765139        9.7684763871
  S         5.1476090475        7.6631328639        8.8410441695
  S        12.6524396438        4.8682083640        8.3080119134
  C         4.4349412014        7.8098547339       11.5248739984
  C        11.9302717562        4.7014795801       11.0726137344
  O         7.1826765064        6.8133997516        7.1800758697
  O         3.8296532299        8.0765231217       12.7794259764
  O        11.1461387553        4.8965937552       12.3034260670
  C        13.9239120783        4.3930785919        9.6562619376
  C         6.4189153568        7.2645349392       10.1288595334
  C        12.1191839986        5.1102281148       13.5057770555
  C         4.5143765972        7.3885934770       13.9308795572
  C        13.4033256049        4.3810310503       11.0354795418
  C         5.8941199778        7.4513914984       11.4802154648
  C        13.3148752074        4.0898936209       13.4739208985
  C         6.0031717107        7.9428054980       13.9230943158
  O         9.8982029754        5.4105271221        6.9430889425
  C         8.0218156890        6.5501684138        8.2094816424
  O         6.6998692415        7.2925230161       12.7057529816
  O        14.2000842561        4.0867727822       12.1840043603
  C         9.4223789227        5.9384253168        8.1191044128
  C         7.7165737859        6.8100389520        9.6780941634
  C        10.0589540488        5.7063571591        9.4813085686
  S         9.1013155532        6.4937610072       10.8307114675
  H         7.0184474843        6.2362617854        4.9045666958
  H         8.2641095309        4.1716968746        6.2682350465
  H        12.9084310279        2.9968095920       13.5007586278
  H         6.7259695286        7.7282916991       14.8329117157
  H        11.4526466997        4.7879519487       14.4440345494
  H         4.4994927817        6.2233544715       13.8030850083
  H        14.9152098095        4.0124108080        9.2097310951
  H        -1.2268830428        9.3779353340       10.0508252542
  O         7.3799650078       10.7016994960       10.7153058016
  O         7.6112085383       10.5420091024        9.2976608965
  H        10.6223325642       12.1864160786       10.1598484796
  H         8.5934725264        5.7394540799       14.3464197689
  H        11.1839474160        9.8702948083       10.5859108454
  H         9.3165565194        9.8208348373       13.4102915532
  H        13.5626745662       13.4116318351        6.0982552876
  H        11.4109437106       11.5888459656        6.6545539731
  H         8.7452971125       16.2289296294        7.8470059495
  H         7.4957265772        4.3589240290       16.2518267427
  H         9.0800167706        2.7817845508       13.7696214203
  H        10.1142534949        1.0467738798       10.0493081484
  H         7.8903047975        4.7349772230       18.5827948900
  H         9.6703790419        6.1718910762        2.5863780882
  H         6.4445105677       -0.0318801706       11.7848891853
  H         3.6222503156        2.4153192588       13.4980297526
  H         4.3623597395        2.4489905611        4.7759631281
  H         3.1651033106        1.8136877238        3.9019190637
  H         3.1470403373        2.3067814911        6.9147605032
  H         5.2732484543        5.0723352063        7.9402547357
  H         0.4617088659        2.2967237770       11.7832139565
  H         2.6328114712        1.1144439209       11.1813465308
  H         6.7667604334       14.3632858457        4.7809194774
  H         3.8486372338       14.6664583733        9.4475253923
  H        10.4533512499       13.7932471646        5.9967438592
  H         5.3419671032       13.1473223526        7.8271572446
  H         6.7570650632       11.0739288655        6.8462487272
  H         5.2045249900       12.0743972063       14.8705444658
  H         2.3000825216       10.4361011401       15.2657068859
     165
 i =     1650, time =      825.000, E =     -5831.4203625518
  H         4.8144391581        3.8322285561        8.0119080422
  O         5.7994619857        4.2159414905        7.9637653833
  H         3.9719113541        5.4121527558        4.2726114663
  H         4.8522313182        5.1851576026        5.6510872937
  O         4.9477154912        5.3043043978        4.6124560866
  H        11.2914235185       11.7913164223        4.9581687881
  O        11.7745832897       12.1586718515        5.8114816775
  H         8.3459557680        9.1602280762       12.4558740912
  O         9.0613966758        9.0725482936       13.2041792199
  H         6.2069778690       15.4559377677        8.0833332401
  H         4.5436182391       15.8043905734        7.9506023755
  O         5.2719277779       15.0401478988        7.9325208179
  H         9.9320667274       -2.5045174211       14.3658879265
  H        10.5317827945       -3.0761983708       12.9881866002
  O        10.3141445788       -3.3847009126       13.9746121839
  O         3.4691901222        2.1156841070        4.8954268355
  H        10.1170380746        1.4297554672        5.8000145644
  H        10.9954493596        1.9095398218        7.0593475127
  O        10.3708942311        2.3029606378        6.3224206948
  H         6.6976942413        9.6894029956        5.4174801897
  O         7.0609846807       10.4769849409        5.9929607286
  H         4.8914227513       13.1695504237       11.3871639892
  H         6.9629911199       11.4566291924       11.1821517148
  O         5.8280710102       12.7410538101       11.5348425667
  H         3.0326937386        2.6424284704        8.7600395206
  O         3.5331916792        2.7017975404        7.8240788079
  H        14.9576599528       13.6999501627        6.4942657929
  O        13.9981008290       14.0238640047        6.6769205712
  H        11.1962674225        8.5593165725        9.5290297848
  O        11.7601377688        9.2854820561       10.0037426986
  H         8.9558619202        7.3112321307       14.4989340763
  O         9.0606965142        6.3618772844       14.9441107573
  H         8.1261865405        3.1855316147       13.8377485160
  O         8.3133521600        2.2114710315       14.1681019716
  H         8.9896815482       11.7834760116        3.3712979849
  H         8.5949821670       10.9696187238        4.7130367624
  O         9.3143169103       10.9798012112        3.9458417251
  H         8.0847482940        4.1171967726       10.6026310486
  H         8.0564246762        2.4672446090       10.7660938015
  O         7.9757122847        3.3567641352       11.2947668241
  H        10.4031096340        1.5420272940       11.6639351452
  O        10.0606254715        0.7373171957       11.0976868420
  H         8.9703994981       11.2071179836        8.3025105044
  H         9.4628176767       12.6033233406        7.6425550856
  O         9.8513924466       11.7176331337        8.0404550487
  H         2.3963819392       13.9059379830        9.6056425726
  O         3.2175794255       14.1900700965       10.1635258285
  H        10.7510495346        0.3022336691       14.5741059373
  H         9.2329419930       -0.1220177279       14.9359286939
  O        10.0025426002       -0.3537803648       14.2767844909
  H         8.8855192603       13.9799400085        5.5684149085
  O         9.6934976873       14.3330744208        6.1683792784
  H         9.5277954501        3.9329836084       18.8429765073
  O         8.6729134892        4.3846034301       19.2095408839
  H        11.8902354596       -0.6457450575        9.0569364555
  H        12.7461389561       -0.2231449940        7.7241042479
  O        11.9060476886        0.0491553818        8.2860376288
  H        10.8739765609       13.5258242778       11.1858841627
  O        10.9322126690       12.4796298154       11.1817608002
  H         6.5634774798       12.6925578756       15.2920295760
  H         5.9251981052       12.7232408371       12.6053416831
  O         6.1446555563       12.2676589820       14.4321695886
  H         5.1167956005        2.2130499309       12.5762745676
  O         4.3959558090        2.9375885059       12.8440458427
  H         3.5392780322        9.8941843585       13.7971139751
  O         3.3348532844       10.3585554650       14.7089465413
  H         8.2335011837        5.6686840382        1.8101038917
  O         8.8212251936        6.0768862377        2.5649955498
  H         0.4861785462        0.5490352244       11.6272336506
  O         0.0620654295        1.2310576509       12.2816568573
  H         3.1032500275        2.1164543081       11.4525743658
  O         2.6575381770        1.9889749327       10.5105257610
  H         7.1595678324        1.0113348095       12.7660369473
  O         6.4574168551        0.8860838064       12.0086301514
  H         8.2004993721       15.2757365689        9.2293866291
  O         7.8867660927       16.0124692194        8.5870569642
  H         7.1383684390       13.1035016499        6.3513168600
  O         7.2625485148       13.6471946907        5.4636625977
  H         6.0985667461       11.7221063361        8.6891494687
  O         5.4425082993       12.2169081163        8.0296435829
  H         7.7158363641        6.0405151240       16.1770314985
  O         6.9736487523        5.3479251632       16.4673695495
  H         1.6313760001       12.0194540802        7.5279181396
  H         3.0009959273       10.7294510376        5.4980062023
  C         1.1278933088       11.2208042731        6.8236640582
  C         2.2901022252       10.2398686323        6.2980142843
  O         0.0271949964       10.5330887262        7.5754453628
  O         3.1435891915        9.9941478194        7.6251628167
  C         0.6918157190        9.7548022825        8.6841007896
  C         2.1884879998        9.5399435641        8.6973173007
  C         0.0036052762        9.2660993387        9.8551359473
  C         2.5616718309        8.7210747993        9.9098656807
  S         1.0756759542        8.4541539239       11.0454503553
  H         0.5879011426       11.7187733030        5.9076147739
  H         1.9105889246        9.1937422492        5.9149241492
  H         8.6428478734        7.3814829516        5.5835337002
  H         9.1517672043        4.7769819674        4.9958687135
  H         6.1547761399        8.9587408238       13.8862212774
  H        14.2183529637        4.2429590377       14.2505824287
  H        12.4981510663        6.1653310468       13.5283248701
  H         3.8337262795        7.7331691007       14.8617844852
  C         7.9175888178        6.5225479844        5.8603333422
  C         8.7079114469        5.1686984287        5.9963039148
  C         3.8625068974        7.9766186639       10.1600427500
  C        11.3555724067        5.1770682755        9.7187437353
  S         5.0402756200        7.7074647599        8.7510165599
  S        12.5717728187        4.9985625973        8.4246210347
  C         4.4139309798        7.7307468779       11.4600978588
  C        11.9015040040        4.8184110543       11.0163678784
  O         7.1320015736        6.7151600326        7.1166624150
  O         3.6530273822        7.9764874715       12.6833054331
  O        11.1845274826        4.8307961832       12.2769457675
  C        13.8561337545        4.3839624291        9.5290705682
  C         6.3368612903        7.2135165992       10.0831256185
  C        12.1710310849        5.0311195648       13.4914899149
  C         4.4823369073        7.3228401071       13.9804874099
  C        13.3194748204        4.4079328906       10.8899890299
  C         5.8715317108        7.3646650594       11.4372851990
  C        13.3914457325        3.9680368554       13.4640333855
  C         5.9906797654        7.7977715372       13.8953893063
  O         9.9754008336        5.4892131999        6.9109085597
  C         7.9561895614        6.4005129300        8.2184631378
  O         6.7191192461        7.2054327798       12.5885373776
  O        14.1974962310        4.2112504363       12.0215087413
  C         9.4204485648        5.9289963386        8.1048153380
  C         7.6480627578        6.7763866181        9.6855377361
  C        10.1236771996        5.9190977312        9.4304150444
  S         9.1195304062        6.5487553965       10.9003114921
  H         7.2594292755        6.3190316149        4.9241767457
  H         8.1425766985        4.3419662621        6.6031744639
  H        13.1207231556        2.8263144981       13.5412590785
  H         6.6545592004        7.2915460226       14.7292676848
  H        11.4336044790        4.8936116885       14.4188671254
  H         4.4236483529        6.1523087394       13.9727925576
  H        14.9710218957        4.2785187505        9.2484311478
  H        -1.1573612499        9.4199715855        9.9986601611
  O         7.4471006801       10.5402921088       10.9259508460
  O         7.6474159549       10.5195625187        9.4496184746
  H        10.5528628225       12.1117151145       10.2689841952
  H         8.8496178178        5.7278860264       14.1383096598
  H        11.1284253141        9.7102183479       10.7074915436
  H         9.0814986482        9.9968116704       13.7002488797
  H        13.3613250541       13.2455122873        6.3846582844
  H        11.6399916196       11.4919604862        6.5893158124
  H         8.4937392665       16.0237147351        7.7076483795
  H         7.3292693583        4.5049161264       15.9745181809
  H         9.1232200374        2.0787237718       13.5062837925
  H        10.6419481151        0.9248394927       10.2422853373
  H         8.0589567813        4.4784318987       18.3666402059
  H         9.5501099260        6.5654385367        2.0115429621
  H         6.5395600144       -0.0804754101       11.5903305582
  H         4.2300133704        2.7027285059       13.8374641995
  H         3.9959018904        2.9809983475        4.6499575973
  H         3.0622266369        1.8213650217        3.9902917516
  H         2.9800133500        2.4788580861        6.9777310737
  H         5.7179260028        5.1267436509        8.4506350661
  H         0.2389249952        2.1146539522       11.7644393817
  H         2.9298723053        0.9865647316       10.2702595367
  H         6.6317060644       14.4570432471        5.6032054647
  H         3.9700913573       14.3040034692        9.4494425907
  H        10.4841076738       13.6896940717        5.8964128526
  H         5.4710498984       13.1926350190        8.3764892915
  H         6.1703408296       10.9854058176        6.1793772469
  H         5.2550077013       11.8404129951       14.7925920714
  H         2.3103773215       10.4930205022       14.7449126681
     165
 i =     1700, time =      850.000, E =     -5831.4231657848
  H         4.9740396286        3.6335625699        7.9898162988
  O         5.8041683059        4.2894158420        7.9367296904
  H         4.3690451468        6.1100318062        4.3300517847
  H         5.0700104637        5.3036846819        5.5713284908
  O         4.9467033163        5.2679293780        4.5295843885
  H        11.8985943941       11.5133475956        5.0328826754
  O        12.0138041239       12.1679047119        5.8184688606
  H         8.8500398692        9.4663757014       12.3469801869
  O         9.1262253813        9.2321587754       13.3154661421
  H         6.0658300124       15.6932192589        8.2861817527
  H         4.6563493992       16.0845083745        7.3300434759
  O         5.2463560270       15.3396379689        7.7509996959
  H        10.1911334980       -2.6409724103       14.6366845909
  H        10.6149763791       -3.1774598319       13.1752352867
  O        10.2415315392       -3.5250187779       14.0903456300
  O         3.4455763266        2.4261612072        4.9253853634
  H        10.4846002913        1.3365376943        6.0863855984
  H        10.7159154298        2.5055027370        7.1843934402
  O        10.2203176665        2.3391486297        6.2835516743
  H         6.9455231258        9.5931487170        5.2972634502
  O         6.9414317520       10.4659178516        5.8603906907
  H         4.7366913961       12.3720416733       11.2349026820
  H         6.5421809959       10.9373030033       11.4892491330
  O         5.7111791497       12.5390661300       11.5777221244
  H         2.8247473110        2.7971811124        8.8093584681
  O         3.2934381044        2.6487690370        7.8758691967
  H        15.0052787292       13.6601468596        6.5632578800
  O        14.0408064214       13.9901152256        6.4284100757
  H        11.2322806810        8.4399207995        9.6570974727
  O        11.7605017931        9.1189014479       10.2341635348
  H         9.4779233573        7.3248468584       14.8926894696
  O         9.2031245111        6.3221378457       14.8226640062
  H         8.1857229034        2.8197241203       13.3005385859
  O         8.3945653501        2.2704945026       14.1823272037
  H         9.1833154460       12.0377105484        3.3628849271
  H         8.8749494092       11.1824897187        4.6729026728
  O         9.4002782372       11.1121546362        3.7772101800
  H         8.7680763766        3.9408842822       11.0621030259
  H         8.1537304232        2.3943975694       10.8225373368
  O         8.1099754993        3.2313647113       11.4376179937
  H        10.6571168463        1.1637356806       11.8663952392
  O        10.1307174005        0.7937766101       11.0512918006
  H         9.1743458207       11.1019415574        7.8789083789
  H         9.6095948202       12.5881471357        7.6706274656
  O         9.9085551326       11.7457707695        8.2413701146
  H         2.4203641934       13.6406122475        9.8527037956
  O         3.3503334095       14.0047938449       10.1613729631
  H        10.7007481821       -0.0019772646       14.5266219521
  H         9.1670740197       -0.1569776331       14.9898925328
  O         9.8455965586       -0.5511058716       14.3084762962
  H         9.2392350818       14.0115494313        5.5327012275
  O         9.8669043283       14.2224382321        6.3469598763
  H         9.6342494134        4.1596961447       19.0826988096
  O         8.6083014781        4.2480241525       19.2284826475
  H        12.0427620858       -0.9344899695        8.6655823083
  H        12.7631602224        0.3792491631        8.0395372451
  O        11.8372087115        0.0400043375        8.3675642880
  H        10.3215548046       13.3051449661       11.5156420969
  O        10.9550508866       12.5627082417       11.1399295149
  H         6.3987670360       12.7060846095       15.2931475268
  H         5.5800152191       12.6005178597       12.6246709124
  O         6.0944822525       12.2530425990       14.4233546402
  H         5.3336785210        2.6127819772       12.3935285252
  O         4.5149809739        3.0146376394       12.8838722338
  H         3.3044753522        9.6613350850       13.7803739226
  O         3.4633301119       10.4354443571       14.4571070232
  H         8.3648106127        5.4848412176        1.9947470672
  O         8.9830963752        6.1339079647        2.5246640900
  H         0.4105083672        0.3750611624       11.4265954232
  O        -0.0266568722        0.9371053989       12.1800477873
  H         2.9762272349        2.6264282480       11.0644880446
  O         2.5393585154        2.0019198626       10.3392593364
  H         6.7303343799        0.7713751880       13.1565015392
  O         6.3793694450        0.7413897713       12.1664072045
  H         8.1969177897       15.7129966057        9.4714576818
  O         7.7727062925       16.1756906803        8.6441428253
  H         7.0387834144       12.8038517078        6.1419389589
  O         7.0903618176       13.6901789193        5.6116785650
  H         6.0525950379       11.6505682377        8.7672108712
  O         5.5017326436       12.2215041163        8.0882949802
  H         7.7162892229        5.5593862659       15.9562689898
  O         6.8544014166        5.3330092514       16.5354765998
  H         1.6641168910       12.2821544595        7.0819468882
  H         3.2752651182       10.5852495917        5.7140332350
  C         1.2346265037       11.2937819073        6.5883653583
  C         2.3789239540       10.2233028768        6.3777863159
  O         0.1938049267       10.6326985892        7.6079488911
  O         3.1474262717        9.8891560693        7.6890488030
  C         0.7818219184        9.9067917321        8.7184801497
  C         2.2131764202        9.5649432392        8.7270533804
  C        -0.0384449263        9.3677041345        9.7520812523
  C         2.4931125742        8.7241768784        9.8790571635
  S         1.0295289968        8.4096242814       11.0049210639
  H         0.6509942164       11.4987954045        5.5916908173
  H         1.9469789380        9.2368780485        5.9045670758
  H         8.6715907162        7.4163966677        5.7261479106
  H         9.3469784454        4.8610149132        4.9359851482
  H         6.2688371222        8.7433390000       13.9117557857
  H        14.1950744123        4.0294586455       14.1590742817
  H        12.6164682924        6.0694707668       13.2517813399
  H         3.9303456780        7.7482117696       14.8175872293
  C         7.8846922062        6.5467896719        5.8016524026
  C         8.8000958138        5.1598881398        5.9288897320
  C         3.8142138951        8.1103165020       10.1957541277
  C        11.4291704065        5.4237841957        9.7728818842
  S         4.9530170528        7.7616978259        8.7642914691
  S        12.5991247563        5.0792612133        8.3226445291
  C         4.3315116458        7.7497334930       11.4792031276
  C        11.9635759972        4.8702708742       11.0416094290
  O         7.1429947551        6.6644313975        7.2995953902
  O         3.5442472315        7.7996342478       12.7426618796
  O        11.2243812033        4.7696104976       12.3028724324
  C        13.8579271537        4.4498819901        9.5317793492
  C         6.2556724683        7.2249620102       10.0085558831
  C        12.2530065684        4.9606282071       13.4517232031
  C         4.4137444850        7.2682036916       13.8612259336
  C        13.4044478081        4.4166813661       10.9079207243
  C         5.7687905225        7.2896561306       11.4049643717
  C        13.4687946529        3.9138858818       13.2376730343
  C         5.9817069197        7.6068876401       13.8263499136
  O         9.9895528254        5.4777554210        6.9225498263
  C         8.0897471761        6.5896593312        8.2481973653
  O         6.6381123969        7.1124947123       12.5263248418
  O        14.2890393909        4.2380211376       12.0847759396
  C         9.4606643393        5.9929944399        8.1427050987
  C         7.5910191970        6.7894058621        9.6759139358
  C        10.0811781711        5.9472733434        9.4836585162
  S         9.0104256427        6.6211256121       10.8292730908
  H         7.0853620280        6.5975752558        4.9449114651
  H         8.1872311594        4.2781912026        6.4178543750
  H        13.0642007906        2.7998500755       13.2505969884
  H         6.5183491258        6.9906979361       14.6838363319
  H        11.6833821848        4.9609693047       14.4931390662
  H         4.2066907258        6.1126671738       13.9796057444
  H        14.8740883491        3.9801173883        9.2423668569
  H        -1.1967836204        9.4209797022        9.9495460249
  O         7.5270879722       10.4082709286       11.0780326092
  O         7.5639099403       10.4402574469        9.6648736590
  H        10.4836179501       12.2051270609       10.2830580878
  H         9.1655702300        6.1683415739       13.8008575241
  H        11.1757279328        9.2744258564       11.0768933690
  H         9.7222700735       10.0042484542       13.6947978168
  H        13.4610223155       13.1854785614        6.1035434322
  H        11.2724778445       11.9324471174        6.5185756641
  H         8.3972909222       16.1245890458        7.8252777203
  H         6.4632912692        4.5018099050       16.0497260474
  H         8.6235423495        1.3725155679       13.6975332531
  H        10.8645318389        0.8198611486       10.3050310822
  H         8.2828839577        4.7920280564       18.3953313843
  H         9.2086763047        6.8541660127        1.8138273766
  H         6.1687597611       -0.2546516381       11.9398758629
  H         4.6738996530        2.6841858376       13.8551993926
  H         3.9810014799        3.1611357986        4.4170514574
  H         2.8636441306        1.9724100449        4.2003792660
  H         2.7973674983        2.9798323088        7.0230065188
  H         5.8755530094        4.6233255598        8.9194858699
  H         0.3520618823        1.8730920788       11.9189075251
  H         3.0117201935        1.0544425822       10.3634480699
  H         6.4991137182       14.3435216642        6.1726375515
  H         3.9151356292       13.9858219547        9.2614273296
  H        10.8249369652       14.0821040399        5.9637830103
  H         5.9182914208       13.1611134480        8.3216819823
  H         5.9254074885       10.7002168280        5.8316598262
  H         5.2622807040       11.6652092973       14.7229003199
  H         2.6304278729       11.0475117064       14.4052990087
     165
 i =     1750, time =      875.000, E =     -5831.4270139799
  H         4.9599422621        3.6065034918        7.9069822121
  O         5.7486699151        4.2940670161        7.9006899173
  H         4.7284472027        6.2495790336        4.5261795572
  H         5.1836624046        5.0334403991        5.5170648451
  O         4.9408942147        5.2386834186        4.5242268575
  H        11.6063198353       11.7101771299        5.0158669755
  O        12.2036818815       12.0726296684        5.8016504153
  H         8.9573687615        9.5657574339       12.5072968778
  O         9.1832394874        9.1228183443       13.4181444663
  H         5.9864407869       16.1502815061        7.9652777543
  H         4.3313173806       16.0662918551        7.3790033666
  O         5.1979421468       15.5445319168        7.5599072007
  H         9.9389002922       -2.6316031164       14.5629618868
  H        10.6456674886       -3.1238358033       13.2639033646
  O        10.3743652706       -3.5094520455       14.2009045279
  O         3.4209480069        2.7585585589        4.9614851621
  H        10.2506095316        1.5267275756        6.9324930512
  H        10.4973548878        3.1398171724        6.8260454962
  O        10.0633827599        2.3478796217        6.3091323631
  H         6.6444865835        9.7120897326        5.0265124596
  O         6.8924867027       10.4166609144        5.7521410547
  H         4.8697269171       12.7508643711       11.0559015046
  H         7.0136068837       11.2241889045       11.6261417684
  O         5.6102309231       12.2696176151       11.6171085760
  H         2.5669859675        2.4200554932        8.6088605583
  O         3.1402416187        2.6344929134        7.7522532572
  H        15.0072706201       13.9243919103        6.7187901597
  O        14.1159236145       14.0564882597        6.2106181924
  H        11.2941206787        8.2173571551        9.8973421697
  O        11.7055918326        8.9588828202       10.4941771574
  H         9.3824700093        7.3361166069       14.8499034455
  O         9.3991621864        6.3147382029       14.6615609969
  H         8.2540381349        2.5451929387       13.1189011896
  O         8.4419232933        2.2678758950       14.1317901644
  H         9.3184011687       12.0377743832        3.0068787348
  H         8.6225752369       11.2701963304        4.2244861331
  O         9.5183735534       11.2784646612        3.6886872886
  H         9.1870666324        3.5250650884       11.6493629119
  H         8.2869462331        2.3346811654       10.9679263352
  O         8.2085556835        3.1847316268       11.5581085800
  H        10.6183644731        0.9518614271       11.8673130080
  O        10.2338512584        0.8114448508       10.9178736981
  H         9.2496289702       11.1384446847        8.3442856128
  H         9.5187357793       12.5689722103        7.7482026502
  O        10.0040890724       11.8550551159        8.3348135500
  H         2.7699024460       13.0920980616        9.9274594753
  O         3.4897681380       13.8160474216       10.1300989086
  H        10.7257012343       -0.6040135382       14.4686141513
  H         9.3887660221       -0.4987401148       15.3788214260
  O         9.6888077679       -0.6754581770       14.3958835469
  H         9.0767519435       14.1586641500        6.1419751260
  O        10.0392208680       14.1618835185        6.5443473749
  H         9.5051741973        4.5102160883       19.1190745539
  O         8.5404108624        4.1583057274       19.2596738630
  H        12.0092921225       -0.9526616429        8.4937400135
  H        12.6205985442        0.5071882976        8.0893055053
  O        11.7969171943        0.0592270251        8.5347015280
  H        10.2965604738       13.4481296566       10.8578649506
  O        10.9127153836       12.6699558201       11.1438780977
  H         6.0399109253       12.7825906664       15.2522167717
  H         5.3598700078       12.3819231209       12.5998580111
  O         5.9823186280       12.1774815617       14.4070464231
  H         5.3359461846        2.7692636052       12.2233595780
  O         4.6321960074        3.1672561316       12.8895725221
  H         3.2537773085       10.0349655846       13.3373064428
  O         3.5855123871       10.5328863985       14.1906502025
  H         9.0211254212        5.3296374155        1.9103210070
  O         9.0856818746        6.1818237209        2.5032496889
  H         0.3176742598        0.1504328956       11.3230337374
  O        -0.1407430219        0.6954465082       12.0787973072
  H         2.7242109371        2.6427244809       11.1521861437
  O         2.3903181320        2.0363397407       10.3824708920
  H         6.3372189711        0.5973299423       13.3215607461
  O         6.3402817229        0.5384724490       12.3024235410
  H         8.3449877512       15.7097919692        9.3783761261
  O         7.7847903205       16.3364193129        8.7683190589
  H         6.4642306761       12.7795857266        5.8342428022
  O         6.8942250432       13.7221402931        5.7495676308
  H         6.2791913405       11.6880686978        8.6848232850
  O         5.5562221921       12.2106286884        8.1271096975
  H         7.4064638947        4.8949003933       15.8339951702
  O         6.7865286102        5.3039458482       16.5641652113
  H         1.7701827632       12.2954581055        6.8169472504
  H         3.4732808758       10.6195158958        5.8278905679
  C         1.3111794967       11.2367927442        6.5276319981
  C         2.5493021330       10.1649962569        6.3977659162
  O         0.1933579915       10.8880129058        7.5264124285
  O         3.1670407961        9.7819635522        7.7889595807
  C         0.6839469032       10.0732483666        8.6593483199
  C         2.0808538131        9.5130847261        8.7107557691
  C        -0.0965120439        9.5328096563        9.7302116136
  C         2.4278510610        8.7598498999        9.9246977381
  S         0.9039031082        8.4335772293       10.8802818506
  H         0.7823269190       11.3035481034        5.4783133645
  H         2.2296909385        9.1776526652        5.8281116232
  H         8.4468047682        7.4451267477        5.4055538147
  H         9.4744999334        5.3346835228        4.7936585632
  H         6.0089011881        8.6585259700       13.6894165618
  H        14.1644595945        3.6123704850       14.2127778139
  H        12.6660315945        6.0315218149       13.5208567382
  H         3.8432370513        7.3671780967       14.9616567111
  C         7.8927168323        6.4570689908        5.8071548257
  C         8.9002143650        5.2567249917        5.8082005193
  C         3.8106107733        8.2088891147       10.2458167038
  C        11.4889066769        5.4124284847        9.7604201199
  S         4.9492142045        7.8120088142        8.8287161977
  S        12.7039133479        5.1266424619        8.2974245682
  C         4.2779389860        7.7055230607       11.5110960769
  C        12.1077380805        4.9459579624       11.0317460652
  O         7.1966790791        6.7783585609        7.0730783782
  O         3.5509607915        7.7621413785       12.7450783357
  O        11.3249050476        4.8435916922       12.2425086175
  C        13.9871686481        4.4514608790        9.4755218455
  C         6.2057898670        7.1948276717       10.0141812068
  C        12.3220459156        4.9102529867       13.4914068876
  C         4.3839289221        7.0276352210       13.9760862250
  C        13.5976800470        4.5673364313       10.8852000262
  C         5.6890417140        7.2985643608       11.4090054940
  C        13.4537827457        3.8085595596       13.2950598620
  C         5.9418853837        7.4914610009       13.8238322787
  O         9.9637638804        5.4588259616        6.9902272076
  C         8.0375414813        6.6460926223        8.1733093920
  O         6.5093796041        6.9073620928       12.4896574236
  O        14.4341678391        4.1607032358       11.9603144490
  C         9.4343549272        6.1101481948        8.1838514466
  C         7.5662424729        7.0003074369        9.6017293009
  C        10.1305361923        5.9380936302        9.4952678422
  S         8.9375834054        6.6751785988       10.8649744452
  H         7.0461328555        6.1983872431        5.0260849286
  H         8.3061218569        4.2496429200        5.8948336660
  H        12.8761493093        2.8083851184       13.0068052249
  H         6.6422935921        7.1143809357       14.6990596742
  H        11.6146315449        4.6997084844       14.4348465033
  H         4.0893415024        5.9064872635       13.7893594700
  H        15.0665751748        4.2622493283        9.0849713146
  H        -1.1818426994        9.4675887518       10.1186949345
  O         7.5086786407       10.3101096567       11.2410461862
  O         7.4297369096       10.3177812293        9.8130252186
  H        10.5712303947       11.8969584571       10.5453382007
  H         9.1602311155        6.3014047597       13.6509062422
  H        11.2335880962        8.8459850022       11.4157665698
  H         9.1816680871        9.9485668940       14.0639548367
  H        13.5962453984       13.1471180243        6.2005522162
  H        11.6815385269       11.7727818266        6.6590337789
  H         8.3580510249       16.6859372022        7.9913097713
  H         6.1147158047        4.5353540909       16.7739153347
  H         8.9353461129        1.3517216932       14.1531273170
  H        11.0571464574        0.4939528226       10.3435205159
  H         8.0356381680        4.6175638230       18.4671980817
  H         8.9867227427        6.9528416480        1.8197864442
  H         5.5843177301       -0.0713016082       11.9857118354
  H         4.5134884417        2.3873013320       13.5618722470
  H         3.7773348154        3.5589518034        4.3887756837
  H         2.7883302364        2.2223216825        4.3419563181
  H         2.6351057915        3.1520176741        7.0052096512
  H         6.3519875181        4.0814085373        8.7194842326
  H         0.4152727349        1.5756807164       12.0295651413
  H         2.8050103610        1.0854380440       10.4557228142
  H         6.2207398900       14.3710416894        6.2302317614
  H         3.8546281088       14.0764379270        9.1673319404
  H        10.5701009777       13.7682800222        5.7366738710
  H         6.0383894356       13.1219060221        8.0748077571
  H         6.0033642265       10.4770806715        6.3021944210
  H         5.3669493979       11.3857075627       14.6627814928
  H         3.0844096104       11.4355376739       14.2452033083
     165
 i =     1800, time =      900.000, E =     -5831.4223644917
  H         4.7638463243        3.9368521380        8.1882945102
  O         5.6970137371        4.2590948227        7.8419987420
  H         4.5416517141        6.1288543828        4.8229182085
  H         5.1687297395        4.7908672862        5.5336329499
  O         4.9622285416        5.2093589914        4.5907309588
  H        11.5277911924       11.6363898638        5.0728833259
  O        12.2639277790       11.8767242134        5.7810421660
  H         8.5287918814        9.1333121357       12.7737065507
  O         9.1991144884        8.9089783100       13.5347516604
  H         6.0088534292       15.8734613424        7.8377343188
  H         4.4853010803       16.4924413914        7.3516131516
  O         5.0963536591       15.6261574658        7.3950761399
  H         9.5373127366       -3.1155418169       14.2718739380
  H        10.8057992621       -3.4226067269       13.2757396222
  O        10.5461916991       -3.3808328654       14.2897513960
  O         3.3431724960        3.0823380854        4.9578815259
  H        10.6848701843        1.6542694864        6.5288949969
  H        10.4127745417        3.2011189736        6.4419971399
  O         9.8813554541        2.3096229549        6.4936099219
  H         5.9727861971        9.8479976244        5.4298063965
  O         6.8377138159       10.3812898651        5.6336237777
  H         5.2013402587       12.7590375105       10.9832894264
  H         6.6290497938       10.9385299874       11.6048646466
  O         5.5052309578       12.0108204879       11.6284223469
  H         2.3884005949        2.7019938722        8.3943394498
  O         3.0588932730        2.6324981211        7.6123573741
  H        14.8357705662       13.9173699111        6.8558998589
  O        14.2462853901       14.2256368547        6.0606502340
  H        11.4450322014        8.0577413469       10.1521430105
  O        11.6356587629        8.8338314449       10.8079408784
  H         9.3714456600        7.2951006282       14.4420454619
  O         9.5672036140        6.2727607045       14.5153879055
  H         8.1700753451        2.5088384065       13.2508320400
  O         8.4638714495        2.2001903376       14.2249680912
  H         9.4856840015       11.9598744034        2.7514017773
  H         8.6989697908       11.5707642593        4.1038472406
  O         9.6335263751       11.4657990355        3.6517419821
  H         9.2568306935        3.5724758941       11.6977254018
  H         8.4274212633        2.4986070554       10.7805342683
  O         8.3070942537        3.1823638187       11.5577563376
  H        10.5675514867        0.4835212212       11.7080887299
  O        10.3193320750        0.8004003914       10.7503940987
  H         9.2316127515       11.4234417833        8.6585343638
  H         9.7199469427       12.6669482625        7.8369041030
  O        10.1281043143       11.9053138192        8.4145067863
  H         3.4665034666       12.7018508463        9.7852021165
  O         3.6181452720       13.6881612761       10.0723960183
  H        10.3571816719       -1.2497360517       14.1446673175
  H         9.7950031938       -0.7701245733       15.5959987121
  O         9.5715674357       -0.7107029224       14.5837996005
  H         9.0850855467       14.4070718553        6.3030785904
  O        10.0117179640       14.1127417989        6.6777675863
  H         9.3308588232        4.5329665507       18.8470137435
  O         8.4843174816        4.1326687254       19.2954334876
  H        11.2187902592       -0.6307567040        8.4207239235
  H        12.5462733629        0.2552248844        7.9772460289
  O        11.8627482013        0.1235839480        8.7507798135
  H        10.4008754546       13.5450676419       10.7291691214
  O        10.8435445934       12.7340265513       11.2193388281
  H         5.6681954707       12.6586413593       15.2520739340
  H         5.5600243717       12.4387621965       12.5852971501
  O         5.9025610868       12.1023472047       14.4270329693
  H         5.6761341937        3.0777750302       12.5616218590
  O         4.6906305651        3.3164277122       12.8242961223
  H         3.5219914054       10.0027050182       13.1211321061
  O         3.6781917749       10.6198763601       13.9381920043
  H         9.1934713896        5.4425932483        1.7649587662
  O         9.1763531591        6.1958460108        2.4832689852
  H        -0.2803808465       -0.1432477647       11.1787797381
  O        -0.2405573515        0.4891901232       12.0011843331
  H         3.0037491706        2.5777189745       10.9722875630
  O         2.2101071200        2.0299730941       10.5983526837
  H         6.7720400527        0.2139800207       13.3004777489
  O         6.2641632036        0.4108115871       12.4064573486
  H         8.4340354236       15.6911982534        8.9972335294
  O         7.8499394722       16.5387855266        8.9017881142
  H         6.2557565183       12.9132978699        5.5994039231
  O         6.7439583461       13.7921739336        5.8873579171
  H         6.0671232457       11.8256259595        9.0363669892
  O         5.6019576648       12.1738306100        8.1627014531
  H         7.2787459101        4.6019473812       15.9612181071
  O         6.7466823277        5.2330422435       16.5947995578
  H         2.0194075382       12.2292322263        6.9069625774
  H         3.4798719668       10.5209965502        5.6947492011
  C         1.4551743115       11.2576235511        6.5066457636
  C         2.6005857567       10.1169638815        6.3699202210
  O         0.2358499655       10.9999959581        7.5076808688
  O         3.1331036544        9.8393093417        7.7382559045
  C         0.6328201113       10.0554790994        8.5773210337
  C         2.0439794716        9.6183943561        8.7024230095
  C        -0.2162400807        9.7104843693        9.6631888698
  C         2.2872751639        8.7510625485        9.8817044332
  S         0.6786927310        8.5200020034       10.8320223631
  H         0.9650928651       11.4577199981        5.4589131764
  H         2.2315562686        9.0935459202        5.8816182116
  H         8.3908780066        7.6094632764        5.1080732650
  H         9.7690334589        5.1972471005        4.8369028423
  H         6.0140307472        8.5474449963       13.7991390354
  H        14.2101833803        3.7023550906       14.1384454043
  H        12.8997389127        5.7938952700       13.8366098404
  H         3.8367577405        7.0555525936       14.9628124151
  C         8.0034989502        6.5436620558        5.5056331908
  C         9.0639877235        5.3352228247        5.7541877800
  C         3.6630927036        8.1477112762       10.2830808276
  C        11.4586709338        5.3523018757        9.6752137999
  S         4.9320242569        7.9107852223        8.8482804165
  S        12.8092486605        5.1644222832        8.3248829722
  C         4.2797058516        7.7281101463       11.5617292779
  C        12.2137998456        5.0738510015       10.9482723767
  O         7.1784572132        6.9055342326        6.9580328883
  O         3.5633282871        7.6967209590       12.8348413943
  O        11.5316027629        5.0537941296       12.1775314654
  C        14.1860708244        4.6354878693        9.4822310082
  C         6.2635682884        7.2804999555       10.0395891954
  C        12.3957735537        4.8101131284       13.4310453149
  C         4.3569540233        6.9078568866       13.9130063859
  C        13.6617101261        4.5176008878       10.8490414514
  C         5.6520799000        7.1494138634       11.4528784131
  C        13.5223975814        3.6744912877       13.1714221621
  C         5.8313032804        7.3866031280       13.8749484225
  O        10.0397859416        5.5156037585        7.0123633140
  C         8.0617056945        6.7017675162        8.1476417555
  O         6.4572345695        6.6937053250       12.5930763169
  O        14.3752595321        4.0965268410       11.9954552984
  C         9.3660667541        5.9824545370        8.1856010119
  C         7.6154779394        7.0187001170        9.6030616271
  C        10.1050863513        5.9706056025        9.4706480669
  S         8.9810977298        6.6614114892       10.8588778093
  H         7.0958401378        6.1718667869        4.8456959291
  H         8.3376250518        4.4183463730        5.8757996717
  H        13.1179350670        2.5614567897       13.0151517075
  H         6.3291729404        6.8844753556       14.8187532408
  H        11.5769204712        4.4029501852       14.1837029718
  H         4.2085329507        5.7647324963       13.6128969042
  H        15.1177711346        4.1921402343        8.9375006943
  H        -1.3003112278        9.9670769790        9.9304315128
  O         7.4403950381       10.3092044193       11.3591338344
  O         7.3313970838       10.1603252716        9.8734954342
  H        11.1981971822       12.1866814162       10.3998363709
  H         9.1622032120        5.9145522157       13.6278951868
  H        11.1349863048        8.5548134325       11.6753001585
  H         9.8511148973        9.7158396427       13.6063928727
  H        13.6133860619       13.4094185898        5.8650900922
  H        11.9410642998       11.3306529241        6.6053646754
  H         8.4714980595       17.1408461439        8.2619790351
  H         6.0348145409        4.6063264975       17.0021721938
  H         9.0300032357        1.3219330391       14.1940935667
  H        11.2371434620        0.8579985800       10.2477997974
  H         7.7617320946        4.4556758350       18.6208189967
  H         8.8988063684        7.0303453009        1.9375994758
  H         5.7112394942       -0.4508279647       12.2021997775
  H         4.3366113551        2.4391637520       13.2478368185
  H         3.4980283411        4.0207952281        4.5257137867
  H         2.9002118019        2.4781746064        4.2448216034
  H         2.5976849617        2.6792559489        6.6853824579
  H         6.3042487760        3.4283926153        8.0063639178
  H         0.1665667540        1.3577424269       11.5968533979
  H         2.5838750237        1.1214836504       10.2808376658
  H         6.0029611452       14.5363781225        5.8048833201
  H         4.2603887218       14.0098634506        9.3198764466
  H        10.3587854040       13.5418093589        5.8730072534
  H         6.2570988277       12.9050126486        7.7999856226
  H         6.8653326319       10.2705185991        6.6761435391
  H         5.2167056350       11.3116505635       14.4227328927
  H         2.9886047242       11.3903393296       13.8664386893
     165
 i =     1850, time =      925.000, E =     -5831.4270030000
  H         4.6226150047        4.1738666485        7.8071072261
  O         5.6598434569        4.2104911202        7.7389048977
  H         4.6248225183        6.1419372302        5.1746264553
  H         5.5827875330        4.8963650621        5.5712752212
  O         5.0072898831        5.2680610817        4.7657763180
  H        11.7698392951       11.1324773034        4.9979996822
  O        12.2343572100       11.6777704376        5.7422863994
  H         8.6470926093        9.1436013606       12.8492384169
  O         9.2298505659        8.7478782035       13.6182641066
  H         5.8325310480       15.8870971173        7.9102745289
  H         4.2416994136       16.3160237066        7.5604195907
  O         5.0419809776       15.6445612800        7.2873500030
  H         9.8446604986       -3.8673074559       13.9468859655
  H        11.0025516970       -2.9150910308       13.3334191256
  O        10.6865587128       -3.3321988803       14.2513309410
  O         3.1079796218        3.2892507317        4.8567653916
  H        10.1736930420        1.4399272603        6.2340253162
  H        10.5148262460        2.9669089922        6.7338116155
  O         9.7463841566        2.2602173091        6.7365053261
  H         5.9388690392       10.2618990337        6.1681215761
  O         6.7664604450       10.3537980374        5.5331868783
  H         5.0839140095       12.5952283465       11.0424222970
  H         6.6448816106       11.1006150208       11.5828159033
  O         5.3314871502       11.8130148621       11.7052563050
  H         2.0640537752        2.2937144966        7.8769937080
  O         2.9848928111        2.6891923169        7.6109434649
  H        14.6256984985       13.7519965321        6.7498548387
  O        14.3450398156       14.4038972886        5.9866165323
  H        11.6891695569        8.0812488777       10.3836888279
  O        11.6338497219        8.7543599992       11.1754000408
  H         9.5836625418        6.9121173400       13.7436730255
  O         9.7014043143        6.1134212741       14.4101422824
  H         8.6501697911        2.3967713198       13.3971900735
  O         8.4497104957        2.1062705026       14.3877089158
  H         9.5890228607       11.9659335396        2.7056091389
  H         8.7995559710       11.4893872241        4.0085223550
  O         9.7703228187       11.6771973719        3.6849983077
  H         9.2913432081        3.7026037048       11.3086942144
  H         8.2953611939        2.6315210830       10.6336642641
  O         8.3806213980        3.2347539095       11.5012401946
  H        10.4867676377        0.7473305788       11.7399927888
  O        10.3042610461        0.8243921640       10.7139318907
  H         9.5916222034       11.5984501357        9.2313070857
  H         9.7534325721       12.6465287345        8.0351077144
  O        10.2647196207       11.8534471461        8.4833019124
  H         3.5201126587       12.7535455658        9.4230372974
  O         3.8428530643       13.5892483911        9.9404564012
  H         9.6234422892       -1.6517276412       14.4673464747
  H        10.1131698081       -0.5726248150       15.5756390942
  O         9.4651558348       -0.6537666348       14.7716546882
  H         8.9549220840       14.0296382678        6.1787487282
  O         9.8713705671       14.1166484061        6.7004562487
  H         9.1969284278        4.1149970923       18.6176934854
  O         8.4500179940        4.1789947736       19.3376199345
  H        11.2066206272        0.4488354320        8.3030681463
  H        12.6584046886       -0.1674302995        7.9773333222
  O        12.0789575491        0.1388902071        8.7893639907
  H        10.3766028182       13.6411157164       10.9818950428
  O        10.8074624488       12.7532702639       11.3600619781
  H         5.8649769202       12.8386945625       15.1475383692
  H         5.5716234431       12.3019164971       12.6218879020
  O         5.9029118459       12.0644438943       14.4533380485
  H         5.7654097459        3.5575739835       12.6703205907
  O         4.7376474596        3.4524468061       12.7066509260
  H         3.7629612427        9.6684336318       13.3245135237
  O         3.6266744157       10.6269227079       13.7021126330
  H         8.8442549050        5.5775186900        1.7022358594
  O         9.2560680145        6.1815771453        2.4449674359
  H        -1.0707369413       -0.1600199314       11.2987795987
  O        -0.3770271657        0.3156143023       11.9068069582
  H         2.9509501135        2.4637987457       11.1734554130
  O         2.0780383661        2.0294942601       10.7604081967
  H         7.2199799679        0.3848089092       12.7864898311
  O         6.1868895735        0.3166917325       12.5573057967
  H         8.3337815891       15.9942343640        9.5726766992
  O         7.9484692090       16.7703522401        8.9559403520
  H         6.4615847510       13.1814181148        5.2238217313
  O         6.6720396930       13.8413903327        5.9957807551
  H         6.2123256289       11.3121206807        8.6029732727
  O         5.6475383747       12.1207572983        8.2602886085
  H         7.4438514500        4.5546736335       16.1609660478
  O         6.7084912208        5.1057610359       16.6625230453
  H         2.1607441242       12.3499624550        6.9463198350
  H         3.2838443312       10.2596517083        5.5675280304
  C         1.5160910337       11.4803744530        6.4342036683
  C         2.4183326417       10.1546389480        6.3549610623
  O         0.3515961824       11.0010762396        7.3538519809
  O         3.1058946009        9.9010541122        7.7874237077
  C         0.7301913179       10.1660688083        8.5891992475
  C         2.0476952705        9.5246630497        8.7198334034
  C        -0.2746424775        9.7746446808        9.5292578244
  C         2.2444112267        8.6927221692        9.9236750222
  S         0.4701973553        8.6645676483       10.8253680606
  H         1.0083107986       11.8579546695        5.4381847202
  H         1.7917350102        9.1817469829        6.0940386770
  H         8.8808946009        7.6587296979        5.4553660432
  H         9.7137963692        5.3400522950        4.7508164716
  H         6.0008890092        8.2935679185       14.0547063275
  H        14.2135385023        3.3373144179       13.9800465158
  H        13.0926460740        5.6037330066       13.8632152433
  H         3.6251198122        7.1902332766       14.8778730252
  C         8.1606119654        6.6918531098        5.6144102160
  C         9.0935863254        5.3961232991        5.7361791606
  C         3.5845952885        8.0654909848       10.2724300846
  C        11.6137876881        5.4367688532        9.6303941780
  S         4.9166051097        8.0165569086        8.9327787764
  S        12.8928186792        5.2347007999        8.2405790955
  C         4.2011676412        7.5719813812       11.5036309843
  C        12.2051125115        5.0053764823       10.9753609540
  O         7.3921477065        6.9588897020        6.9076178576
  O         3.4703496322        7.6823313727       12.7787032535
  O        11.5612086786        5.2821386431       12.2002709712
  C        14.1621123708        4.7226058634        9.4859509144
  C         6.2469017464        7.3080642827       10.0813132033
  C        12.4102886732        4.7462163736       13.4957401975
  C         4.2061550638        6.8041312432       13.9217174716
  C        13.6558208729        4.5673484447       10.8512388387
  C         5.6385946331        7.1669358224       11.4909576415
  C        13.5239915909        3.5466427025       13.0345507251
  C         5.8536890690        7.1262288097       13.9434993113
  O        10.0857504971        5.6241414655        6.8615359844
  C         8.1133459587        6.6550770644        8.1861826931
  O         6.4298365109        6.6570492958       12.5657645870
  O        14.4780141105        4.0534204172       11.9229888147
  C         9.4587769584        6.0262647691        8.0848493697
  C         7.5415932242        6.8985718678        9.5106374508
  C        10.1335841708        5.8311185008        9.3956560145
  S         9.0534607136        6.5719812195       10.7503887349
  H         7.3206008033        6.7282436784        4.7892530085
  H         8.4663238626        4.3965303011        5.8744136268
  H        13.0554387503        2.5123736767       12.6672504745
  H         6.4799249953        6.5055112027       14.7229752998
  H        11.5725632300        4.4116390603       14.2518346030
  H         3.9377285120        5.6469135351       13.7071401362
  H        15.3038139396        4.5761364205        9.2590429572
  H        -1.3842366752       10.0080667904        9.4751799539
  O         7.3766863846       10.2398466073       11.3551746815
  O         7.3150046723       10.0292907755        9.9410657528
  H        11.2144037519       12.3733265742       10.4820065957
  H         9.3494921233        5.2956783161       13.8877239489
  H        10.7126096888        8.4992339505       11.5862597267
  H        10.1040467651        9.3094281371       13.6431581928
  H        13.6834665808       13.8209192206        5.4421332069
  H        11.8436545700       11.2116633284        6.5891614659
  H         8.7389060382       16.8571246043        8.2313164821
  H         5.8454145403        4.5921452113       16.3713440953
  H         8.8741619166        1.2123252695       14.6784454379
  H        11.2659186612        0.9289146159       10.3140408360
  H         7.6676266403        4.6166844355       18.7974422689
  H         9.0212913159        7.1458710029        2.1487912954
  H         5.9849568806       -0.6933819897       12.4639241930
  H         4.6126384872        2.4714602629       13.0324885941
  H         3.8871195853        3.9861740509        4.7150999319
  H         3.0523317189        2.6696667151        4.0367371562
  H         2.8738016067        2.8783429764        6.5729663112
  H         5.9058130757        3.2143185944        7.5553941900
  H         0.2882181140        0.7789057994       11.2603761168
  H         2.3883712760        1.0216141877       10.6943742322
  H         5.7416510053       14.3108213521        6.1768307706
  H         4.2457462953       14.1897921683        9.2028334855
  H        10.5030260340       13.5591385029        6.0772822633
  H         6.2119921997       12.6404372576        7.5168176943
  H         7.5212005352       10.5665246651        6.2362431085
  H         4.9738860600       11.5725444768       14.4213322146
  H         2.8562266367       11.0195731957       13.1364623601
     165
 i =     1900, time =      950.000, E =     -5831.4137221928
  H         4.6629882839        4.1715097755        7.9266483868
  O         5.6293528742        4.1757301596        7.5503324203
  H         4.5614693465        6.2051911540        5.2047511121
  H         5.5158180479        5.1360106275        5.9993302341
  O         5.1876524981        5.3981213499        5.0247577258
  H        11.4653549407       11.2275963105        5.0278375532
  O        12.1868841186       11.5369246740        5.7244231856
  H         9.1712010852        9.2706492258       12.7613783585
  O         9.2568745251        8.6969432553       13.6289950045
  H         5.5382738578       16.1669952805        8.1049033448
  H         4.0870070231       16.2453010687        7.3608464822
  O         4.9969371206       15.6658314391        7.3304704092
  H        10.0734403144       -4.0313102784       14.0416094682
  H        10.9317382469       -2.9356977796       13.1577025114
  O        10.7898284698       -3.2856660889       14.1443175378
  O         2.8150035422        3.4386955488        4.7234031410
  H         9.6614100140        1.2493003462        6.5450114352
  H        10.6693447469        2.3930687004        7.1462561768
  O         9.6592116057        2.2311789456        6.9467912860
  H         6.3890030437       10.9823878276        6.2839266728
  O         6.7233813565       10.3694618168        5.5011586957
  H         4.7502434341       12.4819475484       11.0991449477
  H         6.3240795166       10.6824537872       11.5882324418
  O         5.2178512771       11.7384695412       11.7068882395
  H         2.0402036081        2.4869800666        8.0818213417
  O         2.9329325406        2.7078660028        7.5757131970
  H        14.6090310936       13.5854334639        6.4010215519
  O        14.3737309626       14.5115886806        5.9935854484
  H        12.0838885832        8.1283387057       10.7528024945
  O        11.6769819144        8.7054679758       11.5189941051
  H         9.2633859176        6.5595996744       13.8591091507
  O         9.7895487716        5.8061267545       14.3623095595
  H         8.6467021152        2.2977904204       13.5522275707
  O         8.4216123084        2.0846819153       14.5200987142
  H        10.0640013137       12.0224146943        2.7445403057
  H         9.1666657668       11.0988919293        3.7137621264
  O         9.8483367111       11.8841462512        3.7534233767
  H         9.0120784265        4.1701053403       11.2838137342
  H         7.8723648847        3.1887634593       10.6365757030
  O         8.4717543635        3.3024719911       11.5049610230
  H         9.9945711319        1.8019644692       11.1946938455
  O        10.2658631406        0.8332380166       10.8555770482
  H         9.7118464212       11.2740883425        9.2155399234
  H        10.1690018596       12.7538176078        8.5695498202
  O        10.3951019702       11.7200324376        8.5554505665
  H         3.8381356019       12.8089552471        9.1061054944
  O         3.9906388931       13.5729930627        9.7956042903
  H         9.4229697123       -1.6285275775       14.8819968666
  H        10.2905995625       -0.3835395543       15.4274967912
  O         9.3709868648       -0.5858518358       14.9943459804
  H         8.7831595342       13.8373936640        6.2657241328
  O         9.7164994835       14.1382591324        6.6300711567
  H         9.0745099536        3.7742099009       18.7941712797
  O         8.4034097431        4.2782563665       19.4005188223
  H        11.7668223328        0.6277365099        7.9526355233
  H        13.2772181776        0.1314116575        8.2102238459
  O        12.3345354509        0.1246529285        8.6554253929
  H        10.7009996629       13.8032853006       11.4631567948
  O        10.7693401856       12.7730171888       11.5100515281
  H         6.2880207914       12.9610737538       14.8674243103
  H         4.7711210100       11.8754090472       12.6533955831
  O         5.9159481102       12.0730182985       14.4751031644
  H         5.4108646459        4.0584328790       11.9298855910
  O         4.8111312925        3.5470457736       12.6151234537
  H         3.6012213100        9.5216211484       13.5876142542
  O         3.4252352105       10.5474833468       13.5346327022
  H         9.0388802530        5.6753570695        1.4969304781
  O         9.2736509069        6.1476045810        2.3989314930
  H        -1.3916567302       -0.0626763964       11.2116425167
  O        -0.5718028305        0.1360838114       11.8177698192
  H         2.4156164380        2.7846948351       11.3462450263
  O         2.0032388608        1.9383703726       10.8737625551
  H         6.7990893366        0.8690348258       13.1595992114
  O         6.1296413622        0.2580183627       12.6728536555
  H         8.2402391272       16.0969014535        9.5721450736
  O         7.9511067081       16.9065549303        9.0022396742
  H         6.3071418694       13.6161449537        5.1084047607
  O         6.6802624364       13.7782455201        6.0662939527
  H         6.3093080862       11.2900689615        8.8477542469
  O         5.7252210966       11.9822292626        8.2914499656
  H         7.5879463784        4.8245868396       16.2056940284
  O         6.6729406319        4.9245582245       16.7017135127
  H         2.0821571201       12.3983770683        7.0995103314
  H         3.3511374499       10.3462583990        5.5964369769
  C         1.5733372397       11.4822134888        6.5462837710
  C         2.4695707260       10.1694725305        6.3498546800
  O         0.3092635761       11.1455478177        7.3428102360
  O         3.0831503317        9.8510978396        7.7217962278
  C         0.6359332197       10.2454422924        8.4426330499
  C         2.0065030382        9.6651715050        8.6966697097
  C        -0.3006345849        9.8161741379        9.4440281478
  C         2.1861984247        8.7265341271        9.9061965727
  S         0.4347078271        8.7774685968       10.8031650001
  H         1.0838083650       11.7901177986        5.5238008368
  H         1.7796014963        9.2920810862        5.9228750390
  H         9.1077275555        7.8548403710        5.7780274867
  H         9.4875730255        5.2319685358        4.6071416679
  H         5.9656488827        7.9751432157       14.2731948074
  H        14.0241201695        2.9274396311       13.7249789848
  H        13.1346665036        5.5827633429       13.7999526264
  H         3.6267634049        7.2180789928       14.8841451191
  C         8.3533380647        6.9297373740        5.6696254657
  C         9.0544824513        5.5113192618        5.6516518251
  C         3.5017922241        8.0344932059       10.3028893563
  C        11.6528288305        5.4387741881        9.6655758537
  S         4.9354976989        8.0907379355        8.9476635975
  S        12.9395934571        5.3284606412        8.2183210178
  C         4.1677569762        7.5109278675       11.5248409707
  C        12.2686105573        5.1257799112       10.9705149654
  O         7.4137672167        7.0319833114        6.9920196400
  O         3.4221691564        7.5627289277       12.8223813922
  O        11.6118926319        5.2587014710       12.2482531660
  C        14.2269532398        4.7133207299        9.3868776202
  C         6.2247141020        7.1804304312       10.0067883396
  C        12.5123172009        4.6937304726       13.4101490822
  C         4.1099392386        6.7559695073       13.9095199005
  C        13.6749754941        4.6330691365       10.7565185110
  C         5.6294180030        7.1737955056       11.4155441207
  C        13.4084297905        3.5483588415       12.9280280964
  C         5.6722699311        6.9010942007       13.8994026436
  O        10.2586473671        5.6547333488        6.7529107032
  C         8.1626218126        6.5633938618        8.1712106325
  O         6.3871639680        6.6926362368       12.4945842793
  O        14.4505560930        4.1020227505       11.8835787239
  C         9.5856125799        6.0704063399        7.9747360312
  C         7.6605559374        6.7181300206        9.5173171513
  C        10.2342368201        5.8883782121        9.3104349849
  S         9.0426317703        6.4156940870       10.6712513615
  H         7.5545891553        7.1315548099        4.8323684799
  H         8.3725680951        4.6289555640        6.0597804287
  H        12.6512124567        2.8152657575       12.3676980534
  H         6.1724770505        6.0457792561       14.5121020590
  H        11.8137489733        4.1751405486       14.1963854061
  H         3.8698643721        5.5821972975       13.8357793858
  H        15.3366785796        4.3855192933        9.1704541572
  H        -1.3302709714       10.2057350830        9.6542112786
  O         7.3405546790       10.1591395730       11.3351195632
  O         7.4194283918        9.9188480854        9.9426502487
  H        11.3262485550       12.5135508799       10.6717049186
  H         9.4555661359        4.9416286928       13.8777136878
  H        10.6608860830        8.6126041936       11.2949047382
  H        10.2825211415        8.5135860034       13.7196799006
  H        13.8015893410       14.2306041773        5.1728783779
  H        11.6788869549       11.3354614820        6.6118794900
  H         8.7738271029       16.9719748773        8.3310599789
  H         6.0700988198        4.2423713654       16.1941006886
  H         8.4989261776        1.0765413160       14.7481605241
  H        11.2942360672        0.8199109176       10.7133147476
  H         7.6584856632        4.5660935820       18.7270281926
  H         9.3987269200        7.1369690911        2.1218106453
  H         6.5189635331       -0.6961692089       12.8118182401
  H         5.3075067878        2.6639022823       12.8248848565
  H         3.6678102283        4.0485402402        4.7533775520
  H         3.0466531041        2.6486373562        4.0987889480
  H         2.5817920591        2.9705575707        6.6051711315
  H         5.9445331900        3.2026282668        7.7083545786
  H        -0.0271227996        0.8727359448       11.3060837437
  H         2.7720737377        1.2560929878       11.1307760234
  H         6.2451562245       14.7184277116        6.2802795134
  H         4.8543243220       14.0455489303        9.4159666613
  H        10.4045664131       13.5219451549        6.1296540625
  H         6.3016316946       12.5544260714        7.6183385052
  H         7.7573378792       10.3908036614        5.5441644962
  H         5.2168476162       11.7059392225       15.1722140434
  H         3.1255961050       10.6253987174       12.5378326963
     165
 i =     1950, time =      975.000, E =     -5831.4066644857
  H         4.7919497417        3.5243073998        7.6868165820
  O         5.6150761829        4.1488561201        7.5203816310
  H         4.8949269314        6.4867050883        5.3196992555
  H         5.2323265092        5.1332437682        6.1774348550
  O         5.3343948773        5.5503219494        5.2204962131
  H        11.2211004682       11.7490044608        5.2696809375
  O        12.1076350685       11.4471645112        5.7400417751
  H         8.9236297236        9.0642239034       12.7739335314
  O         9.3284048412        8.6663380690       13.6526888291
  H         5.6740176676       16.2573778818        8.0963987463
  H         4.2649491972       16.4662445602        7.3350971417
  O         5.0057665206       15.7185201855        7.4810869546
  H        10.4496456987       -4.1633343183       14.4042402021
  H        10.8744949479       -3.2912769491       13.0895283994
  O        10.8127833711       -3.2275506167       14.1259672855
  O         2.5525764642        3.6039638938        4.6403291264
  H         9.7697472463        1.1230522594        6.9033737741
  H        10.6235016848        2.5530975466        7.1260060981
  O         9.6703390559        2.1611842442        7.0605138887
  H         6.5422751853       10.9393526727        6.3525656479
  O         6.7044164689       10.4180269649        5.4595322606
  H         4.5692469524       12.5605251378       11.3066190353
  H         6.6412702109       10.9205604317       11.4886902559
  O         5.1075244442       11.6814350995       11.5620172743
  H         2.3415070849        2.6515088571        8.4008161672
  O         2.8731138874        2.7192242173        7.5210020557
  H        14.0998564575       13.5681180285        6.2179724967
  O        14.4088114561       14.5583997615        6.0369533102
  H        12.5058249128        8.0037316951       11.6129507207
  O        11.7223718572        8.6664707970       11.7928150447
  H         9.0503962784        6.2553881403       14.3419327506
  O         9.7326603241        5.4674389642       14.3833131571
  H         8.4325687986        2.4441571176       13.6150828940
  O         8.3080462355        2.1145305493       14.5921051733
  H        10.6522939292       12.3424217874        3.1574311058
  H         9.4035167527       11.2865554703        3.2834165613
  O         9.8927376798       12.0404841740        3.8008538898
  H         8.2017321445        4.3031022456       11.5250254763
  H         8.2240591359        3.0173351830       10.6289318846
  O         8.5447359076        3.3206687937       11.5924988853
  H         9.6986470953        1.7353207047       10.7865471273
  O        10.2629862512        0.9059292039       11.0273132651
  H         9.7090769712       10.9968712481        8.9148485923
  H        10.2466729630       12.5627606406        8.6543967955
  O        10.5514355958       11.5626393440        8.6290832234
  H         4.4065205266       12.8663417933        9.0135526309
  O         4.0789973310       13.5906081730        9.7046012152
  H         9.6934784922       -1.4079569803       14.6440730098
  H        10.1860482411       -0.0340017469       15.3408108172
  O         9.3336202767       -0.6209626190       15.2481673951
  H         8.5650797269       14.0169826323        6.2758780096
  O         9.5714959302       14.1619553915        6.5658249202
  H         8.9376716016        3.5825452126       19.2790383585
  O         8.3553041796        4.4118787455       19.4847789515
  H        11.9397468895       -0.2010263228        7.8544188959
  H        13.4865513731        0.1896164501        7.9198313443
  O        12.6494810422        0.1470612460        8.5492608970
  H        10.6324945136       13.8366683476       11.8591912330
  O        10.7140515960       12.8348916198       11.5936584521
  H         6.6676609776       12.8198345224       14.8208271735
  H         5.1234657275       11.8245841044       12.6052448867
  O         5.9583109862       12.1125331745       14.5717094606
  H         4.9584201897        4.3104894918       11.6928590369
  O         4.9095427002        3.6407689266       12.4842824854
  H         2.9666568773        9.4329547255       13.7023072862
  O         3.1439452455       10.4145082743       13.4194295331
  H         9.0967351882        5.4625084320        1.5122963706
  O         9.2635046349        6.1230791221        2.3023073612
  H        -1.2163928024       -0.0689573612       10.7527814199
  O        -0.8109985323       -0.0007512880       11.7123688907
  H         1.8195777913        2.6204549204       11.6284804630
  O         1.9483063272        1.8594316664       10.9541362263
  H         6.3397728958        0.6561746757       13.7262534782
  O         6.1067029275        0.2573078769       12.7975045606
  H         8.1995790767       16.0699011618        9.2354076233
  O         7.7315661344       16.9981576509        9.1254076778
  H         6.3733533278       13.4998103064        5.1873869827
  O         6.7808642787       13.7374085313        6.1113186581
  H         6.3113976565       11.2395226100        9.0267486129
  O         5.8877628721       11.7638842995        8.2154001988
  H         7.5503474610        5.0719261377       16.2537972307
  O         6.6765802101        4.7080308338       16.6930166608
  H         2.1277348256       12.3059414742        7.2151904015
  H         3.6043925886       10.5737349016        5.8238922449
  C         1.6121569167       11.5130111437        6.5227082505
  C         2.5901574098       10.2439767245        6.3098620881
  O         0.2713062353       11.2304420008        7.4294813955
  O         3.0720312300        9.7356859829        7.7160319889
  C         0.5708831102       10.2608111566        8.4453322378
  C         1.9728045241        9.6468070333        8.6027192116
  C        -0.3631275546        9.9259213667        9.5169189401
  C         2.2072660868        8.9068050925        9.8662427560
  S         0.5587085600        8.8397145877       10.7705055883
  H         1.1295919037       11.9921093255        5.5756870731
  H         2.1006818252        9.3719028883        5.6681053322
  H         8.9830484775        8.1236105090        5.8397684300
  H         9.6818512604        5.5916078457        4.6304937549
  H         5.8531638032        7.8753260146       14.2585593254
  H        14.1591980425        2.9203476486       13.5305619580
  H        13.2662368066        5.5733527012       13.5806923349
  H         3.5298986808        6.9223683252       14.8342137424
  C         8.3322398432        7.1355951683        5.7053671463
  C         9.1329040659        5.7381846413        5.6499511603
  C         3.5253881458        8.2164029491       10.1649547113
  C        11.6975101198        5.5484575986        9.5925260048
  S         4.9497776442        8.0868853414        8.8490917805
  S        12.9577860787        5.4057197153        8.2423716384
  C         4.1157377697        7.6123585896       11.4681662109
  C        12.3709245789        5.2484809523       10.8564457405
  O         7.4363433898        7.0859157671        6.9501620999
  O         3.3588848340        7.4872644093       12.6976783421
  O        11.6726631032        5.1640586987       12.0978425165
  C        14.2446491860        4.7030362093        9.3541929066
  C         6.1417589235        7.1256460639       10.0045027077
  C        12.5165678178        4.7132245759       13.3727390343
  C         4.0743992746        6.5315519994       13.8616385058
  C        13.7754670212        4.7197685241       10.7382436497
  C         5.5084365570        7.0212973681       11.3490897087
  C        13.3953785990        3.4268851473       12.7872401427
  C         5.6665423234        6.7671572407       13.9067179476
  O        10.2057667993        5.6875156246        6.7402674083
  C         8.1925578488        6.6213530509        8.1046781872
  O         6.3415412852        6.6224183325       12.4961644364
  O        14.4611287373        4.1058285937       11.8489700513
  C         9.5894048622        6.0439724894        7.9927960176
  C         7.5639738852        6.6302167231        9.4259858693
  C        10.3050911165        6.0184886694        9.3115210277
  S         9.0509746064        6.2849047370       10.7375160863
  H         7.5682706102        7.2235314540        4.8180278451
  H         8.4654170627        4.7797219993        5.8161668146
  H        12.7661344123        2.6235303051       12.2053440463
  H         6.1734163581        5.9575682937       14.5839242316
  H        11.7459122400        4.4939125784       14.2244928188
  H         3.8635439719        5.3962598777       13.5966275975
  H        15.1242883172        4.1843590003        8.7771347157
  H        -1.4470331310       10.0730464784        9.6943985887
  O         7.2922981393       10.0435121691       11.3688939412
  O         7.6103743229        9.8983393814        9.9055959855
  H        11.5038431961       12.8238884128       10.9239060934
  H         9.3287686222        4.7651177127       13.7385990101
  H        11.1686128418        8.5897266097       10.9129652006
  H        10.1837575652        8.2062071263       13.2663714063
  H        13.7024062164       14.8471443535        5.3264401799
  H        11.7484484385       11.3632506580        6.7276022625
  H         8.4177066337       17.3003805147        8.3416440616
  H         6.8849083047        3.6945360424       16.6203526947
  H         8.7553227273        1.1981587123       14.7360124118
  H        11.0686903193        0.8247865133       10.3804756748
  H         7.6614852845        4.4806090111       18.7157876966
  H         9.9599979673        6.7888830826        1.9144787105
  H         6.7699888868       -0.5339089472       12.7729332369
  H         5.7547605034        3.0294295392       12.3686026506
  H         3.3722601426        4.2515973335        4.5706360779
  H         2.8804024482        2.7163059618        4.2261555054
  H         2.1760569047        3.0237900125        6.7962063046
  H         6.4238082362        3.5024896789        7.4227918458
  H        -0.1075781156        0.7599750407       11.5778862972
  H         2.8806917140        1.5913724884       11.2993024555
  H         6.1073858326       14.4969452352        6.4288323880
  H         4.8206364371       14.3009248967        9.7735231091
  H        10.1500728627       13.7648139745        5.8040102197
  H         6.2805038124       12.6926297159        8.0643441522
  H         7.6552418817       10.0147943690        5.5122568159
  H         5.3067996672       12.0118265463       15.3523092852
  H         3.1281230925       10.3371815441       12.3821839719
     165
 i =     2000, time =     1000.000, E =     -5831.4391138520
  H         4.8132988021        3.5711881087        7.2170489489
  O         5.6240120991        4.0537648539        7.6635038981
  H         5.4154913728        6.7606018514        5.4381634955
  H         5.5161617727        5.3624824535        6.2185203780
  O         5.3655430212        5.7443831873        5.2511636796
  H        11.1185779800       11.1962525771        5.3922521680
  O        12.0318154307       11.4551382665        5.8133516671
  H         8.4323064188        8.6925911121       13.3179609851
  O         9.3955349625        8.5881178739       13.6824434057
  H         5.6636852096       16.5623063889        7.9600064381
  H         4.1990769155       16.2007253387        7.6081341936
  O         5.1308021985       15.7487760918        7.6553097287
  H        10.6400973213       -4.1804032401       14.5231550443
  H        10.8494408773       -3.1932283464       13.1935519103
  O        10.7750429363       -3.1909179735       14.2415206988
  O         2.3317295535        3.7779066732        4.6135579092
  H        10.0035023334        1.1514955561        6.8455871269
  H        10.5223487289        2.7095313183        7.2736882128
  O         9.6874266856        2.1091156161        7.1313614256
  H         6.2478602799       10.6075265732        6.3935107483
  O         6.6967626866       10.4977271698        5.4549462976
  H         4.9463009686       12.4533113441       10.8805017970
  H         6.3396334377       10.4367217672       11.3994427152
  O         5.0524306722       11.6083914000       11.5200700845
  H         2.1444141187        2.4803438599        8.2664866974
  O         2.8676712231        2.7416927479        7.5499868380
  H        13.7201997991       13.7987827256        5.7529356870
  O        14.3796700859       14.5386398075        6.1038667757
  H        12.3282683352        7.8989412493       12.5057138669
  O        11.8075505703        8.6285449834       11.9791452293
  H         9.6857755457        6.1396022714       14.0458781363
  O         9.5244475435        5.1979761894       14.4828130031
  H         8.0513074664        2.4850332321       13.6112147709
  O         8.1442090355        2.1707309804       14.6183776552
  H        10.7804345591       12.5048944446        3.2542518010
  H         9.3484091827       11.6795987686        3.2068378367
  O         9.9632262287       12.2342108937        3.8245284549
  H         8.1034922493        4.1984473543       11.6348949212
  H         7.8900060707        2.7033140029       11.0818452369
  O         8.5005438683        3.2398186002       11.7262085077
  H        10.4663272357        1.8791069656       11.5511828908
  O        10.3273660668        0.9447971955       11.1190857082
  H        10.0428429929       10.7414935153        9.1068472430
  H        10.2161861400       12.1825493136        8.2076730449
  O        10.6961780699       11.4031928519        8.6753835222
  H         4.7310015543       13.2784383217        8.8841272700
  O         4.1452031848       13.6005118891        9.6827942838
  H         9.7791355173       -1.6189124645       15.0856473321
  H        10.0963273796       -0.3634997049       16.0776838675
  O         9.3835509473       -0.6964181839       15.4021012329
  H         8.4470692976       14.3327914945        6.4724604228
  O         9.4908233098       14.2251116279        6.5329259017
  H         8.5165485336        3.5317879023       19.4758993795
  O         8.3433856198        4.5432367778       19.6110636614
  H        12.6959057139       -0.8185863857        8.7587652609
  H        13.5444814271       -0.0135067062        7.6388360448
  O        12.8786885128        0.1569115638        8.4399549468
  H        10.5391528593       13.8992292687       11.9745572083
  O        10.6463970620       12.9359989430       11.5536747243
  H         6.8507146107       12.5204550160       15.1333854681
  H         5.1325914036       12.1201008902       12.4177064867
  O         6.0325774896       12.1356804062       14.6364308228
  H         4.9193533157        4.2848666044       11.4494084541
  O         5.0141344954        3.6953426165       12.2981870807
  H         2.1787946021        9.5504980365       13.3048126048
  O         2.8704341287       10.3190119592       13.3681176130
  H         8.5521268570        5.7236975958        1.5416866064
  O         9.2827281701        6.0989396477        2.1875456901
  H        -1.0821199926       -0.0832219930       10.5089416477
  O        -1.0346172891       -0.0519481186       11.5492969679
  H         1.3623195925        2.5788693105       11.5248704504
  O         1.8775911667        1.8297660428       10.9954976357
  H         6.4498209156        0.6141592133       13.8607977230
  O         6.0854453468        0.2884305332       12.9142100293
  H         7.6405492421       16.0488920376        9.5245799976
  O         7.4818714092       17.0427399624        9.1845672701
  H         6.7560549139       12.8122719901        5.7465780174
  O         6.8274991731       13.7647568834        6.1663413918
  H         6.4476251965       10.7803663245        8.7011868553
  O         6.0539674816       11.5483112176        8.1205843443
  H         7.5765951088        5.0967935878       16.4435202366
  O         6.7983942946        4.4441715637       16.6897651619
  H         2.1465309441       12.4895246742        7.1878230483
  H         3.5813167513       10.7445472671        5.8243858078
  C         1.6105380354       11.6482227079        6.5597818524
  C         2.5664232696       10.4197038806        6.3062357452
  O         0.3670347245       11.1891533522        7.3131184977
  O         3.0012722913        9.7207900979        7.5942317592
  C         0.6948553568       10.3214292266        8.4985102708
  C         2.0298691330        9.6153050416        8.5570516988
  C        -0.1843556913        9.9126202997        9.5973339035
  C         2.3259933503        8.8964441561        9.8297937864
  S         0.6823717851        8.8564472630       10.8526620138
  H         1.1819419405       12.0588919433        5.5465635642
  H         2.0419729035        9.5962720386        5.6322048606
  H         8.9533886339        8.1915499251        5.8407906916
  H        10.0323696772        6.0214119894        4.6741217580
  H         5.8391359638        7.8725970483       14.1024311968
  H        14.0686481397        3.1430342704       13.7211223102
  H        13.1888665833        5.5722792244       13.5641518805
  H         3.4234124875        6.5731133594       14.6093766532
  C         8.3142345468        7.2256357724        5.6446016377
  C         9.2197298616        5.9383111556        5.5046115051
  C         3.6686951386        8.3058083674       10.1983665351
  C        11.7367762950        5.7458393705        9.5990418433
  S         4.9611668653        8.0329975348        8.7551830651
  S        12.9920905694        5.4801750032        8.1254421564
  C         4.1404314485        7.5314889687       11.4267722508
  C        12.3674599180        5.2163444708       10.8082703583
  O         7.3986032134        7.1530032001        6.9846381197
  O         3.3278226838        7.3909504804       12.5773765670
  O        11.6226345314        5.1793458370       12.0582251769
  C        14.2769103469        4.7140688202        9.3273128327
  C         6.1524563792        7.0662740678        9.9579476582
  C        12.5224539750        4.6648793987       13.2050564373
  C         3.9696310567        6.4248484649       13.5882512727
  C        13.8158420455        4.6717161932       10.7087458192
  C         5.5492677291        7.0621790716       11.2590815646
  C        13.4626564297        3.4331993481       12.7529728536
  C         5.5976051240        6.7544694878       13.8026454235
  O        10.1230196805        5.7910447648        6.8347802571
  C         8.0643152304        6.6666700432        8.1937519761
  O         6.2319119557        6.4504716623       12.4033739249
  O        14.6022324154        4.0073752366       11.7768677423
  C         9.4761687907        6.1911239614        8.0921368457
  C         7.5151230023        6.7256957671        9.5984623877
  C        10.2413666396        5.9553172288        9.3754910576
  S         8.9803670163        6.2901926721       10.7565096147
  H         7.5157089932        7.3240945456        4.7907090831
  H         8.6775812550        4.9108418950        5.3291375034
  H        13.0250233427        2.5026961146       12.1979084239
  H         6.0346752667        5.9769278239       14.5537207997
  H        11.7391289195        4.3016965950       14.0074275705
  H         3.8764868598        5.3350313890       13.1541625256
  H        15.3331882079        4.6057001299        8.8377972704
  H        -1.1522823139       10.3602273601        9.8751977320
  O         7.2853121811        9.9367646351       11.3072309096
  O         7.7847154985        9.9646262183        9.9569556090
  H        11.6269569999       12.9654134658       11.2079446982
  H         9.0299582628        4.6808096800       13.7324096260
  H        11.8932401997        8.2786005054       11.0013246389
  H         9.9418092044        8.7669350281       12.8028574666
  H        14.1131093477       15.3353070648        5.4955772171
  H        11.8891865961       11.2273678487        6.8259470517
  H         8.3887081620       17.0654790657        8.6283644257
  H         7.1191859658        3.6141936357       16.1161410243
  H         8.4441457675        1.1667664194       14.6378038305
  H        10.5671548137        0.9808311859       10.1075311649
  H         7.6814282315        4.7514997446       18.8301783001
  H        10.1245208834        6.0057921384        1.5856593699
  H         6.8673308811       -0.3613853762       12.6622609204
  H         5.8485548915        3.1160937525       12.0859226637
  H         3.1845739460        4.3874904456        4.6973190323
  H         2.6644241121        2.9518440596        4.0757578015
  H         2.2831178879        3.0341447376        6.7393132264
  H         6.5011183910        3.6697031795        7.2514736327
  H        -0.0853363427       -0.4099111767       11.7789380818
  H         2.7286118731        1.8288392290       11.6074636824
  H         5.9238786549       14.2533712405        6.0422815218
  H         4.0104959548       14.5872753706        9.3887499022
  H         9.7801120480       13.7421693368        5.6698909197
  H         6.8430315413       12.0783453490        7.6813760475
  H         7.3049170513        9.6657515999        5.4773211799
  H         5.1855698121       12.3846350115       15.1781222271
  H         3.2960769032       10.3098758822       12.4214313576
     165
 i =     2050, time =     1025.000, E =     -5831.4297552582
  H         4.6850911203        3.6894791796        7.7691781218
  O         5.6767690984        4.0276022939        7.7789309103
  H         5.1887888764        6.9602331512        5.3304514212
  H         5.5919663648        5.6198929875        6.2023563753
  O         5.3339297341        5.9370417026        5.2356565804
  H        11.1847252360       11.2273909735        5.3470422872
  O        12.0100413561       11.4895347194        5.9209770338
  H         8.4913009419        8.6533254357       14.0444450924
  O         9.4558507249        8.4764239238       13.6851375283
  H         5.9594128811       16.2338204506        8.2992708746
  H         4.5076817167       16.4905462899        7.6416024172
  O         5.1860113078       15.7505301415        7.7876998112
  H        10.1887674420       -4.0490652909       14.2846819886
  H        10.5777940774       -2.6326660307       13.5044550157
  O        10.7152156252       -3.1598173967       14.4162477406
  O         2.1797484848        3.9379992322        4.6688723529
  H         9.7794361071        1.1015811832        6.9278648627
  H        10.6459195045        2.4158789133        7.4522258242
  O         9.6822223240        2.1064887105        7.2422981219
  H         6.1791670584       10.5152230128        6.4025642301
  O         6.6358422700       10.5698445305        5.4586863247
  H         4.6028779024       12.2386220911       10.9680832542
  H         6.4493260409       10.6736057995       11.3405592735
  O         5.0559487676       11.4871064113       11.5504765285
  H         2.0908107054        2.5848442689        8.2501597821
  O         2.8469115723        2.7553265485        7.5625605248
  H        13.6693274642       14.0775162136        5.3812945197
  O        14.3358818090       14.4685847624        6.0688806294
  H        11.5915636229        8.1388683423       12.9759797322
  O        11.9774446490        8.5826178669       12.1111988797
  H         9.6450764090        5.7891778918       13.9745187646
  O         9.2749653900        5.0385443826       14.5964682117
  H         8.2178458738        2.3574281023       13.6161518142
  O         7.9202926912        2.1752298680       14.6222310856
  H        10.7865563551       12.5375781127        3.1690413270
  H         9.1351287067       12.4276373837        3.3156888551
  O        10.0206710363       12.4226767684        3.8551457149
  H         8.4616210818        4.0760090454       11.5858438902
  H         8.6164528183        2.4829313084       11.1467924083
  O         8.3384323573        3.1007450586       11.9300647644
  H        10.7757234267        1.6837751873       11.8474276145
  O        10.3812760437        0.9955970353       11.1884433382
  H        10.5437096545       11.0981915440        9.6342048964
  H        10.2915728627       11.9874982918        8.2100890805
  O        10.8361729447       11.2263588300        8.6528618193
  H         4.7598359151       13.7359658468        8.6853110849
  O         4.2298277122       13.5719682846        9.5675618432
  H         9.9536559682       -1.6824012365       15.2446395302
  H         9.5741804851       -0.8509414448       16.5683906651
  O         9.4391142024       -0.8060409150       15.5379717259
  H         8.4953648559       14.2986846558        6.5202279138
  O         9.5417636142       14.2854074644        6.5481486148
  H         8.2166041551        3.6654155688       19.9509089559
  O         8.3030796113        4.6744075101       19.7252349694
  H        12.9386872625       -0.6780991456        9.1285202252
  H        13.3876688697       -0.3009293174        7.5802799663
  O        13.0647913348        0.1244417507        8.4820692474
  H        10.4007335222       14.0690196058       11.3979850725
  O        10.6038551349       13.0484878503       11.5196803210
  H         6.9057192450       12.4771902158       15.2318393670
  H         5.4708158524       12.0607035238       12.3448021858
  O         6.1017756577       12.1281856865       14.6589474565
  H         5.3953793344        3.7391415304       11.0269759016
  O         5.1117649988        3.6630044656       12.0325769950
  H         1.8477652678       10.1357222392       12.6822929459
  O         2.6276298562       10.2687316648       13.3631850621
  H         8.3510273167        5.9506774070        1.6723338719
  O         9.3050462316        6.0640155250        2.0697383451
  H        -0.6562041841        0.4497981550       10.7222387206
  O        -1.2559207453       -0.1212085879       11.3638099981
  H         0.9363677097        2.3593498986       11.0653409617
  O         1.8358830244        1.8005383675       11.0087405168
  H         6.5732194443        0.8586038009       13.7627707675
  O         6.0674564501        0.3582544935       12.9844937444
  H         7.0769907462       16.1495336359        9.7909789409
  O         7.2840732959       17.0011126250        9.2517985870
  H         6.6658303553       12.9288326121        5.5119345848
  O         6.7866094967       13.7005886865        6.2013151021
  H         6.4778699569       10.8197542065        8.8919503662
  O         6.2339129909       11.3171886279        8.0269628420
  H         7.7620120084        4.8140504261       16.2124989236
  O         7.0220357611        4.2080595175       16.6425949412
  H         2.1497463194       12.4894943998        7.4654742745
  H         3.5355742849       10.8707589294        5.5136064497
  C         1.6007902932       11.7964534236        6.6961060523
  C         2.5823047415       10.5715806917        6.1268803859
  O         0.3296819387       11.0582415267        7.3753052505
  O         3.1159286286        9.7310214663        7.4244627828
  C         0.7993815051       10.2786048962        8.5015893302
  C         2.1949750885        9.6835498328        8.5615990990
  C         0.0175687254       10.0718856855        9.6928961179
  C         2.3793694312        8.8283024712        9.7942187759
  S         0.8616891022        8.8656348311       10.9131446279
  H         1.0744445222       12.3677709336        5.8179385786
  H         1.9219460912        9.7901083385        5.5454653090
  H         8.8457594136        8.3361686969        5.9493937790
  H        10.0910593848        6.2642662229        4.7543786976
  H         5.5432184912        7.8455380303       13.7184412945
  H        14.3015607358        3.1368539316       13.6773082079
  H        12.9596465513        5.5664896367       13.6909812416
  H         3.4838426642        6.6517493554       14.5139912510
  C         8.2773490595        7.3329857907        5.7752466956
  C         9.3026350355        6.1375651078        5.5982370035
  C         3.6982950181        8.1567219601       10.0412938093
  C        11.6797222126        5.6457687539        9.5423285890
  S         4.9974243728        7.9589331334        8.7476835488
  S        12.9975025040        5.5673183509        8.0886998089
  C         4.1576100544        7.5553520229       11.3521221873
  C        12.3666099047        5.1718015064       10.7333312150
  O         7.3186449196        7.1557420176        7.0210504786
  O         3.2462871210        7.3554230059       12.3945109149
  O        11.6279249984        5.1561204389       12.0174725043
  C        14.2738319254        4.8834996144        9.2000205352
  C         6.2005891756        7.1693780043        9.9214729004
  C        12.5339548219        4.5702098958       13.2233653542
  C         3.8608465797        6.3161440177       13.4707699384
  C        13.7170885624        4.5998896934       10.5142099077
  C         5.5752468174        7.0292317670       11.2175429148
  C        13.5993460014        3.4791810789       12.7979654057
  C         5.4147758031        6.6743372228       13.6023516412
  O        10.1824771101        5.9491386143        6.8410159020
  C         8.1387039281        6.7791736986        8.0969532465
  O         6.2486520725        6.3182297433       12.3297117432
  O        14.5106190955        4.0217004513       11.6013381209
  C         9.4789817767        6.1764774945        8.0565821990
  C         7.5583002098        6.8968288125        9.5275607829
  C        10.2007326513        5.9968900975        9.3559901845
  S         8.8972484497        6.3667491360       10.8278549023
  H         7.5594107336        7.2774442989        4.8552474673
  H         8.7372319472        5.1258524322        5.3714485636
  H        13.0581116382        2.5931856454       12.2906494161
  H         5.8559138618        6.1106363213       14.5213296504
  H        11.6864117436        4.0928554404       13.8865240357
  H         3.5987048673        5.2402612922       13.0930934594
  H        15.3376238136        4.5378472601        8.8576978801
  H        -1.0551958055       10.2816456590        9.7305316894
  O         7.2554429150        9.8457102557       11.2542865877
  O         7.9294878468       10.0098479947       10.0090549522
  H        11.6317334518       12.9893636495       11.3656056590
  H         8.9916902203        4.2766930110       13.9462528002
  H        12.2476590072        7.7506723477       11.5439306843
  H         9.4512870479        8.9817815329       12.7708705567
  H        14.7124005388       15.3012428425        5.5705834906
  H        11.8924123850       11.0249901788        6.8362261741
  H         8.1082432018       16.6601033367        8.7299696598
  H         7.0013316061        3.4367530163       15.9328325923
  H         8.7289631779        1.6231453965       15.0364840900
  H        10.7844033208        1.1353982978       10.2397378621
  H         7.6610586950        4.7831004540       18.9065640779
  H         9.8091928729        5.4155182556        1.4368520296
  H         6.7873470556       -0.3905438209       12.8566352049
  H         5.4017695688        2.6861574580       12.2468799562
  H         2.8151449566        4.7622162751        4.7327020229
  H         2.4159875309        3.5748980317        3.7255112462
  H         2.3349381256        2.8573164887        6.6625859949
  H         6.3147422875        3.2321397499        7.6344546897
  H        -0.6855797308       -0.9936581668       11.4108789540
  H         2.4077720704        2.5167580742       11.5508514150
  H         5.9660493367       14.3431254363        6.2125377100
  H         3.7699596557       14.5076776297        9.6795154193
  H         9.8608439822       13.7933533247        5.6771027877
  H         7.0010072638       12.0029255016        7.8932369795
  H         7.0790840420        9.6808045173        5.2003517692
  H         5.2926762115       12.7337002989       14.9372929804
  H         3.3373864115       10.7147015348       12.7385556783
     165
 i =     2100, time =     1050.000, E =     -5831.4170595301
  H         4.7385304949        4.0796526226        8.2851607626
  O         5.6847550092        4.1392191750        7.8736565892
  H         4.7556301238        6.8758540826        5.7234689160
  H         5.5385445219        5.4809612223        5.9600085710
  O         5.2088307543        6.1100078314        5.1815749531
  H        11.0900945668       11.5264630795        5.5747760674
  O        12.0425917295       11.5427787119        5.9811186075
  H         8.9835786170        8.4605636712       14.5852696458
  O         9.4680787545        8.4352250066       13.6660429071
  H         5.8721424877       16.2005969928        8.3859350191
  H         4.3528226400       16.3293140367        7.5664971607
  O         5.1648139625       15.6768483638        7.7972760946
  H         9.9890285992       -3.9348796025       14.4238354325
  H        10.8493734657       -2.8617475340       13.5208003344
  O        10.6145682033       -3.1090841851       14.5095411682
  O         2.0660144807        4.1197800199        4.7684347340
  H         9.6224858549        1.1452898323        6.9271622562
  H        10.5978692221        2.1217549191        7.8182025997
  O         9.6454164832        2.0767768742        7.4164264975
  H         7.0665280096       10.7671102315        6.2218417932
  O         6.5088849472       10.6406026537        5.3566896432
  H         5.1163743907       12.0636967061       10.8050023375
  H         6.2422299980       10.2714529485       11.2259872766
  O         5.0529108605       11.4256250022       11.6351005681
  H         2.1331043718        2.3146354496        8.1476401208
  O         2.8521452570        2.7742635995        7.5611901085
  H        13.6330886755       14.1025076495        5.1872800873
  O        14.3404802462       14.3280905035        5.9218683206
  H        11.3337200550        8.7596014294       12.7787083443
  O        12.1920158704        8.5094093368       12.2435505024
  H         8.7152978850        5.7976054418       14.2322899427
  O         9.0908119448        4.9378748592       14.6921749936
  H         8.1455466002        2.4413879501       13.7220908174
  O         7.7254191718        2.0749817870       14.6179075955
  H        10.6347200733       12.6008055063        3.0289606397
  H         9.1042575142       12.9287635643        3.6024608206
  O        10.0542565320       12.6320128158        3.8867464829
  H         8.2331145166        3.9321720177       11.7220645116
  H         9.1542678622        2.5318203886       11.7569033209
  O         8.2364049620        2.9520875039       12.0970180956
  H        10.8375999379        0.9058048067       12.1195011974
  O        10.4385383856        1.1026533150       11.1664533418
  H        11.0158714948       11.1559551896        9.7162255119
  H        10.9376577817       12.0425060580        8.2414799182
  O        10.9232834893       11.0916181143        8.6753340328
  H         4.7840587246       14.1961545614        8.8762798016
  O         4.2644572695       13.4835862062        9.4793654205
  H         9.9180685301       -1.7719467071       15.4050134163
  H         9.0849926790       -1.1146328184       16.6782692900
  O         9.4210593484       -0.8905606414       15.7252668048
  H         8.7720065114       13.8787232530        6.1850164918
  O         9.6264960578       14.3162288136        6.5836240192
  H         7.8651126557        3.9130208573       20.2931696089
  O         8.1815455998        4.7542623427       19.7821808877
  H        12.9085327408       -0.6325615581        9.2036257205
  H        13.3875642967       -0.2377688811        7.6727912615
  O        13.1964644392        0.1738284805        8.6187512579
  H        10.2893451585       14.0853353636       11.2710137509
  O        10.5888224110       13.1194773978       11.5132578303
  H         7.0685351998       12.6962529936       14.6209183332
  H         5.4926361352       11.9540735184       12.4291635207
  O         6.1746960286       12.1476557139       14.6416904526
  H         6.0845221857        3.2910382617       11.2950523691
  O         5.1461274685        3.4859554540       11.6897533807
  H         1.8560832004       10.8051055871       12.7014266093
  O         2.4443246446       10.2997233625       13.3898181838
  H         8.4163991272        6.2925329282        1.6155839232
  O         9.3231171395        6.0265087325        2.0481128129
  H        -0.7441533263        0.3136556415       10.6958604882
  O        -1.4804073654       -0.2246302047       11.2030313367
  H         0.8867724026        2.3545331447       10.9658445601
  O         1.7864338122        1.8432203163       10.9622500631
  H         6.7298717145        0.8699788607       13.7169778011
  O         6.0560243233        0.4545810772       13.0417968614
  H         7.5049868483       16.6982108064       10.3448184498
  O         7.2163643360       16.8377157551        9.3624025177
  H         6.1032731885       13.1664499550        5.5194259603
  O         6.7046529154       13.6156552101        6.2302452467
  H         7.1969148154       10.8464585307        8.5917850935
  O         6.3545853279       11.1472876149        8.0442219542
  H         7.9667970966        4.3393169160       15.9152763267
  O         7.2426197672        4.0676893459       16.6194199350
  H         2.2004156653       12.2943560838        7.6514839681
  H         3.4043388876       11.3473084401        5.8018110116
  C         1.5462447527       11.7544123059        6.8401213441
  C         2.5252286840       10.6897832168        6.2115567937
  O         0.3601943833       11.0513883100        7.4467626653
  O         3.1421788787        9.8038053311        7.3169504426
  C         0.8636096576       10.3275288210        8.5621921418
  C         2.2101766340        9.6121973220        8.4027169914
  C         0.1688001539       10.0529450777        9.7949450534
  C         2.5430548455        8.8386875872        9.5975084168
  S         1.0611333274        8.9079807794       10.8375654093
  H         1.1855045680       12.4971978006        6.0103506220
  H         2.0991817689        9.9808728434        5.3800913005
  H         8.8825549965        8.4632793169        6.0070270540
  H         9.9876109296        6.3032368992        4.6539706707
  H         5.6885727322        7.6665260038       13.9322505929
  H        14.4404167159        3.3799472703       13.5220763173
  H        13.0806800318        5.5842425861       13.5527426798
  H         3.0860568406        6.5430602476       14.2904537980
  C         8.2655819566        7.5183280636        5.8093769138
  C         9.3044298716        6.2718133516        5.6084309395
  C         3.7059490111        8.0344471073        9.9400051967
  C        11.5693097196        5.5013795263        9.4804650979
  S         5.0600049906        7.9476395788        8.6348036246
  S        12.8687453691        5.7055920684        8.0667188179
  C         4.0983870364        7.3836221132       11.2236345685
  C        12.2932126163        5.0305551215       10.6740725931
  O         7.3450940762        7.1104618048        7.0400360023
  O         3.2137817221        7.2523357296       12.2663079363
  O        11.6504451548        5.0017140609       12.0405347029
  C        14.1835028112        4.8996171937        9.1148431864
  C         6.2406545806        7.2409420652        9.9415709601
  C        12.5283015373        4.5700324969       13.2234742466
  C         3.7419170260        6.3418784034       13.3600046123
  C        13.7100157360        4.6992512619       10.4621899742
  C         5.5311242843        6.9240940930       11.1746349760
  C        13.6460788415        3.4949120138       12.6633355126
  C         5.3447851228        6.5753065647       13.6357665668
  O        10.3376469962        6.1294492058        6.8420248683
  C         8.2297518498        6.8181878165        8.1081958350
  O         6.1816506284        6.3352907525       12.3071316995
  O        14.4659598883        4.0362916338       11.5229324024
  C         9.5955705937        6.3365408115        8.0353179364
  C         7.6469847643        6.9202176924        9.5863767534
  C        10.1683793627        6.0639492034        9.3739775119
  S         8.9462530982        6.4394888454       10.7664861988
  H         7.5363520715        7.5132919133        4.9014635641
  H         8.7047091795        5.2520573228        5.5967727576
  H        13.1901356736        2.4663968849       12.3457648015
  H         5.7953469750        5.7644007942       14.3374740989
  H        11.7058083340        4.2758115294       13.9983765199
  H         3.7237321803        5.2682886131       12.9024524233
  H        15.2987316275        4.7580550323        8.7867911328
  H        -0.8078353743       10.4003945393       10.1128347238
  O         7.2534155892        9.7517726035       11.2751222236
  O         8.0856333507       10.0220235569       10.0800258114
  H        11.6149807714       13.1454316007       11.4480103157
  H         8.8675065802        4.2106659216       13.9920532490
  H        12.0685032042        7.4800795469       12.1707057223
  H         8.7056990757        8.2295431014       12.9764432013
  H        14.7165683584       15.2316463768        5.5836294719
  H        12.0655528328       11.0008704887        6.8759170102
  H         8.1358389255       16.9321073825        8.9249824359
  H         7.0208948219        3.0971224458       16.3602608964
  H         8.4922242981        1.5463378759       15.0695846399
  H        11.2404184976        1.0145753055       10.5140281820
  H         8.1627686011        4.4798425999       18.7747837814
  H         9.7347381229        5.5600059023        1.2136939597
  H         6.3699397068       -0.5221395835       13.0637025357
  H         5.0344953238        2.6026641425       12.2532975333
  H         2.8380802476        4.7939385415        4.9624062070
  H         2.0543528918        4.1297524223        3.7357175530
  H         2.2994976383        3.0125526305        6.7044792016
  H         6.3121839602        3.3896964386        8.2166346306
  H        -0.9291190311       -0.9497136350       11.7034477158
  H         2.3969292657        2.6709752022       11.0408818089
  H         6.2254096201       14.4793368174        6.5991754159
  H         3.9663729192       14.1079620922       10.2447439673
  H        10.4338709143       14.0090858384        6.0184510776
  H         6.4815402730       12.1577765384        7.8882531686
  H         6.8937061295        9.8599724930        4.7989120480
  H         5.4662188374       12.8582958933       14.8629169482
  H         3.3543167581       10.7899140557       13.2474579320
     165
 i =     2150, time =     1075.000, E =     -5831.4277882187
  H         4.6893525532        4.1960757554        8.1257799041
  O         5.6947446436        4.3393532028        7.9806113550
  H         4.8483038924        6.7893374176        6.0295576612
  H         5.4863726077        5.4188653584        5.5899242508
  O         4.9858113003        6.2279215101        5.1647038810
  H        11.1093262915       11.4817155843        5.7401085830
  O        12.0977648109       11.6665079631        5.9935307384
  H         9.5828633289        8.2174009778       14.6736891319
  O         9.3864267345        8.3783988965       13.6651476965
  H         5.7942277225       16.0618503349        8.4087196721
  H         4.4964996961       16.3440276052        7.3420240403
  O         5.1067114170       15.5581028204        7.7636041089
  H        10.1205861857       -4.0873709309       14.4352053899
  H        10.4115206985       -2.6922383033       13.5907083522
  O        10.5357452570       -3.1413659336       14.5205884861
  O         2.0101851489        4.3525204631        4.9404483381
  H         9.5138652623        1.0724415980        7.3432812321
  H        10.5176902515        2.1079242706        8.0554522176
  O         9.5593420128        2.0689528089        7.6545651685
  H         6.5032573134       10.4126887352        6.0969366555
  O         6.3465908051       10.7345029539        5.1059759261
  H         5.0126612394       12.0873148501       10.8997202807
  H         6.4250101542       10.2256396152       11.2820989451
  O         5.0840975782       11.3757711066       11.6708208632
  H         2.0283793773        2.2290401060        7.9771106753
  O         2.8560483532        2.7590954412        7.5947957034
  H        13.5925424179       13.6285829906        5.3300435315
  O        14.3415190154       14.2010766943        5.7826812007
  H        11.6946179823        9.1738306357       12.4704618164
  O        12.4062786236        8.4205910885       12.3770939075
  H         8.6685259488        5.9055294790       14.7203159689
  O         8.9857248869        4.9245748926       14.6742284017
  H         7.7910887939        2.1843625592       13.7917973698
  O         7.6128627850        1.8068661283       14.7424804453
  H        10.3240152467       12.4897135162        3.0029877445
  H         9.0758405377       13.0623174767        3.9141292716
  O        10.0931043762       12.8681231700        3.9352485780
  H         8.2110619542        3.9191892374       11.8876654953
  H         9.2533544161        2.5752028596       11.8294583707
  O         8.2824031674        2.8995806380       12.1252615188
  H        11.1061835591        0.5986060481       11.8207090377
  O        10.5740526451        1.2458255961       11.2024711336
  H        10.5651305412       10.8466247322        9.6337248285
  H        10.8935212908       12.0262112341        8.5188032427
  O        11.0291178087       11.0157673406        8.7251880733
  H         4.4010062366       14.3038207109        8.9931530461
  O         4.2999814530       13.3844972584        9.5039588670
  H         9.7490367390       -1.7342485417       15.4714608893
  H         9.0442237492       -1.2414194258       16.8581378069
  O         9.2699571630       -0.8946625776       15.9065917259
  H         8.8359964381       13.9354281122        6.2656625301
  O         9.7484334933       14.2868581932        6.6366646370
  H         7.4593637498        4.2662021377       20.4055531240
  O         8.0624196559        4.7668883236       19.7311115338
  H        12.8734310493       -0.7334548732        8.5437917888
  H        13.7311700299        0.3293435842        7.7072927939
  O        13.2620887029        0.2311593594        8.6358956757
  H         9.7461184890       13.3544298780       11.0821375244
  O        10.6537385314       13.0800988200       11.5320568066
  H         7.1973959161       12.6907871928       14.6495416434
  H         5.5092234996       11.8878855932       12.4526244091
  O         6.2726483696       12.2477428117       14.5126711635
  H         6.1248500912        3.1668114646       11.3012765388
  O         5.0891424824        3.2232373469       11.3797381800
  H         1.9479721147       11.0059730490       12.7362820385
  O         2.3235557640       10.4136750088       13.4986835219
  H         8.5468663989        6.5811842588        1.7154817082
  O         9.3523541896        6.0537988101        2.1036769573
  H        -1.1122948322       -0.2207670522       10.4134785840
  O        -1.6873470143       -0.3841941022       11.2668872925
  H         1.2478837515        2.8353138244       11.0474374231
  O         1.7212221751        1.9374084710       10.8478069883
  H         6.3001474618        0.6588385427       13.9867568339
  O         5.9811512487        0.5089865252       13.0143776295
  H         7.5768519741       16.9490289982       10.4585669176
  O         7.3068420359       16.6919121582        9.4678079006
  H         6.0003038876       12.9691870250        5.7236059111
  O         6.6340915747       13.5730602695        6.2866004471
  H         7.3358460055       11.3416885247        8.7212040961
  O         6.5244276262       11.0291692227        8.1291283893
  H         8.0746434150        3.9812051711       16.0317891275
  O         7.3867067529        3.9897514661       16.8093978934
  H         2.0024025536       12.6073812232        7.6754415393
  H         3.6355186798       11.1892487513        5.7578904945
  C         1.5172468975       11.9705398504        6.8213802859
  C         2.6055922462       10.8629200186        6.1987327876
  O         0.2919127328       11.2074717032        7.5249051524
  O         3.0777338195        9.7619115409        7.2995783465
  C         0.8163383036       10.2553121892        8.4712471101
  C         2.1907995945        9.6120944425        8.3749694227
  C         0.2188007195       10.0461256573        9.7715828846
  C         2.5480107952        8.7623918012        9.5058499416
  S         1.2707251178        8.8700802088       10.8369810019
  H         1.1036674630       12.6089022963        5.9341739129
  H         1.9662723488       10.2727591957        5.4180769634
  H         8.9857057817        8.4540941208        5.9980070530
  H         9.9418506244        6.5620143630        4.5690846304
  H         5.3925070090        7.5655145024       14.0919099349
  H        14.3485393550        3.1975468695       13.5114619724
  H        13.1358446225        5.7365962134       13.2233465455
  H         3.1004930092        6.5461682031       14.2063339440
  C         8.3134753501        7.5378357372        5.8118247410
  C         9.3499938028        6.3439006081        5.5594764535
  C         3.7515345455        7.9855631599        9.7264654978
  C        11.6111536397        5.5638800133        9.5262564793
  S         5.1833447793        7.9589863802        8.5330930770
  S        12.7198645977        5.7737386884        8.0933214379
  C         4.0710066479        7.2224900636       10.9941753255
  C        12.2070310361        4.9396493404       10.7087419630
  O         7.4164656874        7.1865422024        7.0149106837
  O         3.1710506974        7.1918332833       12.1759014507
  O        11.4813427373        4.8294309777       11.9867865922
  C        14.0860317041        5.0195757983        9.1128610260
  C         6.2373691506        7.0953439998        9.8525055248
  C        12.6804676445        4.6294739387       13.0775711486
  C         3.7365271392        6.2020888700       13.3057691209
  C        13.6806274392        4.6050852426       10.4543816436
  C         5.5731146751        6.9012076089       11.1566987991
  C        13.6533557172        3.4623038410       12.6044023170
  C         5.2586188791        6.4596750806       13.6649162431
  O        10.2823821238        6.4294379868        6.7776671230
  C         8.2187226435        6.8895240923        8.1257243290
  O         6.1441650427        6.3633111524       12.3784126289
  O        14.6369788984        4.0850633452       11.4938038950
  C         9.6121628460        6.5725140833        8.0727976157
  C         7.6391811620        6.8340542562        9.5493738414
  C        10.2457073934        6.0936058399        9.3077221132
  S         9.0944412387        6.4328124091       10.7407319674
  H         7.5675657886        7.6149784058        4.9239450038
  H         8.8388656965        5.2707172828        5.4688133790
  H        12.9980239946        2.5579229498       12.2349368274
  H         5.8201575641        5.6651407807       14.2852389415
  H        12.0154671943        4.2779645844       13.9693494631
  H         3.5969499877        5.1146262345       12.9249382624
  H        15.0611053979        4.8435222900        8.5022645975
  H        -0.7453345729       10.3666298431       10.1382439419
  O         7.3040577927        9.6405992003       11.2953151383
  O         8.2608774602        9.9780870588       10.2576973814
  H        11.3746343011       13.7255428208       11.1397452688
  H         8.9460469682        4.7142437918       13.6557132031
  H        11.7783495760        7.5897888801       12.4009070977
  H         8.3671398916        8.5620767672       13.5964096574
  H        14.3819345851       15.0406187970        5.1631748545
  H        12.4683483850       10.9176687379        6.6034589513
  H         8.1359704602       16.9042463544        8.8963215725
  H         6.8117067066        3.1586178126       16.5763857570
  H         8.3612273474        1.0891345415       14.8107149331
  H        11.2657038101        1.4950941617       10.4605661914
  H         7.7706116716        4.4076276424       18.7898296067
  H         9.6944640850        5.6078549252        1.2277795503
  H         5.7732208575       -0.5200025792       13.0421463720
  H         4.9472786063        2.3551027604       11.9366057379
  H         2.9954726526        4.6782184919        4.7776660285
  H         1.6317203330        4.3227734537        3.9709700971
  H         2.4972770352        3.0517323258        6.6535187464
  H         6.2432159973        4.0408396458        8.7931876038
  H        -1.0218649915       -0.1390070250       12.0232962370
  H         2.6943245846        2.2352165508       10.6036435042
  H         6.1366895530       14.4340195443        6.6279593540
  H         3.6098495595       13.6189554843       10.2579310462
  H        10.4784299197       13.8436337842        6.0546123787
  H         6.1334453542       11.9535715274        7.7999560608
  H         7.1766847619       10.3994944038        4.5851942909
  H         5.7413067239       12.7209406888       15.2844546807
  H         3.3355247277       10.4429237956       13.2674714414
     165
 i =     2200, time =     1100.000, E =     -5831.4428623111
  H         4.7439904593        4.0759687886        7.9233108465
  O         5.6611400448        4.5488226586        8.0812831444
  H         4.6970723216        6.7672646760        6.0817424799
  H         5.6029168455        5.6724893334        5.3571532654
  O         4.7521136436        6.2439469256        5.1835062783
  H        11.3398691570       11.4584037455        5.5751926136
  O        12.2025989511       11.8494841858        5.9685317942
  H         9.8073587184        8.2360571643       14.6121715652
  O         9.3034784358        8.3404018536       13.7089538267
  H         5.9438635744       15.8694784670        8.2531536585
  H         4.4156834546       16.3087858978        7.7672353825
  O         5.0655098708       15.5081628049        7.7678921856
  H        10.3527279200       -4.1962579354       14.3780204733
  H        10.7761999362       -2.8486934482       13.5009230776
  O        10.4208717356       -3.1678626011       14.4280730577
  O         2.0425502469        4.5719472858        5.1452955326
  H         9.8546552869        1.3422576903        7.1860672283
  H        10.3245992843        2.5966623302        8.1515625505
  O         9.5079592506        2.0283268703        7.8872059374
  H         6.1868252895       10.5872341358        5.9129084779
  O         6.1626067190       10.8053454169        4.8649163632
  H         4.8724935548       12.0042311552       10.9283493179
  H         6.5945382869       10.3041784764       11.4555928925
  O         5.1739955263       11.3202162971       11.6773248009
  H         2.1342698303        2.6160292427        8.3044124116
  O         2.8665951197        2.7228254048        7.5748926131
  H        13.7298271781       13.3350397221        6.0459543602
  O        14.2763441784       14.1282634602        5.6332353958
  H        12.4543339548        9.3228229439       12.2535949232
  O        12.5537476232        8.3137962723       12.5036507335
  H         8.9133786814        5.9885734000       14.8425039966
  O         8.9517416947        4.9810351121       14.5781156755
  H         8.0534348499        2.0308834612       14.2340883952
  O         7.5673445926        1.5039744624       14.9752199458
  H        10.2307825023       12.4624786458        3.1603240462
  H         9.0955799510       13.3542804098        3.9507424182
  O        10.0901545805       13.0554840551        4.0011922149
  H         8.6488199614        3.7930659866       11.5222361611
  H         9.2150313852        2.3180848815       11.9278249045
  O         8.3935637209        2.9554115800       12.0787755778
  H        11.5106851876        1.0460043764       11.7931325887
  O        10.7179288536        1.4141276584       11.2218215202
  H        10.3575857709       10.3410332784        9.1662184910
  H        10.5906623410       11.7457866718        8.3926704305
  O        11.1206380739       10.9538278223        8.8080005330
  H         4.7020981446       14.0684196061        9.0905921900
  O         4.2395080864       13.2699774701        9.6087544729
  H         9.7047520327       -1.6637455390       15.7430946109
  H         9.2395209994       -0.7562151907       17.0471798830
  O         9.0317206709       -0.9148817733       16.0432632135
  H         8.8220731181       14.0034165442        6.7916106852
  O         9.8494804820       14.2219349796        6.7599699759
  H         7.1192421772        4.5057431175       20.2481930325
  O         7.9420986820        4.7732205122       19.6743900010
  H        12.6854995577       -0.0668961172        7.6834937472
  H        14.1171900683        0.6642085866        8.0852780840
  O        13.2760733464        0.2173280397        8.4922540315
  H        10.1240266226       12.5006755353       10.8088572337
  O        10.6250971480       12.9900318790       11.5777886155
  H         7.3029505466       12.7248098702       14.8149873731
  H         5.3820985518       11.8987849313       12.5334999971
  O         6.3961735112       12.4106669108       14.3766908368
  H         5.8731803896        3.0980486733       10.7423152882
  O         4.9341371174        2.9254661980       11.1556270752
  H         1.6727098086       10.9048628080       12.8840023086
  O         2.2974381971       10.5842614691       13.6506847533
  H         8.6034112349        6.6502989598        1.7379161889
  O         9.3827717176        6.1267131766        2.1783661017
  H        -1.7906344905       -0.1316242119       10.4967164683
  O        -1.8443370151       -0.5139052528       11.4725208660
  H         1.5885728423        3.0789963435       10.8508771429
  O         1.7049123453        2.0425209886       10.6717583143
  H         6.1514024572        0.7043352438       13.8363977467
  O         5.7679084173        0.4883200364       12.8701740614
  H         7.4758205045       16.0587245707       10.3792703056
  O         7.3703808298       16.6071896630        9.5195496204
  H         6.4606252559       12.8542270148        5.5909154835
  O         6.6087535046       13.5398222568        6.3584119331
  H         7.4363398861       10.8933394860        8.8722097381
  O         6.6337277066       10.9551635134        8.1918044046
  H         8.2546713021        3.8718609212       16.4603334398
  O         7.4159898997        3.9219484804       17.0848096803
  H         2.1470366543       12.6324801908        7.6752302372
  H         3.5317889849       11.4986333667        5.9313704627
  C         1.5624352777       12.0007118017        6.8593000726
  C         2.5282389282       10.9532233853        6.1919918631
  O         0.3407242263       11.3568186560        7.5059414708
  O         3.0292784079        9.8603204049        7.1453853253
  C         0.8380288731       10.3664218086        8.5103555202
  C         2.1603441672        9.5841657213        8.2804503512
  C         0.2161615049        9.9443164707        9.8018336352
  C         2.5361184410        8.6621003100        9.4433408319
  S         1.2718772372        8.8443546662       10.8472441015
  H         1.1933969577       12.6872523809        5.9770106059
  H         2.0225014981       10.4912058182        5.2445006018
  H         8.6763889927        8.6972881119        5.7693827909
  H         9.9806378550        6.5241300110        4.4966016934
  H         5.2250425842        7.5658877964       13.9664202006
  H        14.5606699443        3.1954093380       13.3549693112
  H        13.1443060078        5.7516402119       12.9947639960
  H         2.9267013093        6.3358509370       14.0051854129
  C         8.2297445346        7.6161199798        5.6374990272
  C         9.4276247038        6.4730663574        5.5321722974
  C         3.7769400420        7.8807718041        9.6941927643
  C        11.5546095353        5.6338400211        9.5770916262
  S         5.2758908710        7.9325024036        8.5579561883
  S        12.7754519796        5.7570887389        8.1243366216
  C         4.1472732318        7.2971233694       11.0006086502
  C        12.2006784382        4.9513734963       10.6750807642
  O         7.3814429749        7.3238434129        7.0075845680
  O         3.1825934860        7.0618001136       12.0669357313
  O        11.5682514827        4.6555789139       11.9285227847
  C        14.1850855085        5.0218738502        9.1092972518
  C         6.3172599812        6.9598774021        9.8426895314
  C        12.6525731601        4.6316971419       13.0124370713
  C         3.6502224729        6.0713828515       13.1368481477
  C        13.6614837815        4.6497786284       10.4044050370
  C         5.5798882827        6.7732334607       11.0894328342
  C        13.7523246335        3.5119767104       12.5633816107
  C         5.1683195122        6.4518674351       13.5437713431
  O        10.4359407537        6.6501643544        6.7382979862
  C         8.2462048023        6.9811252736        8.0876558077
  O         6.1909534542        6.3830671044       12.2900040160
  O        14.5364760358        4.1147305815       11.3752832344
  C         9.6387088081        6.5847680440        8.0220355099
  C         7.7012010501        6.7533392843        9.5090662591
  C        10.2362340716        6.2448719997        9.2992821183
  S         9.0888790597        6.3867952863       10.7638336617
  H         7.4275584002        7.5147231925        4.7829894193
  H         8.8705605543        5.4276380537        5.6310270032
  H        13.0907133708        2.5868112308       12.1879237784
  H         5.6381732739        5.6407114871       14.2338572976
  H        12.0864098538        4.4097992610       14.0214622216
  H         3.5861198242        4.9774106659       12.7343516499
  H        15.2404586722        5.1246198322        8.6430255858
  H        -0.7232575048       10.2697255205       10.2403855706
  O         7.3912909815        9.5401780480       11.3334782843
  O         8.4305007882        9.9429720624       10.4831101286
  H        11.3534544102       13.5814469038       11.1255322955
  H         9.3545045394        4.9746117668       13.6249612532
  H        11.6013307758        7.9595050027       12.2626813737
  H         8.6309576333        9.1214519665       13.8546778180
  H        13.9173436516       14.0597402847        4.6612421099
  H        12.5128724662       11.2888812556        6.7765424098
  H         8.2772653693       16.6900534851        8.9669449967
  H         6.9432743405        3.0344181899       16.8264425037
  H         8.3040167567        0.8088482269       15.2771103593
  H        11.1688473184        1.9866736177       10.4858308686
  H         7.6822244099        4.4610951898       18.6964565986
  H         9.4021613636        5.2834320378        1.5657133657
  H         5.1257499540       -0.2985704105       13.0323468936
  H         5.1419385804        2.0733828209       11.7247414221
  H         2.5929165057        5.3778591568        4.7742394357
  H         1.3491376572        4.3487910108        4.4110243841
  H         2.4114127300        3.2401004727        6.7755902285
  H         6.2442136503        3.8902702444        8.6376007651
  H        -1.1836381090        0.0894552249       11.9994322818
  H         2.7670891564        1.9078999234       10.6249753798
  H         5.7527597855       14.1451275240        6.4328371956
  H         3.2427554417       13.5160516723        9.4454569211
  H        10.1340535742       13.8953535695        5.8017686179
  H         6.6415965341       11.9861383020        7.9155973188
  H         7.1916221405       10.9803238738        4.7485757877
  H         5.8671095578       12.0356186054       15.1820531761
  H         3.0082148354       10.0344589486       13.1236020015
     165
 i =     2250, time =     1125.000, E =     -5831.4438902115
  H         4.7263976292        4.1892258326        7.7964827867
  O         5.6125676145        4.6347496589        8.1745484283
  H         4.4779373688        6.6884018358        6.1794052081
  H         4.9234409803        5.3272841245        5.4205118581
  O         4.5469675670        6.2801724938        5.2183330233
  H        11.4536500550       12.0065004801        5.4679044151
  O        12.3529118134       12.0028217113        5.9768799049
  H         9.9857140980        8.6603482927       14.4688429192
  O         9.2684027760        8.3134329877       13.8100275279
  H         5.7497089238       16.0283897617        8.4104492141
  H         4.2364264201       16.0662492626        7.7816411408
  O         5.0772043058       15.4710635057        7.8353390223
  H        10.9537579557       -3.9937339975       14.3387776498
  H        10.2609075873       -2.8290218034       13.3000042703
  O        10.3119781995       -3.1750290111       14.3093049945
  O         2.0430572049        4.7700138848        5.4114235189
  H        10.1594778381        1.1929512570        7.8042604065
  H        10.2092506990        2.8351381841        7.7992323115
  O         9.5619832321        2.0434900251        8.0087943632
  H         6.0457095093       10.4944634173        5.6894886687
  O         6.0172342345       10.9107397654        4.7235151986
  H         4.9650915213       11.7978210942       10.8606598105
  H         6.4694071809       10.1176677558       11.1944655153
  O         5.3191578592       11.2219514925       11.6823388690
  H         2.5289497417        2.9276214803        8.5248414850
  O         2.8942040068        2.7211914694        7.5680442556
  H        13.9219008919       13.5687766565        6.3767834795
  O        14.1500676487       14.0427225761        5.4708597045
  H        13.3291880990        8.9317514234       12.3478188921
  O        12.6228761070        8.2140980114       12.5946381976
  H         8.8786267536        6.0592948364       14.1982101431
  O         8.9685247686        5.0700937760       14.5122748022
  H         8.1652901804        1.9925130759       14.7798377893
  O         7.5189821909        1.2707759746       15.2258681622
  H        10.5664255592       12.7985995294        3.2635448857
  H         9.3207768588       13.7965997952        3.5590916490
  O        10.0039168264       13.1826245696        4.0468656124
  H         8.4393721962        3.6257038337       11.2877903802
  H         9.2812067773        2.3535053114       11.8230947001
  O         8.5361064575        3.0113027274       12.1159129358
  H        11.5531059238        0.8001238142       11.2314838851
  O        10.8622357413        1.5712519252       11.2279629844
  H        10.8506454679        9.9142139278        8.6510355189
  H        10.4980907604       11.4446490242        8.2408495972
  O        11.1450603828       10.8997190251        8.8753737848
  H         4.6428539963       13.8506966284        9.0561460738
  O         4.1501493253       13.1843568036        9.7081370952
  H         9.4936382663       -1.5346099904       15.6021609268
  H         9.3793282735       -0.4445702352       16.8447695494
  O         8.8076476667       -0.9930135231       16.1780328834
  H         8.8800030427       14.2406141502        6.8406339260
  O         9.9193606535       14.1828611602        6.9662520742
  H         6.7983196059        4.7666194488       19.7782351010
  O         7.8329509855        4.8214940597       19.7761939119
  H        12.9976533074        0.3831415075        7.3372712603
  H        14.2825477609        0.4340954204        8.3596568942
  O        13.2572728983        0.2591931837        8.3366745476
  H        10.7399932873       11.9305520632       11.1238551381
  O        10.5351997068       12.8154148507       11.6320599408
  H         7.1683106768       13.1165727304       14.7670697510
  H         5.6989745882       11.9032658524       12.4099199240
  O         6.4800472718       12.5351545191       14.2563701926
  H         5.3625303192        2.8312921606       10.1895220654
  O         4.7344305034        2.5990848956       10.9816139456
  H         1.3671624251       10.9778958686       13.4476700282
  O         2.3131192729       10.7461796843       13.7977090292
  H         8.9704012345        6.8143670804        1.5262048805
  O         9.3593641889        6.1769715953        2.2483944723
  H        -1.8505401113       -0.6221249501       10.5773200107
  O        -1.9664161680       -0.5070146573       11.6191647060
  H         1.3024936286        2.9619485246       10.8880635762
  O         1.7732866816        2.1599082478       10.4286114051
  H         6.3822416819        0.6544579335       13.2743316010
  O         5.5212972842        0.4844540028       12.6746294440
  H         7.0620888579       15.8303980946       10.3176093548
  O         7.2881550769       16.4698105991        9.5287758971
  H         6.0393734053       12.8945939043        5.8006769396
  O         6.6489842993       13.4787618756        6.4110575190
  H         7.2087347831       10.3446100566        8.8948514399
  O         6.7480432672       10.9277976663        8.1742578987
  H         7.9064442493        4.3427197132       16.4756219411
  O         7.4243720057        3.8018860856       17.2385530366
  H         2.3331177475       12.5498567776        7.7837509190
  H         3.4893248286       11.4629192707        5.7235518763
  C         1.6110777141       12.0992472471        6.9559329770
  C         2.4860656962       10.9985106055        6.0976799087
  O         0.4082657060       11.3041541398        7.6539202838
  O         3.0064312173        9.8138850258        7.1323428350
  C         0.9147337803       10.3733742975        8.5529367310
  C         2.1788018846        9.6470562513        8.2654986925
  C         0.2053371202       10.0648267891        9.7868881606
  C         2.5387247683        8.6832287828        9.3715127843
  S         1.1597763336        8.7957828289       10.7129719105
  H         1.0625725685       12.9338770062        6.3219204070
  H         1.8889622791       10.4004211235        5.2944458244
  H         8.5013773426        8.7563817426        5.5890819669
  H        10.0833792387        6.8777423103        4.6149408326
  H         5.1446345953        7.5652037366       13.7415371483
  H        14.6615886411        3.5623178651       13.4869496977
  H        13.1107346924        5.6510486847       13.2283850992
  H         2.9068165295        5.7831934026       13.7597918692
  C         8.1978798575        7.5986439101        5.6253403579
  C         9.4390546969        6.6221519141        5.5545960207
  C         3.8187551142        7.9891697513        9.7445382527
  C        11.6758401687        5.6564250999        9.4118291782
  S         5.2392636660        7.9096515493        8.5945764265
  S        12.9460368989        5.7815744205        8.0344240023
  C         4.0915537137        7.2095820470       10.9548532783
  C        12.2839425897        4.9851853559       10.5944367124
  O         7.4641416924        7.4524438341        6.9524343923
  O         3.1358132416        7.0275087752       11.9374561923
  O        11.6029073079        4.6225667210       11.8695789619
  C        14.1999026783        5.0652390901        9.0779752255
  C         6.3048722270        7.0204964829        9.8029231057
  C        12.6327289179        4.5539297701       13.0872513683
  C         3.7196029311        5.9128217803       12.9373313302
  C        13.7424048592        4.6963403619       10.4090907231
  C         5.5540351991        6.8035138134       11.0762711639
  C        13.8520392908        3.5879050965       12.6272632967
  C         5.2200050692        6.4160581784       13.4378395810
  O        10.4578063957        6.8202673702        6.7404155558
  C         8.3071865536        6.9471741674        8.0510727122
  O         6.1713135551        6.2671356950       12.2628595889
  O        14.5713055703        4.0266657881       11.3704638860
  C         9.7634920314        6.7580026807        8.0352272070
  C         7.7086078718        6.8311028597        9.4095271129
  C        10.3055823875        6.2564704636        9.2540240458
  S         8.9655768050        6.3297052124       10.6840099111
  H         7.4415095767        7.3322649903        4.7592743373
  H         9.0560742588        5.4945762204        5.5406961445
  H        13.4682396704        2.4796402392       12.3801467330
  H         5.5040177809        5.7407041882       14.3313577421
  H        12.1389039665        4.1750760504       14.0662900116
  H         3.8427478956        4.9848232915       12.2335852862
  H        15.2409032789        4.8050072535        8.6347525084
  H        -0.7671789772       10.5052911732       10.0182101177
  O         7.4302069242        9.4791969311       11.4405809301
  O         8.6041855937        9.9651981160       10.6775871925
  H        11.4970134210       13.1423036752       11.8680466544
  H         9.0230775931        4.5059041530       13.6162918202
  H        11.7005845924        8.6336781252       12.3449440739
  H         8.7465899473        9.1438561981       13.4490253170
  H        13.6889940962       13.3618543184        4.8397426008
  H        12.2791840822       11.4600104316        6.8654407094
  H         8.3570774826       16.5686746782        9.3104798845
  H         7.3890470696        2.8357074839       16.8364273826
  H         8.1663088246        0.4598468509       15.3525107435
  H        11.3232077275        2.3056374554       10.6662059328
  H         8.0404632276        4.2374893277       18.9246176415
  H         9.2626311700        5.2683051900        1.7499186478
  H         4.9641548973       -0.1388523805       13.2969534946
  H         5.3114664155        2.1379647590       11.7249648338
  H         2.8651712640        5.3570771532        5.1188604010
  H         1.4170339380        4.7551194084        4.5907767412
  H         2.4924637933        3.3832889198        6.8684594801
  H         6.3605834932        3.9813898668        7.8164915116
  H        -0.9897082288       -0.5216030788       11.9751562018
  H         2.7457844170        2.0268076408       10.8005543127
  H         6.1186100499       14.3518379550        6.6395353279
  H         3.2186599335       13.0647019427        9.2908832838
  H        10.1621577838       13.7477773351        6.0613805202
  H         7.2156108300       11.8251195089        8.3290382470
  H         7.0440653618       10.8175557231        4.5702173606
  H         6.3251696310       11.7643154430       14.9393356832
  H         2.7351335336       10.1534841892       13.0547050570
     165
 i =     2300, time =     1150.000, E =     -5831.4273979768
  H         4.7519814712        3.8688933000        8.1000641044
  O         5.5375626277        4.5941249711        8.1804564475
  H         4.5534936244        6.8784927638        6.1260816190
  H         5.0614686537        5.5068833021        5.4359349003
  O         4.3746090077        6.2669664597        5.3065097938
  H        11.4194458244       12.3944813340        5.8688362129
  O        12.3891857963       12.0227734181        6.0034591730
  H         9.5497860131        9.1046475607       14.4701314134
  O         9.2800609298        8.2833368018       13.8938234574
  H         5.8122551775       15.8695254166        8.4631998592
  H         4.5475145686       16.2340293115        7.4433927539
  O         5.0399712505       15.4199658966        7.9294668043
  H        11.1300734284       -2.8001339077       14.1601264794
  H         9.8879051378       -3.1489339123       13.2566912881
  O        10.1688597501       -3.1841563201       14.2802142027
  O         1.9871356499        4.9423732459        5.7252115289
  H        10.1035472635        1.1309017934        7.8743946231
  H        10.4027905786        2.7780042109        7.8173364435
  O         9.6815220729        2.0799931399        8.0844133163
  H         6.2335422090       10.5697166215        5.5591071059
  O         5.8572619973       10.9886402430        4.6939985763
  H         5.1841526768       11.6447025414       10.7836388135
  H         6.7393850713       10.1824267051       11.5960942112
  O         5.5042576355       11.1179728991       11.6369760805
  H         2.3509375863        2.4265865013        8.3567043085
  O         2.9964390661        2.7903141707        7.5956117747
  H        13.8721118098       13.8451938376        6.3367450029
  O        14.1109766875       14.0337208928        5.3425557649
  H        13.6265404439        8.3251786609       12.3833450257
  O        12.6591923738        8.1144375637       12.6921338534
  H         9.0393238442        5.8901867976       13.7092184393
  O         8.9601563917        5.1391904215       14.4187742391
  H         7.9290770142        1.5233778651       14.5335606771
  O         7.4320242619        1.1763156755       15.3773505838
  H        10.8218991330       13.4611418564        3.5232249888
  H         9.4330343318       14.1610676970        3.8520457959
  O         9.9280793018       13.2643358611        4.0184024339
  H         7.9715122177        3.1176959787       11.4320815581
  H         9.4770546312        2.6742323973       11.7935929955
  O         8.6207951301        3.0697714804       12.2478731209
  H        11.3630044389        0.7943354810       10.9599863284
  O        11.0169422874        1.7342445080       11.2317629201
  H        10.9188620039        9.8777910113        8.6564721429
  H        10.1842554261       11.1776202781        8.9457143613
  O        11.1820521576       10.8591942076        8.8848538232
  H         4.1546519501       13.9058720902        9.1715528210
  O         4.1198562353       13.0949115396        9.8328583133
  H         9.1963633536       -1.9020128389       15.7034491780
  H         9.3639499925       -0.8870340533       17.0291257419
  O         8.7132365318       -1.1686221297       16.2768040452
  H         9.0121682616       13.9550882054        6.7711506831
  O         9.9314380766       14.1272860534        7.2350200203
  H         6.8497038025        5.3205892138       19.7602580859
  O         7.7573359355        4.8876841657       20.0100523791
  H        13.1250317356        0.5296885227        7.2297801092
  H        14.1828898471        0.7985638406        8.4100188764
  O        13.2876685129        0.3030034931        8.2321736562
  H        10.8946619275       11.9672027742       10.9003086714
  O        10.4820187100       12.5491323726       11.6643841010
  H         6.9726629909       13.4355310244       14.6076782098
  H         5.7734125953       11.8186358215       12.3485748691
  O         6.5325387410       12.6361530723       14.1200255265
  H         5.2156895990        2.6872642370       10.1354985703
  O         4.4500071043        2.4145947319       10.7966712252
  H         1.2968789507       10.8994338631       13.9842430783
  O         2.3302646310       10.8923897315       13.9437513900
  H         9.4550142385        6.8218172729        1.4700583509
  O         9.3039132597        6.2236921409        2.3022386315
  H        -1.8931926696       -0.9989758180       10.7127484519
  O        -1.9989057570       -0.5320243972       11.6353589935
  H         1.0992154004        2.5970353174       10.7518827204
  O         1.8611401229        2.2757885469       10.1531643188
  H         5.9955394969        0.8878415985       13.3122868985
  O         5.4388454100        0.4503018054       12.5499010952
  H         7.1924446838       16.0518143302       10.6056261699
  O         7.1010601329       16.3029041597        9.5739569900
  H         6.2762729387       12.8745255685        5.7965035601
  O         6.7692688191       13.4724759122        6.4914409272
  H         7.3811695883       10.4579534827        8.9075503185
  O         6.8757825011       10.8561823673        8.0918380909
  H         7.4591830169        4.3998749232       16.5263284680
  O         7.4648739639        3.6495912275       17.2376519878
  H         2.3208082667       12.6406587905        7.7912390193
  H         3.3012598228       11.3615246884        5.5239227458
  C         1.6851968076       12.0817511835        6.9491490144
  C         2.4419222224       10.9186402370        6.1824994099
  O         0.4075282497       11.4922005510        7.6098808238
  O         3.0092059880        9.8082273625        7.0949919310
  C         0.9210182879       10.4477396635        8.4769655568
  C         2.2108005052        9.7008234815        8.2830721856
  C         0.2666527278       10.1412751215        9.7811916241
  C         2.4982551787        8.7708745765        9.4864162830
  S         1.0243848448        8.6768886463       10.6107060369
  H         1.2608571318       12.8553721355        6.1628185342
  H         1.6247856097       10.3264002295        5.5851466352
  H         8.5177804198        8.8068731002        5.5062616196
  H        10.2958138935        6.9003813517        4.5853041138
  H         5.0117693763        7.4319352480       13.6618000664
  H        14.6417036422        3.7590217342       13.6747168627
  H        12.9285153488        5.5664451146       13.4717105562
  H         3.0353449670        5.5416008879       13.7563978966
  C         8.3014092580        7.6354748368        5.5713256412
  C         9.5843702519        6.6782819222        5.4774021968
  C         3.7621515449        8.0078174888        9.7370526856
  C        11.7632785147        5.6710004472        9.4294140213
  S         5.1378601766        8.0039799296        8.4811546038
  S        13.0819658382        5.8458320519        7.9278593231
  C         4.1039762614        7.2524998818       10.9698126063
  C        12.4119908532        5.0444652824       10.5918249763
  O         7.4596691144        7.4995934116        6.9563525864
  O         3.1428134479        6.8498740109       11.9710454969
  O        11.6355488374        4.7335521153       11.7421988644
  C        14.4001332784        5.0005851986        9.0458227146
  C         6.2676109978        7.1680056325        9.7458593517
  C        12.5685318736        4.5501769357       12.9979359946
  C         3.7546317344        5.7537778911       12.8614467262
  C        13.8610402865        4.6200970336       10.3612487487
  C         5.5428788784        6.8279311756       11.0191429264
  C        13.8858681682        3.5685243238       12.7857798954
  C         5.1659468317        6.2933377128       13.3803861268
  O        10.4890601876        7.0255630259        6.7365700810
  C         8.2951555825        7.1594341756        8.1230700897
  O         6.1423791984        6.1683381695       12.1269641271
  O        14.7276113884        4.0023124549       11.4403954155
  C         9.7482692577        6.8404411722        7.9973515974
  C         7.6739263237        6.8641181418        9.4005469421
  C        10.2998880325        6.2392448462        9.2199140662
  S         8.9828396443        6.2138013408       10.5346515975
  H         7.4398257795        7.3608264948        4.8172017031
  H         9.3225873582        5.5365954500        5.6162070793
  H        13.6371995531        2.4083540908       12.6539538091
  H         5.4781040513        5.6578790058       14.2834443137
  H        11.9443673846        3.9292457501       13.7356901368
  H         3.8799526571        4.8099894109       12.1606410301
  H        15.5127997059        4.7629019263        8.8210018317
  H        -0.7450196691       10.4702397762       10.0598060273
  O         7.5147323298        9.4542901891       11.5588115801
  O         8.6887089888        9.9929854598       10.8609063244
  H        11.3734217995       13.0462625980       11.9315175947
  H         8.4343056508        4.3909948341       13.9266449582
  H        12.0995081627        8.9346932254       12.3962450795
  H         8.9541279856        8.6359462899       12.9826621606
  H        13.7388820342       13.1381996331        4.9513541815
  H        12.3679820314       11.5281866238        6.9175576887
  H         8.0130995943       16.6416089897        9.1183135941
  H         7.6053865413        2.7969207192       16.6435021702
  H         7.9947105248        0.2987678907       15.5468036098
  H        11.6975643797        2.3483776535       10.7365460392
  H         8.0635897638        4.4649759809       19.1053973758
  H         8.7076964496        5.4698838150        1.8940957637
  H         4.6856572357       -0.1012188245       13.0208979902
  H         4.6432493588        1.4513038429       11.1921736152
  H         2.7172111268        5.6839011468        5.6306865338
  H         1.4791999171        4.8909241377        4.8276031429
  H         2.4958410947        3.2737128623        6.8275574668
  H         6.1997459386        4.1760434489        7.4973042752
  H        -1.2651232766       -0.9219991353       12.2564537595
  H         2.8400620101        2.5216598007       10.4545557675
  H         6.0438217182       14.0791882311        6.9465670896
  H         3.1252166806       12.7845628409        9.9033722523
  H        10.5141330500       14.3829705841        6.4094033909
  H         7.1798840531       11.8571550961        8.0977995960
  H         6.7468680752       10.9874312971        4.1687324478
  H         6.6362640442       11.8719588404       14.8093795200
  H         2.5902224419       10.8419759704       12.9446753993
     165
 i =     2350, time =     1175.000, E =     -5831.4437193028
  H         4.5745239791        3.9125960471        7.8641073462
  O         5.4261210509        4.4797909313        8.1743301837
  H         4.5718603618        7.0488919882        6.1063683945
  H         4.9895367332        5.5552510699        5.6240431353
  O         4.3271315259        6.3274190946        5.4021154464
  H        11.3011241545       12.2580274604        6.2001869369
  O        12.2682985254       11.9269511736        6.0807759988
  H         9.1651517979        9.2535206347       14.2006061491
  O         9.3126289099        8.2663130934       13.9502594616
  H         5.6841608456       15.5505755754        8.6409702317
  H         4.3310169989       16.1474534955        7.9123194794
  O         4.9221338124       15.2753891477        7.9471873378
  H        10.7009818473       -2.4109294331       14.4522130692
  H         9.7689827471       -3.0857917072       13.3903360897
  O        10.0058065627       -3.1875019193       14.4123272554
  O         1.7928572925        5.0604588150        6.0890428539
  H         9.8495358532        1.1173967137        7.8838668530
  H        10.7119893464        2.4077175513        8.3198942079
  O         9.7350065134        2.1225103175        8.1552198464
  H         6.4544904370       10.5801248373        5.3297752051
  O         5.7225432429       11.0762406633        4.7592006649
  H         5.5465848530       11.6981083507       10.7365535481
  H         6.7314012706       10.1693396928       11.6155632719
  O         5.6232828126       11.1174924103       11.5858554204
  H         2.4377145289        2.7822269861        8.3516657783
  O         3.1743579062        2.8456617998        7.5539008912
  H        14.0697264495       13.8316754812        6.2267746564
  O        14.1753070032       14.1161898421        5.2301750518
  H        13.6078292828        8.0734005188       12.2370596554
  O        12.7325094092        7.9792758267       12.7898102220
  H         9.1921412061        6.1632825940       14.4006481130
  O         8.8765403058        5.1622652176       14.3565571423
  H         7.9492162535        1.3132066427       14.5588618222
  O         7.3200179869        1.1409759443       15.3558523826
  H        10.7383351781       13.8938655545        3.6604752288
  H         9.2575132891       14.1865779546        4.1716266012
  O         9.9085831974       13.3850963584        4.0296556879
  H         7.8688229766        3.1066620987       11.6736137721
  H         9.4263609651        2.8135245107       11.7709738737
  O         8.6000596730        3.0227443383       12.4097585370
  H        11.0231656058        0.9768953767       10.9389387672
  O        11.1933638531        1.9489445677       11.2690715326
  H        11.0906897680        9.8453080194        9.2708868149
  H        10.1756732340       10.9828171414        8.7290849951
  O        11.1795706096       10.8097164888        8.8923480518
  H         4.1388829981       13.9022346409        9.4234624609
  O         4.0698963064       13.0076314296        9.9765437550
  H         8.9979700532       -2.1273675269       15.6201827243
  H         9.1003143440       -1.7988745570       17.2430995891
  O         8.6825819360       -1.4443478083       16.3639415419
  H         8.9751176650       13.8522790376        7.1355796299
  O         9.9414437393       14.0963959181        7.4789909746
  H         6.8805328209        5.5658277243       19.9589040660
  O         7.6898149905        4.9870280957       20.2330349608
  H        13.0544921106        0.7705285172        7.2407286530
  H        13.9133730298        1.1771621800        8.5489726140
  O        13.3559855754        0.3868539821        8.1598942405
  H        10.8417277991       11.6986095547       10.8076831148
  O        10.4932124294       12.3214550854       11.5840517850
  H         6.3764258982       13.7227619618       14.1416518832
  H         5.8546544660       11.7449600431       12.3833965068
  O         6.5735383327       12.7042827054       13.9594040928
  H         5.0984519811        2.5678752161       10.0688874745
  O         4.2596686362        2.3762677164       10.6370071601
  H         1.5114207097       10.4826173419       14.2477009238
  O         2.3535361165       11.0631614140       14.0727289667
  H         9.9710707594        6.5638233493        1.7120726177
  O         9.2161589992        6.2861260115        2.3697233241
  H        -1.4538763960       -0.6558502085       10.7294670713
  O        -2.0197110532       -0.6675002589       11.5956688607
  H         1.1978609638        3.0830100451       10.2641885213
  O         1.7571418274        2.3031756751        9.8342767899
  H         5.1557824429        0.8810450780       13.3615348798
  O         5.4299739378        0.3597783835       12.5163380092
  H         7.4385337609       15.5899247028       10.3375534446
  O         7.0151164308       16.2388007598        9.6990601172
  H         6.6564577384       13.0046645703        5.7277422623
  O         6.9397412606       13.4720097127        6.6127583817
  H         7.6888871474       11.0242866502        8.7726625836
  O         7.0307066182       10.7797891157        7.9798314006
  H         8.1748955933        4.0609898217       16.5765707774
  O         7.4872684209        3.5625366937       17.1979416522
  H         2.4853082444       12.5962915015        7.6048395971
  H         3.4321719064       11.1242932963        5.5251996242
  C         1.7651096880       12.1137040270        6.7893110330
  C         2.4351108896       10.8344200150        6.0676186435
  O         0.4767487626       11.6559797782        7.6200494789
  O         3.0160185481        9.8504683719        7.2422494008
  C         0.8992902998       10.5733615937        8.5611446348
  C         2.1299380626        9.7158067885        8.3276776261
  C         0.0636610820       10.0884123993        9.7192623918
  C         2.4116899664        8.7591636885        9.4177252386
  S         0.9106431899        8.6277754602       10.5556598744
  H         1.3245754612       12.9514286209        6.0865306355
  H         1.6557676800       10.2074188087        5.4425699635
  H         8.6581572649        8.8877727882        5.4675091562
  H        10.2946969935        7.0248495851        4.6309813080
  H         5.1661747464        7.1361650365       13.8075488507
  H        14.6091778425        3.6885791349       13.5306885943
  H        12.8552785204        5.6096621177       13.4220229552
  H         3.0143735580        5.6116232208       13.8172122041
  C         8.3863944748        7.7231588078        5.5086748281
  C         9.6473586166        6.7820709064        5.5597804759
  C         3.6439969277        7.9911082005        9.6988060770
  C        11.9197980181        5.7866332235        9.2863542767
  S         5.0653572671        8.1370400518        8.4587823402
  S        13.2119237608        5.8339484320        8.0194229435
  C         4.0617108798        7.2442421305       10.9015050869
  C        12.4827349721        5.0525502339       10.4905438178
  O         7.5317846423        7.5630136409        6.8402867062
  O         3.1113062624        6.7213605002       11.9306634720
  O        11.7395885772        4.7938211560       11.6285196003
  C        14.4781394262        4.9402760334        9.0137472100
  C         6.3003583881        7.2275307574        9.6722604099
  C        12.5076321639        4.5909344818       12.9592847609
  C         3.7126667690        5.5954931321       12.8734691790
  C        13.9400004773        4.6596724717       10.3588315256
  C         5.5204051523        6.8288493101       10.9253544602
  C        13.8015155967        3.6388055781       12.6824021915
  C         5.2706347136        6.0775638199       13.2878551932
  O        10.5835362457        7.1680720761        6.7485692647
  C         8.3334728309        7.2207693930        8.0055262453
  O         6.1360231660        6.1673598796       11.9601793198
  O        14.6676221636        4.1174956822       11.4767456879
  C         9.7990226544        6.8853504799        7.9148263856
  C         7.7300256084        6.9750809132        9.3006296440
  C        10.4306341019        6.2505889634        9.1056159437
  S         9.0539163466        6.0349022546       10.5105447808
  H         7.5693560633        7.5041937306        4.6988188096
  H         9.5017030085        5.6490963009        5.7763233431
  H        13.4741762785        2.5163649992       12.4635968462
  H         5.8752688395        5.3284991887       13.9379887863
  H        11.7587468777        4.0228962081       13.6243374847
  H         3.6968691108        4.5335046485       12.3360678986
  H        15.5270697589        4.9044604030        8.5092756001
  H        -0.8757931542       10.4535953740       10.1748310074
  O         7.7030983240        9.3821922648       11.6725322483
  O         8.7378038637       10.0242056349       10.9962397692
  H        10.8457268625       13.2359601841       11.2201343471
  H         9.0996767059        4.7573919712       13.4216663966
  H        12.1721419993        8.8218881345       12.5516944888
  H         9.1342936271        8.1603328051       12.9313067068
  H        13.8000301107       13.2746363771        4.7638135311
  H        12.5280327062       11.6146230530        7.0345548484
  H         7.7389543851       16.6737813875        9.1463253463
  H         7.3646872602        2.6745598507       16.6642517714
  H         7.8880433265        0.4438482523       15.9028466711
  H        11.7308567729        2.2942857204       10.4518082827
  H         7.7092840620        4.2457872731       19.5012571093
  H         8.5709933529        5.7746430933        1.7196257620
  H         4.9629719687       -0.5492903011       12.4628728795
  H         4.3971459068        1.4800111620       11.1405472622
  H         2.7754299768        5.3824430254        5.9092159862
  H         1.4089075210        4.8442408686        5.1544145836
  H         2.7641450740        3.4931253386        6.8274995183
  H         6.1382877908        3.8467772719        7.7499683813
  H        -1.3986651141       -0.9153646191       12.3788291827
  H         2.8085752879        2.4444806894       10.0112775400
  H         6.1944594629       14.1960696722        6.7505583337
  H         3.1770211132       12.9877581735       10.4766922922
  H        10.4872055237       14.1448371371        6.5811668896
  H         6.7939848445       11.7719325467        7.6526084875
  H         6.2236309750       11.0516427849        3.8373354628
  H         6.7614929723       12.3362356851       14.9093988248
  H         2.3760787624       11.1980037457       13.0419791040
     165
 i =     2400, time =     1200.000, E =     -5831.4359889954
  H         4.6388274685        3.7051168381        7.7460663476
  O         5.3849002266        4.3628214414        8.1762937364
  H         4.2142321085        7.1245963587        6.2254891078
  H         4.8316771619        5.6332572799        6.0714364238
  O         4.3505707185        6.3750329037        5.5100676502
  H        11.1893810375       11.4261957186        5.9946868820
  O        12.1392990335       11.8328535872        6.1790574518
  H         9.2454556035        9.2587193252       14.0764790146
  O         9.4114153756        8.2297804986       13.9993737441
  H         5.3640081048       15.7225856555        8.5884968290
  H         4.1300582128       15.7351905235        7.5273166118
  O         4.7639554868       15.0664211651        7.9956405520
  H        10.8319187836       -3.2674990246       14.7523594070
  H         9.8083193891       -3.0547344424       13.4943533453
  O         9.8214822409       -3.1505052363       14.5349105789
  O         1.6204608676        5.1246939485        6.4501047517
  H         9.9745324126        1.1529956535        7.8508963725
  H        10.4142917846        2.3463116696        8.9288206972
  O         9.7167196867        2.0936553417        8.2084034246
  H         6.1132145382       10.3089837403        5.2417490602
  O         5.6936318037       11.1947006163        4.8518027730
  H         5.2495778691       11.6992903840       10.8902312516
  H         6.9662792211        9.8114896696       11.5267696682
  O         5.7315449604       11.0955694564       11.5771236841
  H         2.6508075532        2.6729151595        8.2139101517
  O         3.3240309844        2.8998113253        7.4010210841
  H        14.0844043689       14.0095379773        6.1605754143
  O        14.2736459600       14.1968632935        5.1537342887
  H        13.1934510240        8.2203718940       11.9718347259
  O        12.8379351093        7.8304275637       12.8669671165
  H         8.9007343711        6.0701625640       14.9091037651
  O         8.8012402718        5.2021352252       14.3541141975
  H         7.8609257219        1.6917036765       14.7207630495
  O         7.2085397690        1.0562778096       15.2853445752
  H        10.5569836995       14.1074513053        3.5779646270
  H         9.0464983050       14.1256088811        4.0801006866
  O         9.9005797897       13.5365234288        4.1453741504
  H         7.9114528639        3.4041608002       11.9301881439
  H         9.3203245431        2.6980887630       11.8474628254
  O         8.5738198468        2.8983594322       12.5555472561
  H        11.5111510536        1.1272448310       11.1401289007
  O        11.3258018304        2.1427218851       11.3053921539
  H        11.0530647937        9.7417316946        9.3283056383
  H        10.5571889973       10.6152564838        8.0850331114
  O        11.1496727739       10.7184129846        8.9570358719
  H         4.1925501964       13.5828947505        9.2594248419
  O         4.0325153926       12.9903794478       10.1079653765
  H         9.0828199828       -2.2350718628       15.6621024193
  H         8.5232380426       -2.3983789281       17.2482573412
  O         8.5909829697       -1.7355680658       16.4588579548
  H         8.8904987536       13.9192383066        7.4948958863
  O         9.9090368915       14.0954248697        7.6796615666
  H         6.9151386636        5.7063698681       19.9344212225
  O         7.5671576796        5.0502235784       20.3986742715
  H        13.2745225473        0.6504716643        7.1138459523
  H        14.2177079218        1.2000104581        8.2886074062
  O        13.4085801730        0.5484557719        8.1420896450
  H        10.5729904208       11.4606292305       10.7227915458
  O        10.5026082251       12.1783308310       11.4709337358
  H         6.7312216310       13.8255195228       13.5871543635
  H         6.0860300779       11.6672859388       12.3813839232
  O         6.6058264311       12.8204240053       13.8094438713
  H         4.6646253212        3.1102110202        9.9686374792
  O         4.2532444536        2.3774281271       10.5803348733
  H         2.1766775231       10.2947041759       14.5972288010
  O         2.3314819974       11.2313979171       14.1657853372
  H        10.1799549567        6.2960515898        2.4238005506
  O         9.1478103981        6.3802691920        2.4379378818
  H        -1.2954420941       -0.3576200754       10.8907989927
  O        -2.0347105268       -0.7893421031       11.4792563845
  H         1.0285154243        2.9954105725       10.2264440011
  O         1.4576295673        2.3447702321        9.5433281818
  H         4.8455825217        0.2181040434       13.3765304112
  O         5.3765183988        0.2322644690       12.4881669338
  H         7.1970342576       15.3719778186       10.3828445610
  O         7.0342423123       16.2374061160        9.8216910312
  H         6.7646009595       13.0911313109        5.7904383962
  O         7.0964716892       13.5016883631        6.6966002080
  H         7.6664984915       10.9291885019        8.8016276427
  O         7.2278742374       10.7560858928        7.8665581955
  H         8.4324125693        3.6758737074       16.6522173495
  O         7.5468956571        3.5349508614       17.1688989614
  H         2.5419837361       12.7756303639        7.2993921391
  H         3.4332018596       10.9448053718        5.5085542179
  C         1.7990532913       12.0792862665        6.6925408148
  C         2.4451098595       10.7227515797        6.1097123894
  O         0.6271556744       11.7445521495        7.7440466772
  O         2.9987901921        9.9665440377        7.3139275180
  C         0.8283283327       10.5740240387        8.5090928133
  C         2.0481935886        9.7585746804        8.3985980606
  C        -0.0535970842       10.0870992677        9.5953435361
  C         2.2778355107        8.6518747237        9.3126848045
  S         0.7594460214        8.6693428680       10.5387678264
  H         1.1660681295       12.7033273897        5.9232873284
  H         1.5976803960       10.1441827020        5.5065121167
  H         8.6870820712        9.0512844028        5.4889083836
  H        10.4536793740        7.1048459334        4.5441142187
  H         5.5118377959        6.7856894751       13.8542753906
  H        14.4020217257        3.4550157754       13.4558848431
  H        12.9642584001        5.7054129473       13.0612842308
  H         3.1465784549        5.6527264251       13.7304226020
  C         8.5368022502        7.8635948245        5.4571472150
  C         9.7745169296        6.8915323450        5.4598176827
  C         3.5564543115        7.9266334979        9.6800303655
  C        11.8745990657        5.8051173302        9.2848948682
  S         5.1005648156        8.2657455068        8.5302688963
  S        13.3441913369        5.8714512807        7.9329188890
  C         4.0041925632        7.0275753892       10.7455189557
  C        12.4260500785        5.1464828437       10.5103324962
  O         7.6703753476        7.6318215743        6.8356174704
  O         3.1351322259        6.6891575016       11.8253810709
  O        11.6132247757        4.8598690544       11.6097587738
  C        14.5165095459        4.9674848931        9.0703266723
  C         6.2664817580        7.2507218535        9.5866969122
  C        12.5168613284        4.6381901935       12.8929791372
  C         3.8234473982        5.6174026437       12.7755027305
  C        13.9207062481        4.7341719827       10.3834577491
  C         5.5105332084        6.8023338775       10.8538942304
  C        13.6965308852        3.6586722671       12.5502758182
  C         5.3527506653        5.8831982549       13.1054125890
  O        10.6912680353        7.2328989739        6.7077240300
  C         8.4218723683        7.1266068301        7.9564149836
  O         6.2045775567        6.0660346106       11.8581377011
  O        14.7127266364        4.2709711397       11.4791415513
  C         9.9238394303        6.9943635589        7.9323304801
  C         7.7282309200        6.9159449302        9.2523224143
  C        10.4772002805        6.2613155250        9.1526566047
  S         9.0971339587        5.9732895383       10.3789884579
  H         7.7775184368        7.5985266348        4.5950767932
  H         9.4759649458        5.7677752450        5.6505788116
  H        13.2849155161        2.6561362709       12.0974276956
  H         5.8372292260        4.9309429166       13.5776417902
  H        11.8110768346        4.2896873211       13.7283203134
  H         3.7877530475        4.5355517415       12.2853189301
  H        15.5222356437        4.7509986689        8.5443102377
  H        -1.0999042317       10.4078668728        9.8362941878
  O         7.8174994196        9.3226019346       11.7597747983
  O         8.8283180116       10.0671921323       11.0219975294
  H        11.1887547403       12.8877067005       11.1560343235
  H         9.3774024655        5.3298576322       13.4993650479
  H        11.9864749294        8.3968137904       13.0823424595
  H         8.9596275170        7.9384433926       13.1170140420
  H        13.4901415126       13.6888436058        4.6888650365
  H        12.4114745728       11.3312104325        7.0514694656
  H         7.9505473522       16.5350633072        9.5250380573
  H         7.0817125467        2.7752721045       16.6191257106
  H         7.8123007870        0.3162864788       15.7203430506
  H        11.6650135939        2.5418869491       10.4070328749
  H         7.6264090501        4.2611946221       19.7182540303
  H         8.8116359619        5.7653020293        1.6579676828
  H         5.0510703869       -0.5144077460       11.8250559471
  H         5.0105862750        1.9930743611       11.1666735710
  H         2.2333316649        5.8732097265        6.0526720801
  H         0.9969103601        4.8685981032        5.6590051209
  H         2.7795473065        3.3844523449        6.6391894528
  H         6.2328308577        3.7551644742        8.1277039597
  H        -1.6302365551       -1.0345097081       12.3998755805
  H         2.0713837823        1.7044826084       10.0627471719
  H         6.3156138480       14.1646474550        6.9575001506
  H         3.2016942252       13.3690966160       10.6115673566
  H        10.3796549398       13.7562468411        6.8233009315
  H         6.8937689900       11.7236707761        7.6196127396
  H         5.3516483122       10.8769806010        3.9126940947
  H         6.7025807573       12.7319752869       14.8494786880
  H         2.6239408796       10.9748564344       13.2001548303
     165
 i =     2450, time =     1225.000, E =     -5831.4145072732
  H         4.9812231021        3.4690416931        7.9297949147
  O         5.4857244247        4.3406394075        8.2343969808
  H         4.5564965243        7.3718097145        6.0157209555
  H         4.8947530633        5.8524437460        6.3958736834
  O         4.3165941590        6.4058955674        5.7197121906
  H        12.0265634450       11.0208222430        5.4999862897
  O        11.9738595829       11.7565556742        6.2433706561
  H         9.4500855568        9.2067529507       14.1909700362
  O         9.5785698820        8.1913819204       14.0597242560
  H         5.0372831378       15.6244179596        8.6346855315
  H         4.1670844875       15.3778805671        7.2413345781
  O         4.6354444473       14.8773443659        8.0422634160
  H        10.4642433425       -4.0259644344       14.5372628709
  H         9.9999104324       -2.8355207299       13.5704457220
  O         9.7611759893       -3.2703289228       14.4955603548
  O         1.4330659149        5.1841024540        6.7482538598
  H         9.8546793943        1.0275104527        8.0407280990
  H        10.0110804911        2.2001689540        9.2111644479
  O         9.6141109982        2.0206128751        8.2758853855
  H         5.7672901076       10.5728132052        5.6762974689
  O         5.6712738538       11.2895424455        4.9442474770
  H         5.1709393103       11.2919913842       10.8759867052
  H         6.8883673527       10.0640607985       11.6722305426
  O         5.8370217107       11.0099107100       11.6510391444
  H         2.9200896092        2.7414295357        8.0913847028
  O         3.3173468275        2.7822667616        7.1567762457
  H        14.4020927828       13.6979160423        6.0197903960
  O        14.3157958282       14.2674696576        5.1528840175
  H        12.3960389742        8.2862444872       12.1544362475
  O        12.8950073866        7.7839631661       12.9192183494
  H         8.7587389757        6.2670134879       14.7304681610
  O         8.7097139226        5.2665373920       14.4461912184
  H         7.4709464239        1.2602927373       14.2535408283
  O         7.1143224490        0.9904811682       15.1910725370
  H        10.2802668813       14.1588405237        3.4617130136
  H         8.9126911908       14.0071174565        4.2809284343
  O         9.9014403884       13.6948724274        4.3079873484
  H         7.9610730921        3.2917345941       12.0620863645
  H         9.2770253938        2.4609890013       12.0205004760
  O         8.5714307478        2.7587154111       12.7151451582
  H        11.8653107627        1.2365279016       11.2222639995
  O        11.3625456963        2.1598956980       11.2682621798
  H        10.8068657660        9.5144055031        9.1089316022
  H        10.3159165949       10.9103796984        8.4564328875
  O        11.1383241821       10.5013468315        8.9744323417
  H         4.2691921450       13.6098930379        9.3850851158
  O         3.9974948568       13.0409080033       10.2179450435
  H         9.1722687155       -2.3515061682       16.0823051215
  H         7.9352625524       -2.7067828994       17.1089908592
  O         8.3652570928       -1.9157479652       16.5965565771
  H         8.9450397365       14.0630438909        7.4010566010
  O         9.8790035727       14.1038609546        7.8567025570
  H         7.0882621205        5.9326281871       20.0410683217
  O         7.4147457836        5.0516795949       20.4831720577
  H        13.1527139395        0.7513593907        7.1818473041
  H        14.4836450886        1.1101867827        8.0049164508
  O        13.5170470382        0.7695509786        8.1557784159
  H        10.0446166609       12.1562280117       10.5646305709
  O        10.5714467012       12.1225173905       11.4561030222
  H         7.1978552761       13.6889707068       13.1553201997
  H         6.0253702564       11.8320578832       12.3262897405
  O         6.6557361559       12.9752622570       13.6919307766
  H         4.2339752520        3.2970066554        9.9706102559
  O         4.2741452024        2.4332057552       10.5781153871
  H         2.6510864515       11.0090087278       15.1330390370
  O         2.3093327158       11.3168809230       14.2001765862
  H         9.9962841661        5.9075617041        2.4954871577
  O         9.1317542354        6.4796175996        2.5541450336
  H        -1.3550729267       -0.7707198916       10.6078257726
  O        -2.0790687777       -0.8507450624       11.3510574145
  H         0.7666498120        2.8969076107       10.1029820088
  O         1.0729012104        2.3014936262        9.3298227497
  H         5.3372840810       -0.6860912800       13.0811932410
  O         5.3055717043        0.1087747764       12.3916150586
  H         7.2874698790       15.8819977519       10.8748143122
  O         7.0694678998       16.2263558600        9.9024911552
  H         6.8343966327       12.9324144048        5.9939788008
  O         7.1713889927       13.5705873836        6.7483140842
  H         7.3828208786       10.4189088773        8.7558875931
  O         7.4781779645       10.7285657557        7.7754226008
  H         8.1465623357        3.8644297352       16.3650323817
  O         7.6111832139        3.5313358826       17.1938363704
  H         2.5617816923       12.7698632430        7.1092201948
  H         3.1381113025       11.0084581151        5.3695967270
  C         1.7092814609       12.0692518811        6.6735803212
  C         2.3627171020       10.7124849696        6.2127312405
  O         0.6378243720       11.8659984804        7.7732542903
  O         3.1773926993        9.9887613127        7.3638511578
  C         0.8652927780       10.5666488602        8.4691953868
  C         2.0603931550        9.6217050518        8.3842438180
  C        -0.0744715498       10.0556804558        9.4861862148
  C         2.2214902300        8.5900298680        9.4408006013
  S         0.6116968812        8.7065304991       10.5068967347
  H         1.1883354623       12.6184389789        5.7703150946
  H         1.5288943324        9.9460180055        5.8336713038
  H         8.8646986105        9.1679184743        5.5793872866
  H        10.6358235174        7.4652868308        4.5569209055
  H         5.5400489874        6.7558499461       13.5758238002
  H        14.3438415398        3.4021129985       13.5250118835
  H        12.9475709184        5.6869214967       13.1651082423
  H         3.1426448513        5.4564619385       13.6103602278
  C         8.6399746734        7.9771979117        5.5285767585
  C         9.9753674551        7.0230924548        5.4037193302
  C         3.6154213347        7.8384370820        9.5550994408
  C        11.8916158603        5.8196600437        9.1857169363
  S         5.1766085625        8.3982949450        8.5673370805
  S        13.3278857009        5.9226345466        7.8728080588
  C         4.0829115685        7.0364879319       10.7101248338
  C        12.4292914484        5.2223867368       10.4793727308
  O         7.7515956027        7.7198988381        6.7645999497
  O         3.2019048762        6.6500556536       11.7875793304
  O        11.5841709640        5.0128586994       11.6481364961
  C        14.4869685569        5.1388666398        9.1071736008
  C         6.4030897065        7.1569371895        9.5513488062
  C        12.5279627092        4.6572866000       12.8645050518
  C         3.8348322564        5.5012475669       12.6638677500
  C        13.8988463949        4.8754521610       10.4120490100
  C         5.5149540719        6.6329370649       10.6568468040
  C        13.7306392162        3.6151075476       12.5482111021
  C         5.3797944437        5.7368926417       12.9948929422
  O        10.7756682910        7.2597228043        6.7245750621
  C         8.4637660543        7.2931296661        7.9189829015
  O         6.2829107114        5.9276872157       11.6672811763
  O        14.7045913052        4.3626427324       11.5299381185
  C         9.9178160540        6.9699402676        7.8184503878
  C         7.7420832607        6.7543739301        9.1184516238
  C        10.5731792035        6.3402523832        9.0263669898
  S         9.0268354407        6.0036448797       10.2780717464
  H         7.9626936110        7.7955155094        4.5860981123
  H         9.6592792981        5.8835714622        5.3054017950
  H        13.4134686410        2.5837914735       12.0946290777
  H         5.9399105507        4.9112750843       13.5831298440
  H        11.7985704644        4.1535458944       13.5895527706
  H         3.7549003762        4.4555414569       12.0961970604
  H        15.6226128577        5.0780308143        8.9075399284
  H        -1.0461210558       10.5431339766        9.7998926705
  O         7.8529520742        9.2954619462       11.7586428838
  O         8.9016072455       10.0127683531       10.9675233212
  H        11.5287261875       12.4472896748       11.2120629375
  H         9.3363820628        5.1341902894       13.6408178951
  H        12.0672947820        7.4289921271       13.4435766350
  H         8.9393250038        8.0064058841       13.2534593087
  H        13.4938563161       13.8186044858        4.7035954825
  H        12.2722852891       11.1502951291        7.0527547638
  H         7.9621321210       16.1666082759        9.3245857392
  H         7.2637374981        2.5876577289       16.9022063722
  H         7.7385277562        0.2777906136       15.6445051958
  H        11.9474502162        2.8077215962       10.7138867588
  H         7.8068248002        4.5148191209       19.6754366724
  H         8.5591960672        6.0208712987        1.7962992472
  H         4.6286469329       -0.1039807578       11.6256644827
  H         5.3209945709        2.2715826078       10.5393310195
  H         2.2029538951        5.6084742683        6.1632167129
  H         0.6044607817        5.2533852300        6.1258329242
  H         2.8544181732        3.6043048215        6.7327782207
  H         6.4740532989        4.0272886640        8.2490490085
  H        -1.5892826034       -1.0282387916       12.2506786836
  H         1.9041890056        1.8096483589        9.6848436411
  H         6.2830574642       13.8860761373        7.2244376820
  H         2.9991247638       13.2401376671       10.3780282112
  H        10.5518656593       13.6841166314        7.1795457379
  H         7.7944210307       11.7068870268        7.8355226301
  H         5.1979547238       10.8688107318        4.1367001001
  H         7.1537760924       12.7945185683       14.5818642019
  H         3.1400575724       11.0970855993       13.6131705251
     165
 i =     2500, time =     1250.000, E =     -5831.4347112899
  H         5.4305542676        3.7780637701        7.4797309440
  O         5.6245002312        4.3585403170        8.2919503909
  H         4.6038041851        7.3728504629        6.0550225052
  H         4.8768628789        5.9497849490        6.6906542472
  O         4.2563604577        6.3975682784        5.9811418319
  H        12.5987716974       11.4001295905        5.6556411235
  O        11.8367339788       11.6733468867        6.2995537959
  H         9.2573957461        8.9496792830       14.5266371587
  O         9.7510697095        8.1504814382       14.0717922603
  H         5.1083890315       15.3003388199        8.7379754438
  H         3.9813896156       15.4189125862        7.5182052713
  O         4.5661534354       14.7328288926        8.0476007246
  H        10.7370405490       -3.9116766400       14.5156685679
  H         9.8856289926       -3.2210450347       13.3257888511
  O         9.7934184082       -3.4904555782       14.3478989550
  O         1.3640867884        5.2767729011        6.9355694982
  H         9.8295692688        0.9769700480        8.0966348428
  H        10.0423922389        2.2123921401        9.2240554799
  O         9.4521848101        1.9015168109        8.4323527178
  H         5.8916541217       10.9544014217        6.0320002637
  O         5.6343076917       11.3941840677        5.1096909491
  H         5.4681032246       11.4376442261       10.9321627846
  H         7.1200731558        9.9677037503       11.6995873984
  O         5.8297228643       10.9424670893       11.7722588604
  H         2.6355139795        2.5955859924        7.7409963637
  O         3.2817134038        2.6181055419        6.9363686040
  H        14.0852586446       13.8434582238        6.1250331856
  O        14.3241191453       14.2883244668        5.2135572399
  H        12.0707727417        8.3217572970       12.4440369258
  O        12.8242961994        7.8229730332       12.9562218583
  H         9.2323098066        6.1312789064       14.3779572678
  O         8.5672380277        5.3492690488       14.5776204077
  H         7.4211561390        1.2561434765       14.2313555385
  O         7.0211213487        0.9160497460       15.1063513018
  H         9.8202664552       14.1814909205        3.4949448334
  H         8.9199085418       13.9423851409        4.8351484373
  O         9.9005565749       13.8602658022        4.4785013378
  H         7.9864538783        3.0216038493       12.1252311475
  H         9.4908967795        2.5285699777       12.3111664348
  O         8.5866512140        2.5872480872       12.8507706469
  H        11.4983542393        1.0298672535       10.8741739099
  O        11.3117315616        2.0183820216       11.1451002485
  H        10.6279103111        9.4321393993        9.2513987127
  H        10.4430112765       11.0229024129        9.0548832813
  O        11.1058926478       10.2627188079        8.8808569927
  H         4.0108426922       13.5203191020        9.3867313681
  O         3.9036347198       13.0932480815       10.3412820865
  H         8.8268032079       -2.6865948787       16.3675849444
  H         7.4173726718       -2.6463365549       17.2176953455
  O         8.0795440522       -2.0447363476       16.6972991150
  H         9.0473516765       13.8701823378        7.4092510427
  O         9.8847915779       14.0627038082        7.9945268707
  H         6.7312825370        5.7903269490       20.0019696481
  O         7.2960588157        5.0862199568       20.5043233422
  H        13.3631229350        0.7819488051        7.2175645135
  H        14.5053602130        1.5166620466        8.1317508862
  O        13.6213607440        0.9652688486        8.2054754870
  H         9.8290606560       12.5729473998       11.0504326829
  O        10.6480734443       12.1553806018       11.5438170650
  H         7.5250188084       13.5725971913       13.0141156617
  H         6.2334709670       11.6989465853       12.4252494728
  O         6.8084111933       13.0707339685       13.5592718110
  H         4.4410755657        3.3831175435        9.8891211884
  O         4.2615474043        2.5478870741       10.5042565005
  H         2.4066340540       12.2014304443       14.8960103666
  O         2.3629460619       11.3656797300       14.2648485411
  H         9.7985331762        5.7933864625        2.3949311001
  O         9.1246606669        6.5384701379        2.6575542042
  H        -1.7644448179       -0.9477039414       10.2108199556
  O        -2.1170178950       -0.8849004421       11.1915476721
  H         0.2836224203        2.9508842752        9.7283494734
  O         0.7818325175        2.2041747649        9.1816991875
  H         5.2852990231       -0.5924778666       13.0412172084
  O         5.2444720646        0.0482805717       12.2325017701
  H         7.3393819994       16.1380440713       10.9365663101
  O         7.0442329693       16.2019843966        9.9597988176
  H         6.7765798984       12.9126827079        6.1581310501
  O         7.2182635056       13.6208122390        6.7704860443
  H         7.4334548508       10.1842176058        8.5384960986
  O         7.7961217332       10.6894295932        7.7012243119
  H         7.6624557378        4.2003131007       16.3929899690
  O         7.6999229451        3.5594529977       17.2217260735
  H         2.5527056545       12.7741874570        7.0920320867
  H         3.2521507955       10.7895845507        5.3677464212
  C         1.7186540777       12.0597102593        6.6730815568
  C         2.4063890476       10.6619885485        6.1843416650
  O         0.6484323495       11.7446698236        7.8158693070
  O         3.0941821355       10.0144275851        7.3873606631
  C         0.9199493412       10.5270872569        8.5141142178
  C         2.1771347193        9.7903609599        8.4272318235
  C        -0.0696381155       10.0769346907        9.4987281990
  C         2.3624782102        8.7046140758        9.3603361002
  S         0.6125937773        8.6410870002       10.4470883763
  H         1.1274943077       12.6093541616        5.8197077531
  H         1.5867297587        9.8524310422        5.8818917328
  H         9.1047696711        9.3641259151        5.6349341580
  H        10.7279645437        7.7304371841        4.5791267561
  H         5.5215004773        6.7517933123       13.3481064886
  H        14.4676862446        3.7494313755       13.5425601905
  H        12.6723145278        5.5406013899       13.5680278312
  H         3.2542851449        5.2273679614       13.5157210001
  C         8.7509708015        8.2301090530        5.4117844666
  C        10.0404708459        7.2484573883        5.3874881471
  C         3.6591750413        7.9660601644        9.6735982456
  C        11.8133033145        5.8616106025        9.2179134089
  S         5.2708608944        8.4407004558        8.5700411901
  S        13.2394649370        5.9586260895        7.9663066303
  C         4.1875917911        6.9753596692       10.6918702977
  C        12.4913908080        5.2977838745       10.4530595481
  O         7.7611684395        7.8051507323        6.6349957071
  O         3.3090998974        6.5744165127       11.7594306792
  O        11.7215125947        5.1600791146       11.6785219541
  C        14.5255281811        5.4353522382        9.1353543520
  C         6.3302417216        7.1177898146        9.3383549466
  C        12.4806883908        4.5826413619       12.9563548424
  C         3.8740508161        5.3146319722       12.5176455465
  C        13.9395921120        5.0233850883       10.3752044179
  C         5.5886167174        6.5779199200       10.5511789572
  C        13.8297006168        3.7041577286       12.5652460792
  C         5.3988862567        5.6876211238       12.8684520619
  O        10.9034038373        7.2896706317        6.6913849739
  C         8.4747196612        7.2447857725        7.7220040403
  O         6.2002051721        5.6233672251       11.5595969339
  O        14.6395544475        4.4258511571       11.4956202113
  C         9.9744092979        7.0322682208        7.7623420786
  C         7.7417674282        6.9403020789        9.0099634288
  C        10.4138599956        6.2607949720        9.0309919493
  S         9.0219644893        6.0349528824       10.2192858349
  H         8.1436078643        8.1941249104        4.4120510952
  H         9.6170199909        6.1845309077        5.1326139950
  H        13.6684336891        2.5742457060       12.2792898088
  H         5.9525674468        4.9692108731       13.5941305891
  H        11.6611096735        3.8962946096       13.4121985590
  H         3.6877574723        4.3260541464       11.8888089231
  H        15.6199137943        5.1905435094        8.8963855453
  H        -1.1276940936       10.5080531849        9.5580921510
  O         7.9070516383        9.2915049360       11.6885686536
  O         8.9123100158        9.8259667163       10.8877794409
  H        11.4699672161       12.8078918167       11.3740154781
  H         8.8187761467        4.4900418072       14.0380112805
  H        12.3901667077        7.7917841381       13.9083926131
  H         9.5196385840        8.3130236140       13.0661251085
  H        13.4588556694       14.1370649711        4.6653978769
  H        11.7700839227       10.8184375394        6.8973626278
  H         7.8337597764       16.7996021310        9.4675575147
  H         7.5611182561        2.6100670254       16.8386112974
  H         7.6029041601        0.1887151415       15.5153743119
  H        11.6231799330        2.6248860436       10.3619395774
  H         7.6341372688        4.4825119393       19.7280632383
  H         8.2618338107        6.1338159570        2.2292238472
  H         4.4747747211       -0.2391882604       11.6217040786
  H         5.2160584909        2.0862474125       10.3678998067
  H         2.0538295702        6.0164657626        6.6642458726
  H         0.7706504126        5.1962080490        6.0864694499
  H         2.7351686824        3.0702918958        6.1992385258
  H         6.6480105139        4.2436140116        8.4245585695
  H        -1.2535752112       -0.9265857363       11.7556850512
  H         1.5359326212        1.8406184097        9.8312597777
  H         6.4129351372       14.1066179974        7.2135186854
  H         3.1882812823       12.3449983633       10.2605473997
  H        10.7255589662       13.7297887982        7.4826449022
  H         7.8884426388       11.6954134290        7.9705433699
  H         5.9397547708       10.7038755308        4.3907846774
  H         7.2014057324       12.7737019838       14.4785521862
  H         3.3204487140       11.3956003488       13.8511782324
     165
 i =     2550, time =     1275.000, E =     -5831.4379090186
  H         5.5726708514        3.6085042199        7.5431533586
  O         5.7218439318        4.3729312321        8.2601315233
  H         4.4376571488        7.3481384253        6.3420817951
  H         4.5903945022        5.9690801813        7.1151830041
  O         4.1650170196        6.3491403264        6.2375290436
  H        12.7191494501       11.4072319358        6.2491381480
  O        11.7066583434       11.6283995222        6.3709814150
  H         9.1855562905        8.5145050974       14.6182144763
  O         9.9568774841        8.1049954132       14.0416853250
  H         5.2298126145       15.0635781300        8.7907712039
  H         4.0389484922       15.4913160284        7.6976420449
  O         4.5651249121       14.6834487042        8.0547573416
  H        10.6904064950       -3.5123528136       14.7768798628
  H        10.1132644435       -3.5353115909       13.2121123432
  O         9.8526504306       -3.7518250367       14.2205826435
  O         1.4192107181        5.3951953662        6.9312835996
  H         9.4803643532        0.8259497447        8.3368097580
  H        10.0848185580        2.1027988848        9.1394720076
  O         9.2438030138        1.8426151229        8.5760508251
  H         5.9998345672       10.9667996786        6.2601578932
  O         5.6808987209       11.3955055283        5.3519922568
  H         5.6085867825       11.6882744129       11.1776700822
  H         7.0286288679        9.8592573133       11.5197396250
  O         5.7673688047       10.9708819130       11.9075197734
  H         2.4451211189        2.9556386565        7.2602666639
  O         3.2452396073        2.4095116248        6.7863460776
  H        13.6406038711       14.0495492820        6.1434291822
  O        14.2646635768       14.2778991027        5.3431891722
  H        11.9736248967        8.2706351321       12.4069720200
  O        12.7219682349        7.9113886793       13.0278601751
  H         9.0943796708        5.9540826087       14.1741047547
  O         8.3891441889        5.3803598973       14.6922367455
  H         7.7060778346        1.3556351095       14.5356726890
  O         6.9442176633        0.8727131378       15.0731151898
  H         9.2822240339       14.2735620561        3.8258570982
  H         9.2631134749       14.1975601934        5.4733985329
  O         9.8700559031       14.0212993397        4.6422669466
  H         8.0302786441        2.9025149256       12.1844201029
  H         9.5304566558        2.3120936335       12.4196900562
  O         8.6178183207        2.4435980994       12.9284246411
  H        11.6881639642        0.9615243491       11.1859788581
  O        11.2343965133        1.8747062580       10.9660867981
  H        10.6855690264        9.1824241682        9.1688294406
  H        11.2113199442       10.7608731054        9.5296677548
  O        11.1091384501       10.0399848218        8.7747078822
  H         3.7077321108       13.4166896132        9.4628945441
  O         3.7715053495       13.0132211526       10.4303479308
  H         8.3671196864       -2.9539406891       16.3705032596
  H         7.2094585449       -2.5234336490       17.4617179238
  O         7.7820343842       -2.1541331142       16.6839534405
  H         8.9946680127       13.6758673199        7.8376523257
  O         9.9595457885       13.9647202030        8.1177915839
  H         6.2673361288        5.4288373013       20.0756860575
  O         7.1764846546        5.1308580832       20.4759657240
  H        13.7478565571        1.1565079097        7.2090548198
  H        14.4751270496        1.0932983869        8.6418573370
  O        13.5120917230        1.0241400966        8.2166011714
  H         9.8424013065       12.5802795769       11.1048267315
  O        10.6528879209       12.2375074610       11.6427298543
  H         7.6750809648       13.7561158466       13.1083341689
  H         6.2739850277       11.5547065648       12.6396911098
  O         7.0260113376       13.0362280797       13.4622429065
  H         4.9493229358        2.9263691446        9.6448262538
  O         4.2250598875        2.6735766216       10.3380870897
  H         2.0652604789       12.3347514986       13.8662331684
  O         2.4486206867       11.4980140377       14.3646755012
  H         9.9112675177        6.2110930664        2.2133190859
  O         9.0685026366        6.5209573002        2.7337729169
  H        -2.0071329387       -0.4783238676        9.9741590535
  O        -2.1406799130       -0.8931477189       10.9307510718
  H         0.3275822977        3.1446085883        9.4290154885
  O         0.7290655465        2.2139583384        9.1417715336
  H         5.2359227645        0.2366223642       13.0743395214
  O         5.1843129730        0.0771833188       12.0555236299
  H         6.9468044469       15.6122460972       10.8645518755
  O         6.9398333330       16.2262255415        9.9817187357
  H         6.8227625419       13.2171054820        5.9351596437
  O         7.2589723326       13.6637468504        6.7652762210
  H         8.1259960005       10.1858157909        8.5278688861
  O         8.0614418227       10.6940565715        7.6115291701
  H         8.0979576692        4.4587342744       16.8008128313
  O         7.7697410955        3.5983526719       17.2640903988
  H         2.5847160607       12.6853440607        7.1313055795
  H         3.2957491882       10.9823887512        5.3430177320
  C         1.7438316771       12.0230137745        6.6749509071
  C         2.4022795304       10.7204238243        6.0740726763
  O         0.5867986512       11.7350536753        7.6647886571
  O         3.1742409616       10.0722533144        7.3552675080
  C         0.9291584892       10.6296540789        8.5969446327
  C         2.2551745143        9.8469838690        8.5033663869
  C        -0.0186549075        9.9459865551        9.5693425967
  C         2.4512549334        8.7815942684        9.5389491908
  S         0.8055408922        8.5085207351       10.3994012397
  H         1.2630961531       12.6041343350        5.7854135834
  H         1.6999426278        9.8691545687        5.6668570422
  H         9.2932423916        9.5632628762        5.7227512624
  H        10.9215693489        7.8110445325        4.4975923389
  H         5.7923631764        6.5723148397       13.2334518668
  H        14.3949299504        3.6252732276       13.5392243684
  H        12.5682826498        5.4426776887       13.7276599205
  H         3.2750130680        5.1148045637       13.4400498089
  C         8.8855914885        8.4912692139        5.4409057423
  C        10.1178239250        7.4815849678        5.2879010592
  C         3.8164844919        8.1469315071        9.7714828902
  C        11.8331807505        5.8348204157        9.3320110862
  S         5.2582035026        8.4441057253        8.5571452728
  S        13.1557487542        6.0835142015        7.9961534783
  C         4.2052491233        6.9873127487       10.6625005662
  C        12.4415599302        5.3650435279       10.6309580534
  O         7.8548643824        7.8447039140        6.4761037731
  O         3.2610923675        6.4896337793       11.6387883864
  O        11.6341993365        5.1614490384       11.8269167879
  C        14.4510962049        5.5427881939        9.2171840609
  C         6.3645336975        7.1142233512        9.4281908353
  C        12.4527527747        4.5482083382       12.9999422918
  C         3.9182448515        5.2319877242       12.4535522046
  C        13.9219984026        5.1072084853       10.4759640521
  C         5.5893741393        6.4963338075       10.4961429956
  C        13.8275221174        3.8515917288       12.5477942391
  C         5.4502502071        5.5630975686       12.7650605454
  O        10.8261244587        7.3530716113        6.6782933261
  C         8.4652706399        7.3334691883        7.6410538207
  O         6.1688436434        5.4588538320       11.2922020531
  O        14.7959123811        4.5502673630       11.4983587639
  C         9.9634918586        6.9926814129        7.6736281559
  C         7.8075525144        6.9543606351        8.9754584278
  C        10.4618378108        6.2736917253        8.9616737858
  S         8.9714698956        6.0995281247       10.1491333988
  H         8.2734659994        8.5508886928        4.4499839820
  H         9.5620199520        6.4893870979        5.0181884109
  H        13.5837168728        2.8242215161       12.0325587852
  H         5.9759645379        4.7331119813       13.3872402572
  H        11.7073223118        3.7432354821       13.4035247040
  H         3.7388092022        4.2828859688       11.7830503704
  H        15.5553617979        5.7064252605        8.9083685798
  H        -1.1319188494        9.9904541868        9.7910468523
  O         7.9401197076        9.1614987341       11.6580656368
  O         8.9450092153        9.6806320165       10.7414902087
  H        11.2706697015       13.0514369472       11.8310053056
  H         8.5702346843        4.3791451306       14.4546145327
  H        12.7934294869        8.6595648394       13.7432469950
  H         9.7225525447        8.5974761539       13.1525806120
  H        13.5874478827       14.6203558737        4.6261153641
  H        11.4445786405       10.8351723180        6.9992866897
  H         7.9886395873       16.1851472755        9.6410809932
  H         7.3639181347        2.9745561709       16.5330738336
  H         7.3161098213        0.0090555844       15.5151237149
  H        11.9967527885        2.4462913913       10.5460422297
  H         7.4591664780        4.3463294603       19.8549561727
  H         8.3371800511        6.3725571266        2.0048888031
  H         4.6277085078       -0.7967234587       11.8725797746
  H         4.7373364900        2.0054012754       10.9506902377
  H         2.4219775949        5.6928140319        6.8187396570
  H         1.1982457617        5.2728157758        5.9253870986
  H         3.0994678143        2.5001172319        5.7475928994
  H         6.7457627756        4.3638430908        8.3895049538
  H        -1.1638003774       -0.9019864825       11.2981605360
  H         1.2407437193        1.8904185080        9.9870963211
  H         6.5820856601       14.3978094785        7.0390865363
  H         3.3850157160       12.0419806710       10.3865541933
  H        10.6009683922       13.4832322177        7.4578258527
  H         7.6978805920       11.6643401687        7.7986512187
  H         6.4633079926       11.5458446895        4.6873286062
  H         7.1572668599       12.9442881025       14.5016458366
  H         3.3376211498       11.4013448856       13.8316889670
     165
 i =     2600, time =     1300.000, E =     -5831.4503990699
  H         5.5081827604        3.4222379471        7.6989371224
  O         5.7816986127        4.3304878566        8.1537642793
  H         4.1084304315        7.2340041639        6.6575777555
  H         4.9872611979        5.8730888053        6.8530115590
  O         4.0576775809        6.2123622957        6.5067463720
  H        12.5979029602       11.5795253753        6.7183108287
  O        11.5924389161       11.6029170525        6.4647828540
  H         9.8490954147        8.5071491156       14.8811104018
  O        10.0669758930        7.9887115314       14.0085407978
  H         5.1950778380       15.2579014947        8.7855007505
  H         3.9037007620       15.4102824136        7.7606502709
  O         4.6081975630       14.7103065203        8.1101864844
  H        10.5814910212       -3.6547102097       14.8952648354
  H         9.9526763705       -3.3162315423       13.4071800798
  O         9.8917789304       -3.9954980988       14.2025920269
  O         1.5695663304        5.4636033594        6.8231435570
  H         9.6675870826        1.2377453003        7.9286269675
  H         9.8315099469        1.8450338254        9.4078235947
  O         9.0896994628        1.7334671127        8.6737918277
  H         6.0732690314       10.6022959260        6.2243480276
  O         5.8236092327       11.3949770587        5.6117049720
  H         5.2074624664       11.4303284822       11.2382933562
  H         7.1144012943        9.8241306305       11.5443530163
  O         5.7640316097       11.0045610672       12.0333905082
  H         2.6596176156        3.0711297672        6.7435129536
  O         3.2406901181        2.2027952230        6.6787421094
  H        13.2785039578       13.9755568302        5.9924910772
  O        14.1575323828       14.3053402460        5.5253146196
  H        11.7485674714        7.8678991064       12.7443620810
  O        12.7385800142        8.0184901835       13.0292058749
  H         8.6398487792        6.2849571048       14.5309545688
  O         8.2255849437        5.3544152550       14.7722730471
  H         7.8461946910        1.0928946755       14.6607140287
  O         6.8793257114        0.8739131184       15.0186630459
  H         8.9927714164       14.5978145295        4.3407388481
  H         9.7287400734       14.4849395568        5.8097918456
  O         9.8068006354       14.1859363685        4.8209184563
  H         7.9014318903        2.2177740839       12.2798171914
  H         9.5543355776        2.1532808823       12.4451008033
  O         8.6726631632        2.3490592782       12.9722753168
  H        11.6980552004        0.8448824207       11.0378807220
  O        11.2003632851        1.7464865894       10.8284999964
  H        10.6734561386        8.9212172911        8.9116588437
  H        11.4593101248       10.1773448899        9.7058456835
  O        11.1960587405        9.8250111946        8.7617395084
  H         3.8874098358       13.4269254334        9.6575817893
  O         3.6464765294       12.8463765972       10.5091096522
  H         8.0101276894       -3.1374950760       16.3703978367
  H         6.9718901608       -2.4653737094       17.4383672473
  O         7.5013319954       -2.2480629914       16.5717916561
  H         9.0804974985       13.5520233238        7.9074492402
  O        10.0443087771       13.8136115928        8.2429482249
  H         6.0363706033        5.1204025367       20.2305027675
  O         7.0508795724        5.1544103439       20.4280977921
  H        13.6157572185        0.9330588936        7.2410086100
  H        14.0240304556        1.4464642242        8.7401778929
  O        13.2623212570        0.9458479791        8.2224322349
  H         9.9418817492       12.1680831556       10.9120093694
  O        10.6273294317       12.3420586855       11.6740964792
  H         7.5128755478       13.9211915924       13.1562845244
  H         6.2352737347       11.8473352179       12.4313541443
  O         7.2150888551       12.9613994609       13.4381247284
  H         5.1854840543        2.6412880651       10.1410437431
  O         4.1476659677        2.7394627213       10.1964543095
  H         1.9112736942       11.6025150935       13.5591691450
  O         2.5520671825       11.7063449147       14.3685637068
  H         9.8504620570        6.7586160649        2.1889145218
  O         8.9840247442        6.4991666326        2.6963069851
  H        -2.2334731907       -0.6260600002        9.5833137964
  O        -2.1538538846       -0.7930110779       10.6223091212
  H         0.5428174350        3.2234459711        8.9235816623
  O         0.8579064182        2.3010233775        9.2349953369
  H         5.8353411080        0.5090192413       12.6347050251
  O         5.1131038672        0.1513563479       11.9439624834
  H         6.5414537466       15.3266844346       10.5783128362
  O         6.7573865715       16.2081388545       10.0349171386
  H         6.7031561877       12.9608098542        6.3845351265
  O         7.2881645574       13.7790547333        6.7466740209
  H         8.9903362605       10.6122805626        8.2443037146
  O         8.2342542361       10.7631090732        7.5512543175
  H         8.3308803456        4.3877298244       16.8004646742
  O         7.8349686258        3.6491127672       17.3498003784
  H         2.3398534954       12.8137539970        7.3303766807
  H         3.3716490592       10.8929235672        5.4456448398
  C         1.6785209054       12.1116535487        6.6763757991
  C         2.4860290709       10.7609733354        6.2127468592
  O         0.4757307347       11.5743696406        7.6464691723
  O         3.2380600520       10.1245289346        7.3713540953
  C         0.9556381133       10.5604285040        8.4727835534
  C         2.3366164079        9.9199359984        8.4640655673
  C         0.1658705043        9.8469192060        9.5096999424
  C         2.6548226460        8.9711309970        9.5180599090
  S         1.0676558482        8.4299608247       10.4316341874
  H         1.1721850848       12.6957887470        5.8065118608
  H         1.6983055854        9.9732684732        5.8255962919
  H         9.4374451296        9.5954137666        6.0304771594
  H        11.0041607820        8.2193365341        4.5702032759
  H         5.8705527335        6.2837734136       13.0907721227
  H        14.5891935836        3.4971648695       13.4401507960
  H        12.8389381608        5.6216772134       13.5405087177
  H         3.3116688584        5.3360806886       13.4168215525
  C         8.9320496476        8.6423949590        5.5666207265
  C        10.2007821466        7.6534640303        5.2166444618
  C         3.8526366057        8.1318341195        9.6940584425
  C        11.7561641995        5.9390048957        9.3871592590
  S         5.2796120909        8.4923817119        8.5790608681
  S        13.1402387751        6.2156085497        8.0974837811
  C         4.2074407115        7.0262901738       10.6786159225
  C        12.3056611306        5.3954138533       10.6300221345
  O         7.8995488483        7.9186760800        6.4918611139
  O         3.2460480982        6.3840323505       11.5322609481
  O        11.5461426503        5.1087187969       11.8340301108
  C        14.4271422386        5.5615122983        9.2781959707
  C         6.3382487579        7.2753955064        9.3947901701
  C        12.5455867658        4.6150830588       13.0318451015
  C         3.8973761088        5.2566807899       12.3974011601
  C        13.8436941571        5.2812927363       10.5729308570
  C         5.6095479156        6.4956796705       10.4015700294
  C        13.9014382557        3.8198656873       12.5484797714
  C         5.4801981550        5.3181528259       12.5372659397
  O        10.8782144765        7.3605260281        6.6468950099
  C         8.4948046931        7.3891455984        7.6408473342
  O         6.1756632768        5.3891791376       11.1458854591
  O        14.7014374976        4.7915444881       11.6795560223
  C         9.9860169041        6.9930924629        7.6592138085
  C         7.7236903227        6.9315331897        8.8291465812
  C        10.3841791322        6.3760641993        8.9779335222
  S         8.9549989993        6.1305332519       10.0965688307
  H         8.3442282098        8.9842498151        4.6223673593
  H         9.8500035839        6.6407594612        4.7163457250
  H        13.6235386921        2.8585668441       11.9312121066
  H         5.9583290786        4.4141103012       13.1054044414
  H        11.7549880645        4.0306860411       13.6811511706
  H         3.5053543361        4.2812547711       11.8801553401
  H        15.4128189098        5.5010715222        8.6781614710
  H        -0.9186375989       10.0811930872        9.8307378231
  O         7.9340431395        9.0251759629       11.6010059459
  O         8.9143801611        9.5597624086       10.6024861380
  H        11.5072474513       12.6524613104       11.2195317777
  H         8.6623686019        4.7140878199       14.0795075300
  H        12.7007668262        8.9909901528       13.3811343635
  H         9.6419485032        8.7135763460       13.3797208568
  H        13.7888296938       14.5405392671        4.5856188766
  H        11.1417881133       11.1265129013        7.3002093963
  H         7.6981363318       15.9857206167        9.4701269881
  H         7.0983671784        3.3441285290       16.6861963065
  H         6.9978491492        0.4236126409       15.9677036331
  H        11.9008378538        2.5013576917       10.7845424777
  H         7.4628937358        4.5909245031       19.6451886677
  H         8.4145420254        6.0051349988        1.9703506176
  H         4.9543065553       -0.8423109398       12.2507888162
  H         3.8806696645        1.8989992636       10.7312890779
  H         2.5116859995        5.8660448508        6.6231336808
  H         1.0897060923        5.4068239491        5.9095299315
  H         3.3767392797        2.0398736351        5.6665219724
  H         6.8372320703        4.3128189053        8.1147293973
  H        -1.1385026501       -0.9853265117       10.6734375032
  H         1.8684598652        2.5480298952        9.3333212011
  H         6.6392631314       14.2261646848        7.4462263950
  H         2.9854806731       12.1474981307       10.1269114301
  H        10.6568044266       13.1926101809        7.6500837071
  H         7.8686306542       11.7124146196        7.6794878545
  H         6.3677346196       11.3228191553        4.7372826542
  H         7.4124757161       12.9231854619       14.4562382622
  H         3.2798138154       11.0081130741       14.1028687053
     165
 i =     2650, time =     1325.000, E =     -5831.4339714961
  H         5.2599682862        3.4267739712        8.0399699654
  O         5.8514816834        4.2674700385        7.9809545287
  H         4.5096404337        6.9528577759        7.1549757824
  H         4.6283684271        5.3708086431        7.2046658153
  O         4.1425030008        6.1204674221        6.6447275258
  H        12.5508735153       11.4782045614        6.7443611044
  O        11.5305169956       11.6411362956        6.6268541104
  H        10.7969740770        8.4223987659       14.3847445599
  O         9.9939171528        7.8369713420       14.0529304923
  H         5.0358892842       15.6499985696        8.7453979496
  H         3.9562178144       15.1543698151        7.5658145156
  O         4.6514581765       14.8005332732        8.2663253063
  H        10.6780464615       -3.8209074141       14.8487625224
  H         9.8144171307       -3.4907916176       13.5251413014
  O         9.8971595348       -4.1933009842       14.2805758250
  O         1.5255564007        5.3793292283        6.7448680846
  H         9.3740675951        0.9822985586        8.0662848690
  H         9.7449495443        1.5149377807        9.5020593900
  O         9.0207920201        1.6742635577        8.7270780205
  H         6.3476912879       10.6235414915        6.4970588789
  O         5.9886677001       11.3450911596        5.8450994153
  H         4.8895375276       11.1534046264       11.6424445997
  H         7.2914730675        9.8300338239       11.6274897587
  O         5.8087849880       10.9439411163       12.0796337889
  H         2.7589210433        2.9146291956        6.5110375381
  O         3.2820132899        2.0445231644        6.5785126267
  H        13.1788498645       13.6526460081        5.6428928228
  O        13.9736600495       14.3175298902        5.7217169840
  H        12.1404749064        7.5300416585       13.4052336525
  O        12.8359033225        8.1215046670       12.9226303487
  H         8.6251128248        6.2420690512       14.7727130921
  O         8.1059995535        5.3356937125       14.7975892073
  H         7.6635685280        1.5378885884       14.9572044971
  O         6.8487539089        0.8993636349       14.9142409315
  H         8.8249708727       14.8234362113        5.0105182945
  H         9.9572404758       14.0719708872        5.9598929101
  O         9.7672626534       14.3885763327        4.9895778089
  H         8.0446436533        1.9203210833       12.2575142661
  H         9.6783960339        2.1319398958       12.5862700752
  O         8.7219229849        2.2456861516       12.9598340750
  H        11.8313990797        0.9505393962       10.5092908840
  O        11.0992045117        1.6480997182       10.8040805357
  H        10.7933807157        8.7711735435        8.6427727830
  H        11.0182760402        9.8932049113        9.8088564698
  O        11.3037241165        9.6347871351        8.8553025985
  H         3.9851501220       13.3250141507        9.8686402350
  O         3.5377717282       12.6543804432       10.5407397975
  H         7.8914581693       -3.1602411516       16.5695693525
  H         6.4549302934       -2.5607637860       17.0244023551
  O         7.2692864869       -2.3476892243       16.4202378913
  H         9.2081285788       13.8159479970        7.8863553533
  O        10.1441538498       13.6343477638        8.3216180445
  H         5.9722707803        5.0348758085       20.5089222517
  O         6.9859918838        5.1419848245       20.3428391470
  H        13.3241843822        0.3158191441        7.3586355071
  H        13.9122609324        1.2884636882        8.5417472441
  O        13.0241873406        0.8767445642        8.1912097217
  H        10.0666280306       11.8550515720       10.9283050832
  O        10.6172501285       12.4224398842       11.6005660842
  H         7.3660923542       13.9674945778       13.3348590297
  H         6.1006970131       11.8707223919       12.4494629839
  O         7.4407156049       12.9461791837       13.4336321266
  H         5.0351789285        2.6155129324       10.1534975493
  O         3.9862949026        2.7320289558       10.1003575908
  H         1.9377562336       11.2261853262       13.8805651527
  O         2.6621120902       11.8558436634       14.2844540630
  H         9.3243166795        6.9948125879        1.7995466432
  O         8.8845753044        6.4828319630        2.5888823197
  H        -2.1416450777       -0.3514535395        9.2883191275
  O        -2.1818645165       -0.7639541879       10.2660289206
  H         0.5374013362        3.2229484828        8.7757218008
  O         1.0703495601        2.5036599027        9.3279431706
  H         5.2383868716        0.6746351308       12.8700046298
  O         5.0858512184        0.1512286789       11.9768004961
  H         6.5150933771       15.2568708724       10.4275086137
  O         6.5605516279       16.1997384746       10.0204480264
  H         6.8870352020       13.1325804650        6.1720044464
  O         7.2801503808       13.8733697269        6.8211736780
  H         9.0023220589       10.6913858198        8.3955392651
  O         8.3939959709       10.9148440952        7.5908127694
  H         8.1585916655        4.2465721378       16.5559974947
  O         7.8952984374        3.7314578021       17.4481841537
  H         2.1680342699       12.7454219227        7.4799180404
  H         3.3842225147       11.3925416391        5.5011735966
  C         1.5253739814       12.0232465662        6.7940590576
  C         2.5221518287       10.9517405089        6.1794933267
  O         0.4441784832       11.3950517610        7.6281596269
  O         3.3847300002       10.2936306123        7.3761637946
  C         0.9594348595       10.3434143434        8.4937893055
  C         2.4522276681        9.9305438992        8.4737121271
  C         0.1747396123        9.6737524150        9.5807012392
  C         2.7333380149        8.8970429860        9.4630132124
  S         1.2457919059        8.5562516953       10.4774414544
  H         1.0201935783       12.6695477326        5.9644963688
  H         1.9431214796       10.0808307251        5.6500969464
  H         9.2246378731        9.7984937357        6.0761782620
  H        10.9693234684        8.4422661231        4.7069393794
  H         5.9154081969        5.9629725207       13.1052729639
  H        14.5440362683        3.7272695243       13.4138174358
  H        12.9069603464        5.7145617876       13.5472118679
  H         3.2833366394        5.4495395116       13.3547877210
  C         8.9902524552        8.7509905848        5.5831349805
  C        10.2387992826        7.7676762491        5.3649832354
  C         3.9345188683        8.0958887701        9.6368927436
  C        11.7817077476        6.0584924777        9.3969163253
  S         5.4023056162        8.6468347694        8.5530443561
  S        13.1798164822        6.3260869139        8.2015823974
  C         4.2457540581        6.9470449217       10.5081245288
  C        12.3384227529        5.4960077456       10.6497137979
  O         7.8608417055        8.0493550690        6.5238494640
  O         3.3024337915        6.4397038844       11.4362201844
  O        11.6229764718        4.9462182430       11.8133880391
  C        14.3963430978        5.6003000444        9.3464126988
  C         6.3981596586        7.1988415826        9.2582923897
  C        12.5076985071        4.7284405272       13.0703487059
  C         3.8547655688        5.2059395302       12.3513207571
  C        13.7992851105        5.3157410833       10.5848500170
  C         5.6933563264        6.5475344399       10.3404166311
  C        13.7954432647        3.9285516535       12.5430239859
  C         5.4547768879        5.1469849271       12.3847828319
  O        10.9608180020        7.2968652132        6.6145954971
  C         8.4551499116        7.3266916283        7.5917738113
  O         6.1331982767        5.3610878466       11.0069614971
  O        14.5776040139        5.0414787437       11.7727488885
  C         9.9808171968        7.1022251945        7.7143082100
  C         7.7969372836        6.9207049798        8.8631116561
  C        10.3501641122        6.4481926052        8.9809051461
  S         8.8913349397        6.1083221438       10.0788553551
  H         8.5882704267        8.9093361709        4.5012154480
  H         9.9647950080        6.8455041840        4.6732453815
  H        13.5653323599        2.9475396659       11.9416713339
  H         5.8677361455        4.0872936401       12.7209518464
  H        11.8240282734        4.1614217430       13.8676712398
  H         3.3357037089        4.2606023011       11.8803305345
  H        15.5204209316        5.7430511032        9.1225091017
  H        -0.9878810017        9.7723586404        9.6504056383
  O         7.9000068692        8.9995138558       11.4878802149
  O         8.8254903190        9.4541225740       10.5444945715
  H        11.2447895504       13.0226283628       11.0102770354
  H         8.4182386442        4.8916998166       13.9044060734
  H        12.5891271976        9.1187893658       13.0699206494
  H         9.5125505503        8.6970263815       13.7067709335
  H        14.1423718119       14.5533818890        4.7223318693
  H        11.0394421292       10.7567412484        6.9073314279
  H         7.5921440340       16.2310165096        9.5594832718
  H         6.9579076707        3.3569442659       17.2104578517
  H         6.7532035069        0.4976199574       15.8400170670
  H        11.3163045693        2.5968773087       10.4307460751
  H         7.1322404315        4.9235574439       19.3343671030
  H         8.2850502402        5.8031437084        2.0665413297
  H         4.3160730623       -0.4874027367       12.2668694015
  H         3.6652769206        1.7910814991       10.4571245144
  H         2.5259391419        5.7452234219        6.6205006480
  H         1.0969605893        5.6604966854        5.8433259528
  H         3.5194182775        1.8747090505        5.5976373636
  H         6.7935698787        3.9017438419        7.7939529942
  H        -1.1752667788       -0.7969627061       10.5278224834
  H         1.7172304853        2.1683711739        8.5735142890
  H         6.3925917552       14.3153549977        7.1836462913
  H         2.7489714380       12.2998366930        9.9540788428
  H        10.6047940362       12.9106052886        7.6766837266
  H         8.2840730750       11.9459130556        7.5552982514
  H         6.1206354160       10.9642113930        4.8905096583
  H         6.8889298951       12.8329710461       14.3072181506
  H         3.3590788560       11.1899085872       14.6753309382
     165
 i =     2700, time =     1350.000, E =     -5831.4501942946
  H         5.3601137571        3.4401144887        8.4539880445
  O         5.9103855739        4.0879979634        7.8455828756
  H         4.7114565048        6.8995167994        7.1192294973
  H         5.0571897304        5.3412383074        6.9373753801
  O         4.3012023125        6.0315974779        6.7266389489
  H        12.4236584933       11.6601923691        7.2963196632
  O        11.5512157071       11.6411289486        6.7322523464
  H        10.1646006207        8.2859121510       14.9160291948
  O         9.9116703305        7.6458535794       14.1311477520
  H         5.2956871986       15.5604094697        8.9308249509
  H         4.0041678968       15.4281234420        7.8934554659
  O         4.6851744233       14.8587815845        8.3989181897
  H        10.7559515775       -3.8561759887       14.7140867534
  H         9.5734252258       -3.6761653819       13.6302409987
  O         9.9032980118       -4.3354294355       14.3819783555
  O         1.3872562132        5.1953032813        6.6851368529
  H         9.0922752192        0.9119380160        7.9707013713
  H         9.7141916577        1.2676622715        9.4483056069
  O         8.9625907688        1.5958253885        8.7640296222
  H         6.9945851766       11.1394555213        6.6223829729
  O         6.1139074158       11.2730848255        6.0366207712
  H         5.2050379707       11.3146310824       11.5305340372
  H         6.9572280141        9.7029272884       11.2858158087
  O         5.8840542601       10.8232493926       12.1377650385
  H         2.8584985495        2.9030162378        6.4735776319
  O         3.3045378235        1.9438357227        6.4686463321
  H        13.1147152545       13.8220498830        5.1689656187
  O        13.7500129727       14.2279877356        5.8897645191
  H        12.1924365958        7.6418104145       12.5311277195
  O        12.9806431265        8.2651140898       12.7957305605
  H         8.8578526797        5.9425832004       14.7656001344
  O         7.9999194868        5.3294200581       14.7888791225
  H         7.6474948152        1.4473757996       14.5731048741
  O         6.7636895466        0.9398820144       14.7767027986
  H         8.9953054523       14.7743716515        5.8649718671
  H        10.3121737962       13.8216062327        5.5380979706
  O         9.7420953506       14.6036478567        5.1604588930
  H         8.1533410969        2.0410955406       12.0909892667
  H         9.7250440439        1.8615240270       12.6900641604
  O         8.7682633217        2.1776363821       12.9198418861
  H        11.5413115426        0.7669808546       10.6534866597
  O        10.9556573015        1.6375747605       10.8036552423
  H        11.0508070381        8.5942048207        8.9719045866
  H        11.0806337585        9.9673980699        9.8753139696
  O        11.4391485759        9.5478544845        8.9941226768
  H         3.9167046490       12.8937430662        9.7016737744
  O         3.4582979034       12.5055260351       10.5584654604
  H         7.8179430415       -3.0506803843       16.3829713035
  H         6.2288571832       -3.0156854505       16.6698192783
  O         6.9856132484       -2.4342681372       16.2700750612
  H         9.2075424639       13.5095582492        8.2986243629
  O        10.2381476696       13.5311743183        8.4178670669
  H         5.9304294932        4.9710801218       20.3404598397
  O         6.9480009891        5.1391670941       20.2554470130
  H        12.7088487783        0.6241667998        7.0284651293
  H        13.7691741546        1.4635246962        8.0154314755
  O        12.8965294677        0.8992460748        8.0095213330
  H         9.8111365776       12.1731827834       10.8991307706
  O        10.6165509487       12.4466388823       11.4956540813
  H         7.3456881402       13.9590437551       13.4828201739
  H         6.5129045052       11.6391407443       12.3890642512
  O         7.6090681570       12.9375748902       13.4243402262
  H         4.8087426965        2.4494989129       10.4175255702
  O         3.8851241710        2.7003490273        9.9923892185
  H         2.1482988842       11.1682953722       14.0758838839
  O         2.7760926417       11.9790733214       14.2076134670
  H         8.7596877220        7.0523317397        1.5696051728
  O         8.7707941636        6.4830761226        2.4335256163
  H        -1.9786341029       -0.3478798961        9.1537016850
  O        -2.2512016044       -0.8432079354       10.0471198248
  H         1.1204595029        3.6402649736        8.9510940589
  O         1.1692534388        2.6560307696        9.3358240348
  H         4.7336286523        0.4065203694       13.1180888746
  O         4.9218109987        0.0954092514       12.1593921657
  H         6.4996887458       15.5200935571       10.6901811456
  O         6.4618658020       16.2799892549        9.9493004334
  H         7.0283046995       13.3693454474        6.1080685469
  O         7.2575893829       13.9947701912        6.9031421713
  H         8.1797033729       10.6054881908        8.5991286264
  O         8.5715676116       11.1103830543        7.7521476695
  H         7.7413692624        4.3611128911       16.6246817309
  O         7.9079141884        3.8497617605       17.5309364062
  H         1.9003325918       12.8053119617        7.6383007069
  H         3.4558900668       11.8100376561        5.6994583917
  C         1.4208975766       12.0233763081        6.8709365030
  C         2.6490908776       11.1267911873        6.2348085742
  O         0.2998037682       11.1726463412        7.5558760782
  O         3.3371659152       10.5148404004        7.4445285467
  C         0.9719970848       10.3400845787        8.5097792417
  C         2.4099425152        9.8654479450        8.3499539474
  C         0.2337007721        9.5736684661        9.5423251276
  C         2.7597346932        8.8889511321        9.3893191457
  S         1.3143945423        8.6143257191       10.6490722171
  H         0.8318312746       12.6051540171        6.0427280488
  H         2.2694520784       10.2851161780        5.5162300038
  H         9.1710188450        9.8041142198        6.0551413250
  H        11.1497322283        8.3477396823        4.7751521282
  H         5.9448882562        5.7203099090       13.1487606675
  H        14.4336418895        3.8402159533       13.6534845185
  H        12.3358191585        5.7240638789       13.7078876105
  H         3.3018316953        5.3481532812       13.1768770645
  C         8.9263648638        8.7571180855        5.5780045385
  C        10.2477171704        7.8160610411        5.3237004939
  C         4.0803173738        8.2455293530        9.5282575145
  C        11.8201351650        6.0855991139        9.4742105946
  S         5.5922627317        8.7263039239        8.5470349569
  S        13.2493215242        6.4439629353        8.1900279543
  C         4.3050118232        7.0376975769       10.4013310644
  C        12.3671981224        5.4715088346       10.6966096977
  O         7.9311448316        8.1110393757        6.5230080458
  O         3.3858851714        6.5115876805       11.3597726603
  O        11.4546876619        4.9719381074       11.7450929945
  C        14.4939113282        5.8247019202        9.3857092988
  C         6.4339991042        7.1598823579        9.2021159529
  C        12.3324996288        4.7352928253       13.0902869749
  C         3.8334515777        5.2091802712       12.1067992993
  C        13.8827404968        5.4546942896       10.6429858936
  C         5.6568241015        6.4001132242       10.2006473874
  C        13.7798615703        4.1076033361       12.7171989951
  C         5.4130334251        5.0408950487       12.3313164195
  O        10.9142144146        7.3248298585        6.7388406586
  C         8.5623362604        7.4406873205        7.6376539640
  O         6.1864661870        5.2531805807       10.8811262003
  O        14.6722732919        5.0348131755       11.8550528166
  C         9.9882162399        6.9596660341        7.7359677091
  C         7.8204322383        6.9419415803        8.7738289546
  C        10.3948335222        6.3904505771        8.9970139943
  S         8.9230111750        6.0286116206       10.0662350900
  H         8.4160229609        8.9106009037        4.5329232110
  H        10.0415545592        6.8397988155        4.6997412941
  H        13.5846815420        3.0969930158       12.0951812330
  H         5.5517243008        3.8742812671       12.5468485439
  H        11.8354088523        3.8670940891       13.7453812574
  H         3.3400641932        4.2697799427       11.5925697145
  H        15.6152094352        5.6668964097        9.1638317186
  H        -0.9222001784        9.8158336210        9.6303411477
  O         7.7837278495        9.0513696626       11.4657016240
  O         8.7534098341        9.4121308901       10.4492992721
  H        10.8763464819       13.3610752184       11.0612281386
  H         8.3100763419        4.5418234278       14.1728502175
  H        12.6969359790        9.1602565489       12.3506827288
  H         9.2468956682        8.3128303191       13.6659928115
  H        14.0688990880       15.0883605793        5.3975949482
  H        10.9204691862       10.9841127781        7.2119515605
  H         7.4761054372       16.2500445038        9.4571301882
  H         7.1490173340        3.1309596930       17.5566868998
  H         7.0558741588        0.2877175710       15.5487039574
  H        11.5079230638        2.4321649599       10.4227650633
  H         7.2202638145        4.7438316437       19.3222124102
  H         8.0488564954        5.7685549296        2.2106828831
  H         4.0711627769       -0.4585668009       11.9565772287
  H         3.2046556850        2.0268188692       10.3830375830
  H         2.3424666007        5.6287131489        6.7941318190
  H         1.0146434301        5.6784545862        5.8510342023
  H         3.6534230713        1.9374757712        5.4768297640
  H         6.5222820897        3.4779983863        7.2859533262
  H        -1.4225090950       -0.7925905169       10.6710576677
  H         1.6011123227        2.2153498019        8.4852574823
  H         6.3223202655       14.0462968731        7.3767065244
  H         2.6260885791       12.0498643749       10.1242815704
  H        10.5585950771       12.6918958137        7.8690408958
  H         8.1128614950       12.0684735560        7.8049244014
  H         6.2631599905       10.5111448172        5.3343128650
  H         7.5157283417       12.7267895746       14.4428811657
  H         3.5568294167       11.6246401264       14.7889827662
     165
 i =     2750, time =     1375.000, E =     -5831.4491482248
  H         5.3445685988        3.4682873642        8.4701763331
  O         6.0327630544        3.8258197307        7.7503527441
  H         4.8076097961        6.8853332011        6.6303802319
  H         5.0621326968        5.3775532365        7.1793198253
  O         4.3409069845        5.9662452137        6.7097722732
  H        12.5534908942       11.7922311401        7.2103815285
  O        11.6033048017       11.5834973808        6.8642868273
  H         9.5262324141        8.2491199889       14.7684599425
  O         9.7983916296        7.4009104068       14.2331945392
  H         5.3521694817       15.1439659783        9.2169834668
  H         4.3815523810       15.7186534098        8.0355794448
  O         4.6840200796       14.8017626016        8.4628828815
  H        10.9034146782       -4.2769601068       14.3661726975
  H         9.5260235591       -3.8156534276       13.6634954673
  O         9.8638729402       -4.3669723222       14.4870156654
  O         1.3410806796        5.0029075546        6.6899379329
  H         9.2287626009        0.8902939603        7.9492781466
  H         9.7442275395        1.7836757175        9.2402434125
  O         8.8659263672        1.4827243015        8.7289737246
  H         7.2328097277       10.8669723883        6.4556310760
  O         6.2591734206       11.1885963773        6.1490679876
  H         5.1678654772       11.2618578329       11.6091318100
  H         7.1409995501       10.0136551896       11.5885737913
  O         5.9505565596       10.7905585187       12.1415729550
  H         3.2245506349        2.9656184863        6.4269554145
  O         3.2749690709        1.8957716929        6.3701723890
  H        13.1258123382       13.9325185097        4.9906329347
  O        13.5213771588       14.1349080361        5.9313918157
  H        12.5035438459        7.9295861924       11.8660909444
  O        13.0382720056        8.4399732442       12.5999773875
  H         8.5831235497        5.9981702897       14.4289237459
  O         7.9046125754        5.2501861177       14.7591713591
  H         7.4242823697        0.9285450557       13.8665307807
  O         6.6863668008        0.9360880424       14.6374933181
  H         9.2065176918       14.5903915698        6.2045635201
  H        10.3818523168       13.9527651065        5.2558271749
  O         9.7614831604       14.7735911679        5.3479107264
  H         8.2455295927        2.6645069916       12.1479134397
  H         9.6880924996        1.8484169711       12.4071150643
  O         8.7902876125        2.1471916588       12.8691529736
  H        11.3866842264        0.6389681158       10.7236164484
  O        10.8893743980        1.5632450965       10.8227531243
  H        11.1886817647        8.7627642975        9.6732700289
  H        11.1481681124       10.4122725726        9.6528224482
  O        11.6300286360        9.5966316988        9.1948483447
  H         3.3512888722       12.7830828456        9.5885198072
  O         3.4647190817       12.4017674174       10.5497177273
  H         7.6018423856       -2.8846105189       16.6790826025
  H         6.0967441717       -3.3335474825       16.2488298445
  O         6.7696213615       -2.5464245129       16.1489178287
  H         9.2891422082       13.7379463892        8.4198907157
  O        10.3021631307       13.6488530522        8.6227891778
  H         5.9983899119        4.9551940410       19.7490766569
  O         6.9216131613        5.1333606886       20.1829354523
  H        12.5155962162        0.3803333837        7.1573527322
  H        13.2158201588        1.8720960183        7.2565547551
  O        12.7806492948        1.1285283560        7.8371194322
  H         9.6629716493       12.5677558433       10.9331464016
  O        10.5786169922       12.4214761282       11.4092807232
  H         7.1142753981       13.6533659704       12.9999748481
  H         6.3915245663       11.5905812422       12.6886042358
  O         7.7646074536       12.9152180840       13.3786382975
  H         4.1223472656        1.8024243229       10.4379691018
  O         3.9070809418        2.6725917666        9.9319844864
  H         2.4247306355       11.1848073297       14.0608499399
  O         2.8814418238       12.1087205580       14.1469490235
  H         8.4298107530        6.9816659849        1.3969805548
  O         8.6279622265        6.5195098441        2.3024495883
  H        -2.1888893227       -0.2722493247        9.2482771138
  O        -2.3416179071       -0.9506965361       10.0245095417
  H         1.2696209594        3.7662907928        9.1518145929
  O         1.1449055148        2.7530126988        9.2587668017
  H         5.0640652924       -0.1901451886       13.3054977044
  O         4.6858899775        0.0353036189       12.3377787834
  H         6.5103494182       16.0816127225       10.9702310320
  O         6.4644064137       16.3917930970        9.9767511273
  H         6.8797628811       13.5361696794        6.2276589972
  O         7.2255112896       14.0673438950        7.0545407389
  H         8.2786762439       10.5157152517        8.6470695702
  O         8.6047948834       11.2907718081        7.9944160624
  H         7.7650180533        4.5955931002       16.8052192734
  O         7.8576337680        3.9653474772       17.6337317820
  H         1.4658601593       13.0259063313        7.6207633875
  H         3.4253641145       12.1594584432        6.0551232213
  C         1.2451907034       12.1476096288        6.8233451814
  C         2.6217904488       11.3649715342        6.4013761833
  O         0.2325751754       11.0494485475        7.3769836752
  O         3.3063709652       10.5330359862        7.5857812158
  C         0.8196883496       10.1782663100        8.3656741408
  C         2.3556264377        9.9265665845        8.4312203262
  C         0.1851383413        9.6930529420        9.6567079769
  C         2.8109459102        8.9840830058        9.4857396969
  S         1.4034730903        8.6421494975       10.6961270795
  H         0.6381576014       12.6040501322        5.9278492233
  H         2.4057705659       10.5792605583        5.5675669448
  H         9.2917346673        9.7917865537        5.9981691113
  H        11.1383637477        8.1429409619        4.6385147475
  H         5.7610667984        5.8516796719       12.8639672232
  H        14.2589446090        4.3005203132       13.9662325835
  H        12.1762311130        5.6773868221       13.6282831353
  H         3.2050523636        5.0392128667       12.8929379326
  C         9.0629371807        8.7280698875        5.5625587505
  C        10.2666325992        7.7665966244        5.3187065107
  C         4.1619210111        8.2993386517        9.6326378482
  C        11.8956741175        6.0469376778        9.3361649066
  S         5.6947379127        8.7149289172        8.5602371701
  S        13.3140714505        6.5195641406        8.2353427585
  C         4.4260379489        7.0809833948       10.4382269529
  C        12.4103300510        5.5189549399       10.6534005165
  O         7.9802750993        8.0772847017        6.6138077247
  O         3.4208238952        6.6671968848       11.3200254438
  O        11.5200236534        5.0883562695       11.6456959180
  C        14.5368343106        6.0267762682        9.5627011009
  C         6.4887308428        7.1547983203        9.1454605301
  C        12.1611042370        4.7163279896       12.9623353825
  C         3.7533642962        5.2183620570       11.8546752583
  C        13.9031067491        5.5208333255       10.7700286812
  C         5.6847253161        6.3562099611       10.1215419563
  C        13.7479987650        4.2001783114       12.9163830144
  C         5.4060329787        5.0312094664       12.0836665513
  O        10.9749574257        7.4351831028        6.6278787216
  C         8.6597208112        7.3774104985        7.7185462309
  O         6.1091661589        5.1785205088       10.7748076747
  O        14.6661222944        4.9947410719       11.9130751720
  C        10.0894195198        7.0107288813        7.7064488835
  C         7.9324558231        6.8581646126        8.8847307502
  C        10.4721508551        6.2556981404        8.8877438980
  S         8.9833225738        5.9169172944       10.0506948199
  H         8.3916650065        8.7734411527        4.6036073858
  H         9.9854201203        6.7608056016        4.7945730742
  H        13.9040059990        3.1028069850       12.5051592541
  H         5.5971611785        3.9238520693       12.4770799730
  H        11.4618607126        3.9136580794       13.5154221517
  H         3.3912495386        4.4188156341       11.0677008673
  H        15.6276632739        6.3587789295        9.3498661285
  H        -1.0034685240        9.5831604547        9.8613550349
  O         7.7284775891        9.0330272688       11.4613728880
  O         8.6172688130        9.4428753588       10.3350203598
  H        11.1992933035       12.5842972016       10.5873042100
  H         8.4150512917        4.3902283756       14.4788544152
  H        13.4843237567        9.2275561102       12.0951555402
  H         9.5759991901        7.7668207103       13.2687247784
  H        14.2497602524       14.8408611726        5.7011966517
  H        11.3809401243       10.6468086497        7.2519119021
  H         7.4979425888       16.3219697332        9.6171682254
  H         7.7620322897        3.0527278355       17.1621976728
  H         7.1380673270        0.2527055901       15.2840460398
  H        11.6233419310        2.2854030807       10.7090330238
  H         7.5446352291        4.6986695453       19.4606918105
  H         8.2303178543        5.5758998724        2.1392631466
  H         4.3491076922       -0.9023479335       12.0075225495
  H         2.8707259845        2.7369997059        9.9824288576
  H         2.3266416074        5.3603465234        6.5531140257
  H         0.8196987532        5.3186497769        5.8499423635
  H         3.7809728361        1.8402714341        5.4653764507
  H         6.2410390260        2.9922930501        7.1383667736
  H        -1.4174328958       -1.0813113857       10.4574299151
  H         1.5646657108        2.4163864169        8.3696623594
  H         6.3605415511       14.5216782384        7.4065449608
  H         2.8034252359       11.6097681742       10.5632030379
  H        10.5746277219       12.9967277542        7.8509437206
  H         7.9608480304       12.0540435199        8.2848208020
  H         5.8679627952       10.2793347933        5.8281098537
  H         7.3803498605       12.7812055674       14.3581422964
  H         3.8726149222       11.9016428308       14.3538488475
     165
 i =     2800, time =     1400.000, E =     -5831.4397763707
  H         6.0931647787        3.2013300576        8.6858471313
  O         6.0940317695        3.5669198720        7.7134320174
  H         4.8930160606        6.6435191575        6.2909609525
  H         5.0059297901        5.1086142491        6.8857234656
  O         4.3085265273        5.8739336853        6.6708335637
  H        12.6312862943       11.7596813962        6.5414590668
  O        11.7183621509       11.5301248056        7.0019848674
  H         9.4771961774        8.2525524670       14.2680328882
  O         9.6406799363        7.2117747677       14.2399529449
  H         5.1666494131       15.2790933968        9.2627202899
  H         4.0724592808       15.4693677401        8.0576962686
  O         4.6864122690       14.7239894921        8.4893393396
  H        10.6549762092       -4.8990401030       14.2047331533
  H         9.5592192566       -3.8135016659       13.7314857031
  O         9.8326928737       -4.3822986146       14.5545200431
  O         1.3971293267        4.7993627514        6.7311340233
  H         9.3671819724        0.9230953558        7.8981139762
  H         9.5462446090        1.6926854619        9.3248102287
  O         8.8419512692        1.4461801469        8.5999317691
  H         6.9801237223       10.6792110670        6.9373336824
  O         6.3957051966       11.0818664677        6.1798859104
  H         5.4648936492       11.2739938113       11.3142770812
  H         7.0010550302        9.6061947193       11.5509742496
  O         5.8827428920       10.9046137188       12.2114675186
  H         3.3859003558        2.8746422568        6.3224468640
  O         3.2483064201        1.8741417204        6.3081944774
  H        13.1205907386       13.9571095314        4.8718609290
  O        13.3141403782       13.9894004048        5.8883143643
  H        12.8913220778        8.4411509176       11.3555074481
  O        13.1004382223        8.6109445953       12.3619910573
  H         8.4218652009        5.9446691448       14.6280459803
  O         7.7876674242        5.1064273623       14.7166561826
  H         7.4671762107        1.4133586845       14.1701575256
  O         6.6106132674        0.8363463010       14.4287186162
  H         8.8463181263       14.5995691309        5.7469543366
  H        10.3201307856       14.0411724191        5.2803944536
  O         9.8226934107       14.9116813646        5.5531206866
  H         8.5674174768        3.1374175683       12.4784320106
  H         9.4092427284        1.8024383696       12.0175225868
  O         8.7776151000        2.1680985172       12.7788754520
  H        11.3078625118        0.5076025182       10.7580647986
  O        10.8857872306        1.4653201938       10.8841709187
  H        10.9596485251        9.1120434305        9.6937444643
  H        11.3432108293       10.6554051831        9.5710424829
  O        11.7848280311        9.7099420615        9.4939039295
  H         3.5401822456       12.5680467239        9.5816300356
  O         3.5370526955       12.3150968675       10.5923446696
  H         7.2697195370       -2.8383750074       16.7935327272
  H         6.0367154954       -3.5141417260       15.9761049106
  O         6.5988839549       -2.6499487323       16.0314965050
  H         9.2922946245       13.9237325040        8.6798022953
  O        10.3300247091       13.8777714107        8.7546002207
  H         6.0125510125        5.1266541806       19.6249627410
  O         6.9277073996        5.1228368284       20.1102643373
  H        12.1907368060        0.6725786056        7.0743409874
  H        12.6326565169        2.2441501251        7.1344956748
  O        12.6066531282        1.3937502008        7.7151832418
  H         9.8076685131       12.9887438961       11.0720055354
  O        10.5284730478       12.2832839800       11.3226644071
  H         7.7012139562       13.7980330157       12.9088732861
  H         6.7052562082       11.5493086952       12.4083247057
  O         7.7866856966       12.8389506314       13.2783149681
  H         3.9116686843        1.6825428183       10.3774646953
  O         3.9135033564        2.6009645313        9.8823048026
  H         2.5636370794       11.3007419459       13.9539972927
  O         3.0311865820       12.2202655242       14.0776284208
  H         7.9738745665        6.9034524136        1.3650636311
  O         8.5014815478        6.5655556845        2.1925474712
  H        -2.2643738742       -0.4461660133        9.1775202006
  O        -2.3278188901       -1.0081645680       10.0525696949
  H         0.2632028819        3.5484237542        9.1904898537
  O         1.0848975364        2.9173836134        9.0970729160
  H         4.9981012233        0.0764169363       13.3790181083
  O         4.5283681753       -0.0655794928       12.4534599639
  H         6.5309054370       16.0600002399       11.0959682703
  O         6.4666683919       16.4724598976       10.1508029582
  H         6.9063066104       13.3099615005        6.6334570857
  O         7.2130855090       14.1226066579        7.2303930755
  H         8.5265997695       11.0615901822        9.2025952005
  O         8.5559499915       11.3988764164        8.2127637533
  H         8.0144350013        4.7696714605       16.9102321339
  O         7.8084483244        4.0708961392       17.6558019614
  H         1.1233089101       12.7991118488        7.8380346089
  H         3.3072175237       12.5009320393        6.4198109032
  C         1.1319357736       12.0212553955        6.9124559446
  C         2.6031022559       11.5508382393        6.5371281967
  O         0.1901013242       10.8669054145        7.3187097112
  O         3.2151309756       10.6388643572        7.5967873248
  C         0.8679611877       10.2665312151        8.4671605325
  C         2.3611064865        9.9823575078        8.4728161731
  C         0.1877754196        9.6982768807        9.6457984388
  C         2.8805011210        9.1754486562        9.5721275494
  S         1.4026034751        8.7337928445       10.6840804495
  H         0.6787422435       12.5803800096        5.9857478023
  H         2.5471209013       10.9781970751        5.5175776456
  H         9.5404019541        9.6398895989        6.0738855978
  H        10.9339045461        8.0724006380        4.4989729574
  H         5.5868596354        5.8586545008       12.7028906315
  H        14.1638000004        4.4654160791       13.9767345090
  H        12.1073712941        5.8016388735       13.6887002872
  H         3.0363895812        4.8213996195       12.6317830674
  C         9.0440783632        8.6782452198        5.6268441213
  C        10.2002011282        7.6389178023        5.2971917424
  C         4.2063141271        8.4399732126        9.6807871814
  C        12.0160461751        5.9827401628        9.2303881295
  S         5.6779988313        8.7033261229        8.5544886560
  S        13.4817038425        6.5849683842        8.3008679114
  C         4.4123762565        7.2090779245       10.4650643690
  C        12.4454208446        5.5360345048       10.6133964946
  O         8.0672800673        8.1099215015        6.6483496527
  O         3.4707165701        6.7181071602       11.4100405447
  O        11.5090085449        5.0428229126       11.5569070139
  C        14.6566886607        6.1746751010        9.6948934555
  C         6.5728006041        7.0799125645        9.1087416733
  C        12.1544027039        4.8289785547       13.0407242513
  C         3.6769002552        5.2034841973       11.7100836314
  C        13.9379348606        5.5200194645       10.7830767504
  C         5.6875793062        6.4678729843       10.1502262897
  C        13.6182199159        4.2681407496       12.9530231682
  C         5.2363065653        4.9854115350       11.9936994802
  O        11.1811307178        7.4827398815        6.6120510449
  C         8.7446372733        7.2934070260        7.6209749779
  O         6.0496943425        5.1799063878       10.5672126934
  O        14.5358914504        5.0813644050       11.9934753635
  C        10.1954570905        7.0527753037        7.6700687685
  C         8.0122059925        6.8297318971        8.8159908089
  C        10.5772895578        6.2203527498        8.8335407923
  S         9.1520341271        5.7839804940        9.9894531343
  H         8.2766531756        8.9339815429        4.8020992872
  H        10.0282473197        6.5540094738        4.9471880524
  H        13.7494616433        3.1360953078       12.6344916707
  H         5.4457441998        3.8863614903       12.3900759681
  H        11.4153393238        3.9903797154       13.5023049269
  H         3.4777386603        4.5288985151       10.7609779299
  H        15.7423231807        6.1726429567        9.2917974290
  H        -0.9369096181        9.7688769780       10.0397342797
  O         7.8284811822        8.9494032664       11.4285571182
  O         8.4813187535        9.4258172810       10.2797294020
  H        11.2674255317       12.7789468191       10.7455405992
  H         8.4533918242        4.3419012771       14.4672030901
  H        13.8336161300        9.3494053460       12.3620494946
  H        10.2238941249        6.9767068740       13.4208513726
  H        14.2948839522       14.3334303604        5.9093751597
  H        11.8579475740       10.5594010361        7.3956917441
  H         7.4407190640       16.2746824465        9.6989451071
  H         8.2598319709        3.2132166667       17.2809638002
  H         6.9609242664        0.3663120632       15.2800447153
  H        11.7016822606        2.0958632114       10.7634296092
  H         7.5148089595        4.5962835495       19.4232471536
  H         8.1153683652        5.6048110317        2.2719715544
  H         4.0887108556       -1.0107805530       12.5891922494
  H         3.0517486153        2.6825497337        9.3116578784
  H         2.0434789416        5.6120720105        6.5693112068
  H         0.7383836108        4.8064203446        5.9282329571
  H         3.7347167018        1.6408913053        5.4230778563
  H         6.2331156637        2.7432193458        7.1413222111
  H        -1.3857383906       -1.0702547312       10.4912835467
  H         0.9582528027        2.3746526328        8.2325351640
  H         6.3314851215       14.4055704924        7.7182318514
  H         2.8034168667       11.5669019487       10.6526112117
  H        10.4357761702       12.9088820848        8.4175582230
  H         7.8110485733       12.1280401257        8.2306488544
  H         5.5564254387       10.5019304497        6.3982181116
  H         7.3387975607       12.8907114829       14.2353921053
  H         3.9652522844       12.0834065940       13.6234858126
     165
 i =     2850, time =     1425.000, E =     -5831.4467604290
  H         5.8771206483        3.2001025364        8.6581308720
  O         6.1486251897        3.3636540861        7.6745906703
  H         5.0708524886        6.2294303736        6.1803846455
  H         4.7194570210        4.9313599648        7.1337904144
  O         4.2699306255        5.7504616831        6.6331267158
  H        12.5360337221       12.0665117269        6.6472992296
  O        11.8265123287       11.4503217763        7.1041225233
  H         9.1041775887        7.9956109184       13.9001778480
  O         9.5682600219        7.1143963023       14.2033595617
  H         4.8800919614       15.4752117856        9.2138403717
  H         4.2238923381       15.2199651695        7.7702762357
  O         4.6511360546       14.6837123126        8.5348907861
  H        10.7835099532       -4.6432107360       14.2726365235
  H         9.5656921731       -3.5894649752       14.0407913234
  O         9.7963378835       -4.4770788320       14.5360489652
  O         1.4653952080        4.6314999329        6.7643853364
  H         9.0676060124        1.0319470814        7.5181678213
  H         9.7230126070        1.4341018050        9.0310569075
  O         8.8713380211        1.4883085489        8.4534191682
  H         7.0614863339       10.9147843747        7.0807556691
  O         6.5059754849       10.9750573650        6.2142838416
  H         5.0413680525       11.2797875081       11.5655930593
  H         7.2751428158        9.5871028603       11.7455433987
  O         5.8476351338       11.0213309382       12.1852906579
  H         3.0383999673        2.8229199029        6.4729006731
  O         3.2120773361        1.7975140484        6.2824919463
  H        12.9979320320       14.2332151567        4.8621985259
  O        13.1239733566       13.7950401146        5.7994340294
  H        12.6305508043        9.3748774350       11.4870471453
  O        13.1666662467        8.7305869836       12.1255597826
  H         8.2236970069        5.7788671957       14.4363496551
  O         7.6788283884        4.9137119767       14.6837529768
  H         7.2745764615        1.4659463482       14.1489841261
  O         6.5983079924        0.7048914485       14.2334876304
  H         8.8351131848       15.0655347032        5.6274962887
  H         9.9972060612       14.0880097741        6.1271018936
  O         9.8800116783       15.0536432803        5.7409054450
  H         8.3738588468        3.0037531977       12.0566932546
  H         9.6448887809        2.0221306119       12.2732331763
  O         8.7382935983        2.2828181854       12.7317358767
  H        11.2295090604        0.4966767405       10.3943336160
  O        10.9112930852        1.3342422889       10.9491225509
  H        10.8645783449        9.5176172560        9.6314513993
  H        11.5680420369       10.6632264083       10.3522951831
  O        11.8515918466        9.8235437250        9.7904266096
  H         4.0543463864       12.7994128649        9.8685231000
  O         3.6635898358       12.2570423095       10.6834520702
  H         7.1477929932       -3.1707051191       16.5062880356
  H         5.7578026807       -3.4501688840       15.6625793523
  O         6.4481625306       -2.7071077590       15.8955867153
  H         9.3815504072       14.2769043527        8.3690951396
  O        10.2794455111       14.0864077136        8.8601630008
  H         5.9042319055        5.2173473293       19.8702218601
  O         6.9075958667        5.1340962875       20.1017233484
  H        11.6385596083        1.0820428328        7.1699206038
  H        12.0266734741        2.6154027293        7.5469119316
  O        12.4153894861        1.6426717521        7.5735404762
  H         9.5946481786       12.5947178184       11.3564956886
  O        10.5237465069       12.1316281991       11.2406077013
  H         7.7507049407       13.8300357036       13.3271032170
  H         6.3001989219       11.8998220345       12.5355666243
  O         7.8154418119       12.7902134757       13.1761412887
  H         3.7808475035        2.0637328115       10.7479105246
  O         3.8915242994        2.4810910149        9.7973957983
  H         2.4265381052       11.6885270032       14.0012013338
  O         3.2683593531       12.2863885370       13.9570112767
  H         7.9172282432        6.6625250061        1.1976163326
  O         8.3631002402        6.6332986597        2.1420508258
  H        -2.4328729572       -1.0151318194        9.1390307146
  O        -2.1867861081       -1.0230493750       10.1520100905
  H         0.1396072735        3.5800939642        9.3665567145
  O         0.9097277088        3.0256422121        8.9258159267
  H         4.8400045417        0.3722591530       13.2718524447
  O         4.4035789791       -0.1647837787       12.5086899846
  H         6.5061788321       15.9267772552       11.2705187914
  O         6.4768820015       16.4652557032       10.3516727757
  H         6.8926535628       13.2724454611        6.7550522747
  O         7.1963369920       14.0604784772        7.3589131545
  H         8.0248912363       11.2656603927        9.3128398387
  O         8.4753587541       11.5033361952        8.4213751537
  H         7.6037915464        4.3915492541       16.5948725864
  O         7.8169980572        4.1487834484       17.6047022034
  H         0.8662881379       12.7740209578        7.9240144392
  H         3.2080606692       12.7382947367        6.5109579671
  C         0.9768048055       12.0380531776        6.9887700306
  C         2.5613913780       11.7426850714        6.5013995054
  O         0.2343737680       10.7275128478        7.3652805280
  O         3.3450764067       10.7597724051        7.5311791489
  C         0.9522664410       10.2177775064        8.4956107447
  C         2.4524109784       10.1426564751        8.5284947935
  C         0.1981095563        9.6944061130        9.6450948603
  C         2.8856519114        9.2355544175        9.6027344393
  S         1.3843054894        8.8342956080       10.7696664355
  H         0.3872010008       12.5255347499        6.0970845281
  H         2.5179204276       11.3016618031        5.4214743218
  H         9.4760319055        9.7194319649        6.0836314566
  H        11.0312114512        7.7613193534        4.4409472243
  H         5.5270290243        5.3297940850       12.8658396575
  H        14.1072203475        4.0912209940       13.9468432142
  H        12.1240529390        6.1592427306       13.3572533591
  H         2.9617886029        4.9241513442       12.5654406229
  C         9.1452399713        8.7282584020        5.5847130411
  C        10.2676372453        7.6122111233        5.3195849198
  C         4.2046682957        8.4924238720        9.7215915696
  C        12.1124898727        5.9693210280        9.3081039457
  S         5.6625874749        8.7455013299        8.4827837894
  S        13.7136501569        6.6502205348        8.3122083982
  C         4.4614969025        7.2944973486       10.5301129389
  C        12.4852715209        5.3578466391       10.6328025794
  O         8.0896094798        8.0796607643        6.6729198996
  O         3.5022029694        6.7802453667       11.4685727752
  O        11.4710234002        4.8981751613       11.5703735454
  C        14.7348321844        6.0141222579        9.7140587265
  C         6.5937422628        7.1756094065        9.1133392254
  C        12.1141394360        5.0433102792       13.0010171469
  C         3.6098738637        5.2069559393       11.6082847686
  C        13.9620007398        5.5895291729       10.8647971353
  C         5.6723601069        6.4854051237       10.1074553721
  C        13.5457625258        4.2816026780       12.9338153662
  C         5.1650528039        4.7923250696       11.8790412803
  O        11.1113326883        7.4406835678        6.5658733897
  C         8.8134066553        7.3193307310        7.6892629469
  O         5.9504941831        5.1887922442       10.6547303526
  O        14.5767515811        5.2286582229       12.1505950282
  C        10.2207520824        7.0088226324        7.6207967133
  C         7.9728912994        6.6946507162        8.7204567563
  C        10.7797435302        6.3530549187        8.8150587608
  S         9.2451773408        5.7311992249        9.8152191133
  H         8.4187444506        8.8312529422        4.6956560572
  H         9.7319854947        6.5864761509        5.0543518268
  H        13.3760402050        3.2830781796       12.3025125535
  H         5.2512597974        3.6009707335       11.8981510213
  H        11.3287961585        4.4095775285       13.6698166696
  H         3.2903344655        4.6767767835       10.6001405054
  H        15.8943898447        6.1343529902        9.7658565279
  H        -1.0209225356        9.5546574764        9.6389242078
  O         7.8852340475        8.8251671524       11.4670951581
  O         8.4243747594        9.3909846224       10.2526296077
  H        11.1584390446       12.9029343471       11.5435333400
  H         8.3351644301        4.1530710640       14.4186485878
  H        13.6058501318        9.3681173929       12.8117053490
  H        10.0417401717        6.6918218989       13.3805229411
  H        13.8359701441       14.4083668857        6.2458590184
  H        12.4139003560       10.7355010192        7.5758137906
  H         7.3944064179       16.1509214849        9.8589706209
  H         8.6012701039        3.4743730684       17.5753866122
  H         6.3596492746        0.7470237163       15.2589974053
  H        11.5951837439        2.0481705909       10.6356290831
  H         7.3494948844        4.9402486744       19.1717242017
  H         8.1241862398        5.6578394390        2.3949209615
  H         3.4755077957       -0.3940298913       12.8763436912
  H         2.9101487452        2.6554739632        9.4322274532
  H         2.3995933189        5.0051066941        6.4876001922
  H         0.9140960537        4.6415945933        5.8889073720
  H         3.6257326563        1.8489944407        5.3419037071
  H         6.6382815380        2.4671214355        7.4247055428
  H        -1.2781401891       -0.5396823959       10.2626881153
  H         0.5970542923        2.6944658444        7.9802192377
  H         6.3580255776       14.4926972794        7.8398536657
  H         2.9806038413       11.6156838938       10.2499507161
  H        10.6094262601       13.1183139338        8.5596896162
  H         8.5116790701       12.5397562215        8.4420657666
  H         5.5752926869       11.0887574608        6.6503488049
  H         7.5411355006       12.3668773690       14.1061044623
  H         3.7935328445       11.9845811135       13.1086696803
     165
 i =     2900, time =     1450.000, E =     -5831.4630900949
  H         5.4793763824        2.8543168778        8.4047004077
  O         6.1648576423        3.2127467832        7.6726938094
  H         4.6769635222        6.1064138290        5.8931156389
  H         4.9617928146        4.8352786845        6.9599392911
  O         4.2611139870        5.5479754279        6.6593876853
  H        12.4704110716       12.0317594313        6.6478134198
  O        11.8918506756       11.4090991844        7.2344786635
  H         9.2868808302        8.0243561213       14.3216026859
  O         9.4911305778        7.0453926078       14.0733504928
  H         4.6034935284       15.3955862321        9.3222130713
  H         4.1258716906       15.2676959409        7.8089585284
  O         4.5985293286       14.6869948229        8.5473327534
  H        10.7834005929       -4.5933908492       14.5176770516
  H         9.5372896639       -3.7224577691       13.8920934835
  O         9.7410007497       -4.5684666417       14.4728217886
  O         1.6041614258        4.5169817569        6.6531455948
  H         9.0677007936        1.4611112715        7.3061339616
  H         9.7335233690        1.7484929151        8.8771036542
  O         8.8315002377        1.6313380620        8.3212045491
  H         7.3140437431       11.2453724111        6.9929355032
  O         6.6232510511       10.9988638114        6.2510388813
  H         5.1967462453       10.9872553659       11.3284051714
  H         7.0846176035        9.5077915700       11.7319649274
  O         5.8249185345       11.0416179369       12.1357217304
  H         2.3921252236        2.2842690026        6.6688456335
  O         3.1600068724        1.6629968833        6.2638536124
  H        12.3252741261       13.9447588316        4.9661086320
  O        13.0126257559       13.7170152962        5.7113880322
  H        12.3036472379        9.0991130108       11.6707693901
  O        13.2574392029        8.8381233390       11.9863401986
  H         8.2164340051        5.4933792015       14.6894348751
  O         7.5746354394        4.6631698530       14.6322365950
  H         7.2939053902        1.2991341215       13.7274685376
  O         6.6088024316        0.5738297630       14.0703275884
  H         9.0473866685       14.9942165616        5.4160659048
  H         9.9639233589       14.2878782156        6.4724598048
  O         9.9163509627       15.1962367012        5.9490022342
  H         8.0492845279        2.1164699363       11.9438450461
  H         9.4536290545        1.8074556024       12.6272703918
  O         8.6792042274        2.5042066985       12.6917650927
  H        11.5326177020        0.4071701032       10.7858637480
  O        10.9340475569        1.2518786305       10.9609760676
  H        11.1757684858        9.3410910753        9.5411942306
  H        11.1930919609       10.8308314593       10.0808140190
  O        11.8112723254        9.9845719549       10.0860623575
  H         3.9887357983       13.2781860350       10.7012338552
  O         3.7909429256       12.2596072719       10.7491021621
  H         6.5410584592       -3.6978004965       16.1667045501
  H         5.3598834692       -2.8553187682       15.3654254319
  O         6.3537736464       -2.7849227710       15.6990697422
  H         9.2880083023       14.4770426836        8.6751571915
  O        10.2843827321       14.1834908391        8.9049300764
  H         5.8538913568        5.2770958625       20.3244925255
  O         6.8603797452        5.1828034537       20.1065426301
  H        11.3006799403        1.4347928517        7.1299249060
  H        11.8715486177        2.7826660388        7.8560271382
  O        12.1829439896        1.8893871893        7.4440470709
  H         9.6194565280       11.7352286295       11.6249545246
  O        10.5713449248       11.9902178798       11.2792179264
  H         7.4836130307       13.7649897855       13.4002425044
  H         6.4531782762       11.8716144608       12.0029406826
  O         7.8841079057       12.8147866355       13.2111863572
  H         3.9647814684        1.9333502609       10.6481784250
  O         3.7604512416        2.3576327954        9.7247237938
  H         2.5086605035       12.1005951942       14.0695055360
  O         3.4917269684       12.3493936169       13.8636620226
  H         7.8836626190        6.4545537019        1.2030340576
  O         8.2409378847        6.7140698652        2.1546324269
  H        -2.4957068329       -1.4540504820        9.4951068272
  O        -1.9651775703       -1.0093754821       10.2594742170
  H         0.5463865558        3.8259404699        9.4731936954
  O         0.6717230604        2.9951253738        8.8719731806
  H         4.9943845405        0.0762939012       13.1795074387
  O         4.2466253051       -0.1557430692       12.4797696974
  H         6.4976618002       15.5149290819       11.0848090271
  O         6.5388929998       16.4204522427       10.5799660622
  H         7.0379051105       13.2397304747        6.7257148452
  O         7.2382981702       13.9970047442        7.4026709460
  H         8.0481508843       10.8132325747        9.2789519501
  O         8.3851160660       11.5693176605        8.6108041763
  H         7.8372958544        4.3246563644       16.4296091883
  O         7.8218551450        4.1762435974       17.4770274360
  H         0.8761063865       12.8892820142        7.8583563755
  H         3.0242524771       12.8476912057        6.5623840200
  C         0.9496085858       12.1276605896        6.9566657779
  C         2.4299344589       11.8186635601        6.5463837478
  O         0.2953784594       10.7940036117        7.2953764958
  O         3.2911569016       10.8643785494        7.5452052227
  C         0.9930068766       10.1928221424        8.4352377435
  C         2.4594437165       10.1674999211        8.5502507582
  C         0.3482953167        9.6177931722        9.6338156567
  C         2.9973415718        9.2728886371        9.6389951933
  S         1.4471735278        8.9105135832       10.8583768707
  H         0.3381891002       12.6210997559        6.0822693353
  H         2.5135365685       11.3220070006        5.4902165824
  H         9.6459687200        9.6170677471        6.0939044150
  H        10.9959332167        8.1599472408        4.4118573298
  H         5.4877807430        4.9130769928       12.8393024876
  H        13.9621908168        4.2242965326       14.0915995486
  H        12.3390328705        6.2834703793       12.9691071670
  H         2.7833066182        5.1126888300       12.4944151258
  C         9.1394603276        8.7247275021        5.5489567040
  C        10.2418111978        7.6636849613        5.1769390670
  C         4.2932951318        8.4904162767        9.7266380812
  C        12.1690798495        6.0759549768        9.2162577516
  S         5.6711336392        8.7394544341        8.4490314324
  S        13.8254860459        6.5703129050        8.4356588595
  C         4.4881293397        7.2650925758       10.5345456306
  C        12.5715645609        5.4461809496       10.5277331970
  O         8.1530578398        8.1988946249        6.5406238515
  O         3.5555474774        6.8345429124       11.5409438364
  O        11.5645332983        4.8903485127       11.4874323094
  C        14.8543336834        5.9360213668        9.8423689688
  C         6.5804909561        7.1159683775        9.1391424150
  C        12.1569920216        5.1204074706       12.9200897808
  C         3.4926283359        5.2727297369       11.5665971533
  C        14.0464188856        5.4806495809       10.9035490249
  C         5.7428547588        6.4886707258       10.1944327708
  C        13.5629928997        4.3522480960       12.9903743587
  C         5.0335203502        4.6367731867       11.7818636233
  O        11.1427759381        7.3786321536        6.5197690820
  C         8.8042742882        7.3175779683        7.5941209180
  O         6.0686073682        5.1982597839       10.6762213717
  O        14.5535766363        5.2510944888       12.3011766415
  C        10.2436218082        7.1084608188        7.6608864015
  C         7.9547105888        6.7356350898        8.7201899168
  C        10.7412176140        6.3100557902        8.8569799184
  S         9.1927945757        5.6825806513        9.7514323641
  H         8.5444505222        9.0194357208        4.6015786253
  H         9.8278356555        6.6394055628        4.7258201978
  H        13.4589592019        3.3114844783       12.4204648931
  H         5.0394682305        3.4880342418       11.4919346114
  H        11.3102429786        4.9100436527       13.7496865060
  H         3.0606275233        4.8973150986       10.5279042578
  H        16.0076063239        6.0811220384        9.9178898161
  H        -0.8605528930        9.8065345948        9.8424661978
  O         7.8802982619        8.8132933522       11.5681357993
  O         8.4165228188        9.3389460578       10.2709714398
  H        10.5611321081       13.0175150899       11.4357233163
  H         7.9714396242        4.1477236413       13.8185017177
  H        13.2260760036        8.9190891130       13.0231677761
  H         9.3898228225        6.9056070999       13.0545178794
  H        12.6796628919       14.3235475724        6.4977530426
  H        12.5282378656       11.2063123270        8.0249610162
  H         7.3278260673       16.2826362899        9.8979238726
  H         8.8007074895        4.0728926556       17.7949169770
  H         6.3450281326        1.0057141640       14.9547640313
  H        11.5847864479        1.9734806443       10.5827672554
  H         6.9234124777        4.9168603336       19.0920855829
  H         8.3092559621        5.7707026752        2.5808149256
  H         3.5356585159       -0.6573888152       13.0755765546
  H         2.7140132072        2.4665188448        9.6589109305
  H         2.4997040083        5.0584099638        6.6982459852
  H         1.1231189489        4.7193670914        5.7666481865
  H         3.6363701571        2.3385531527        5.6045944109
  H         7.0989975948        2.8449769280        7.9801020641
  H        -1.4994180954       -0.1892788074        9.8291504468
  H         1.0693017855        3.4975390981        8.0199266586
  H         6.3533339306       14.2995748604        7.9385276953
  H         3.5684752916       11.9943349561        9.7741817266
  H        10.2018470596       13.1262594058        9.0071182463
  H         7.7588814536       12.3900109238        8.8047765198
  H         5.7614568871       10.9614169028        6.8302044175
  H         7.4720686692       12.1602515934       13.9143458069
  H         3.6700681326       12.0229662353       12.8946683059
     165
 i =     2950, time =     1475.000, E =     -5831.4537579550
  H         5.5007456069        2.6020289342        8.3135085952
  O         6.1367685151        3.1008517085        7.6612531986
  H         4.4093438898        5.9928667596        5.9131358251
  H         5.1623411603        4.7346671414        6.7563615444
  O         4.3324050274        5.3517159353        6.7164641744
  H        12.5533126334       11.8156505584        6.7287335027
  O        11.9027390526       11.3905572829        7.4268453562
  H         9.6932257759        7.6959463038       14.6024345594
  O         9.3928648344        7.0152724920       13.8761410330
  H         4.6424946960       15.4738218916        9.1294268726
  H         3.9217538045       15.1680627762        7.7360752457
  O         4.5056461459       14.6715006208        8.5006709059
  H        10.6116877940       -4.4996309766       14.8098431810
  H         9.4204981393       -3.7368719077       14.0468111994
  O         9.6911814422       -4.6840071926       14.3884058616
  O         1.7539376153        4.4221787066        6.5097892062
  H         8.8942189762        1.1609658275        7.5927991925
  H         9.5749721558        1.9096444733        8.8951989810
  O         8.7213455699        1.8886301063        8.3007927462
  H         7.3826028120       10.4698589740        6.8072017178
  O         6.7617400979       11.1492451475        6.2779016558
  H         5.2789440426       11.3632893825       11.3597945825
  H         6.9276034786        9.6961469601       11.6950508883
  O         5.9578875912       10.8861865693       12.0344204874
  H         2.1357511230        1.8129793494        6.3049888859
  O         3.1053830569        1.5012801330        6.2715818666
  H        12.1533633021       13.3665353913        4.9854692621
  O        12.8594980008       13.7297660986        5.6510642655
  H        12.7527854565        9.4289543586       11.4787156039
  O        13.4183066445        8.8264850888       12.0292060484
  H         7.8107190388        5.4144361836       14.1973531363
  O         7.5049618104        4.4708242106       14.5391533613
  H         7.3262173562        1.2821289281       13.5830517689
  O         6.6734976758        0.5045273042       13.9006727474
  H         9.2262927727       14.9535150602        5.4685418353
  H         9.6559555809       14.6873459972        6.9207352610
  O         9.9757393431       15.2821225580        6.1162512459
  H         8.2030235902        2.3777908367       11.6640478571
  H         9.5367230689        2.3934927150       12.4997750151
  O         8.5261814237        2.6016252182       12.6247099207
  H        11.6306194962        0.5040229504       10.7097648247
  O        10.9380972994        1.2448294555       10.9835369058
  H        11.3620902072        9.3872602933        9.4213572000
  H        10.9553105854       10.7151184486       10.2659068004
  O        11.7512559415       10.0251474989       10.1291667381
  H         3.9774748285       13.1685258573       11.3275435395
  O         3.8549062073       12.3602050124       10.6831611057
  H         5.8575129899       -3.8114315569       15.7615472704
  H         5.3839031796       -2.4625533934       15.0009579927
  O         6.2177918998       -2.8958080359       15.4513748693
  H         9.5640447723       14.7697656788        9.3519619413
  O        10.2330718550       14.0907927060        8.9227381469
  H         5.8013399410        5.2214778777       20.3866010866
  O         6.7913580078        5.2295167767       20.0909844499
  H        11.2520348663        2.2040249945        6.6075211569
  H        12.1649145226        3.0928377341        7.6126295891
  O        11.9537653625        2.1003925065        7.3705523833
  H         9.6986247509       11.4594843918       11.8180218768
  O        10.5090476661       11.9971078342       11.4581813992
  H         8.2265236772       13.7684735298       13.4307358619
  H         6.6039244392       11.6538083750       12.3601647291
  O         7.9169301115       12.8167605342       13.2574443037
  H         3.5611438601        1.6604794186       10.5860381861
  O         3.5571694073        2.2410349840        9.7122924200
  H         2.7078334873       12.3459343919       14.1689462236
  O         3.6732889568       12.4133668547       13.8014140611
  H         7.7702947557        6.3971577400        1.3391388449
  O         8.1547143179        6.7993414322        2.2309783478
  H        -2.5028213428       -1.6324307165       10.0838612582
  O        -1.7521338920       -0.9438156818       10.3196729606
  H         0.4340822255        3.3642440647        9.8143052313
  O         0.5279450182        2.9409958518        8.8689230357
  H         5.0286711022        0.3510006559       12.6393027863
  O         4.1064143771       -0.1013867223       12.3919264534
  H         6.2854624640       15.3792336702       10.8468875935
  O         6.6833155739       16.3156570112       10.8051227425
  H         7.1248166132       13.0672740539        6.9065686429
  O         7.2759563990       13.9657133682        7.4324416057
  H         8.2461694940       10.8355015904        9.5073758115
  O         8.2641377540       11.6476229191        8.8106609797
  H         7.7796753110        4.1995186287       16.3510786378
  O         7.8325147238        4.1712958197       17.4052292242
  H         0.9772105400       12.8911945255        7.9420361809
  H         3.2840323960       12.7623688367        6.3450799282
  C         1.0098586869       12.1883059780        7.0065839950
  C         2.5327924307       11.8677443808        6.5461194567
  O         0.2380535263       10.8063742829        7.3365623004
  O         3.2692022653       10.9587391081        7.6312667373
  C         0.9507726973       10.2123832692        8.4719449285
  C         2.4533434133       10.0911884153        8.4511232996
  C         0.2974828375        9.7066062328        9.6615846362
  C         3.0291818191        9.3476486983        9.6538582211
  S         1.6291726927        8.9844775146       10.8323400092
  H         0.3201755939       12.6828118838        6.1967949599
  H         2.5530927394       11.1350299192        5.6341426855
  H         9.6165494695        9.7755739280        6.0875394075
  H        11.1590630668        8.1437489358        4.3912609693
  H         5.3514929924        4.8819830017       12.7759465309
  H        13.8094205368        4.7571686500       14.2792781395
  H        11.9891846213        6.2509901437       13.1815894030
  H         2.8538641330        5.0268059731       12.3884209589
  C         9.2047538762        8.8825744424        5.4713416690
  C        10.3943097806        7.7242024480        5.1869351747
  C         4.2626478372        8.4826331439        9.6913541269
  C        12.1627883348        6.0360687859        9.2994959271
  S         5.7148449437        8.6337333926        8.4937629753
  S        13.8700631951        6.4901720383        8.4403294500
  C         4.5843187120        7.3194305871       10.5577946447
  C        12.6502702903        5.4998846966       10.5891235287
  O         8.0963366676        8.1748519382        6.5401444539
  O         3.6468034741        6.8480609534       11.5858333618
  O        11.6314211009        4.9713808093       11.4450978221
  C        14.8856784740        6.0491208132        9.8934995695
  C         6.6052010284        7.0524846976        9.0518540907
  C        12.0660375379        5.1046411598       12.9362598149
  C         3.5565699452        5.2747395879       11.4851857163
  C        14.1054356394        5.5058623274       10.9292265887
  C         5.8112707587        6.4928786822       10.1458159129
  C        13.5029376199        4.4583768297       13.1820148639
  C         4.9253814176        4.6449272505       11.7146963407
  O        11.1650742784        7.3812552113        6.4340668625
  C         8.8102482118        7.4006869893        7.5184010882
  O         6.1099721057        5.2142714128       10.7760656834
  O        14.6063730080        5.1035280970       12.2245272354
  C        10.2339131867        7.0516519085        7.4679050193
  C         8.0438223632        6.8907010796        8.7086472596
  C        10.7746298763        6.3110013917        8.7501977300
  S         9.1081032541        5.6829155922        9.7844190292
  H         8.5179551493        9.0727980773        4.5662545136
  H         9.8236590600        6.7558105050        4.7713556277
  H        13.4971671425        3.2939051344       12.9975426458
  H         4.8794268902        3.4792898584       11.4705111692
  H        11.1669260173        4.6229823925       13.5900286656
  H         3.0456699160        5.1240072822       10.4520620041
  H        16.0049673603        6.3470868019        9.8172905993
  H        -0.9237575741        9.6186102616        9.9560035832
  O         7.8045763664        8.8963594762       11.6397382233
  O         8.4611939614        9.1956464212       10.4160872515
  H        10.0347636737       12.7550143700       10.9083023901
  H         7.9575806851        3.8156713954       13.8512199999
  H        12.6851005288        8.4490092540       12.6647558413
  H         8.8408506564        7.5478877277       13.1791498757
  H        12.2910882085       14.2759954433        6.3267094745
  H        12.5901697201       10.8585246578        8.0048131484
  H         6.9548517868       16.5207596170        9.8477779845
  H         8.7166174152        4.6634533914       17.6464250399
  H         6.7006967834        0.5421136855       14.9574108295
  H        11.6122926314        2.0128554878       11.1747676631
  H         6.8206306883        4.8362430347       19.1149592811
  H         8.4781998135        5.9255169515        2.6889546821
  H         3.9399607480       -0.8823008112       13.0945943019
  H         2.7160497038        1.9433931810        9.1954220295
  H         2.7717185322        4.6463276454        6.3698053688
  H         1.1414783705        4.8711311762        5.8110509480
  H         3.6337574712        2.3577902073        6.5145498132
  H         6.7062633677        3.6108746206        8.3652750867
  H        -1.6118851402       -0.3914600706        9.4455441992
  H         0.7748177939        3.7926744506        8.3212641144
  H         6.4434012874       14.6111892271        7.4082731356
  H         3.9472339034       12.8519820265        9.7604682792
  H         9.6494193541       13.2882738670        8.5910881071
  H         7.2621533175       11.9316023974        8.7507113136
  H         5.8277777744       10.7071329722        6.4323336012
  H         7.4092414096       12.4203921652       14.1024173569
  H         3.8767285705       11.4914160293       13.3372818619
     165
 i =     3000, time =     1500.000, E =     -5831.4455925186
  H         5.3710886570        3.0802846074        8.4899853027
  O         5.9976863734        3.0437895001        7.6712677067
  H         5.1477382097        5.8630147589        6.2988218880
  H         5.0155375596        4.3254907202        6.9057725637
  O         4.4841820479        5.2089853089        6.7452324816
  H        12.6195031227       11.9989193860        7.1674826301
  O        11.8926392615       11.3627976006        7.5889323718
  H         9.4629314777        7.2857685784       14.6430078435
  O         9.2620446850        7.0345241795       13.6572781453
  H         4.2387271976       15.4761367303        8.9864524064
  H         3.5599434821       14.7627591636        7.7420962670
  O         4.4009822956       14.6456317787        8.3499954527
  H        10.4176987014       -4.4386414122       14.9242796436
  H         8.9263677735       -4.0721561009       14.4568534513
  O         9.6636610612       -4.7784038365       14.2902314772
  O         1.7983050992        4.2517271078        6.3935745620
  H         8.1720090624        1.8419748880        7.6255659857
  H         9.5781843816        2.2581434538        8.2264149530
  O         8.5985210543        2.2016542999        8.4967767354
  H         7.2547910015       10.5191984246        6.8458263683
  O         6.8557221918       11.2886987631        6.2629820189
  H         5.3885190158       11.2577702953       11.2320317176
  H         7.0719955312        9.7793228737       11.7307641145
  O         6.0510785879       10.8315835269       11.9332497756
  H         2.2614858697        1.7463130374        5.8240994148
  O         3.0571248044        1.3178698088        6.3461634983
  H        12.2522534923       13.3980549383        4.7292979248
  O        12.6910722379       13.7039777667        5.6152812344
  H        12.9006110716        9.2630181830       11.4830214289
  O        13.5465947785        8.7659776323       12.1758181146
  H         7.9375715475        5.2479606553       14.2607212205
  O         7.3894523732        4.3707269155       14.4261637264
  H         7.4207078461        1.2978604759       13.4912915715
  O         6.8094513755        0.4567516221       13.7458076279
  H         9.1809131949       14.8564211927        5.8528265803
  H        10.1615581089       14.5924454512        7.0043638152
  O        10.0424674871       15.3094043355        6.2391897818
  H         7.8251680608        2.3248737210       11.7591593258
  H         9.3948100868        2.2753540233       12.2353783073
  O         8.4618871861        2.6486804258       12.5502390862
  H        11.6635962185        0.5330144544       10.9714018528
  O        10.9507844913        1.3027585231       11.0217833839
  H        10.8800678671        9.4077592756       10.0193415388
  H        11.4113707219       10.6271088905       10.7437515186
  O        11.7870044171        9.9448622607        9.9977493670
  H         3.8690703146       13.1946618423       11.3390921439
  O         3.9611890557       12.5064866716       10.5446671947
  H         5.9736990804       -3.9663157833       15.4579148831
  H         5.1030186929       -2.6070037216       15.0145484999
  O         6.0585323531       -2.9650232045       15.2182643015
  H         9.9471383714       14.8229780193        9.3816428320
  O        10.1199998715       13.9108324587        8.9605118529
  H         5.7112607954        4.9924035531       20.0695175211
  O         6.7095726520        5.2582349383       20.0605274241
  H        11.4002928896        2.4128888448        6.3431557386
  H        12.6907029974        2.7758786622        7.2718265203
  O        11.7278757682        2.3706396352        7.3278452537
  H         9.7370054088       11.8319635091       12.4208866784
  O        10.3450771725       12.1082364832       11.6104464817
  H         8.0780384352       13.5231254965       12.7139928063
  H         6.5582990715       11.5923952772       12.4464637595
  O         8.0108945212       12.7017680221       13.3558540048
  H         2.8934879691        1.6128900994       10.5500670071
  O         3.3355453699        2.0858337409        9.7385698164
  H         2.8391848629       12.4166490995       14.1006876313
  O         3.8226011839       12.3884108130       13.7595555659
  H         7.6426215056        6.5351101588        1.4657187916
  O         8.0929679660        6.8826449398        2.3490043082
  H        -2.1133192932       -1.6695679306       10.7065630518
  O        -1.6231355891       -0.8329073686       10.3182130781
  H         0.0286322575        3.1042854929        9.8009098449
  O         0.4505206634        2.8362038885        8.8828212080
  H         4.7752917776        0.7333444160       12.4289348375
  O         4.0397565788        0.0161717187       12.2737449445
  H         6.7678208170       15.1939139581       11.1396336147
  O         6.7688640871       16.2062676637       10.8525314218
  H         7.1393517179       13.0468065797        6.9262940101
  O         7.3372934592       13.9661147750        7.4001217338
  H         8.0277129999       10.7896319588        9.6434083170
  O         8.1833020266       11.6697290786        9.0591341302
  H         7.3789298191        4.2437057842       16.4558637003
  O         7.8543044471        4.1838076426       17.3821426420
  H         1.1754747606       12.8830722682        8.0137274825
  H         3.1905031069       12.6956929701        6.4112817938
  C         1.0787218058       12.1440698341        7.1033392226
  C         2.5205493470       11.7332578660        6.5688414634
  O         0.2301914529       10.9529151756        7.4365563678
  O         3.3744738963       10.9724653595        7.6479174397
  C         1.0089969816       10.2678145932        8.4833898656
  C         2.5338134121       10.2582528222        8.4998267865
  C         0.4705503132        9.7706052226        9.7280690174
  C         3.0655453224        9.2224858120        9.4722220095
  S         1.6947257120        9.0264653961       10.8093904069
  H         0.5092999461       12.7432824569        6.2645859656
  H         2.6067344679       11.0398254969        5.6271148734
  H         9.7668276007        9.7942753973        6.0616202028
  H        11.1281733507        8.4894283688        4.4930852975
  H         5.4862209618        4.8178780323       12.8208343249
  H        13.8612840629        5.0798183319       14.3512708400
  H        11.5984809522        6.1891155401       13.4240636884
  H         2.6431007366        5.0442647099       12.0323050663
  C         9.2513086864        8.8807425317        5.5411609068
  C        10.3651400558        7.8691760045        5.1316908480
  C         4.3281889387        8.4894444490        9.6607599458
  C        12.2237510363        6.0096084827        9.2907802520
  S         5.7501879966        8.6286924604        8.4423331336
  S        13.8173118794        6.4948660630        8.2808154411
  C         4.6133654111        7.3127479038       10.5451564159
  C        12.5112380165        5.4874739692       10.6134382723
  O         8.2702569100        8.1740686185        6.4747405955
  O         3.7443549773        6.8655950984       11.6124063547
  O        11.5279281762        4.8993947556       11.5588978554
  C        14.8409702304        6.1248899847        9.9200621491
  C         6.5860962589        7.0842211731        9.0924369637
  C        11.9662486089        5.1314540729       13.0521248855
  C         3.5755174285        5.2985073737       11.3791308430
  C        14.0210279581        5.5834232149       10.9596754344
  C         5.7776172028        6.4883672691       10.1554723151
  C        13.5195355064        4.5966882938       13.3300387504
  C         5.0398494245        4.6170981862       11.7625041151
  O        11.2024631775        7.3833265987        6.4781054129
  C         8.8523516223        7.3958522384        7.5443871466
  O         6.1157025015        5.2585453726       10.8258383585
  O        14.6008015913        4.9366932720       12.1796104348
  C        10.3177214401        6.9510366815        7.4855707953
  C         8.0401930594        6.8115001923        8.6709719438
  C        10.7819946401        6.1775398267        8.7477637184
  S         9.1992074539        5.8252986648        9.7461385383
  H         8.5531726799        9.0770740147        4.6312356020
  H         9.8941733916        6.9028665723        4.6306395298
  H        13.4921485619        3.4279396495       13.3555894504
  H         5.0864795371        3.4614773825       11.4565126810
  H        11.2220284199        4.3297860272       13.5703383554
  H         3.3235883337        5.2947166865       10.2456375583
  H        15.9621912202        6.3057458776        9.7181451139
  H        -0.6784272314        9.6903132987       10.2277313674
  O         7.6948648447        8.9182700401       11.7082529635
  O         8.5802031867        9.0585953779       10.5914602909
  H         9.7175694799       12.2358003558       10.7859042855
  H         7.8797969151        3.7224788435       13.7564476956
  H        12.8620143187        7.9873983321       12.3127160855
  H         9.0532813281        7.9466691168       13.1728913575
  H        12.2413484357       14.6281050633        5.7889559065
  H        12.4541047385       10.7327885980        8.1922697124
  H         7.4141896799       16.3252146710       10.0543398028
  H         8.6205001684        4.8662207181       17.3410691082
  H         6.7196150281        0.4749031998       14.7757036313
  H        11.5468579199        2.1558591186       10.9990796845
  H         7.0637107492        4.9058062199       19.1347226641
  H         8.5329159275        5.9976296115        2.6638842615
  H         3.6106223112       -0.2546539630       13.1616598215
  H         2.4891644753        2.5389728377        9.2957639506
  H         2.7059714174        4.7489520169        6.5716268252
  H         1.2741034300        4.8419640446        5.7325860517
  H         3.4634391240        2.0945860663        6.8701252037
  H         6.8600238545        3.4810373125        8.0883577369
  H        -1.6863212707       -0.9872828543        9.2887599669
  H         0.2579106367        3.7231724607        8.3578999313
  H         6.4363417686       14.4131723503        7.5922432168
  H         4.2608499373       13.1048778294        9.7402014567
  H         9.2401329079       13.3754360735        8.9969582831
  H         7.2626958274       12.1616100487        8.9893315111
  H         6.1249127479       10.8668087962        5.6527041590
  H         7.4758490867       13.0454004289       14.1701631559
  H         3.9978344804       11.3582043676       13.6788689317
     165
 i =     3050, time =     1525.000, E =     -5831.4803791463
  H         5.6543758398        2.7730885184        8.8351636247
  O         5.7920148498        2.9768594902        7.8016194496
  H         5.2080837323        6.0210082617        6.7317300508
  H         5.1932957801        4.3826852506        7.2144901834
  O         4.6432019122        5.1556280554        6.7459682046
  H        12.5079890072       12.0378784200        7.2430845317
  O        11.8266975103       11.3854462740        7.6509181254
  H         9.2937212026        7.4977912826       14.4241083023
  O         9.1552181352        7.0274170707       13.5107352981
  H         3.9136924438       15.4702947329        8.6730160051
  H         4.0066541867       14.6570587188        7.2687459447
  O         4.2871476947       14.5626467133        8.2449469328
  H        10.3341484301       -4.5096955159       14.8505296206
  H         8.7653640966       -4.3608103092       14.5473552253
  O         9.6137092991       -4.8845739600       14.2024594333
  O         1.7874752693        4.0997630183        6.3144729025
  H         8.4423555576        1.5108143317        8.2323960840
  H         9.4949949722        2.7300182765        8.4055491770
  O         8.4843473417        2.4838613821        8.6445617720
  H         6.9112459567       10.9688287674        7.0821777414
  O         6.9447958266       11.4346336504        6.1769443359
  H         5.5418762001       11.5639828997       11.0872893996
  H         6.8285486834        9.4528576301       11.5913526887
  O         5.9489210703       10.9860033515       11.8865152923
  H         2.4658590113        1.7908044451        5.7439935638
  O         2.9563276493        1.1342064595        6.3947414009
  H        12.4296062162       13.1149667415        4.7289988530
  O        12.5863626727       13.7202735668        5.5567237560
  H        12.8864803216        8.6691250762       11.5868389120
  O        13.5954578301        8.6813096898       12.3532842569
  H         7.5291102229        5.3220054109       13.9340330160
  O         7.2524899179        4.4167704668       14.3622583515
  H         7.8044650480        1.0082376370       13.5962136686
  O         6.9279933242        0.4497598112       13.6308428855
  H         9.1286639650       14.9305205876        6.4928902347
  H        10.4321192599       14.9852421467        7.2790043080
  O        10.0939625925       15.3012928172        6.3348746009
  H         7.7847938074        2.5736417007       11.6870008859
  H         9.3440149875        2.1198641361       12.0617354535
  O         8.5064727436        2.6244956580       12.4513427126
  H        11.7631850120        0.6881152168       11.0252620175
  O        10.9877688232        1.3987604758       11.0821858502
  H        10.9763196897        9.2264526052       10.3924483283
  H        11.3407975555       10.7265696242       10.2877242226
  O        11.7965415805        9.8031505114       10.0768148838
  H         4.0710812243       13.3259175387       11.1381158817
  O         4.1541920900       12.6017872883       10.3885756911
  H         6.3035648692       -3.8798850320       15.6590311017
  H         5.0221705513       -3.1457540846       14.8141630156
  O         6.0159562581       -3.0308048357       15.1509447954
  H         9.9108776169       14.7200357498        9.5288793268
  O        10.0804550729       13.8169270194        9.0114850737
  H         5.6928005073        4.8957464189       19.9852403253
  O         6.6484422110        5.2875205594       20.0019582760
  H        11.1902624695        1.8966210963        6.6878904278
  H        12.5474498379        2.3847068769        7.4231108874
  O        11.5685164631        2.6853313774        7.2777620937
  H        10.2260581911       11.5559735909       12.5087403247
  O        10.2657521744       12.2291467459       11.6921477606
  H         8.5533364822       13.2884469087       12.7753017698
  H         6.7516133386       11.5011938886       12.3260875544
  O         8.0644432706       12.5913299346       13.3799139566
  H         3.1166415713        1.4025534888       10.6290265819
  O         3.0843863939        2.0083148575        9.7776673452
  H         2.7473114992       12.1238965879       13.7308364605
  O         3.7672132920       12.2957479924       13.7021976102
  H         7.2918611682        6.7862348629        1.7828259376
  O         8.0514576221        6.9547183674        2.4758469903
  H        -1.7392872962       -1.3113201747       11.1655619177
  O        -1.5626269820       -0.7585399740       10.3096713292
  H        -0.3815438529        3.3276092902        9.3402906522
  O         0.3593979075        2.7320230302        8.9197826228
  H         4.9599983539        0.2053733133       12.2396381030
  O         3.9399815386        0.2937046413       12.1208144523
  H         7.1554069178       15.3600899843       11.4311016239
  O         6.8381532305       16.0436859312       10.7329513380
  H         7.2595882055       13.2508414846        6.6988452608
  O         7.3412149209       14.0231516920        7.3849280113
  H         8.0015079727       10.6457425450        9.6791529530
  O         8.0929084080       11.6436540742        9.3539277754
  H         7.4831094330        3.9001872870       16.4719170736
  O         7.8568001415        4.2388224887       17.3758772258
  H         1.2545625442       13.1016269968        7.9744065797
  H         3.3538476070       12.4547264807        6.0713332415
  C         1.1866966060       12.3261065607        7.0931798549
  C         2.5595302428       11.6808734950        6.4719735347
  O         0.3231242581       11.0617069744        7.6418985201
  O         3.4999960298       10.9315012579        7.5767043698
  C         1.1460760420       10.4230586669        8.6154171259
  C         2.6203620883       10.1760905615        8.4609338094
  C         0.4985725935        9.8664076886        9.7658555879
  C         3.1163478784        9.2560214273        9.5758677917
  S         1.7447167499        8.9447762124       10.8427758878
  H         0.5808543100       12.8251966090        6.2118454837
  H         2.2985100624       10.8891502528        5.6284535234
  H         9.8491958369        9.7557602033        6.3292627991
  H        11.4169154593        8.4446676030        4.6099363502
  H         5.4408639095        4.8858225619       12.8396083500
  H        13.8964404421        5.4461472215       14.1626513849
  H        11.9451642239        6.2967708082       13.1946369908
  H         2.9167866832        4.9014142621       12.1803457651
  C         9.3572856237        8.9329717162        5.6432837905
  C        10.5701002001        7.8895659152        5.2025903930
  C         4.3767910779        8.4779766701        9.6058775000
  C        12.0822248383        5.9228394629        9.2506835376
  S         5.7933490349        8.6908689648        8.3208170526
  S        13.6718756637        6.4707640660        8.3338086887
  C         4.6857127108        7.3172752843       10.5280087309
  C        12.4005250617        5.4840458217       10.5954725809
  O         8.2472458973        8.1907755094        6.5364856695
  O         3.7229805907        6.8390228517       11.5570638591
  O        11.5536029267        4.8542780709       11.5705745638
  C        14.6588951419        6.0675817092        9.8180929418
  C         6.7346933974        7.1172103914        9.0674904162
  C        11.9935684376        5.1267923144       13.0495771424
  C         3.6539696396        5.2832412664       11.3539987797
  C        13.8915352632        5.5123508844       10.8802365167
  C         5.9073667304        6.5615051445       10.1919476974
  C        13.5216826164        4.6956426243       13.3138965493
  C         5.0602420736        4.6925272861       11.7620127569
  O        11.2409081158        7.3786406834        6.4510930302
  C         8.8706459453        7.2735488801        7.4525488149
  O         6.2510793763        5.2666525297       10.7959731010
  O        14.4364494674        4.9348619413       12.1249991429
  C        10.3727219861        7.0350885391        7.4804262933
  C         8.1260161013        6.7218013662        8.6236156122
  C        10.7245519558        6.2262751447        8.6845540930
  S         9.3286615024        5.8925449571        9.8214701692
  H         8.7349781840        9.2473590402        4.7083731657
  H        10.0256160505        6.9942936933        4.6597358247
  H        13.6852918223        3.5717458753       13.5965730944
  H         5.0746910765        3.5368303378       11.4752505115
  H        11.1274340909        4.6236463968       13.7023594098
  H         3.3039213149        5.0809150389       10.2448030759
  H        15.8144454982        6.2327231630        9.7840124530
  H        -0.7342140977        9.9562713457       10.0346808109
  O         7.6943917664        8.7602833263       11.7882599844
  O         8.7241454246        9.0222299565       10.7145117421
  H         9.5232077087       11.8652850013       11.0450760765
  H         7.8395776157        3.7691401128       13.7961471659
  H        13.9735344277        7.7052762447       12.2553238156
  H         8.8024702297        7.7954747896       12.9168860023
  H        11.6756026783       14.2638114222        5.5735285252
  H        12.3860492415       10.8712738307        8.3548309587
  H         7.5967627638       16.1368694359        9.9940175829
  H         8.7388196707        4.7279846576       17.1347145604
  H         6.5647441999        0.3918318214       14.5869741400
  H        11.1035206411        1.9569708947       10.2014759671
  H         7.1015210234        4.8701903137       19.1626611859
  H         8.3836316086        5.9738415478        2.5687449982
  H         3.5587719505        0.1106413007       13.0698365776
  H         2.0230425697        2.1411520631        9.6380857230
  H         2.6970949347        4.6295669869        6.3595284659
  H         1.2601028849        4.5246204240        5.5291274571
  H         3.7087639415        1.7239773704        6.8711682862
  H         6.7943489004        3.2421892586        7.7488203991
  H        -2.2906346218       -1.1751485810        9.6780379001
  H         0.7101457578        3.4448706609        8.2112791302
  H         6.3447082040       14.2852320941        7.5802853584
  H         3.9904100836       13.1471744494        9.4982794674
  H         9.1419868702       13.3418233577        8.8918909797
  H         7.1252487414       11.9888078838        9.2734811145
  H         6.6749130302       10.7435770093        5.4739749399
  H         7.1830246196       12.9771384337       13.8149693150
  H         4.0615599179       11.9592341995       12.7664763257
     165
 i =     3100, time =     1550.000, E =     -5831.4660439461
  H         5.3463193655        2.3833090900        8.9007029783
  O         5.6149466633        2.8110944271        8.0028096466
  H         4.6812770251        6.2149248254        7.0618754105
  H         4.9228793090        4.5856248234        7.4918537022
  O         4.6942562914        5.2449816371        6.6975317839
  H        12.2393434824       12.1697543775        7.1045160635
  O        11.7375989414       11.4305221939        7.6517129905
  H         9.3671681797        7.8677136879       13.8707803304
  O         9.0818289380        6.9253822035       13.4927321288
  H         3.7625741004       15.2157389711        8.6730800081
  H         3.6770620171       14.3976424860        7.2428673924
  O         4.2438681414       14.4462577318        8.1404568176
  H        10.2337368205       -4.7637751418       14.8946903356
  H         9.1769071305       -4.0730021373       13.8599821191
  O         9.5688340129       -5.0015557359       14.1365472292
  O         1.8029475978        3.9525510916        6.2642993270
  H         9.2345064947        2.0813229910        8.1318823161
  H         8.9688897771        3.5559257693        8.8329556360
  O         8.4971842461        2.5951969770        8.7003279896
  H         7.2276449652       11.2770535272        7.0853896943
  O         7.0213666375       11.5496675244        6.0829587077
  H         5.3333397459       11.6591391830       11.1053964765
  H         6.9952842016        9.5213500397       11.9281648073
  O         5.9058032700       11.0863966916       11.8414746466
  H         2.2069407696        1.7347822931        6.0368830473
  O         2.8902055105        1.0542566227        6.3840850030
  H        12.7895177528       12.9242633159        4.8780752042
  O        12.4838205259       13.7130162146        5.4839055728
  H        13.1268625776        8.6679903060       11.6705933487
  O        13.6715939961        8.5169181070       12.5450368908
  H         7.7218423048        5.3801783681       14.4474715025
  O         7.1429502249        4.5222659674       14.2973635545
  H         7.2448090406        1.4013429347       13.5685162536
  O         6.9984550999        0.4065779416       13.5684048878
  H         9.1264474702       15.3560061671        6.2289725929
  H        10.0048132187       14.6505839232        7.3855851241
  O        10.1215674428       15.2562981525        6.5319992876
  H         8.0909082255        2.8772573729       11.5328371706
  H         9.6084369965        2.9070529009       12.2110599460
  O         8.6461029319        2.5611397738       12.3608819963
  H        11.9741129032        1.0299643747       11.0054830344
  O        11.0253392581        1.4702340863       11.0460363920
  H        10.9935475460        8.9682499585       10.1578940051
  H        11.3385445693       10.5796347600       10.1515971217
  O        11.7733619099        9.6369602778       10.2712273714
  H         4.1703357282       13.6613046168       10.6328595298
  O         4.3122352784       12.7160744503       10.2500775233
  H         6.4405701925       -3.6445646153       15.9807171426
  H         5.3105619940       -3.6952082291       14.7375482427
  O         6.0236628461       -3.1027923414       15.2070265316
  H         9.8032627820       13.6418420629       10.0481649295
  O        10.1317878964       13.9005665802        9.0866558184
  H         5.7077325357        4.8105893546       20.0216976510
  O         6.5996642999        5.3285458987       19.9722750526
  H        10.9156333364        2.0998636781        6.9387708543
  H        12.2643367711        2.4964999677        7.7015547548
  O        11.4201566825        2.9527662897        7.2814149949
  H        10.4582075698       11.3129060831       12.1289192682
  O        10.2938402275       12.2633601350       11.7449458116
  H         9.0169028945       12.7783992538       13.1534782944
  H         6.5691548051       11.7765441968       12.3011601489
  O         8.0462388842       12.4643153941       13.3397334362
  H         3.2606112055        1.5881611231       10.7561250027
  O         2.9130219559        1.9196984253        9.8115164763
  H         2.7949604321       11.5720861497       13.2896499786
  O         3.5498716073       12.2414846239       13.5282235873
  H         7.4668509552        7.1560056000        1.7205227895
  O         7.9910115506        6.9971073043        2.6076379544
  H        -1.2254797023       -1.0802717872       11.2014273927
  O        -1.6501133118       -0.7088990040       10.3214052245
  H         0.1061193613        3.7022651236        9.0815298866
  O         0.2291529780        2.6754696077        8.8842015514
  H         4.9144319985        0.6663580252       12.2896608142
  O         3.8980035593        0.5153802460       11.9915455467
  H         7.2252908164       15.4933671472       11.4834605896
  O         6.8407501586       15.8458780797       10.5725167578
  H         7.0410777775       13.4836086137        6.6459711430
  O         7.3500969674       14.1492123179        7.3955049711
  H         8.0662788803       10.6140308417        9.9726473889
  O         7.9825514503       11.5795987986        9.5918514783
  H         7.3760202687        4.6225293598       16.5011371376
  O         7.8786705115        4.2599450063       17.3501045818
  H         1.7323580083       13.1381061550        7.8544248395
  H         3.4282479598       12.3316656588        5.9094269584
  C         1.3974682155       12.3631012586        7.0343622315
  C         2.6240956543       11.6092665098        6.3926270388
  O         0.4791869967       11.3857607467        7.7580680654
  O         3.4319252452       10.8037664843        7.4925764366
  C         1.1749719619       10.4913502901        8.7269165064
  C         2.6408627812       10.2448523673        8.5885336254
  C         0.6381876139        9.9025054232        9.9198596287
  C         3.2617711187        9.3095816081        9.6113895936
  S         1.7595637861        8.8553482455       10.8462715752
  H         0.7589990377       12.9599172658        6.2352164594
  H         2.2257852630       10.8437560920        5.5756354110
  H         9.9063939239        9.7453371235        6.5510273652
  H        11.4281091505        8.5656352801        4.6955428857
  H         5.5389653984        5.0430567989       12.7508561541
  H        14.0715707096        5.3079002179       14.1316096231
  H        11.8454914300        6.4510666696       12.9536718933
  H         3.0529890026        4.9984561403       12.2860276485
  C         9.4281656433        8.9945243251        5.7466431628
  C        10.6047040773        7.9530175545        5.2518530972
  C         4.4822996370        8.4806323604        9.5869624301
  C        12.0251740289        5.8823918323        9.2623211016
  S         5.8324030668        8.6603206720        8.3023023420
  S        13.5251029389        6.4604552204        8.3775583542
  C         4.7940217199        7.3189615376       10.4563394159
  C        12.3982256783        5.2889617287       10.5529027383
  O         8.2874063628        8.1883374292        6.4654553509
  O         3.7568087323        6.8700340569       11.3400923975
  O        11.4504180673        4.7890189883       11.5244160154
  C        14.6376669897        5.9560192428        9.7719717966
  C         6.7925666673        7.1728783264        9.0329919793
  C        11.9524142329        5.2939810802       12.9743397329
  C         3.7226435517        5.2670788726       11.3676712731
  C        13.8818755392        5.4281522895       10.8555338597
  C         5.9920117604        6.6026938257       10.1535974084
  C        13.4590153295        4.7806018037       13.2729819225
  C         5.2069237604        4.7296126276       11.6873729722
  O        11.3758885535        7.3487440412        6.5143518249
  C         8.8479581065        7.3155216104        7.4581777990
  O         6.3496421906        5.3329269763       10.7553103597
  O        14.4903747306        4.9812807854       12.0447618265
  C        10.3549734458        6.9184878223        7.4647800725
  C         8.1311543384        6.8379189587        8.6258791337
  C        10.7025012821        6.3416209616        8.7439826344
  S         9.3022099748        5.8860438665        9.8981949236
  H         8.9470916499        9.4731821871        4.7787003527
  H        10.0873480276        7.0702193462        4.6755109056
  H        13.3734866651        3.6183609195       13.3490445252
  H         5.3741771405        3.5674206312       11.5092474116
  H        11.2563189601        4.7755928517       13.7912872546
  H         3.3500912640        4.8388812729       10.3224634881
  H        15.7951233963        5.9969114733        9.8344752394
  H        -0.5526131672       10.1381249167       10.2801709997
  O         7.6820050899        8.6780597418       11.7165780980
  O         8.7238822952        9.0692385563       10.8269862318
  H         9.4354052004       12.1447944217       11.1472785123
  H         7.8165334601        3.9452681255       13.7333581822
  H        14.6026678468        8.2586535024       12.1841540176
  H         8.4946779895        7.2430046412       12.7061481782
  H        11.4480679889       13.6833108732        5.4366932083
  H        12.4248797701       10.6595918423        7.6830948867
  H         7.6650565002       16.1840148174       10.0385663054
  H         8.8335395217        4.6478374525       17.2833758544
  H         6.6636858770        0.1492152269       14.5256400666
  H        10.7931397928        1.6914852676       10.0601852548
  H         6.9584793361        5.1338944330       19.0102102728
  H         8.2428390554        6.0017014059        2.4643226597
  H         3.5362522163       -0.0782929104       12.7838450718
  H         1.9269642230        1.5683595714        9.8739522691
  H         2.7314212142        4.4699165237        6.2203584057
  H         1.2699431820        4.3656351389        5.4771945425
  H         3.7227746017        1.6025096793        6.6225503180
  H         6.6507753789        2.5806637634        7.9700017975
  H        -2.4525943165       -1.3680245680       10.2041256778
  H         0.7852834158        2.8198356998        8.0187816505
  H         6.3930278564       14.5653086653        7.6411207546
  H         4.4453371061       12.8786090126        9.2215199262
  H         9.4867434027       13.2199837837        8.5922662110
  H         6.9839629398       11.8141984954        9.7643995917
  H         6.9801064569       10.6686518362        5.5371675403
  H         7.6284570603       12.8477533604       14.2199738286
  H         4.2964550900       11.9502056836       12.8526622056
     165
 i =     3150, time =     1575.000, E =     -5831.4543329243
  H         4.7916362857        1.9975363692        8.8306667201
  O         5.3786509528        2.6143321385        8.2266839089
  H         4.4062080580        5.9944848832        7.4627713261
  H         5.1351885102        4.5593514620        7.1298877974
  O         4.6440220873        5.3676317682        6.6577327646
  H        11.7914177093       12.4338314240        7.3365937663
  O        11.6486573344       11.4240207823        7.6361100047
  H         8.9554520874        7.8021665223       13.3990016431
  O         9.0451634933        6.7703121200       13.5628996830
  H         4.0505921764       14.9178437522        8.8363078410
  H         3.5931783183       14.7854392819        7.2463911312
  O         4.2214198903       14.3474751057        7.9830804791
  H        10.0532223756       -4.7662805896       14.8623847567
  H         8.8716967068       -4.4232806493       13.8186693229
  O         9.5723162859       -5.1463803460       14.0306206400
  O         1.8403591332        3.8023022488        6.2305950686
  H         9.4950208003        3.1205649284        8.2709988104
  H         8.0094238357        3.4788381936        8.9567492527
  O         8.6300729923        2.6945500560        8.7342973204
  H         7.6728647367       11.6082004909        6.9145857628
  O         7.1001065533       11.6301909062        6.0387845067
  H         5.4554672204       11.5689512448       11.0100889307
  H         6.7575401408        9.4563334431       11.6789574505
  O         5.8965797146       11.1367208721       11.8898131960
  H         2.1252437762        1.8229594088        6.1876981725
  O         2.8165794953        1.0470744262        6.3054202028
  H        12.5563335540       13.1637820221        4.5326182084
  O        12.4174118365       13.6043202658        5.4573807747
  H        13.2766631744        9.0222635605       12.0952471841
  O        13.7219298683        8.3385314014       12.7461395432
  H         7.7745759967        5.5394382364       14.1494256714
  O         7.1392481664        4.7031411669       14.2850676836
  H         7.5126055132        1.2944865080       13.7155123027
  O         6.9733023752        0.3918722120       13.5347468410
  H         9.1372876552       15.2868197184        6.2460509480
  H         9.8881171640       15.2454089775        7.7112858663
  O        10.0901148188       15.2530033022        6.6783638126
  H         8.5876688256        2.7590436397       11.3064645840
  H         9.7476890432        2.2692951336       12.2753411031
  O         8.7666068245        2.6734573960       12.3163437485
  H        12.0305814108        1.0696265859       10.8379940325
  O        11.1068867093        1.5214769922       10.9616701834
  H        10.9383037923        8.8323834215       10.2109397704
  H        11.8304873922       10.2336337437        9.7432212685
  O        11.7557163224        9.4473075223       10.4468698957
  H         4.6711615767       13.5889617129       10.7695305519
  O         4.4509382688       12.7709044174       10.1488210329
  H         6.2312948110       -3.6761527206       16.2487153426
  H         5.0560411257       -3.3576238447       15.1532766689
  O         6.0597340077       -3.1719869700       15.3586242956
  H        10.5502560125       14.1065114810       10.0896241736
  O        10.1441394429       13.9309722804        9.1695890670
  H         5.8392087399        4.7487142241       20.2421772202
  O         6.5760674468        5.4153086227       19.9449733874
  H        11.4570464490        2.4664143074        6.6035587161
  H        12.1010579403        3.2980643129        7.9052924080
  O        11.2329122156        3.1546002336        7.3503141040
  H        10.7973775821       11.3279011958       12.0632970479
  O        10.3690576485       12.2059914192       11.7151007300
  H         8.6195737256       13.1615824774       13.0991679438
  H         6.5790432082       11.8623838508       12.2835609834
  O         8.0787269468       12.3016283011       13.3293679207
  H         2.7163281233        1.4328031505       10.7593405705
  O         2.8146777863        1.8012939725        9.7904896205
  H         2.6292344734       11.4749466386       12.9405884322
  O         3.3193936965       12.1661963963       13.3040577459
  H         7.6044599432        7.3892801852        1.7977285222
  O         7.9493267758        7.0303341901        2.7097141358
  H        -0.9562860890       -1.0559944200       10.8203195410
  O        -1.7976076550       -0.6476559872       10.3695368846
  H         0.3678673651        3.6224114066        8.8739121811
  O         0.0652382826        2.6329464204        8.7874033461
  H         4.8460075285        0.7467435210       12.5526540024
  O         3.9696516549        0.6039221749       11.9773871398
  H         7.2655725831       15.3717015935       11.2786294023
  O         6.7938498153       15.6593816425       10.4034174710
  H         6.6560837353       14.0097245829        6.6487066548
  O         7.3655358991       14.3363031127        7.3721537799
  H         8.0272289292       10.6357361846       10.1869382146
  O         7.9553374572       11.5641698880        9.7323179069
  H         7.7133559880        4.3363863276       16.3077617273
  O         7.8662124204        4.3201619839       17.3515366972
  H         2.1906773995       13.1233912209        7.8648152307
  H         3.5314098348       12.0741729841        5.8045583706
  C         1.6351563504       12.4319406222        7.0976466352
  C         2.7272780142       11.4454367406        6.3896586733
  O         0.5327130691       11.6067190124        7.9362085175
  O         3.5117457911       10.6055312486        7.4633523743
  C         1.2471312322       10.7382361330        8.8720466439
  C         2.6913481693       10.2998037173        8.6015333239
  C         0.6434528033       10.0583748416        9.9626714655
  C         3.1762637822        9.3001126664        9.5315827697
  S         1.8753523930        8.8239254316       10.7879971633
  H         0.9416867676       13.0569897658        6.3628596531
  H         2.1876218841       10.6659576122        5.6717320673
  H         9.9178088592        9.8071319289        6.6496978452
  H        11.5374013108        8.6507943224        4.8758024356
  H         5.7191178897        5.0930090359       12.7457756165
  H        13.8170431867        5.2466024864       14.1453928764
  H        12.1078753884        6.5841083897       12.6709293306
  H         3.0882164078        4.9222732177       12.1036353409
  C         9.5257601778        9.0391871621        5.7955947911
  C        10.6402949305        8.0344957503        5.3067116860
  C         4.4706233767        8.5845972922        9.5769088348
  C        12.0905082086        5.8647723110        9.3065065462
  S         5.8878409272        8.6877868199        8.2707141473
  S        13.5490171730        6.4681907194        8.3025382367
  C         4.7121016038        7.3167345596       10.3448114844
  C        12.4252530156        5.1347406646       10.5850841078
  O         8.4143760672        8.1353846380        6.4111490044
  O         3.7604071287        6.7994826396       11.3005270147
  O        11.3930528698        4.7927812044       11.5644271347
  C        14.6264432888        5.8978792873        9.6576529312
  C         6.7849187096        7.2040838365        8.9856155199
  C        11.9439815478        5.4450427503       12.8164339653
  C         3.8692163271        5.2940311882       11.3227508204
  C        13.9400718831        5.2493907894       10.8382599350
  C         5.9358738828        6.5874736089       10.0559163397
  C        13.3546986968        4.7135384513       13.1973533178
  C         5.3905526381        4.7688136328       11.6855684132
  O        11.2807956152        7.3054143244        6.5614162595
  C         8.9281233027        7.3828599059        7.5310219817
  O         6.4533026692        5.3543411790       10.7043664647
  O        14.5129626277        5.0514118053       12.1450563946
  C        10.3777234287        6.9573043314        7.6507023632
  C         8.1825490256        6.9365141047        8.6695399120
  C        10.7074285748        6.1911624968        8.8450839389
  S         9.1150911068        5.9279250279        9.8443758420
  H         9.1206201737        9.5335110758        4.8002420748
  H        10.1725490455        7.2131098601        4.6109602025
  H        13.2712963408        3.5420818430       13.2456074413
  H         5.5276593839        3.6064568828       11.5106060327
  H        11.2746956743        5.1605517238       13.7350614469
  H         3.7420207229        4.8070649918       10.2431009262
  H        15.7218938634        6.2878990244        9.6132055454
  H        -0.5104082679       10.1378321425       10.4575484894
  O         7.5263046188        8.6929487386       11.6472209533
  O         8.7010735450        9.1728076221       10.8728884987
  H         9.5932424040       11.9187260569       11.0899461253
  H         7.6119357727        3.9412174953       13.7381876089
  H        14.6431440289        8.0860578967       12.3407375431
  H         8.5796125944        6.4565681914       12.6582253878
  H        11.5730350793       14.2111878038        5.3187908400
  H        12.4272410005       10.9487990333        7.1195396307
  H         7.5719888534       16.0069809373        9.8362045349
  H         8.8702394446        4.5625140006       17.4522058806
  H         6.5655342146        0.0249157838       14.3945528372
  H        10.6081945613        1.5206874170       10.0544888893
  H         6.9909983836        4.9627623683       19.0908899113
  H         7.8187001480        6.0091981676        2.5564798144
  H         3.6246103744       -0.2484324486       12.4780053406
  H         1.9727703218        2.3646112101        9.6260101315
  H         2.7574364974        4.3389769669        6.3416480162
  H         1.4207722283        4.3427176578        5.4474620229
  H         3.6898057738        1.5785652955        6.4256660514
  H         6.3329109485        2.2119321040        8.3536329253
  H        -2.4049362033       -1.5017122598       10.3394578436
  H         0.5290111075        2.3962263340        7.8802916408
  H         6.6621850201       14.5431103740        8.1004168837
  H         4.5429136360       13.0824361485        9.1543058388
  H         9.9002287360       12.9356188416        9.2591600630
  H         7.1269159884       12.0141947618       10.1347117750
  H         6.9438785646       10.6379235306        5.7365023964
  H         7.6772699448       12.5258796064       14.2571923604
  H         4.2375483250       11.6827675903       13.1117668478
     165
 i =     3200, time =     1600.000, E =     -5831.4279186030
  H         4.3821556479        2.3954172413        9.1328689959
  O         5.1385271786        2.4830315749        8.3825781614
  H         4.7185472587        5.9525230758        7.5383413748
  H         5.0852183926        4.5548107437        6.8647171418
  O         4.5209287207        5.4075090394        6.6759643647
  H        10.9160504371       12.1825389029        7.6813697258
  O        11.5873859247       11.3802245230        7.6387681402
  H         8.9586226568        7.6299153013       13.8302083554
  O         8.9986370303        6.6081531506       13.5529377863
  H         4.0148719446       15.0419198891        8.6385579009
  H         3.5487030022       14.6241531556        7.1077544578
  O         4.2235339886       14.3907396483        7.8460900386
  H         9.9120701563       -5.1452897244       14.8435710185
  H         9.0791535791       -4.4860733854       13.5909712426
  O         9.5874819866       -5.3466685601       13.8859026597
  O         1.8782430348        3.7150980620        6.2382986097
  H         9.4782350571        3.2526172706        8.3439481873
  H         7.9596381356        3.4858141559        8.9389015722
  O         8.7010721300        2.7696148660        8.8376047312
  H         7.4641385487       12.2070427073        6.8510907822
  O         7.1872676326       11.6938225389        6.0061386758
  H         5.5167592919       11.6151312571       11.1597757910
  H         6.5679201995        9.5513702515       11.6947963306
  O         5.8418456740       11.0390527049       12.0079212947
  H         2.1414739083        1.9308550597        6.0854921146
  O         2.8002878325        1.0949026945        6.1405364617
  H        11.8658685664       13.8350177293        4.5563268449
  O        12.3648025833       13.4991728483        5.4155225695
  H        13.1364706104        8.6632488340       12.2670946195
  O        13.7638115505        8.1997960311       12.9699829999
  H         7.7503033174        5.7018835825       14.2550309265
  O         7.2065012128        4.8065152894       14.3816811108
  H         7.6789266689        1.0692875225       13.4681558758
  O         6.9073409187        0.3853050086       13.5015860130
  H         9.0972380617       15.2094496939        6.5740546902
  H        10.3775775385       14.6728902284        7.4196740567
  O        10.1044053876       15.3531527076        6.7122736326
  H         8.7114066234        2.8510218060       11.2447901547
  H         9.6313322123        2.0361565664       12.2496473397
  O         8.8920137987        2.7867173908       12.2880903600
  H        11.9731416113        0.8763961038       10.6392724076
  O        11.2006211890        1.5466596954       10.8516785828
  H        11.0615918860        8.6382064713       10.8395296702
  H        11.9244404250        9.3783552783        9.5387724295
  O        11.7800877198        9.3325860205       10.5649251271
  H         4.6497624381       13.7722401995       10.3592016883
  O         4.6414593020       12.7381301431       10.1691704702
  H         6.0360691319       -3.5710577595       16.5317140532
  H         5.1279099817       -2.7132677882       15.5266201390
  O         6.0273569371       -3.2386768050       15.5513748650
  H        10.4801725765       14.4120303605       10.2387186158
  O        10.2174345485       13.9728669560        9.3170379223
  H         5.9863381230        4.7705540393       20.3662030141
  O         6.5836673045        5.5049148146       19.9471248274
  H        11.0979546604        2.3464064652        7.4764726484
  H        11.9274324992        3.7920063125        7.8444341278
  O        11.0707582530        3.3995670582        7.4185721059
  H        10.9999279056       11.4962707555       12.2722186454
  O        10.5102376007       12.1336022509       11.6185841372
  H         8.6130520135       12.8878366335       12.9343047864
  H         6.7823660352       11.4970508951       12.2292564273
  O         8.0264278787       12.1673428881       13.4041806620
  H         2.6379566916        1.6097507914       10.7074659902
  O         2.7445734830        1.7324759052        9.6974289172
  H         2.2399798197       11.8780510672       12.6655862772
  O         3.1529187663       12.0698696857       13.1106814752
  H         7.7505057556        7.4768680630        1.8656192489
  O         7.9137689586        7.0568340532        2.7992849568
  H        -0.9115768056       -0.7166420033       10.3724236554
  O        -1.9416117781       -0.6209891341       10.4166918762
  H        -0.4062967744        3.5842712656        8.4488188304
  O        -0.0495340778        2.6328842265        8.6678108572
  H         4.9773104874        0.6601579742       12.5514836847
  O         4.0853208869        0.5130967783       12.0637020038
  H         6.9230740383       15.1714727461       11.1567627661
  O         6.7780800339       15.4706766747       10.1836289354
  H         6.4637353194       14.2075951491        6.8949220078
  O         7.3166888799       14.5338537135        7.3435984812
  H         7.9807783830       10.8311787411       10.2494002107
  O         8.0957368337       11.7053915092        9.6926711625
  H         7.5869278833        4.5107144155       16.3587714368
  O         7.8611865521        4.3576438742       17.3628818379
  H         2.5462863842       13.1409900096        7.8390512440
  H         3.4469642167       11.8845290759        5.7120703219
  C         1.8446728099       12.4818963095        7.1845254564
  C         2.7126442327       11.3215732312        6.4322118957
  O         0.6936541878       11.8441254135        8.0875111607
  O         3.5525911830       10.5770634921        7.4471218305
  C         1.3649705000       10.8200474606        8.9062969670
  C         2.7545373156       10.2329442201        8.5584789719
  C         0.7795342856       10.2112811454       10.0358979684
  C         3.1905030845        9.2356952597        9.5028826555
  S         1.8631473456        8.9022318793       10.7446361279
  H         1.1821530761       13.0411205522        6.3840725218
  H         2.0331048631       10.5516275349        5.8323965208
  H         9.8898035325        9.8585945842        6.6954814622
  H        11.8112445342        8.5736628187        4.9731042284
  H         5.6962560630        5.2420267455       12.7450271603
  H        13.8042380999        4.9841383655       14.2577101658
  H        12.3565575634        6.6172513305       12.6911842092
  H         3.2813449462        4.6574965517       12.0726579298
  C         9.5591270766        9.0731633044        5.8252597980
  C        10.8446095698        8.0456290043        5.3666385028
  C         4.4608809525        8.4365395462        9.4222549838
  C        11.9943103167        5.7776910933        9.1713967589
  S         5.8618995016        8.8238950075        8.2469128147
  S        13.6081893761        6.3873555502        8.3054606913
  C         4.7092048574        7.2578891109       10.3373239577
  C        12.4411567133        5.1551387259       10.4876387935
  O         8.4189994341        8.1785929567        6.4689221269
  O         3.7847178036        6.7497002063       11.3263381996
  O        11.5306761563        4.8714610239       11.4268604172
  C        14.7702658068        5.8215692372        9.7470294968
  C         6.6519393494        7.2959466596        8.8436975005
  C        11.9971549513        5.5369898163       12.8841522970
  C         3.9762340615        5.1019425208       11.2439026591
  C        13.8990565864        5.2653538255       10.8213544110
  C         5.9000497133        6.5669716425        9.9667917134
  C        13.3377762099        4.6608089443       13.2164030817
  C         5.4403440995        4.8210107587       11.6998800363
  O        11.3561947434        7.2474196730        6.6152635273
  C         8.9597174232        7.4900151807        7.5651291315
  O         6.4375698301        5.4257194214       10.6199392433
  O        14.4481666781        5.0691986793       12.1364259041
  C        10.3909789510        7.0499302464        7.6493343388
  C         8.1039200429        7.0119886774        8.6220022033
  C        10.6368693067        6.1892901028        8.7717026605
  S         9.0871577174        5.8755356184        9.8631428759
  H         9.0843498896        9.5687458230        4.8593968723
  H        10.4321227523        7.1814340898        4.6964538967
  H        13.1979859559        3.5076562215       13.0535287247
  H         5.7108512387        3.6758945191       11.6100736219
  H        11.1048106193        5.3576382690       13.6059602338
  H         3.7545099936        4.6967369940       10.1358954101
  H        15.8930511545        6.1228687858        9.6943735117
  H        -0.3828713888       10.0522497361       10.4679277032
  O         7.3278389573        8.7396045929       11.5980049496
  O         8.5871152713        9.2171742676       10.9559044260
  H         9.9692578310       11.5300636762       10.9748683675
  H         7.7529279040        4.1741338159       13.7617762773
  H        14.3482761343        7.5170775203       12.4369914654
  H         9.5339258504        6.8586874500       12.7038086314
  H        11.8543518354       14.1395867551        6.0732188968
  H        12.3129119434       11.7166392622        6.9698578418
  H         7.7760082707       15.6490534372        9.8337898007
  H         8.8897389612        4.4718597182       17.3132786598
  H         6.7377494876        0.0662907612       14.4934590901
  H        10.7310105503        1.8593484251        9.9803147179
  H         6.8310182341        5.1232246715       19.0014671895
  H         7.3918684373        6.1662765800        2.7204287626
  H         3.7559045902       -0.2255160717       12.7220930417
  H         1.8008142597        1.8564850596        9.2724244867
  H         2.7593979528        4.2726847772        6.4076973591
  H         1.5550436596        4.1912327223        5.3723393701
  H         3.7362425717        1.6253017563        6.1092891344
  H         5.3900987949        1.4835337079        8.3462590386
  H        -2.2628916020       -1.6006962186       10.3425974747
  H        -0.1823950518        2.0680601075        7.8030670564
  H         7.0167435456       14.2508681513        8.2970211652
  H         4.5036548579       12.6533604687        9.1391351894
  H         9.4193453389       13.3660407786        9.6114239111
  H         7.2192052875       12.2222923899        9.8954716925
  H         6.8276030777       10.8069509454        6.3459302893
  H         7.3398765372       12.7225152684       13.9991271934
  H         3.8703276169       11.6664845378       12.4732213165
     165
 i =     3250, time =     1625.000, E =     -5831.4505287414
  H         3.9803938921        2.2170214539        8.6196792071
  O         4.9716109464        2.5134966353        8.4501040718
  H         4.8893527841        6.1341759339        7.1805584548
  H         4.9433745001        4.5204377229        7.0360055177
  O         4.3866215544        5.3446252016        6.7383395410
  H        10.8757043645       11.4471829733        8.4330443434
  O        11.5379267641       11.3268770546        7.6530610814
  H         9.1274311254        7.6721838098       13.7987161633
  O         9.1177703954        6.6495677961       13.5264791458
  H         3.6722371698       14.9660929201        8.4697426870
  H         3.7874554866       14.7310256566        6.8678383512
  O         4.2611297802       14.5177368516        7.7498860177
  H        10.0633188707       -5.5978248315       14.7109040772
  H         8.8498757464       -4.8367750696       13.7432871568
  O         9.6421772811       -5.5528114483       13.7569126128
  O         1.8691842305        3.7536760098        6.2520190258
  H         9.2919050150        3.3290679697        8.4671559869
  H         7.6542835019        2.9732759201        8.7947066577
  O         8.6563970286        2.7629323701        9.0522787705
  H         7.4482227658       12.6971447744        6.3944857778
  O         7.2611265245       11.7483959060        6.0105854432
  H         5.5448889440       11.5722500789       11.3376441937
  H         6.5370771609        9.5941373121       11.9506578320
  O         5.8314124426       10.8414829778       12.0779343836
  H         2.2993410334        1.9433646464        6.2637596991
  O         2.8493330066        1.1170168579        5.8831151183
  H        11.4757910219       13.8422024297        4.8798188599
  O        12.2929593838       13.4582797131        5.3933428391
  H        13.4027903571        8.4752676769       12.2602781178
  O        13.8388586529        8.1170501609       13.1292419952
  H         7.6737660761        5.5744263915       14.0033594864
  O         7.2388510862        4.7833339698       14.5498586079
  H         7.3064752768        1.1811055739       12.9449030981
  O         6.8691608528        0.3906570474       13.4531424753
  H         9.2625754759       15.7609447019        6.6277919987
  H        10.2733558665       15.2076317343        7.7898240380
  O        10.2294847892       15.4361140399        6.7816868454
  H         8.6869051246        3.3046518506       11.3736726651
  H         9.9948445721        2.9420693166       12.2011252022
  O         8.9671509315        2.8064320890       12.2567285075
  H        12.1066818558        1.0149639598       10.4794458536
  O        11.2592700775        1.5796006550       10.7468189930
  H        10.9025034403        8.8703692997       11.1019434959
  H        11.8932969295        8.9563363260        9.7048433191
  O        11.7910028557        9.1786491488       10.6952330256
  H         4.5615147972       13.6211301626       10.4810972882
  O         4.8574084006       12.6903161417       10.1545719261
  H         6.0525718326       -3.3545299654       16.7522670761
  H         4.9230075259       -3.1079039616       15.6606307750
  O         5.9569984588       -3.2190892421       15.7227901171
  H        10.2264816677       14.7146556435       10.2191723453
  O        10.2109214919       14.0014035302        9.4472725531
  H         6.0714392619        4.7306103357       20.1031662536
  O         6.5992451229        5.6110674406       19.9721982823
  H        10.9495465234        2.6316896791        6.9078599936
  H        11.7640541858        3.6665843833        8.0285076032
  O        10.9064010284        3.5318837185        7.4520124491
  H        11.1696248234       11.5949547962       12.3932739379
  O        10.6908503833       12.0687308278       11.6046270936
  H         8.7694473943       12.3134031149       12.8187551535
  H         6.1604341871       11.4125152034       12.9034985955
  O         7.9560025819       12.0391377579       13.4422820311
  H         2.8348844949        1.4797514749       10.6193451213
  O         2.6096754271        1.6284600526        9.5985709076
  H         2.0387291207       12.1316428159       12.5007635756
  O         2.9740713050       12.0576006502       12.9410885884
  H         8.0494498608        7.2546209553        1.8757988425
  O         7.8782309552        7.1109268685        2.8889803119
  H        -1.1634096222       -0.6196800308        9.8771111973
  O        -2.0241190028       -0.6347447677       10.4605502602
  H        -0.0121313570        3.5392880363        8.2094895710
  O        -0.2210510103        2.5597717151        8.5355788532
  H         4.9495545544        0.6294803331       12.8239380201
  O         4.1995772043        0.3248208469       12.1506599105
  H         6.5648660579       14.8732613246       10.9356718677
  O         6.8696548607       15.2286611877        9.9763396788
  H         6.1877810954       14.7801109763        7.1719752889
  O         7.2245108557       14.6329403416        7.2980328358
  H         8.3550482998       11.0646102425       10.0241473429
  O         8.2303144696       11.9757181926        9.5303240922
  H         7.5641744298        4.6939349260       16.3824672116
  O         7.8196199365        4.3886594622       17.3633295298
  H         2.7940199008       13.1057376658        7.6992550299
  H         3.3060084996       11.7696708049        5.4775294991
  C         1.9055086348       12.5638045413        7.1585898732
  C         2.6198731798       11.3742044619        6.3330134558
  O         0.9415787204       12.0154196124        8.1826193607
  O         3.6011806133       10.6528106391        7.4395953100
  C         1.4270076520       10.8338983032        8.8786088575
  C         2.7770449540       10.2586697657        8.5238231751
  C         0.8342190866       10.3205962477       10.0570334222
  C         3.0624439153        9.2003967211        9.4758124629
  S         1.7921704498        8.9551010662       10.8443706307
  H         1.2746320522       13.2882913924        6.4738173151
  H         1.8626841424       10.5364166926        5.9819428087
  H        10.1080637396        9.9045702065        6.5184304161
  H        11.7189264874        8.8280150192        5.1549167401
  H         5.7893152494        5.3995319722       12.6207253230
  H        13.7332820533        4.9186030064       14.2633028866
  H        12.0475858534        6.4847374778       12.9222262990
  H         3.2314682024        4.6817097664       12.0928929614
  C         9.6954899542        9.0494508625        5.7663480650
  C        10.8454169129        8.0886275171        5.4119307145
  C         4.3206749177        8.3507711673        9.4353197005
  C        12.1200232171        5.7488934302        9.1220826881
  S         5.7439411820        8.8890591178        8.2753383181
  S        13.7291829187        6.2597283896        8.2684927086
  C         4.6742818186        7.1463458158       10.2458150307
  C        12.4708205878        5.3133500798       10.5774714597
  O         8.4332391178        8.4061810072        6.4750217800
  O         3.7812049769        6.5969473459       11.2230488467
  O        11.4384535605        4.9735155462       11.5102473520
  C        14.7337286154        5.8475887863        9.6904237081
  C         6.7480740689        7.2376632536        8.8555361390
  C        11.9631844102        5.3322064513       12.8951009708
  C         3.9523432066        5.0872265776       11.2563588745
  C        13.8968793778        5.3776029349       10.8574526677
  C         5.9451287658        6.5680618561        9.9224381479
  C        13.3456822433        4.6356327235       13.1802310253
  C         5.5196854992        4.8209473698       11.6578659533
  O        11.4467778460        7.3081338209        6.6788339265
  C         8.9370772807        7.5125718309        7.4805617726
  O         6.4596519767        5.4186988340       10.4822916691
  O        14.4592902527        5.0006785763       12.1154771053
  C        10.3729763336        6.9893677308        7.5823490458
  C         8.1921444699        6.9279093765        8.6075270978
  C        10.7492164892        6.2731700389        8.7941291934
  S         9.1952405898        5.8634499904        9.8290805751
  H         9.2603630019        9.5140024360        4.7654262626
  H        10.6683940324        7.2291459528        4.6448705528
  H        13.1704490405        3.4722034070       13.0108790608
  H         5.8374833079        3.6916827405       11.7286052505
  H        11.2121107059        4.8936615505       13.6635513095
  H         3.6299935853        4.6725404797       10.1719655642
  H        15.8881659598        5.7938914142        9.6082494989
  H         0.0184226455       10.9404380017       10.7609452624
  O         7.1803329133        8.7359395529       11.5783710756
  O         8.3506259813        9.2487363344       11.0586286692
  H        10.7716204717       11.3795994631       10.8170209760
  H         7.7764900637        3.9372545468       14.2849304557
  H        14.2331324380        7.1846390510       12.9375205138
  H         9.0619771485        6.9381468226       12.5185490632
  H        12.2255998537       14.0690861764        6.2292698387
  H        11.2123253463       12.0017329421        6.9350514797
  H         7.3125689485       16.1618264842       10.1393427687
  H         8.8492704312        4.4448726018       17.2936668866
  H         7.0590044458        0.5932853724       14.4360299020
  H        11.0623406457        2.3001500539       10.0307248400
  H         7.1818830749        5.3689221740       19.1425720244
  H         7.2851556584        6.2631003373        2.8840563996
  H         3.9009044971       -0.4834502655       12.7351404441
  H         1.6804543435        2.1148145954        9.4771901660
  H         2.5537041873        4.4549392582        6.6016544384
  H         1.7965527504        4.0928466632        5.2771740928
  H         3.7696409645        1.5821617041        5.9051915690
  H         5.3901279487        1.5389521562        8.3721733343
  H        -2.5273985091       -1.4767742256       10.0791856360
  H        -0.7640263708        2.1029257222        7.7887791503
  H         7.1705587610       14.8199535356        8.3385424294
  H         4.6107051507       12.6163124824        9.1442160190
  H         9.3645339900       13.3847267730        9.6406086271
  H         7.1966878412       12.0744002073        9.6180543432
  H         6.8888173874       11.2415267621        6.8545770183
  H         8.2124422596       12.5466801450       14.3079689393
  H         3.4854672711       11.3882405710       12.3382871064
     165
 i =     3300, time =     1650.000, E =     -5831.4591183150
  H         4.0827033046        2.2486228421        8.7646641281
  O         4.9481388767        2.6871263516        8.4149455137
  H         4.7737668031        6.1228766868        6.7131738426
  H         4.7490579924        4.7480739094        7.6419025020
  O         4.2696177566        5.2171321866        6.8357514561
  H        11.0865177867       11.3409980513        8.6901182292
  O        11.4464410965       11.2650152447        7.7125267524
  H         9.2330230032        7.7417593821       13.3517860718
  O         9.2171970299        6.6908276632       13.3937107599
  H         3.8985677441       15.1211894690        8.5696110930
  H         3.9680130097       15.3556323550        6.9804175103
  O         4.2917578461       14.6791962038        7.7126156125
  H        10.4332337193       -5.4309302153       14.4030014979
  H         8.8936807906       -5.0419320941       13.7744517697
  O         9.7156958679       -5.6909806714       13.7091137219
  O         1.8055476336        3.9112352225        6.3155907871
  H         9.3424794289        2.8894500597        8.7901797528
  H         7.7222266800        2.8291848860        8.5911343903
  O         8.4346508046        2.6862917179        9.2961624140
  H         7.3891622823       12.8915043886        6.0060298919
  O         7.3227593849       11.8250591755        6.0476557253
  H         5.7026671448       11.4016861129       11.4214694107
  H         6.2480127126        9.3095440779       11.7155775703
  O         5.6157933996       10.7571935183       12.2379115628
  H         2.5002781153        1.8604101964        6.1366035538
  O         2.9700914829        1.1159048441        5.6014952717
  H        11.2261525302       13.7258158512        5.1973840660
  O        12.1936884583       13.4273855144        5.4104655597
  H        13.5026022600        8.2166641810       12.3024053265
  O        13.9242103462        8.0769990204       13.2378878076
  H         8.0528696140        5.4210463352       14.6024020894
  O         7.2814138329        4.7197615623       14.6630154821
  H         7.8140076215        0.7970846082       12.9489324102
  O         6.8863318869        0.5211577130       13.3678040493
  H         9.4962159800       15.6365210765        6.3330595768
  H        10.0762421587       15.0168615931        7.7603275210
  O        10.3737303100       15.5944739330        6.9106727156
  H         8.7220932609        3.1381710341       11.2907156932
  H         9.8352390680        2.3558626811       12.0553912444
  O         8.9595612352        2.9041600022       12.2708495732
  H        12.2315062888        1.1903531421       10.7173330054
  O        11.2975508960        1.6818644675       10.6715044244
  H        10.7632475496        8.9135460143       11.1500184767
  H        11.9748585237        8.4874707734        9.9818108243
  O        11.7508631703        9.0348997948       10.8372053510
  H         4.6905799694       13.2931150667       10.8208334773
  O         5.0605469960       12.6397578818       10.0804180613
  H         5.8768534823       -3.2821976032       16.8986060429
  H         4.9962641676       -3.6609168056       15.6438875800
  O         5.8868997633       -3.1748296126       15.8707841073
  H         9.9228056497       14.9756067218       10.0292314513
  O        10.2116958892       14.1367550979        9.5111130205
  H         6.0319773481        4.8897556822       19.9263903189
  O         6.6630428410        5.7081686377       19.9999129198
  H        10.7982979797        2.8280177559        6.6819164238
  H        11.6910287055        3.6606225511        7.8408651416
  O        10.7596420624        3.5535130205        7.4152834978
  H        11.1958071476       11.6028975826       12.5979791265
  O        10.8905556426       11.9670002386       11.6735747148
  H         8.7835394848       11.9693056398       12.7872803688
  H         6.3852146834       11.0796036891       12.8702479526
  O         8.0079748274       11.8595410421       13.4777153820
  H         2.8089331659        1.2869282856       10.4967076654
  O         2.4004838829        1.4816730967        9.5498349619
  H         1.8431114225       11.9984432196       12.4346672367
  O         2.8150541625       12.1254506420       12.7761444224
  H         8.0135768556        6.9959631944        1.9418721853
  O         7.8820156765        7.1572591429        2.9594979438
  H        -1.5710197502       -1.0582855486        9.5677108321
  O        -2.0101394470       -0.6956390637       10.4382224354
  H         0.3841258472        3.0049612922        7.9465259471
  O        -0.4049305316        2.5339849936        8.4120830317
  H         5.1309598550       -0.0149415802       12.7887149590
  O         4.2581252355        0.0653724616       12.1889312854
  H         6.3912835795       14.5213107570       10.5362653719
  O         6.9603696627       15.1025438432        9.9250178487
  H         6.2336102070       14.8189639786        7.6444098426
  O         7.1629417558       14.7471469955        7.1291355887
  H         8.1735412469       11.4913790248       10.1971037014
  O         8.2883049473       12.1424539628        9.3596063744
  H         7.5241005623        4.6741507551       16.4375847554
  O         7.7876334655        4.4268723079       17.4263652682
  H         2.7152021421       13.2748574024        7.5575898855
  H         3.3662249111       11.6803229561        5.4677615107
  C         1.9086871875       12.6468235734        7.0100456983
  C         2.6514798925       11.3811609798        6.3390334377
  O         0.9416182176       12.1960649230        8.2531334418
  O         3.5127399569       10.6980558008        7.3858564952
  C         1.4550341121       11.0444357015        9.0142183327
  C         2.6887741961       10.2357273198        8.5444489465
  C         0.8134324902       10.5291196686       10.1669774289
  C         3.0119389299        9.1410638243        9.4456314345
  S         1.7279087321        9.0408466402       10.9028329955
  H         1.2803329731       13.2687204555        6.2348403338
  H         1.8072307492       10.6433579521        5.9578061355
  H        10.0790048361       10.1452116322        6.3405643513
  H        11.8706696864        8.4941761981        4.7985336578
  H         5.9637068932        5.2799213382       12.5748265155
  H        13.8628251288        4.7785810773       14.2078467756
  H        11.8696726108        6.2708539870       13.2849031706
  H         3.3424091120        4.6421219239       12.1722391984
  C         9.7259790492        9.1947658873        5.6967270845
  C        10.9003826819        8.1002656475        5.3280296982
  C         4.3415666196        8.3590612932        9.4488422392
  C        12.1676903888        5.9979983583        9.2134120082
  S         5.7166073387        8.7471693915        8.3308931538
  S        13.7718103092        6.1371278453        8.1778504625
  C         4.5911460594        7.0729784314       10.1515579446
  C        12.4966552121        5.4317150775       10.6404306573
  O         8.6001937168        8.4362931352        6.5725925553
  O         3.6232750529        6.5269712707       11.0747794147
  O        11.3509168774        5.0576641385       11.5093633744
  C        14.7878401794        5.7934552740        9.7525282525
  C         6.7754823213        7.3704920615        8.9455300268
  C        11.8752048892        5.1440668360       13.0348784301
  C         4.0413647871        4.9977305106       11.3094460020
  C        13.9508439029        5.3825446546       10.9204637491
  C         5.9688313561        6.4981033736        9.8863554811
  C        13.4037414312        4.4450380541       13.1743242188
  C         5.5975632321        4.7813986717       11.5918161089
  O        11.4943736624        7.4812723577        6.5966934397
  C         9.0563310696        7.4439779784        7.4348513285
  O         6.4669846695        5.2395229599       10.4439292807
  O        14.5343019538        5.0039191272       12.1756247275
  C        10.4971869453        7.0532114801        7.5569975633
  C         8.1514103156        6.9551889292        8.4888110809
  C        10.7934516459        6.2652909587        8.7459464237
  S         9.3190780630        5.9537933400        9.7218136341
  H         9.0545232678        9.5115279212        4.7809144454
  H        10.3686401153        7.2224121890        4.7432143920
  H        13.2831566407        3.2633269339       13.0792153191
  H         5.6560574667        3.6185231134       11.7202421537
  H        11.0642604842        4.5092110140       13.5670274979
  H         3.6579789234        4.5236306700       10.2942210685
  H        15.9248311877        5.9750849407        9.8790198255
  H        -0.4022552149       10.6859128480       10.3758435946
  O         7.0828948728        8.5948917673       11.6308477286
  O         8.2562703429        9.2970585992       11.0716346867
  H        11.5305033139       11.4916930948       11.0221978141
  H         7.6227749009        3.8223634730       14.2578759190
  H        14.7611780897        7.4759754249       13.1964133869
  H         8.4220242647        6.4560531105       12.7405021712
  H        12.4536491448       14.1710401359        6.0918169643
  H        10.9297153244       12.0068295665        7.1826664169
  H         7.3848906214       15.8381956190       10.5079672902
  H         8.8269221365        4.3800594732       17.3665132128
  H         6.9130533417        0.9414429084       14.3207712024
  H        11.2806051552        2.1561771584        9.7439478695
  H         7.1637101048        5.6213096741       19.0862780707
  H         7.1435970359        6.4689583900        3.1989902623
  H         3.6704041810       -0.7243066370       12.5769365492
  H         1.3583954030        1.4728264392        9.6644764947
  H         2.6544715571        4.5021200694        6.4698216882
  H         1.7493631950        3.8398716698        5.2802608509
  H         3.5749049193        1.7111616714        5.0190180958
  H         5.6253226120        1.9279760842        8.5394284957
  H        -3.0500794269       -0.8521776061       10.1852934053
  H        -0.7701155071        1.7968660391        7.7712551168
  H         7.7690946347       14.6690196642        7.9986657494
  H         5.0464735097       13.1306665444        9.1727868320
  H         9.4702736152       13.3671677152        9.6643818988
  H         7.3656021129       12.6276919996        9.3455912655
  H         7.5436908961       11.6605181158        7.0559260127
  H         8.2244990854       12.6414688787       14.1210857182
  H         3.2846860008       11.2252079994       12.5307639031
     165
 i =     3350, time =     1675.000, E =     -5831.4746448214
  H         4.0166879414        2.8175853041        8.7937865860
  O         4.9830461046        2.9124740377        8.4093064892
  H         4.3699686204        6.1362412710        6.8814111195
  H         4.9054955376        4.7553303877        7.6341859284
  O         4.2099145472        5.1127126366        6.9444907105
  H        10.8176151359       11.3339354635        8.7062479838
  O        11.3484120858       11.2321484663        7.8202367204
  H         9.2901233847        7.5020913975       13.6481809854
  O         9.1988389010        6.5172851947       13.2417199633
  H         3.7031573978       15.4558276337        8.3727113429
  H         4.1528403245       15.3495821083        6.8433978754
  O         4.3709894374       14.8776989181        7.7694990696
  H        10.5175509358       -5.8666465126       14.4308308360
  H         9.1869907404       -4.9282851101       14.0111166338
  O         9.8572015719       -5.6305276298       13.6735305660
  O         1.7044448881        3.9873420829        6.3862419796
  H         9.1492246938        2.6240934842        9.0281616534
  H         7.6595343649        3.2685839346        8.9560036387
  O         8.2148192103        2.5437003696        9.4985688544
  H         7.0564446570       12.8698356805        6.2105329980
  O         7.4204333411       11.8943846924        6.0999038312
  H         5.1775521582       10.9363237462       11.4155200095
  H         6.3704498920        8.9794053998       12.1146810193
  O         5.3712184497       10.7090152936       12.3941840217
  H         2.9136175857        2.1188236469        5.6453284431
  O         3.1037591697        1.1541199075        5.3483616956
  H        11.1263594753       13.7508725178        5.1592642925
  O        12.0661522870       13.3900883611        5.4536417448
  H        13.2888702633        7.9917640002       12.5580377060
  O        14.0000984769        8.0659116522       13.3227917547
  H         7.9513792505        5.5193324263       14.4488528832
  O         7.3957720794        4.6790622209       14.6868835376
  H         7.6432526434        1.4565622888       13.0341505981
  O         6.9991076499        0.6422028478       13.3143933181
  H         9.6630061875       15.3307333885        6.4568740011
  H        10.4832719051       15.0642708334        7.8554120099
  O        10.4823418163       15.7149052877        6.9723668531
  H         8.5250137219        3.1516045220       11.3558859672
  H         9.8246072270        2.5028678120       11.9474958958
  O         8.9185162094        2.9115345803       12.2996367240
  H        12.1422552213        1.1977379539       10.7891749080
  O        11.3378768267        1.8438002964       10.6108873487
  H        10.7995252463        8.7708330403       11.4699702917
  H        11.9163017741        8.1808421873       10.2659998318
  O        11.7132316833        8.9145334765       10.9741474871
  H         4.3620715171       12.8727034170       10.5308624655
  O         5.2573059722       12.6610951517       10.0178713104
  H         5.6852843154       -3.2879738764       16.9991655122
  H         5.2014166600       -3.8717099969       15.5992367493
  O         5.8218829818       -3.1309256645       15.9802762690
  H         9.8655064050       15.1440365353       10.0728488904
  O        10.2097019586       14.3380491468        9.4967456373
  H         6.0129316184        5.1155252332       20.1760496095
  O         6.7501068271        5.8267611411       20.0200548327
  H        10.7048539382        2.5123868747        7.4061016955
  H        11.5711086832        3.8815198382        7.0367397738
  O        10.6559960438        3.5667710988        7.4149985962
  H        11.0854199084       11.4064011215       12.7232155789
  O        11.0868504521       11.8734785160       11.7992695664
  H         8.6096687422       12.1564663511       12.6854579518
  H         6.1414332746       11.3359077110       12.6601454789
  O         8.1467355213       11.6621299592       13.4646089538
  H         2.2238690357        0.9566576866       10.5650734223
  O         2.2536580076        1.2933437510        9.5977500276
  H         1.8932856411       11.6794916695       12.2080026091
  O         2.6655837574       12.2424995098       12.6127232104
  H         7.6036252294        6.7967948058        2.0836252295
  O         7.9122788292        7.1734311290        3.0089539657
  H        -1.5379838920       -1.4950281550        9.7397183683
  O        -1.9896363261       -0.7751601623       10.3420235842
  H         0.0594393943        2.9935978868        7.6100424923
  O        -0.5520245697        2.4695948159        8.2702268905
  H         5.1420057754       -0.0163798491       12.6138798177
  O         4.2461601047       -0.2963509410       12.1196657121
  H         6.3433853812       14.6863386758       10.6959294927
  O         7.0196392369       15.0153006698        9.9928040805
  H         6.3061047796       14.7482665879        7.4186472681
  O         7.1965550278       14.8798359440        6.8776682735
  H         7.9064129476       11.3100794131        9.5760866193
  O         8.2878663110       12.2334567354        9.2285424652
  H         7.4584470045        4.3013948119       16.6116935952
  O         7.7661955364        4.4659833433       17.5990675573
  H         2.5304965198       13.5083817057        7.2986852688
  H         3.4302225142       11.8087056865        5.6976130652
  C         1.7962550839       12.6612212086        6.9988960992
  C         2.5795718823       11.3967864146        6.3757020776
  O         0.9614215256       12.3184878858        8.2353525211
  O         3.4003748551       10.5633825603        7.4547762335
  C         1.4202759455       11.2305943678        9.0674628168
  C         2.6573247387       10.3669280626        8.6870905014
  C         0.8176617219       10.6411800989       10.2009909817
  C         2.9992234393        9.1916953441        9.4926871335
  S         1.6989184190        9.1619896193       10.8410047399
  H         1.0050909785       12.9717864953        6.1818445384
  H         1.8653645047       10.6699503122        5.7844384107
  H        10.2894276090       10.0152956146        6.2705580946
  H        11.6407700332        8.6351859146        4.5211696771
  H         5.9534337883        5.3309591292       12.5570074748
  H        13.7942195184        4.3799208939       14.2100131862
  H        11.9097816624        5.9817765758       13.5603091326
  H         3.2942441180        4.7204507390       12.2626163154
  C         9.7201618110        9.1859658935        5.6261171525
  C        10.7987921695        8.1055663785        5.1503194294
  C         4.2190439934        8.2713186175        9.4507840801
  C        12.1915924154        6.0411766995        9.2598204743
  S         5.8106903263        8.6845574503        8.2791176192
  S        13.8053345095        6.0593390411        8.2780862640
  C         4.5630473816        7.0707089102       10.1922549828
  C        12.5589497060        5.5309223383       10.6210601773
  O         8.6070598890        8.5739272486        6.4621271861
  O         3.5878517832        6.3116541451       10.9543575219
  O        11.5596109670        5.1905727207       11.5473596218
  C        14.8096816485        5.6784759021        9.7656513023
  C         6.8295993044        7.1630278417        8.9393876593
  C        11.9913281770        4.9537077766       13.0276967397
  C         3.9997394133        4.8427070556       11.3509809601
  C        13.9784139871        5.3732821339       10.9268591635
  C         5.9611057556        6.4510408611        9.8590590615
  C        13.4026274809        4.2607433921       13.1038283037
  C         5.5930759059        4.7259156091       11.6278780095
  O        11.5925472709        7.6485937559        6.5145778307
  C         9.1302538595        7.6301628253        7.4257654201
  O         6.4152381004        5.1830283296       10.3595833259
  O        14.4527415868        5.0809973140       12.2901151631
  C        10.5903300858        7.1587832428        7.4429284439
  C         8.2584289462        6.9581036447        8.5370644159
  C        10.9347231484        6.3647499981        8.6303340496
  S         9.2887784582        6.0096204823        9.6916792464
  H         9.1727932760        9.7601759806        4.7620489547
  H        10.3241936533        7.1590259064        4.6382117191
  H        13.3340289365        3.1171797433       12.8110012095
  H         5.8011350064        3.5859420624       11.7800101039
  H        11.1218033181        4.2478358567       13.2733547091
  H         3.5711722918        4.1585313225       10.4878829976
  H        15.9612309524        5.5658406105        9.6755936249
  H        -0.2084716808       10.9325869166       10.8363686114
  O         7.1355750143        8.4072645313       11.6984036828
  O         8.1001446205        9.3732488723       11.0712479616
  H        11.5262596780       11.0962719280       11.2362821278
  H         7.6355665693        4.0430246978       13.9083510721
  H        14.9059914908        7.6930153538       12.9881254565
  H         8.7586052313        6.6773045787       12.3219784448
  H        12.4147642114       14.1948961086        6.0178483291
  H        11.9160959807       12.1045749017        7.6665771576
  H         7.5333083739       15.8362268606       10.3642601520
  H         8.7873391037        4.3519541356       17.5462517310
  H         6.5224946601        1.0707477321       14.1586903301
  H        11.5585817306        2.1963315389        9.6549276595
  H         7.1119068157        5.5590299674       19.0660615071
  H         7.1227796095        7.0082676727        3.6561112858
  H         3.7344333638       -0.9558596471       12.7690230247
  H         1.2741203772        1.2735632767        9.2777139075
  H         2.6316540627        4.4952777039        6.4455451809
  H         1.1832029720        4.3372628362        5.5637515617
  H         3.3978190529        1.2604040858        4.3346999042
  H         5.4154048773        1.9983912774        8.6413699361
  H        -2.8994661760       -1.2248019653       10.6193262256
  H        -0.6234116499        1.4961497441        7.9641380303
  H         7.8801929254       14.6334681272        7.6225013604
  H         5.0282284205       12.7897252447        9.0067544828
  H         9.5864972411       13.4994201084        9.6187262647
  H         7.6036751039       12.9300431097        9.6344056261
  H         8.1167050286       11.9226390389        6.8664029748
  H         7.4773899464       12.3799476405       13.8520644404
  H         3.4477375544       11.5606560592       12.7517789014
     165
 i =     3400, time =     1700.000, E =     -5831.4374603037
  H         4.0116564251        2.9207346678        8.6132966482
  O         5.0451211918        3.0569655351        8.5242577539
  H         4.4968624016        5.8150450630        7.7235768611
  H         4.7742727130        4.3545587906        7.1950275603
  O         4.1583115330        5.1721672549        6.9832517355
  H        10.6102891136       11.8796554864        8.4084571677
  O        11.2729878014       11.1911028678        8.0013010178
  H         9.0304307016        7.2410143897       13.6534210988
  O         9.1545851882        6.3667864142       13.1111719429
  H         3.5476039228       15.1886878414        8.3613670074
  H         3.9956323672       15.2175776274        6.8323987178
  O         4.4282275275       15.0932366974        7.8084771795
  H        10.6122516632       -5.7100312211       14.5681042089
  H         9.3829497659       -4.8099054533       13.7709507799
  O        10.0928986522       -5.5727630849       13.6845152017
  O         1.5305139044        3.9918633094        6.4297396088
  H         8.9013998567        2.8742636361        9.2133404061
  H         7.3603800163        3.3358181467        9.5001472979
  O         8.0117287832        2.5221473059        9.6410945482
  H         7.2845960219       12.9330204600        6.2219171719
  O         7.5306890117       11.9476655133        6.1408496182
  H         4.8520077815       10.7822074836       11.4920597889
  H         6.3352505481        8.8032354360       12.2008022312
  O         5.1525062418       10.5857820705       12.4796914204
  H         2.8975698294        2.2200267739        4.8950207540
  O         3.2285962126        1.2156036016        5.1160147962
  H        11.1124291612       13.1937730738        5.0136777983
  O        11.9714612780       13.3624447244        5.5512219373
  H        13.3852432635        8.5541660393       12.7119838095
  O        14.0366116563        8.0935908594       13.3784933379
  H         7.8157460749        5.4915923592       14.1168406668
  O         7.4911225543        4.6107151715       14.6223783176
  H         7.6385659242        1.6690809539       13.0915464332
  O         7.0796193005        0.7951940550       13.2762004543
  H         9.6420224496       15.7972743253        6.6158005070
  H        10.3501979543       15.3238633664        7.9908836188
  O        10.6141575770       15.7586581676        7.0112231787
  H         8.6246687853        2.9168232105       11.2804153174
  H         9.8725992622        2.9901295111       12.3514214558
  O         8.8436223138        2.8911599242       12.3393355003
  H        11.8025866726        1.2215960890       10.0644621789
  O        11.4080754927        2.0533709782       10.5555477741
  H        10.7744625605        8.7410996679       11.6793800879
  H        11.5917637675        8.4975059502       10.2082088123
  O        11.6797812922        8.7924642064       11.1925769441
  H         4.7114345947       13.3282452481       10.3001022218
  O         5.3590175848       12.5950971128        9.9448665393
  H         5.6898021227       -3.1770135646       17.0435461897
  H         5.2988262275       -3.9658036686       15.6963622447
  O         5.7713793572       -3.0931692276       16.0117921538
  H         9.8698387158       15.1033186415       10.2425846428
  O        10.2147477631       14.4990477235        9.4729898941
  H         6.1356984466        5.3237215137       20.5100193987
  O         6.8167607685        5.9819216289       20.0913958997
  H        10.4879018720        2.6064624758        6.9159377628
  H        11.0972925426        4.1888210352        6.8791971009
  O        10.5910848938        3.5030525830        7.4793928357
  H        10.9339826006       11.4574808314       12.8471939602
  O        11.2914485433       11.7423008055       11.9098689262
  H         8.6092637479       12.2440489967       12.7683179237
  H         6.0811160918       11.0461473299       12.6174989427
  O         8.1569368810       11.5443648878       13.4256090855
  H         1.8076403017        0.4530294750       10.3584901662
  O         2.1648220199        1.1254565783        9.6349310976
  H         2.0139096710       11.6537799318       11.9866661896
  O         2.5832551402       12.3593162319       12.4832733485
  H         7.4050466737        6.7386342509        2.2939296611
  O         7.9538379725        7.1753976959        3.0631166379
  H        -1.1081216042       -1.5358180615       10.0801904726
  O        -1.8913969622       -0.8936613001       10.2687418919
  H        -0.1544846430        3.0294220196        7.5328261721
  O        -0.6547002769        2.3479564756        8.1557067748
  H         4.7931031527        0.0635988249       12.5729681554
  O         4.2412173373       -0.5972650332       12.0014967900
  H         6.2388621444       14.8533171483       10.7800414282
  O         7.0473538716       14.8778625233       10.0876190513
  H         6.4908144478       15.6554708908        6.6763373825
  O         7.2688210909       14.9800190047        6.6700922356
  H         8.0449809881       11.2939093602        9.1941300448
  O         8.2451927038       12.2931690398        9.1362498078
  H         7.7372234587        4.7669703917       16.7652088794
  O         7.7525123185        4.4528782368       17.7665589931
  H         2.5065476898       13.5424084202        7.2585156305
  H         3.3018336089       11.6529942309        5.5679437613
  C         1.7627214075       12.6982505601        6.9999713238
  C         2.5258529139       11.3513594100        6.3728573475
  O         0.8966988017       12.3385665155        8.3520738891
  O         3.4273449087       10.6235587371        7.4075785497
  C         1.4493381809       11.1957288306        9.0175649004
  C         2.6907106165       10.4071605912        8.6097353570
  C         0.8338573611       10.7551046879       10.2321178932
  C         3.1338897100        9.2978605360        9.5424008421
  S         1.6642080730        9.1774327242       10.8925396620
  H         0.9016377362       12.9433478801        6.2562874379
  H         1.7698116401       10.5448104701        5.9677545627
  H        10.1541586885       10.1897732125        6.0605682198
  H        11.5590903613        8.5368533644        4.3455185469
  H         5.7960305016        5.4422850047       12.5332785456
  H        13.8176905248        3.7218891818       14.0022738205
  H        12.2023508906        5.8495540786       13.6041066699
  H         3.3204108593        4.6120364680       12.3110983289
  C         9.7304713721        9.2768785382        5.4646746563
  C        10.7548209503        8.1254305647        5.1076561589
  C         4.2850086717        8.2561627659        9.3909090753
  C        12.2528099012        5.9060255283        9.2417621655
  S         5.8068826004        8.6862156324        8.2459374245
  S        13.9163331189        6.0721732992        8.3360368600
  C         4.5680554536        6.9127880754       10.0088035407
  C        12.5671856560        5.5768680135       10.6430837140
  O         8.5068643235        8.5883125749        6.4514072936
  O         3.5755268465        6.2034401036       10.8997621477
  O        11.4646825360        5.3072178968       11.6281133966
  C        14.9407342250        5.4221811023        9.7857083119
  C         6.7482097254        7.1608369427        8.7431638623
  C        12.0428961505        4.8259132109       13.0523730408
  C         3.9859340657        4.7361003249       11.3601128452
  C        14.0524020095        5.4031703504       10.9640366545
  C         5.9671807473        6.3715525314        9.7785727891
  C        13.4659966364        4.0957110621       12.9506815507
  C         5.5503831107        4.6955022720       11.6627431277
  O        11.4992793703        7.6703914667        6.4223771408
  C         9.1188446835        7.7502595612        7.4065005087
  O         6.3199412959        5.1223858336       10.3618521750
  O        14.5277592424        5.1144796788       12.3321995289
  C        10.5453586739        7.3723241641        7.4859142065
  C         8.2067377661        7.1567246913        8.5101515709
  C        10.9274427753        6.4972698992        8.7109784292
  S         9.3790898924        6.0147713041        9.6316092270
  H         9.1636052603        9.6732764836        4.5266536248
  H        10.1391295488        7.2375967468        4.6407289219
  H        13.4842651623        3.1887813129       12.1947438447
  H         5.9911238322        3.6480334928       11.9336247552
  H        11.1381455422        4.2701705894       13.4914486425
  H         3.6321882860        3.9535387318       10.5496086614
  H        16.0690364492        5.3185624828        9.5475339108
  H        -0.1232401387       11.2462515860       10.8550594709
  O         7.2319095614        8.3902647387       11.8034350985
  O         7.9086620615        9.3562175594       11.0615070582
  H        10.9690953076       10.9189301796       11.3380185401
  H         8.2352867940        3.9745049696       14.2564264642
  H        14.4543230005        7.2669256588       12.9032187696
  H         9.4190847889        6.6551810991       12.1480895771
  H        11.9793987922       14.3871647598        5.7187965824
  H        11.9272910064       11.8257111612        7.5142045054
  H         7.2502801388       15.8816588036        9.8761419680
  H         8.7447316226        4.2590778017       18.0070095493
  H         6.7322595222        1.0248165041       14.2061071482
  H        11.9062765734        2.7732682447        9.9848993274
  H         7.2209788707        5.4447878553       19.2806917173
  H         7.2649940233        7.6038073871        3.7104649813
  H         3.6682502841       -1.1944715693       12.6081717934
  H         1.3454487342        1.7659539559        9.5388713266
  H         2.3830283046        4.2449457716        6.9990298140
  H         1.1788696936        4.9099717140        6.0988027839
  H         3.4595138832        0.7972958870        4.2230380578
  H         5.2810074807        2.1019191991        8.0777840163
  H        -2.6534389557       -1.4698799267       10.6390238444
  H        -0.9472873745        1.5407208673        7.5584401613
  H         7.6240731516       14.7580321037        7.6156423377
  H         4.9610916681       12.2189232366        9.0542739643
  H         9.5302103294       13.6995737904        9.4066361870
  H         7.3527964443       12.7748135417        9.4533115217
  H         8.1888377382       11.8911324368        6.9549861770
  H         8.2208947989       12.0108376102       14.3433648390
  H         3.2664502220       11.7597634568       12.9871924725
     165
 i =     3450, time =     1725.000, E =     -5831.4292578427
  H         4.2042125600        2.8379268596        9.1055752040
  O         5.1147371429        3.0221727546        8.6380545325
  H         4.4109476191        5.4226997113        7.9647617185
  H         4.5945455420        4.4396728266        6.7406106610
  O         4.0661528470        5.3115427204        6.9863651535
  H        10.4712435303       11.9484471626        8.3082548897
  O        11.1826886343       11.2053925095        8.1950137067
  H         9.4002965337        7.3012687859       13.2080296098
  O         9.1404794111        6.3252075144       13.0459795445
  H         3.8871323373       15.5970801820        8.6426998827
  H         3.7649817455       15.6092853414        7.0313001962
  O         4.4118155101       15.3197503393        7.7882760796
  H        10.6051965179       -5.2225522576       14.6511870060
  H         9.4127673462       -5.0676846560       13.5274359295
  O        10.3206813366       -5.5871526196       13.7235677337
  O         1.3351524486        4.0017825286        6.5166644852
  H         8.4737175111        2.8310903209        8.8719785684
  H         7.0185810895        3.1941958363        9.4846494295
  O         7.8585212737        2.6483251407        9.7034504695
  H         7.5427910942       13.0042330368        5.9015696901
  O         7.6666982754       11.9784533421        6.1426377103
  H         4.8399597463       11.0422345693       11.6823806210
  H         6.2208353004        8.8414975350       12.1460182309
  O         5.0226734548       10.3998157393       12.5160614121
  H         2.5657988708        1.8920235768        4.7918374726
  O         3.3657021504        1.2704946478        4.8889094660
  H        11.3731074338       12.5606427513        5.1502553801
  O        11.8707144150       13.3300637796        5.6329829938
  H        13.4630444602        8.7179416212       12.7562513513
  O        14.0497167187        8.1518700679       13.4004882264
  H         7.8693392534        5.0265411155       13.7326845943
  O         7.5703529624        4.5223381444       14.6242815984
  H         7.9952119683        1.2240599913       13.0024857789
  O         7.0548847402        0.9337971242       13.2766695525
  H         9.6392767154       15.6137962818        6.7297979864
  H        10.5962378711       15.4434637219        7.9742493185
  O        10.6678929786       15.7675042468        6.9140930946
  H         8.4109204809        2.7993382706       11.4347334953
  H         9.8315098482        2.5507966100       12.2962344183
  O         8.8542486391        2.9140407287       12.4166681512
  H        12.1175422255        1.5628535325       10.0464988650
  O        11.5217228517        2.3100831176       10.4730576106
  H        10.9103440816        8.6372513479       12.1119614739
  H        11.1716040543        8.9628578996       10.4882043054
  O        11.6406162784        8.6605713221       11.3711167835
  H         5.3199023824       13.2577233230       10.3254776885
  O         5.3929247311       12.3296648174        9.8437070891
  H         5.7071961296       -3.0519634758       17.0314809131
  H         5.2875953564       -3.9549048754       15.7576740219
  O         5.7588480854       -3.0653380234       15.9980055228
  H         9.5305616387       15.2669108380       10.0626085416
  O        10.1444099291       14.6255304067        9.5440681720
  H         6.0862272339        5.5008134060       20.4786599554
  O         6.8614004968        6.1465494937       20.2622347480
  H        11.1113960721        2.7580376844        7.2339525333
  H        10.5194409560        4.2187140497        6.8334898633
  O        10.4821966020        3.5320705064        7.6101306820
  H        11.7260808779       11.2659074445       12.8838936461
  O        11.4370901003       11.6978997568       11.9746142173
  H         8.6517784789       12.0896531364       12.7954671655
  H         5.7458324831       10.8737119732       13.1135647929
  O         8.1452364512       11.4667157626       13.4405788948
  H         1.9868424037        0.3051299374       10.3912985331
  O         2.0466775726        1.0357267353        9.6560149458
  H         1.9414050764       12.0610587544       11.6510232456
  O         2.4766017099       12.3899114792       12.4826235225
  H         7.9701156742        7.0584744928        2.1202025361
  O         8.0080669064        7.1879492158        3.1573907263
  H        -0.7808967945       -1.3247961049       10.1899504456
  O        -1.7640476582       -1.0152317671       10.2000518374
  H        -0.1582448955        2.8839835444        7.4705825438
  O        -0.7098908089        2.2226827563        8.0773431400
  H         4.5421394930       -0.3273191343       12.7387901094
  O         4.3488687208       -0.6935140479       11.7934618700
  H         6.6300492394       14.9225388978       11.0379224068
  O         7.1149395549       14.7742131402       10.1516347036
  H         7.0219702606       15.6444882025        5.7279850125
  O         7.4047692543       15.1343317487        6.5424608939
  H         8.3910035211       11.4482322522        9.6326651288
  O         8.1985339652       12.3033512746        9.0385213272
  H         7.7507798307        4.7538719316       16.9139257318
  O         7.7677848705        4.4361662947       17.9157976749
  H         2.6930079202       13.2541051792        7.3842309690
  H         2.9472326208       11.6696601578        5.4140479430
  C         1.7485993970       12.6530634084        7.0542980986
  C         2.3646815947       11.3983171692        6.3727793792
  O         0.9792251033       12.2621508893        8.2831053984
  O         3.4846574888       10.8149211810        7.3711639143
  C         1.5740963897       11.1064593927        9.0350274905
  C         2.7728482803       10.3777213569        8.5616714119
  C         0.9080800727       10.5964285457       10.2705403723
  C         3.0816248273        9.2032742884        9.5552881746
  S         1.7480848699        9.1435564324       10.9568109807
  H         1.0086749916       13.2344736496        6.3603128418
  H         1.6842852296       10.4578471602        6.2430548341
  H         9.9472647563       10.2607069915        5.8731282182
  H        11.5439587486        8.5291743759        4.4472506715
  H         5.8303790915        5.5834658403       12.4515606483
  H        13.8799520211        3.4197160136       13.7018296332
  H        12.2820655186        5.7843721808       13.7584515914
  H         3.3496517093        4.5893677064       12.2235376271
  C         9.5107583246        9.2727980452        5.4572175296
  C        10.6737925080        8.1155881307        5.1297452183
  C         4.2729201563        8.2843634603        9.3795409369
  C        12.3239418559        6.0206337045        9.2906179509
  S         5.6802626313        8.7225121137        8.2307429489
  S        14.0341578183        6.0812432093        8.3111659148
  C         4.5002060172        6.8856246480        9.9088869972
  C        12.5641400453        5.5257182410       10.6220984410
  O         8.5429977221        8.6329496337        6.4023594504
  O         3.5487035845        6.2453984215       10.7677147652
  O        11.5753088371        5.3720754109       11.7010101318
  C        14.8289255526        5.4301940544        9.8387036707
  C         6.7486177983        7.1712599937        8.8100834548
  C        12.1536938916        4.8308123850       13.0536569677
  C         4.0071669813        4.8404307649       11.3030385209
  C        13.9920675790        5.3283791467       10.9778623301
  C         5.8476322868        6.2811586929        9.6265741613
  C        13.4885338459        3.9809168821       12.7635950023
  C         5.5585143997        4.7799933231       11.6290817557
  O        11.4000690424        7.6426513639        6.4597325899
  C         9.1116572329        7.8381466085        7.4742599242
  O         6.4100894490        5.1012609662       10.3073625708
  O        14.5496270910        4.9810561495       12.2594577085
  C        10.5125245804        7.4520877984        7.5242217943
  C         8.2669898874        7.1055902986        8.5349990756
  C        10.9845914902        6.5985643648        8.7244111067
  S         9.3924219543        6.0649096689        9.5527816321
  H         8.9060330433        9.6337657801        4.5339612270
  H        10.1470072707        7.1830482940        4.6499200104
  H        13.3689104817        3.1920652378       11.9051322171
  H         5.9326546042        3.7248653036       11.9824310086
  H        11.2752550805        4.1991203403       13.4740442987
  H         3.7814719909        4.0514144924       10.4633669080
  H        15.9787452208        5.3144095344        9.8255432513
  H        -0.2503816019       10.7873492758       10.6798744882
  O         7.1997194608        8.4216391336       11.9561041953
  O         7.7990298934        9.3708067136       10.9841694962
  H        11.6300081774       10.8200676807       11.4479421312
  H         8.1958700202        3.6915338894       14.4588333782
  H        13.6814524698        7.2032744315       13.2048813722
  H         9.4554020322        5.9939387729       12.1163992724
  H        11.2158050340       13.8379706582        6.2670776774
  H        11.5316119293       11.3741702282        7.2299964553
  H         7.3314996318       15.7679131656        9.8389393866
  H         8.7274306440        4.1173722235       18.1179915348
  H         7.1446257665        0.9655794940       14.3263423168
  H        11.6213193135        3.0698685178        9.7608517276
  H         7.1917809549        5.8400200914       19.3238121498
  H         7.1996746299        7.8098194547        3.3444034581
  H         3.5367511847       -1.3595952927       11.9349096665
  H         1.1542278576        0.8827367718        9.0875900141
  H         2.3229530302        4.2317332847        6.8257117688
  H         0.9768050965        4.8948368122        6.1255067992
  H         3.5044125865        0.8046148782        3.9414374826
  H         5.3127970842        2.0567087535        8.2319258979
  H        -2.3384732031       -1.8019533883       10.5817883022
  H        -1.3082457902        1.6836122712        7.4155148806
  H         6.7113063464       14.7588461178        7.2231119372
  H         4.8215176350       12.4242811422        8.9971135741
  H         9.5728667571       13.7653265837        9.3711505757
  H         7.2085821817       12.5564713853        9.2978854162
  H         7.7397712714       12.0087457659        7.1790461737
  H         7.8652884395       12.0380959340       14.2840786906
  H         2.9800331814       11.5123596014       12.7584026813
     165
 i =     3500, time =     1750.000, E =     -5831.4199206814
  H         4.5824919622        2.6254121322        9.5192034042
  O         5.1826702803        2.9203773829        8.7283380392
  H         4.2393656182        5.2241490528        7.8728170144
  H         4.6947077544        5.0000891095        6.3618931154
  O         3.8970030032        5.3984016474        6.9025804346
  H        10.3422870953       11.9331113111        8.2907072442
  O        11.0611152580       11.1746752063        8.3676136991
  H         9.3909274557        7.3112885041       13.0878898523
  O         9.1466339276        6.2865864714       13.0462205447
  H         3.5831504915       15.2834067288        8.4027658845
  H         3.9623597421       15.8458606058        6.8797302380
  O         4.3829251148       15.5077853872        7.7513860782
  H        10.7051637735       -5.7619188310       14.8299447738
  H         9.7013176235       -4.8100816266       13.8851645987
  O        10.4184876748       -5.6129870114       13.8409006733
  O         1.1792598763        4.0149333737        6.5987871215
  H         8.4402083627        3.2190399060        9.0568766628
  H         6.8381758548        2.9575665120        9.2345107068
  O         7.7694399689        2.7059404153        9.6719872028
  H         8.0782664573       12.9690013838        5.9048426399
  O         7.8045606237       11.9821308580        6.0838770670
  H         5.3163723628       10.5227047609       11.5849743369
  H         6.2545667910        9.1575932531       12.4164889083
  O         4.9354684079       10.2708001392       12.5267125955
  H         2.5217395139        1.6389605206        4.9796097964
  O         3.4800604439        1.3367565355        4.7077546965
  H        11.1738957747       12.6433301878        5.0775661643
  O        11.7687513608       13.1847771226        5.7388423531
  H        13.3632448069        8.4549178545       12.5960027063
  O        14.0321782110        8.2612391249       13.4004000831
  H         8.5596975755        4.7708830951       14.6270245827
  O         7.5834067387        4.4112771402       14.7260978471
  H         7.5318408632        1.7826786708       13.0472967502
  O         6.9699245588        0.9556060626       13.3017952951
  H         9.6961160821       15.8982520570        6.6690417482
  H        10.4850224591       15.1650496265        7.8506664507
  O        10.7018960184       15.6715270842        6.8693240941
  H         8.4944783744        3.6222245924       11.9809478418
  H         9.7485273655        2.5813215784       11.6621053402
  O         9.0537316840        2.8805849180       12.3905785261
  H        12.1945675010        1.7196001700       10.3331630019
  O        11.6176020094        2.5904781724       10.3978108120
  H        11.2498353020        9.1402974568       12.2264783831
  H        10.7889663751        8.4779831006       10.8288833643
  O        11.6495401513        8.5413436349       11.4275411302
  H         5.4065116485       12.9612050392       10.2476030279
  O         5.3752119096       12.0242128383        9.7497569854
  H         5.9180710813       -2.7904183330       16.9196891505
  H         5.0775599837       -3.8210103313       15.9509702132
  O         5.7795057642       -3.0583842452       15.9258312698
  H         9.6560848226       15.6134069987       10.0036676913
  O        10.0685240872       14.7245967529        9.6292357028
  H         6.1333543544        5.6904637963       20.6111943884
  O         6.9167606372        6.3439812460       20.4379238987
  H        10.2845630483        2.7121802381        7.2175953743
  H        10.0949324133        4.3149888706        7.0895700842
  O        10.3732890127        3.5823712334        7.7838586359
  H        12.2687320933       11.6761308708       12.7994163581
  O        11.6309393674       11.6859588186       11.9937338919
  H         8.6352592037       11.9852275320       12.8194415153
  H         5.4769989677       10.8267322779       13.2155326407
  O         8.0747530848       11.4040993752       13.4806015719
  H         2.2392795373        0.4583914475       10.4913233623
  O         1.9423759083        0.9519351422        9.6258959368
  H         1.6887414962       12.2469593306       11.6764754907
  O         2.3172814615       12.3654004966       12.5024958302
  H         8.1715310661        6.6986935617        2.3236146971
  O         8.0823372409        7.2461445320        3.2140703631
  H        -0.7334884405       -1.6194317891        9.9781642194
  O        -1.6235067042       -1.0842578358       10.1302244257
  H        -0.1237642786        2.7498448348        7.5638435487
  O        -0.7408981024        2.0471414336        8.0272117825
  H         4.9317225506       -0.2775212966       12.3949118135
  O         4.4732640801       -0.7091537583       11.5566792025
  H         7.3073606130       15.0081649716       11.2679160294
  O         7.1662873418       14.7842061272       10.2583898449
  H         7.7518167738       15.1996056552        5.4313727178
  O         7.4769921573       15.3019723879        6.4134314579
  H         8.5937263256       11.4060423358        9.5282179807
  O         8.2185782148       12.2075526227        8.9935774934
  H         7.5564939439        4.3405433333       16.9983786416
  O         7.7767189657        4.4608130787       18.0134205730
  H         2.6169135856       13.3684121623        7.5682620769
  H         2.9989454496       11.4171129882        5.3902185234
  C         1.8007686842       12.6836974130        7.1026038454
  C         2.4203253668       11.3482803152        6.3874612627
  O         0.9534977512       12.1732890178        8.3660214995
  O         3.4562165078       10.7935062395        7.4463921777
  C         1.5613459879       11.0605354411        9.0845676889
  C         2.7900157590       10.4146981615        8.6679979964
  C         0.8743187651       10.4397707853       10.2201129738
  C         3.0871932743        9.0882424181        9.3508652748
  S         1.9610560285        9.0457149932       10.9077454008
  H         0.9304571528       13.1942567793        6.5095244405
  H         1.5298492902       10.5692603628        6.3333739566
  H         9.9228704404       10.1323212541        5.9513045993
  H        11.3397463395        8.6344442360        4.3797124780
  H         5.9188619842        5.7891447051       12.3443680438
  H        13.9023244623        3.6426329623       13.8466534964
  H        12.3095635752        5.6639066301       13.8022149911
  H         3.4783877901        4.7518113941       12.2815102706
  C         9.4856353273        9.1646940842        5.5217464087
  C        10.5843140342        8.1280961937        5.1382940392
  C         4.2482293237        8.1975555538        9.2885185870
  C        12.3115084517        6.2515369969        9.2949345414
  S         5.6664294561        8.7120338461        8.2252800767
  S        13.9627806215        6.1213677358        8.3009869240
  C         4.5359402809        6.9289023975        9.9886256613
  C        12.6217773016        5.6856722946       10.5811150333
  O         8.3757525548        8.6173873335        6.5557513658
  O         3.4954063232        6.3226874506       10.7041268488
  O        11.6259232098        5.4368637339       11.6664036391
  C        15.0056361059        5.6084355677        9.7176130490
  C         6.7249351479        7.3069799644        8.7797781420
  C        12.1526221644        4.7423604021       13.0435719741
  C         3.9581389054        4.9678471688       11.2519532227
  C        14.1031749292        5.2995708838       10.8141906412
  C         5.9149908918        6.4442512059        9.6664473822
  C        13.4179817044        3.8020552413       12.8003678469
  C         5.5969160113        4.9775240690       11.5299773503
  O        11.4995956092        7.7756317087        6.4151007701
  C         9.0598265032        7.7966357215        7.5314042174
  O         6.4335171676        5.2202626226       10.2252179128
  O        14.5106874333        4.7200803550       12.1459545892
  C        10.5711977384        7.4073106812        7.4800878006
  C         8.1962633868        7.1437020768        8.5015198673
  C        10.9626244417        6.6361381202        8.6784236621
  S         9.3394180632        6.0510568020        9.6169632325
  H         8.9133007930        9.4643795158        4.5573843529
  H        10.1467935002        7.1423121186        4.6834468589
  H        13.3417710011        2.7682383977       12.2661345887
  H         5.9603124160        3.9098139868       11.8598300433
  H        11.2528988600        4.0881601585       13.3752127223
  H         3.6812572030        4.0983953990       10.5195264941
  H        16.1279522468        5.3361591049        9.6258137638
  H        -0.1590337792       10.8442624592       10.7561233031
  O         7.0957736271        8.5537475348       12.0245100410
  O         7.7381999963        9.3296461319       10.9242465302
  H        11.9866227429       10.8947882000       11.4176380329
  H         7.7858549506        3.5904780352       14.1338942483
  H        14.0480525846        7.2230426016       13.2607531659
  H         9.4066269563        5.9479106987       12.1196023984
  H        11.1572826319       13.9761984850        6.0925457311
  H        11.8967057547       11.7129109050        7.9901287197
  H         7.2475159857       15.7180915786        9.8263437303
  H         8.7478103795        4.1371420149       18.1488930677
  H         7.1292633243        0.8341680860       14.3057840518
  H        11.3697850869        2.6826397629        9.3869456966
  H         7.3815555070        5.9227607377       19.6046817233
  H         7.1032070812        7.5610621145        3.0669695263
  H         3.7794470102       -1.4600166092       11.8299549319
  H         1.0593740856        0.4709029796        9.3687239621
  H         2.0635705716        4.5819665608        6.6644275971
  H         0.5756726610        4.4221597568        5.8702223055
  H         3.4114469766        0.9215474085        3.8010385635
  H         5.0681785139        2.0684763307        8.1425750289
  H        -2.2669755447       -1.6684558405       10.7286694423
  H        -1.3631223940        1.7512719113        7.2587377154
  H         6.4924744193       15.5328115595        6.5707471372
  H         4.9802966988       12.2776352617        8.8105015690
  H         9.2782674352       14.0703438434        9.4216154129
  H         7.3687958611       12.5339713199        9.4839815939
  H         7.7623624261       11.9709971769        7.1371287544
  H         7.4885202698       12.0120810561       14.0898765027
  H         2.6943013789       11.3930079467       12.5646134700
     165
 i =     3550, time =     1775.000, E =     -5831.4129288932
  H         5.1375001878        2.5567682121        9.8026723124
  O         5.1750218005        2.9117123240        8.8308839387
  H         4.1020702809        4.6903073561        7.3721421634
  H         4.3360867634        5.4817621228        6.0077363706
  O         3.7067386103        5.4816592034        6.8219209161
  H        10.4103839895       11.9807421624        8.2250698918
  O        10.9743048584       11.1563210293        8.5227059186
  H         8.9734154826        7.2454548689       13.4454753861
  O         9.1407362973        6.2794411217       13.1351977063
  H         3.3554296990       15.6703467506        8.0783594368
  H         4.0382993007       15.2546622796        6.5922284329
  O         4.2748000602       15.5834628875        7.5734216862
  H        10.9202385575       -6.1599458279       14.7993707692
  H         9.8822736730       -4.9271316949       14.4910949218
  O        10.4369892395       -5.6565607472       14.0287397540
  O         1.0588130043        4.0154905180        6.6359418623
  H         8.5719305466        3.2183776655        9.1461246188
  H         7.0016011039        2.8838778860        8.9717280325
  O         7.8029103030        2.7125750598        9.6438087424
  H         7.9633458383       12.9756217827        6.2706801114
  O         7.9638236371       11.9900685272        5.9982334564
  H         4.4843906172       10.5955255380       11.6168489932
  H         6.1956983188        9.2311222896       12.2813963445
  O         4.9103835691       10.2449169248       12.4803279978
  H         2.7328428643        1.9908266020        4.8877444835
  O         3.5648477297        1.4183628660        4.6096353777
  H        10.9412252238       12.7437078830        5.1488642210
  O        11.6466546714       13.0020318944        5.8516317833
  H        13.6020838217        7.8725291621       12.4732205702
  O        13.9915219626        8.3226157943       13.3443591284
  H         8.1899226190        4.9657054782       14.4642888685
  O         7.6093903790        4.2727971705       14.9663372045
  H         7.7440259486        1.3624530138       12.8577433470
  O         6.8456969977        0.9955264072       13.2872460111
  H         9.7111718014       15.1773906900        6.6604579779
  H        10.6013566126       15.2537289796        7.9265291453
  O        10.6331082226       15.6114846206        6.8966523149
  H         8.8147535713        3.7508877939       11.9551445863
  H         9.6821793942        2.4922618690       11.4847484572
  O         9.2933058671        2.9109749752       12.3415428156
  H        12.0731494950        1.8475378875       10.1305863927
  O        11.6500871383        2.7782330876       10.3288424962
  H        10.9782876274        8.5817635142       12.3147967481
  H        11.0439859386        7.9870441587       10.8508553972
  O        11.6559509287        8.5433452222       11.4794407228
  H         4.8198953749       12.7095636958        9.8557529427
  O         5.3715653159       11.8197457085        9.7373606046
  H         6.2653934339       -2.5259665531       16.5611249719
  H         4.9713083841       -3.4977468327       16.2373895743
  O         5.8051419059       -3.0603527540       15.8047930697
  H         9.9450234308       15.8494684829        9.7535693333
  O        10.0459318215       14.8284032056        9.6540555886
  H         6.1648748130        5.9220798774       20.7844194480
  O         7.0034294094        6.5068738624       20.6043459576
  H        10.2873955455        2.9231736527        7.1280569332
  H        10.1739684560        4.4743171222        7.4646920935
  O        10.2011453441        3.5606697414        7.9386236933
  H        12.5110633225       11.4027164173       12.7007229483
  O        11.8912095151       11.7744053487       11.9366119294
  H         8.3536480765       11.9790674432       12.7865365424
  H         5.2573335084       11.0855355610       12.9754713097
  O         7.9598503275       11.3569619078       13.5196402017
  H         2.2763613757        0.3868596356       10.4626895126
  O         1.9072880288        0.7994063956        9.5822209856
  H         1.4375101042       12.2468166178       11.8227833317
  O         2.1954356778       12.3501379853       12.5294166807
  H         8.0977598943        6.5713354520        2.4748057725
  O         8.1567861861        7.2789182636        3.2414500561
  H        -1.1511882541       -1.9116043522        9.4755514596
  O        -1.4687320880       -1.1412553290       10.0779116940
  H        -0.2081590883        2.6727492910        7.8016506599
  O        -0.7497491870        1.8084776203        8.0076993310
  H         5.3575650092       -0.1837054008       11.2924039131
  O         4.5045767168       -0.7648352905       11.3508526364
  H         7.4421267859       14.9497557408       11.4060765031
  O         7.1953634326       14.8144121580       10.3840401606
  H         7.6166738286       15.2086787787        5.2098465684
  O         7.5913594231       15.4796804595        6.2117769017
  H         8.4901985471       11.0897850856        9.2731680704
  O         8.3273631152       12.0680075391        9.0176378679
  H         7.3910009837        4.3768139146       17.1486552084
  O         7.7847126352        4.4819567642       18.0979107758
  H         2.5390718719       13.3661582374        7.6564086425
  H         3.1226828583       11.9651404997        5.7422360030
  C         1.7658720432       12.5835632903        7.2298945260
  C         2.5011682980       11.3522584742        6.5076552463
  O         0.8714712151       12.2109792869        8.4708833060
  O         3.5294358553       10.6854153135        7.4309975120
  C         1.4454874925       11.0099891629        9.0882877778
  C         2.6362363341       10.2960879901        8.5914436972
  C         0.9592025727       10.3026083743       10.3062882356
  C         3.1443179528        9.1646328806        9.4106187845
  S         2.0578711951        8.9115144482       10.8027615874
  H         0.9321133969       12.9789242090        6.5006059976
  H         1.7721609785       10.6106742985        5.9451825182
  H         9.8589346960       10.1887974558        6.0226661642
  H        11.3678287206        8.4412776994        4.4025199719
  H         5.9284520528        5.8482870787       12.3722408128
  H        13.9092863446        3.6040239867       13.7856907303
  H        12.1315385482        5.6602463161       13.6713525101
  H         3.5827550114        4.8602513335       12.3671589371
  C         9.4097324143        9.2432547012        5.5456484456
  C        10.5506901192        8.1494248380        5.1986455517
  C         4.2726003352        8.3078695606        9.1267250551
  C        12.3141440218        6.2486501779        9.2840741848
  S         5.7845386512        8.7966248559        8.0996971926
  S        13.8369453014        6.3079487301        8.1858864307
  C         4.5310673929        7.0622222345        9.8991117023
  C        12.6934731554        5.7179324801       10.6635811450
  O         8.4168366190        8.5875401549        6.6008039016
  O         3.5289663697        6.3875489256       10.7189480170
  O        11.6930933209        5.4417345444       11.5874024858
  C        14.8453415408        5.5941755918        9.6381011778
  C         6.8199544127        7.3158197716        8.7926279948
  C        12.0380215160        4.7376101669       12.8792805911
  C         4.0159502663        5.0012774842       11.3001916610
  C        14.1244612534        5.2387794208       10.8460417070
  C         5.9524299189        6.6043484591        9.7359883032
  C        13.3970620872        3.8320431850       12.7818554183
  C         5.6181068097        5.0068916920       11.5692760820
  O        11.4079710754        7.8951841019        6.4842356354
  C         9.0184519117        7.6170904416        7.4731297250
  O         6.3857848613        5.3411438379       10.2884182881
  O        14.6343021440        4.4913280026       11.9868631812
  C        10.5284812997        7.3736412862        7.5464547115
  C         8.2484979789        7.1427507226        8.5574143502
  C        10.9323755184        6.5928244641        8.7399871390
  S         9.3247653854        6.0701450411        9.7032208554
  H         8.7479983582        9.5750779881        4.6496687415
  H        10.0638126858        7.1290363763        4.8809679818
  H        13.1641393681        2.8509050090       12.1894849764
  H         6.0588125450        3.9635490904       11.8979825580
  H        11.1122871205        4.0823464816       13.1254468197
  H         3.6997886706        4.1052729524       10.6188337978
  H        16.0030485182        5.5510096918        9.5849150844
  H        -0.1021962062       10.3829612812       10.9024565840
  O         7.1047532051        8.5964177921       12.0091962854
  O         7.6469185565        9.2957471997       10.9453415421
  H        11.5906042679       10.8683589798       11.4633574937
  H         7.5004638219        3.6633328420       14.1260249056
  H        14.9787269900        7.9786555009       13.2988468069
  H         9.9181573319        6.3068291250       12.4231442376
  H        11.9712318317       13.9582864313        5.5797295642
  H        11.7636081067       11.6842417190        8.9120118702
  H         7.4569572091       15.7416489901        9.9809009836
  H         8.7170949129        4.0365250404       18.0268371913
  H         7.1552187748        0.6210196899       14.2040785083
  H        11.6500094447        3.1847070660        9.3584060361
  H         7.2971513061        6.1672093099       19.6553602287
  H         7.1770751875        7.6200831128        3.1922089688
  H         3.9935820311       -0.7852010387       12.2648133707
  H         1.0029816456        1.2325343847        9.8074951153
  H         1.9547502603        4.5333564122        6.5273661552
  H         0.4444810380        4.3242477060        5.8597716161
  H         3.2630628892        0.7955959588        3.8045688579
  H         4.8751199460        2.0985202445        8.2737257148
  H        -2.3026071517       -1.4963366270       10.5746589956
  H        -1.4376908732        1.8823449182        7.2164346620
  H         6.6371889553       15.7527017650        6.5190312908
  H         5.1456317425       11.5593572942        8.7510188219
  H         9.1408137644       14.3517386969        9.8957171272
  H         7.3033756636       12.2677674316        9.1213121494
  H         8.1555488569       11.5087497411        6.9181151260
  H         7.8249047911       11.8420647742       14.4125566634
  H         2.7179793614       11.4766715453       12.3476576029
     165
 i =     3600, time =     1800.000, E =     -5831.4318992667
  H         5.0544508085        2.6054059752        9.8630163407
  O         5.0974116092        2.9696062248        8.8925018847
  H         4.3119483304        4.8231402894        6.9608094681
  H         3.8886687167        6.0592752271        5.9921932708
  O         3.5207555456        5.4694790964        6.7760772025
  H        10.9575219590       12.0330673368        8.2127186188
  O        10.9167520554       11.1140435032        8.6926745777
  H         8.4345261364        7.0906138672       13.1937515287
  O         9.1134215536        6.3067950655       13.2855490187
  H         3.1755073995       15.5903261822        7.8905277346
  H         3.8044520108       15.8851759285        6.3784846182
  O         4.0773057388       15.5725776993        7.3557273414
  H        10.9746595492       -5.5936570260       15.0789572263
  H         9.5907009164       -5.2455246872       14.3870042114
  O        10.4557974417       -5.7953613853       14.2108256954
  O         0.9815762873        3.9919761736        6.6087723765
  H         8.7378700196        2.8185157181        8.9574609175
  H         7.1872237868        3.2021151549        9.1650979112
  O         7.9531850794        2.6627370073        9.6329488397
  H         7.4879071776       12.8542202109        6.2190798076
  O         8.1307903584       12.0547246904        5.9333047944
  H         5.0295237211       10.4506888299       11.3843698185
  H         6.1724596952        9.1156115810       12.2629334072
  O         4.8344384145       10.3348619785       12.4154831201
  H         3.0778031210        2.2558930315        4.9372270401
  O         3.6342795778        1.4696411141        4.5490604656
  H        10.5950801518       12.8634514549        5.5072644675
  O        11.5651382467       12.7664079180        5.9204951457
  H        13.9514044159        7.8710293088       12.3721221398
  O        13.9969779435        8.3533111726       13.2829623543
  H         7.8279394973        4.6864911612       14.2807459198
  O         7.6491758984        4.1631832239       15.1909330315
  H         7.7277495572        1.6695598327       13.2667506214
  O         6.8309104450        1.0778104330       13.2235216587
  H         9.6490865619       15.3077222968        6.6185389408
  H        10.7617325544       15.0455747126        7.7243812199
  O        10.5976369306       15.6501063888        6.9157792363
  H         8.9233097983        3.6243046441       11.7074802532
  H        10.3087979850        2.8250645557       11.6641838899
  O         9.4623141433        2.9135925473       12.3058144734
  H        12.3954660230        2.2811857676        9.6948575962
  O        11.6780578681        2.8075803162       10.2396402831
  H        10.8161582441        8.8294889411       12.1072546544
  H        11.1598794682        8.4887627234       10.6603100780
  O        11.6544431995        8.5898604887       11.5795470473
  H         4.6983948150       12.4002905635       10.1107965892
  O         5.3591468604       11.6804929656        9.7378557220
  H         6.2229150036       -2.3347779366       16.3773054943
  H         4.9632533934       -3.3698042289       16.0487473539
  O         5.8648467108       -3.0211851402       15.6937132252
  H         9.7969554299       15.9078629897        9.8903627179
  O        10.1324389758       14.9421260991        9.7156175334
  H         6.2295822336        6.0353196448       20.8324151461
  O         7.0724831893        6.6238337025       20.7102794459
  H        10.3332913593        2.6037382855        7.4634792349
  H        10.2599014553        4.1847392325        7.2518955430
  O        10.0590207252        3.4796032586        7.9890363850
  H        12.6132264024       11.0808105638       12.4066805462
  O        12.1409486404       11.8107330884       11.8364918655
  H         8.3765314949       11.7771625771       12.8662198490
  H         5.6485897739       10.8973118191       12.7827857730
  O         7.8530544589       11.2757766007       13.5813385379
  H         2.1959679064        0.1146347095       10.3656644646
  O         1.9621064910        0.6637189362        9.5150341671
  H         1.3277147492       12.3898038419       11.9128036195
  O         2.0976371868       12.3902061581       12.6016292741
  H         8.1030269199        7.1575968249        2.2570347618
  O         8.2081275155        7.2648769123        3.2945074981
  H        -1.3564752682       -1.4817431938        9.0413633556
  O        -1.3237960999       -1.1976064890       10.0347194901
  H        -0.3373784949        2.4951097335        7.6201605310
  O        -0.7526181760        1.6122341465        8.0247347243
  H         5.2328498612       -0.5886522725       10.4938622224
  O         4.4224752095       -0.7840499826       11.1141789479
  H         7.3867113407       14.8141345538       11.4891734626
  O         7.2234894702       14.8919125242       10.4903588034
  H         6.9782344784       15.7726918321        5.1899578695
  O         7.6811103363       15.6078225383        5.9561842737
  H         8.9985675703       11.2525743153        9.5777268984
  O         8.3369471057       11.8966463242        9.0510492876
  H         7.5207871930        4.7166276806       17.1856179813
  O         7.7619143036        4.5068404612       18.1850747895
  H         2.4355891009       13.3630970262        7.9112461591
  H         3.3206196900       12.0715463325        5.7623532885
  C         1.6701325050       12.6501595995        7.3380995070
  C         2.5560420146       11.5315310988        6.4560754671
  O         0.8199223681       12.0384262905        8.5359635777
  O         3.4206205663       10.6715208130        7.3760143710
  C         1.4380269452       10.8538333347        9.1021089029
  C         2.6450538363       10.2584332456        8.5601201892
  C         0.9123009292       10.2537289537       10.3393298163
  C         3.2153399408        9.1330846694        9.3381038151
  S         1.9620758348        8.7781659921       10.8131688023
  H         0.8206297114       13.2133878999        6.7256090751
  H         1.8092917063       10.8402182353        5.8185877914
  H         9.8853206822       10.2085111381        6.1163858808
  H        11.4166307610        8.5772758735        4.5807262092
  H         6.0450384631        5.7969001759       12.5299368978
  H        13.9592312636        3.5954830827       13.6625782193
  H        12.4596929857        5.7164138084       13.5552362316
  H         3.2842367848        4.9359795738       12.2020030265
  C         9.4341725105        9.2901737010        5.5860515676
  C        10.5578102399        8.1795602638        5.2818121858
  C         4.4213544178        8.3912487987        9.1163325499
  C        12.2471845972        6.1983537891        9.2316689200
  S         5.9325103067        8.8300727405        7.9504952676
  S        13.7792653012        6.4929719810        8.2132199127
  C         4.6055281872        7.0729201471        9.8399196215
  C        12.5681365684        5.5555576221       10.5824416120
  O         8.4705116873        8.5626313496        6.5249494859
  O         3.6751909971        6.4968559964       10.7041807218
  O        11.5311614112        5.4347898276       11.5244637701
  C        14.8508346911        5.5515024303        9.4123543384
  C         6.8299532423        7.4012124257        8.8690401850
  C        12.1551187837        4.7498540795       12.8627005062
  C         4.0565387622        5.1169061799       11.3426942116
  C        14.0931953824        5.2127696144       10.6520474437
  C         5.9599343105        6.5318840942        9.6801531492
  C        13.4478757196        3.8550292276       12.6542005011
  C         5.6113397837        5.0143548170       11.7438667108
  O        11.3694252560        7.9024607085        6.6326445137
  C         9.0246155967        7.6832088032        7.5625387289
  O         6.4829422766        5.4095272505       10.4047584617
  O        14.5864923365        4.5043614554       11.7835643574
  C        10.4690992959        7.3355699102        7.5974823903
  C         8.2495815942        6.9971354641        8.5869293698
  C        10.8595425653        6.5893358689        8.8023928490
  S         9.3616471516        6.1266045090        9.8269873768
  H         8.8142174549        9.6284275406        4.6461507431
  H        10.1716084422        7.1559321106        4.8803460497
  H        13.1125858906        2.8989994712       12.0747168475
  H         5.9743678744        3.9164562477       11.9610048603
  H        11.2535148498        4.1792272100       13.3049175050
  H         3.9431364862        4.3070683937       10.4943246857
  H        15.8849299601        5.2054603897        9.0151482651
  H        -0.0156775631       10.6271110420       11.0152267220
  O         7.0700951438        8.5863960923       12.0393229295
  O         7.6676235590        9.2996426813       10.9058772687
  H        11.2000816205       11.3959946306       11.6718750364
  H         7.0820113712        3.3596164654       14.8440934526
  H        14.9330598600        8.7757918557       13.1383879447
  H        10.0213982195        6.7706628729       13.1599961138
  H        11.8026085722       13.7711386680        6.0077441378
  H        11.6628841788       11.2558665425        9.4129975256
  H         7.2745696179       15.9416536162       10.3769413062
  H         8.7077212128        4.1100086737       18.0869999111
  H         6.8583248516        0.4766977934       14.0986139560
  H        11.1806666706        3.4023315330        9.5352604864
  H         7.5418652567        6.1243301202       19.9212442051
  H         7.6057655519        8.0911345386        3.4706231554
  H         4.7377207267       -0.6899469509       12.0802672661
  H         0.9272586836        0.8944802284        9.5867395572
  H         1.7961725529        4.6344154778        6.7167135386
  H         0.3122687683        4.5658574851        6.0684224816
  H         3.0347501743        1.0315432291        3.8124439449
  H         4.7494740668        2.1207208877        8.3786870394
  H        -2.0710051336       -1.7289561952       10.5120964678
  H        -1.6480556078        1.6163540008        7.5134541903
  H         7.1698677489       15.5837986062        6.8734798782
  H         4.8372379815       11.2659183043        8.9591828247
  H         9.2936021488       14.3396195760        9.5745669338
  H         7.3855987274       11.9454181687        9.4996543507
  H         8.2897642886       11.5055758632        6.7962308877
  H         7.3652762634       11.8883679670       14.2748132721
  H         2.5313137730       11.4567794397       12.4270116286
     165
 i =     3650, time =     1825.000, E =     -5831.4544893589
  H         4.5773807671        2.5359645481        9.7635740786
  O         4.9852298609        2.9917804504        8.9146869870
  H         4.3002101052        5.3200769031        7.2655788436
  H         3.4552405469        6.4365639676        6.4407802059
  O         3.3960370141        5.4438945348        6.7376105101
  H        11.5091065698       11.2455507010        7.9899209310
  O        10.9854996449       11.0447818515        8.8892611323
  H         8.6013788860        6.9388168841       12.6965592814
  O         9.0162027331        6.3385152695       13.4466254401
  H         3.1096337274       15.5607991596        7.9186870530
  H         3.4149032065       15.8335998306        6.3333797741
  O         3.8919143423       15.5877760354        7.1996036806
  H        10.9410464781       -5.0999549778       14.7807435702
  H         9.4555225511       -5.4157100325       14.3324795834
  O        10.4026142398       -5.9060316905       14.3639902033
  O         0.8930065513        3.9390628875        6.5371039099
  H         8.6229670369        3.1338226793        8.9301757919
  H         7.0450642190        2.9351666708        9.5754931714
  O         8.0359749246        2.6138959078        9.6506334743
  H         7.8610903121       12.9774195805        5.5113791348
  O         8.2733316070       12.1329261284        5.9329221686
  H         4.9889173704       10.8523071654       11.3275726532
  H         6.1971442736        9.0089409921       12.1520395490
  O         4.8678348100       10.4114407021       12.2870529364
  H         3.4426357232        2.5964348134        4.4368623080
  O         3.6554991444        1.5839298243        4.5158030365
  H        10.4020033899       12.3282755208        6.1029129198
  O        11.4220965241       12.5683254481        6.0165785588
  H        13.6956817369        8.7141269663       12.3008864912
  O        14.0509196958        8.4012302784       13.2372102652
  H         8.3402615937        3.9921086819       14.6010581811
  O         7.6529552518        4.0708523645       15.3934970911
  H         7.9067551214        1.5043939134       13.1439814682
  O         6.8873372861        1.2051399306       13.2024050257
  H         9.9622415828       15.8267851122        6.1544248658
  H        10.1413787646       15.6738613762        7.8351740027
  O        10.6248165470       15.7232016014        6.9416142798
  H         9.1430726525        2.9954225495       11.3545296144
  H        10.4741105058        2.4652482977       11.9213093632
  O         9.5753321412        2.9110315375       12.3049807087
  H        12.5865387795        2.3895722572        9.6751815471
  O        11.7195013210        2.7416517944       10.1388275987
  H        11.1375370131        8.9935174734       12.4505642821
  H        10.8864432294        8.9553002582       10.9242670774
  O        11.6379653488        8.6834612468       11.5872954227
  H         5.0716837284       12.5908169061       10.1166052089
  O         5.3113199326       11.6014070750        9.8490668305
  H         5.8689427486       -2.4658153844       16.5256736507
  H         5.0011802396       -3.2924685824       15.3479197270
  O         5.9383371813       -2.9246580930       15.6038987179
  H         9.9834325647       15.6556949940       10.4740973637
  O        10.2290749621       14.9710748441        9.7243480177
  H         6.3902693310        6.0772246644       21.0470823409
  O         7.1472158427        6.6999617441       20.7093947373
  H        10.3557940296        2.5199413228        7.2388806995
  H         9.7740754288        4.0279677640        7.1546759812
  O        10.0416308253        3.3067100569        7.8687432027
  H        12.4419149272       10.7640072401       11.6845195827
  O        12.3488624307       11.7938749769       11.7451130193
  H         8.2379340829       11.8220821666       12.9683394311
  H         5.4546534107       11.0003610066       12.9136155353
  O         7.7370996697       11.1602003500       13.6136154441
  H         2.5532823993       -0.0775432263       10.1030392145
  O         2.0016679942        0.5341786112        9.4442681213
  H         1.4014210767       12.6080036311       11.8692110187
  O         2.0063500342       12.4308078274       12.7068075388
  H         7.7158965824        7.1519504219        2.4779053022
  O         8.2722344626        7.2907726215        3.3595312177
  H        -1.3864162398       -1.3421495489        8.9989556732
  O        -1.1587809653       -1.1990671995       10.0069955384
  H        -0.3498322136        2.1181199274        7.3769526533
  O        -0.7880465139        1.4730975942        8.0686977630
  H         5.2260714249       -0.2995671739       10.4660256339
  O         4.3555095856       -0.8089098110       10.7910221126
  H         7.1643879785       15.2551257689       11.5704880993
  O         7.2187417778       14.9813728473       10.5490382908
  H         6.9118850182       16.3542386671        5.5378821277
  O         7.6866184301       15.6850556221        5.7687067653
  H         9.2367465201       11.4998447341        9.0734221097
  O         8.2447548819       11.8187550859        9.0961441652
  H         7.6837771040        4.8567149491       17.2927227425
  O         7.7353795283        4.5830393644       18.3014030114
  H         2.4317399243       13.3533624770        8.1723506333
  H         3.2106258435       12.2879002078        5.7886637202
  C         1.6436072679       12.7286932736        7.4989196114
  C         2.4228554217       11.8046297476        6.4926213913
  O         0.7113732207       11.9009264686        8.3693554030
  O         3.2879947165       10.7086405772        7.3566313605
  C         1.4542964726       10.8314868662        9.0956248063
  C         2.6544757571       10.2126086377        8.5356938570
  C         0.8865606963       10.1865298717       10.2634783528
  C         3.1311661746        9.0092327702        9.3001973821
  S         1.8760012771        8.6896842530       10.7948402681
  H         0.9145399077       13.4437594300        6.8689984378
  H         1.6089179671       11.1331457984        5.9260871446
  H         9.9154811183       10.0529766037        6.4875705522
  H        11.5457122346        8.7953353574        4.6407868565
  H         5.8269360909        6.0264135362       12.5196105733
  H        14.0329726199        3.6077756017       13.5243659041
  H        12.8648393526        5.8393406127       13.4091199814
  H         3.4383872067        5.1064452582       12.2588988980
  C         9.6120312425        9.2441886631        5.7296421438
  C        10.7705170896        8.2243898087        5.3302482394
  C         4.4379922598        8.3107559083        9.1446288766
  C        12.1555219796        6.2305221373        9.1540262283
  S         5.9417233385        8.7086965137        7.9840512831
  S        13.7590338095        6.6290978228        8.2167280425
  C         4.7353433814        7.0689571341        9.9159584175
  C        12.4775041889        5.5112001840       10.4791742273
  O         8.3355150085        8.5228182043        6.5702130218
  O         3.7111844293        6.6460056437       10.7697260672
  O        11.6386612072        5.2597578561       11.4969020910
  C        14.7158068247        5.5265503129        9.3443168971
  C         6.8613368436        7.2758861821        8.7674939206
  C        12.3451531188        4.9183790032       12.8493013219
  C         4.0829184808        5.2108288282       11.2786671547
  C        13.9129703078        5.0923804358       10.4667322400
  C         6.1061127273        6.4788001057        9.7797714887
  C        13.5043779656        3.8173092955       12.5092421876
  C         5.6255304258        5.1751189706       11.7031651594
  O        11.4895525381        7.8409297424        6.6572122784
  C         9.0726514947        7.7446327792        7.5077582268
  O         6.6017344409        5.3959519135       10.5504716460
  O        14.5487004916        4.5847448797       11.6160700339
  C        10.5120022432        7.4856277125        7.6173242610
  C         8.3363184214        7.0748229901        8.5738755832
  C        10.7991630743        6.6521925396        8.8046095870
  S         9.3528066020        6.2089850407        9.9239474713
  H         9.1208043449        9.6585157216        4.7543717892
  H        10.4246725268        7.2493644452        4.7768557884
  H        13.1050049950        2.8538235582       11.9871393149
  H         5.9360979400        4.1207372732       12.1177417594
  H        11.4667439640        4.5028829283       13.4713647487
  H         3.7526936721        4.4357869457       10.4508255595
  H        15.8690121208        5.4427252855        9.2196438347
  H        -0.1636209365       10.3664177308       10.7900137326
  O         7.0714220332        8.5086053238       12.0364105581
  O         7.6849027762        9.3015779527       10.9490207430
  H        11.3468240824       11.9771303884       11.8510492481
  H         6.8954709479        3.4277893059       15.0490333845
  H        14.9238563886        8.9654366581       13.2698693715
  H         9.6229199169        7.0296598245       13.9502482823
  H        11.3929403529       13.5601562901        6.3649389912
  H        11.7408911782       10.8084608327        9.5726805359
  H         7.5881253678       15.8664568652       10.0644104549
  H         8.6781963641        4.1354293006       18.3377421648
  H         6.7415198758        0.8690791500       14.1495824858
  H        11.1180353127        3.0854734769        9.3611563841
  H         7.5613272976        6.0819296231       19.9737642299
  H         7.9027545607        8.1853616840        3.7333128286
  H         4.4125234517       -0.9169004015       11.8262442500
  H         1.1817651921        0.0027277668        9.1400774340
  H         1.7878351312        4.4658671111        6.7264918841
  H         0.2045671172        4.7245377984        6.5504739567
  H         3.0118354538        1.1264235429        3.8926969108
  H         4.7192577140        2.2297206135        8.1953161914
  H        -1.7378224170       -1.9394050278       10.4940546705
  H        -1.6057247477        1.1374118578        7.5063244936
  H         7.5918382283       15.6427549689        6.8008228779
  H         5.0018726278       11.6822403352        8.8448962764
  H         9.4873010594       14.2416093172        9.8550075497
  H         7.7102888521       11.0892979786        9.6235871790
  H         8.0788228811       12.1414547639        6.9734499656
  H         7.2338776700       11.6558690624       14.3763517597
  H         2.5863718911       11.6366795921       12.3577853104
     165
 i =     3700, time =     1850.000, E =     -5831.4549483340
  H         3.9703288635        2.5237188498        9.2782663645
  O         4.8652749149        2.9386549739        8.9185286512
  H         3.6111471704        5.1938735055        7.7082169278
  H         2.8966505302        6.3970098137        6.8578768094
  O         3.3950835026        5.4932046386        6.7436608084
  H        11.5651909412       11.0083311510        8.0196704672
  O        11.1670286119       10.9057704150        8.9909071974
  H         9.1641641922        6.8244404009       12.7605174143
  O         8.9244890490        6.3230993865       13.6316888627
  H         2.8358995618       15.6639183393        7.6740772168
  H         3.5166255786       16.1612514183        6.2858152354
  O         3.7474297920       15.6047771116        7.1566919576
  H        11.0358593925       -5.2708070740       14.6981937535
  H         9.6158123239       -5.2405702761       14.0376222241
  O        10.2879682302       -5.9418716879       14.4471285500
  O         0.7384422086        3.8364390736        6.4413372076
  H         8.6514880805        2.6507964421        8.8815709244
  H         7.0817475966        2.9714807520        9.4672312232
  O         8.0204583385        2.5851240273        9.7212275255
  H         8.3462964208       13.0177741190        5.3049092754
  O         8.4036227921       12.2511037301        5.9915908638
  H         4.8014476065       10.6202059236       11.2114329981
  H         6.1076664957        9.1223270605       12.1739748691
  O         4.9090555829       10.4076701358       12.2538690146
  H         3.6200747940        2.7413602300        4.1360629949
  O         3.6481025348        1.7542868130        4.4372079652
  H        10.2297233456       12.2280599472        5.9793139794
  O        11.2353733909       12.3494940332        6.2094942035
  H        13.6192454877        9.2330752458       12.6666672836
  O        14.1102802628        8.4634967160       13.1719439442
  H         8.2655233200        4.4843625212       14.8540938652
  O         7.6917888723        3.9386743559       15.5316131019
  H         7.9358218278        1.8519270132       13.1841588708
  O         7.0147104964        1.4113894952       13.2144855174
  H        10.0247704466       15.5039177821        6.1867562777
  H        10.5533512350       15.3278989343        7.8395368356
  O        10.6702873305       15.7802387236        6.9318924107
  H         9.2598581308        2.8549456891       11.3504332244
  H        10.5627843814        2.7275611295       12.0479359663
  O         9.5940096284        2.7908866657       12.3244243983
  H        12.5256896035        1.9274801057        9.5676073070
  O        11.8097643455        2.5430008377       10.0160568159
  H        11.5609928989        8.2381079735       12.4231037716
  H        10.6381329734        8.6360254737       11.1849213240
  O        11.5594046034        8.8987631912       11.6009686019
  H         5.3645126394       12.6692618243        9.7180282644
  O         5.2453597785       11.6467831492        9.8813723015
  H         5.5659785505       -2.8978466076       16.5071140868
  H         5.1962823251       -3.1018236997       14.9034210512
  O         5.9423371627       -2.7896522704       15.5464848767
  H        10.8169318834       15.6113971796       10.1747472082
  O        10.2275417460       14.9098528555        9.6961697007
  H         6.3041940309        6.1722199492       20.7596128595
  O         7.1846408511        6.7162031744       20.6892166204
  H        10.2648485651        2.5558442756        6.9348169009
  H        10.1304246086        4.1882908280        7.1879238347
  O        10.0144530185        3.2810975009        7.6537472568
  H        11.8543936138       10.9206756846       11.8825444971
  O        12.5295960722       11.6837873412       11.6566903607
  H         7.7607612784       11.8166745322       12.9845826987
  H         5.7080869183       11.0273466625       12.5070167843
  O         7.6646832480       11.0316670828       13.6273039732
  H         2.8099880018       -0.1205780426        9.7730412155
  O         2.0257987040        0.4169338556        9.3603433338
  H         1.3297877021       12.6658437913       11.9913302519
  O         1.9782693295       12.4646835836       12.7750159170
  H         8.3205255531        7.2183115729        2.4343211332
  O         8.3568057349        7.3174106520        3.4761712537
  H        -1.3855533285       -1.2892371886        9.0727780685
  O        -0.9636123508       -1.1573754649       10.0026545498
  H        -0.2389858564        2.0482618273        7.6602917445
  O        -0.8509234393        1.3173192834        8.1009637267
  H         5.1276659606       -0.2276376667       10.8847074879
  O         4.3329139447       -0.7935763097       10.4839572484
  H         7.1114049921       15.7083147226       11.4197774942
  O         7.1596419847       15.0276724954       10.5926397470
  H         7.0176788455       16.4583653215        5.3532741658
  O         7.6936665160       15.7412250318        5.6679375920
  H         9.0736616625       11.4024112290        8.8419942322
  O         8.1652094500       11.8081381220        9.0993042481
  H         7.5448187243        4.5229460569       17.4708848315
  O         7.7395673652        4.7201242441       18.4786489294
  H         2.4689573553       13.1236550094        8.4992886978
  H         3.1610973224       12.5032917246        6.0360544935
  C         1.6613148557       12.7723170195        7.6874247240
  C         2.3912197306       11.8391034550        6.6087700651
  O         0.5256918037       11.8175778141        8.2826934205
  O         3.2967863017       10.7605373161        7.2924218325
  C         1.2615932801       10.7865205590        8.9989535567
  C         2.5813691460       10.2102942660        8.4415736526
  C         0.7957597991       10.1207332161       10.1950986553
  C         3.0769886575        9.0424640320        9.2233278870
  S         1.8592531211        8.6691205166       10.6508479015
  H         1.1262970085       13.7064630093        7.1783905881
  H         1.6726653804       11.2320396859        5.8784876324
  H         9.9969790945       10.0827484386        6.6155906798
  H        11.6853448586        8.9466464942        4.7277284887
  H         5.8147331769        6.1222577452       12.6559676819
  H        14.1576432757        3.5699758328       13.5201493171
  H        13.0204678615        6.0367321816       13.1132660577
  H         3.2860940554        4.9656589613       12.1879928577
  C         9.6338255602        9.3378358054        5.7980309694
  C        10.8820683597        8.3752382348        5.3672925072
  C         4.3760431532        8.2496655296        9.1048759741
  C        12.2339618306        6.3104049233        9.2237165589
  S         5.7998240502        8.5642651634        8.0795654371
  S        13.7021592749        6.7066723534        8.1489305928
  C         4.7178160080        7.1459465692       10.0630021159
  C        12.5605788644        5.4139880396       10.4385707018
  O         8.5799256021        8.5100135059        6.4099692178
  O         3.7338962860        6.6321858010       10.9697611438
  O        11.6028730749        5.2065163607       11.4546123827
  C        14.7593841342        5.6648960239        9.2821989339
  C         6.7955644438        7.0715511167        8.7081977109
  C        12.4593804212        5.0436962116       12.8219325732
  C         4.0929123767        5.2009656754       11.3598224695
  C        14.0382868721        5.0955675202       10.4458597782
  C         6.0724706800        6.4945728175        9.8373766116
  C        13.6180582541        3.8425184174       12.5223748741
  C         5.6347292700        5.2302423517       11.8993772528
  O        11.6009247583        7.7689409944        6.6885684022
  C         9.0934369989        7.7390067340        7.4902088921
  O         6.6074296346        5.4501975859       10.5718452163
  O        14.6434027780        4.4091668979       11.5522685221
  C        10.5572764586        7.5100961871        7.6460945797
  C         8.3167665578        7.2195570333        8.6571588086
  C        10.8975003848        6.7908811151        8.8730466979
  S         9.3740787110        6.3325471848        9.8576931099
  H         9.0544507298        9.8160055414        4.9116469190
  H        10.4841098767        7.4382194631        4.7807904286
  H        13.0581019622        2.9127446296       12.0729347009
  H         5.9832540939        4.1849850016       12.3052276504
  H        11.7843199567        4.7397625811       13.6962467837
  H         3.9300310072        4.5068807092       10.4165212689
  H        15.9190473865        5.6231250138        9.1753883214
  H        -0.1826880956       10.2772671392       10.8377506528
  O         7.0145306139        8.4921250036       11.9445026544
  O         7.7762523680        9.2521234074       11.0418988929
  H        12.0310513266       12.6046960906       11.7417423618
  H         6.9097298128        3.5985322809       14.9624280101
  H        14.9096164314        9.0281414207       13.5561134566
  H         8.8671228205        7.1370061906       14.2935587283
  H        11.2415756977       13.3202631437        6.5845883183
  H        11.9627088163       11.0861795988        9.6264142586
  H         7.6630085446       15.6075165871        9.8759127436
  H         8.4046289363        3.9686501020       18.7065421893
  H         6.9560887713        0.8851636979       14.1206110274
  H        11.4125484040        3.0773380640        9.2041805094
  H         7.5443180156        6.3395234837       19.7788189001
  H         7.5036089697        7.8880283162        3.6382228783
  H         3.7210131623       -1.0996053611       11.2853034057
  H         1.1260250765        0.2539058895        9.8569374280
  H         1.7296872417        4.1440089583        6.6422563544
  H         0.2439339301        4.4549948941        7.1288708691
  H         3.1392191723        1.2064413896        3.6655727279
  H         4.8588263249        2.3230767064        8.0253217175
  H        -1.3157423417       -1.9804633824       10.5261306523
  H        -1.4329419880        1.0677235126        7.2723265254
  H         7.3196449745       15.6743217717        6.6484100749
  H         5.4024595218       11.2362676281        8.9539074472
  H         9.7096303026       14.3655447297       10.4253545629
  H         7.5932663160       10.9983703099        9.3688611615
  H         7.7903397787       12.5217706527        6.7849574129
  H         7.6893044365       11.4270287270       14.5992664157
  H         2.6115849460       11.7428641709       12.3547287945
     165
 i =     3750, time =     1875.000, E =     -5831.4741652227
  H         3.9146295906        2.3377123836        9.3353257430
  O         4.6783693529        2.8712796008        8.8613234136
  H         3.7209073398        4.9903006111        7.6645898182
  H         2.8144336678        6.3036208642        7.1969173981
  O         3.3761491370        5.5147863742        6.8284750745
  H        11.2271358465       11.4064854179        8.2207634681
  O        11.3734099807       10.7322109103        9.0025349731
  H         9.3409569173        6.3940487177       12.9692872766
  O         8.8112518148        6.2806654339       13.8650065771
  H         2.7507984429       15.8194214225        7.5639599178
  H         3.4516936826       16.0758021174        6.0963698224
  O         3.6609856867       15.6542012606        7.0698959256
  H        11.0163936663       -5.7293207400       14.9603773242
  H        10.0691755051       -5.1805144130       13.8179689341
  O        10.1198261564       -5.9480391514       14.4924199476
  O         0.5574644518        3.6608384067        6.3998377707
  H         8.6831606735        3.0967248572        9.1291856679
  H         7.1904270075        3.2162023241        9.8117587567
  O         8.0065806608        2.5740290810        9.7092689735
  H         7.7424399468       13.2193675112        5.7692216005
  O         8.4282944852       12.4305464823        5.9902557665
  H         4.8082744793       10.8299656110       11.3526069325
  H         6.0317074214        9.1778763320       11.8645938862
  O         4.9452362964       10.3604655931       12.3005470496
  H         3.3920177482        2.9486446606        4.1460843463
  O         3.6722485066        1.9397292722        4.3150277232
  H        10.1863187473       12.5599880253        6.2091883982
  O        11.1447995876       12.1443757824        6.4334693844
  H        13.7904667922        9.4869338679       12.8036486525
  O        14.1913707605        8.5734546512       13.0952046311
  H         7.9947167059        4.8209059664       15.3135943776
  O         7.7560453119        3.8432245468       15.6007891076
  H         8.1319393444        2.0857593747       13.3420994573
  O         7.1745807054        1.7027112721       13.2716503092
  H         9.9062751232       15.4279672030        6.3068820114
  H        10.6111137572       15.5184683875        7.8828944996
  O        10.7624809723       15.6555838507        6.8509412912
  H         9.0184862930        2.9490051988       11.4922838705
  H        10.4934474081        3.0998262263       12.0810342529
  O         9.5697579509        2.6473798078       12.3181742205
  H        12.7931802635        2.1959880969        9.2396844032
  O        11.9458155358        2.2117799271        9.8558477109
  H        11.2685540480        8.3171785965       12.3504363323
  H        10.6981660018        8.9332677670       10.9079790900
  O        11.4443389297        9.0800815335       11.6475796629
  H         4.7877240094       12.5961686083        9.6015288151
  O         5.2132911811       11.6353023355        9.7641877451
  H         5.5464880018       -3.1871319491       16.3307843864
  H         5.2467879028       -2.8843866917       14.7425689869
  O         5.8893220667       -2.6354725173       15.5258486101
  H        10.8454775379       15.6493365295        9.9816496083
  O        10.2874628948       14.8143575383        9.6695199358
  H         6.3475563932        6.2092011658       20.7289881598
  O         7.2259473171        6.7531581312       20.6448916405
  H        10.3011022479        2.4893124670        7.1294105098
  H        10.4346198460        4.0863191638        6.8537143181
  O         9.9788879806        3.4162086547        7.5142822136
  H        11.8234916047       11.0483865359       11.9611494341
  O        12.6721090087       11.5686130253       11.5986099809
  H         8.1873597373       11.6742632786       13.0931416846
  H         5.8415161974       10.7440614421       12.7183735870
  O         7.6591428075       10.9099607132       13.5876023979
  H         2.8348074827        0.2533275564        9.8516326643
  O         1.9647323242        0.4504905061        9.3202242715
  H         1.1135528303       12.3900540010       12.2796372124
  O         2.0343032265       12.5089857648       12.7482362326
  H         8.4687857099        6.8901433859        2.6368563947
  O         8.4349050070        7.3774090275        3.5530838568
  H        -0.8485348840       -0.7599950503        9.0998219945
  O        -0.7817023001       -1.0911565634       10.0943437459
  H        -0.0229208557        1.6984065894        8.0204996934
  O        -0.9410106662        1.1763509209        8.0840409746
  H         5.3403351953       -0.5168155086       10.3070998473
  O         4.2695235731       -0.7621030946       10.2960177704
  H         7.2403505223       15.4905205395       11.6118695390
  O         7.0610909678       14.9968525556       10.7037519416
  H         7.2657944876       16.1443040483        4.7672666304
  O         7.7029584837       15.7531178612        5.6375416219
  H         9.1075279454       11.6211053919        9.3803680959
  O         8.1347512022       11.7974120564        9.0212935329
  H         7.6624453003        4.3955518321       17.6828802927
  O         7.7325523838        4.8314578038       18.6274580971
  H         2.3155400179       13.0108129930        8.6992722592
  H         3.3738255174       12.5952984111        6.1887718126
  C         1.5940031470       12.7191209088        7.7910318064
  C         2.4987023631       11.9407922608        6.6039450544
  O         0.4727671321       11.7909155919        8.3035410814
  O         3.2504205489       10.7632210554        7.3127607521
  C         1.0737658480       10.6188596053        8.8156286502
  C         2.4751724928       10.1705430655        8.3647731367
  C         0.6709525842       10.0323258545       10.0411105177
  C         2.9994299041        9.0661128830        9.1739391410
  S         1.8213036547        8.6730380538       10.5301119111
  H         1.0781806674       13.7151387515        7.3979990670
  H         1.8655640810       11.4502340272        5.7249284355
  H        10.1016652625       10.0831054108        6.6507264850
  H        11.9429074439        9.1439086791        4.9909952091
  H         5.8788949317        5.9528867899       12.8655242901
  H        14.2883228818        3.8112246677       13.5971972220
  H        13.0208040799        6.0830539171       13.0112591397
  H         3.4011824134        4.7443950202       12.3876922259
  C         9.8235898349        9.4876645773        5.7175731589
  C        11.0131045568        8.5254715681        5.3723018278
  C         4.2513202403        8.2447953605        9.2496869578
  C        12.2707965922        6.3697094519        9.2956448637
  S         5.6708421205        8.5294978704        7.9625534948
  S        13.7326063645        6.6827149361        8.1631959666
  C         4.5751892178        7.0857024434       10.1313310953
  C        12.7366102602        5.5150616148       10.4261056039
  O         8.6252538607        8.4385599737        6.2916548824
  O         3.7262002266        6.5795425987       11.2257483533
  O        11.7515293541        5.1922378475       11.4574152580
  C        14.9182919619        5.8009291705        9.3276690551
  C         6.7520466181        7.2336403223        8.8183115873
  C        12.5247235620        5.0607673105       12.7228872914
  C         4.2032025556        5.1129915797       11.6063547523
  C        14.2346254211        5.1583813636       10.4310288677
  C         5.9532587989        6.4927279476        9.8454446455
  C        13.6583933601        3.9520920434       12.6203323992
  C         5.7279076920        5.1418706994       12.0242916494
  O        11.5266442880        7.8607214228        6.6370977671
  C         9.1060514841        7.8349830936        7.5116566380
  O         6.4785563556        5.4680850839       10.7654782725
  O        14.7789375968        4.2298750579       11.3997017255
  C        10.5878384603        7.4965981112        7.6699297993
  C         8.2176452964        7.1900818063        8.5260080647
  C        10.9711366445        6.8554504644        8.9437202914
  S         9.4027631695        6.4022057649        9.8474317099
  H         9.2567088162        9.9847928392        4.8339366605
  H        10.6550200871        7.7794211558        4.5346300249
  H        13.0878306787        2.9771605510       12.2935769520
  H         6.0184128342        4.0800068342       12.4239710022
  H        11.9051535348        4.7737082874       13.6537100665
  H         4.0376832145        4.5403636378       10.5883310983
  H        16.0613198733        5.6971033884        9.1307760728
  H        -0.3460297613       10.2425988044       10.5720325829
  O         6.9221249884        8.4484295326       11.8582099561
  O         7.9152712338        9.2185329309       11.1172675964
  H        12.6408935611       12.5719212058       11.8266564155
  H         6.9963406138        3.4465845522       15.0115562678
  H        14.5874625185        8.7728259533       14.0302977627
  H         8.8379993330        7.2577924931       14.1747211409
  H        11.7048510143       13.0043571338        6.5554040072
  H        11.6981898131       11.2455113299        9.8533343520
  H         7.1461780946       15.7907645486       10.0300244425
  H         8.0668607166        4.0571313611       19.2307996617
  H         7.1714280467        0.8151553267       13.7833745334
  H        11.2675779228        2.7099330623        9.2328350657
  H         7.6191925726        6.3049871712       19.7836069880
  H         7.4709373652        7.2061743009        3.8944900159
  H         4.2052386563       -1.2196978358       11.2244544465
  H         1.1273611980        0.2988865093        9.9343237952
  H         1.4596117262        4.1640227004        6.2875791216
  H         0.2098944085        4.2035078223        7.2144114947
  H         3.2807963348        1.4500104048        3.5222176066
  H         4.7888853299        2.1999066151        8.0699841661
  H        -0.3148295288       -1.9982408962        9.9115205227
  H        -1.4118007510        1.4181897590        7.1969378503
  H         6.8068333243       15.7954070838        6.1819779864
  H         5.4836749918       11.3533389425        8.7966507218
  H         9.3063818667       15.0464167084        9.9641362485
  H         7.5675866003       11.3871760144        9.8008823537
  H         8.1776389681       12.1944493346        6.9788405991
  H         7.2941943898       11.4096361430       14.4496931432
  H         2.4127055495       11.5377538493       12.7689628915
     165
 i =     3800, time =     1900.000, E =     -5831.4562921035
  H         3.7643928143        2.4988301475        9.4868697390
  O         4.4888803007        2.8189122730        8.8184971901
  H         3.9503106138        4.7374126711        7.3530029583
  H         3.5382653129        6.3365842670        7.4810638427
  O         3.3029661959        5.4683380109        6.9532601381
  H        11.3095060986       11.1695633615        8.1959332811
  O        11.4799556043       10.5945829180        9.0372813417
  H         8.8469079634        5.7494165418       13.2089690530
  O         8.6911994956        6.2552755452       14.0970304702
  H         2.7950836547       15.5851180247        7.5354972275
  H         3.2200382561       16.1153705371        6.0458226120
  O         3.6338840711       15.6994870662        6.8935064635
  H        10.8970685764       -6.0337573066       14.9980424373
  H         9.9483987209       -5.0471847259       14.1099300172
  O         9.9513506347       -6.0118112109       14.5448782010
  O         0.4006475670        3.4647583730        6.4182810784
  H         8.3948879069        3.0636329565        8.7947333803
  H         7.1614195329        3.2885911554        9.8453497889
  O         7.9941095617        2.7104168121        9.6812286094
  H         8.1253911486       13.5265976199        6.4811900117
  O         8.3018315413       12.6211203696        6.0383987144
  H         4.9791790490       10.8392413290       11.4244421444
  H         6.1908855074        9.0988541646       11.8831104021
  O         4.9990977700       10.3520255617       12.3603225828
  H         3.1901600177        2.9655401597        4.3717867516
  O         3.7232963744        2.1339134517        4.1910151506
  H        10.4142800561       12.5994954344        6.1415921269
  O        11.1781197672       12.0978946824        6.6704127840
  H        13.7435686090        9.5439130009       12.7253243051
  O        14.2622185642        8.6906648325       13.0321476645
  H         8.3036085330        4.5028052742       15.1019565618
  O         7.8047473177        3.8234428637       15.7199438005
  H         8.3074553701        2.0909580098       13.1739787448
  O         7.2799957232        1.9342518206       13.3731295671
  H         9.9485720648       15.4225740389        6.2501068816
  H        10.8316694524       14.8004742807        7.5423843797
  O        10.8207709601       15.5333633449        6.7930012260
  H         9.2735428317        2.3477688977       11.2470852212
  H        10.3341935712        3.3033059513       12.0724591502
  O         9.5978628675        2.5755241816       12.2317510137
  H        12.8630011954        1.7465559296        9.1165435043
  O        12.0334783699        1.9748040067        9.7285991540
  H        10.4635065536        8.8331284945       12.1524564096
  H        10.9839415079        9.4681675966       10.7168265338
  O        11.2962498824        9.2188334484       11.6939174123
  H         4.4634586368       12.3751981626        9.5347075478
  O         5.1887070859       11.6083365273        9.6062275607
  H         5.7111601400       -3.1449161763       16.2844205688
  H         4.8152541648       -2.3055652325       15.2221355078
  O         5.8053023252       -2.5252230794       15.4534598414
  H        10.8637197896       15.5479354773        9.9777959907
  O        10.3082620742       14.7095594264        9.6398355323
  H         6.3127173468        6.4496011799       20.7108875575
  O         7.2767837027        6.8213346339       20.6720819080
  H        10.3884680539        2.6210044658        7.1016168615
  H        10.3638475446        4.2753906152        6.8654711789
  O         9.9839012787        3.5141151747        7.4397159924
  H        12.0847317881       10.9473218887       11.9691314238
  O        12.9071989001       11.4904005327       11.5741002668
  H         8.2075416094       11.4563269034       12.8866854235
  H         5.6655785754       10.8431342745       12.9981350763
  O         7.6524207512       10.8547670159       13.5390508099
  H         2.7397218572        0.1024369286        9.5108948690
  O         1.8359524904        0.6380223241        9.3559263011
  H         1.0931996676       12.4379646988       12.5904019381
  O         2.1260286800       12.5068458748       12.6727695016
  H         7.9159281198        7.3219971546        2.7306629252
  O         8.5205141809        7.3746376092        3.5823408091
  H        -1.2475869168       -0.3522779998        9.8261812170
  O        -0.5328059616       -1.0336004313       10.2043199901
  H         0.0204119228        1.3879400604        7.8970143132
  O        -0.9668710133        1.0939547717        8.0144652975
  H         5.2865327139       -0.3659957688       10.4229148995
  O         4.2984659202       -0.7613432178       10.2151290831
  H         6.8240311569       15.4553205957       11.7021454649
  O         6.9350226866       14.9935833401       10.8025233622
  H         7.7448798869       15.7115355378        4.5780230729
  O         7.6511519684       15.7033522752        5.6131777201
  H         9.1499150390       11.7209103884        9.3826334828
  O         8.1871019820       11.7556944033        8.9461975018
  H         7.8444117593        4.4791508214       17.7325667163
  O         7.7199519153        4.8475811324       18.7119905180
  H         2.0752394793       13.1654551728        8.6876469193
  H         3.4518849092       12.7534970558        6.4048433668
  C         1.5849892506       12.7426195591        7.7116840148
  C         2.5415172798       12.0871502669        6.7137184015
  O         0.4440349803       11.8274855689        8.1540365693
  O         3.2237078593       10.7392329729        7.2697633630
  C         1.0487979172       10.5935502619        8.7833493213
  C         2.4335181032       10.0173698782        8.2843481993
  C         0.4897230183        9.8096717116        9.8478545296
  C         2.9183097760        8.9418699482        9.1807206250
  S         1.6354788497        8.6313259712       10.5781713865
  H         1.1625423860       13.6792947449        7.1103916537
  H         1.8932682624       11.7649882070        5.7829141980
  H         9.9812284420       10.1300702045        6.6267161224
  H        11.9946579277        9.4575127162        5.1536842089
  H         6.0682053130        5.9217225031       12.8544467076
  H        14.7068601245        3.9237394726       13.4459962277
  H        13.1730878412        6.1405704843       13.0939456201
  H         3.5211836922        5.0143695000       12.8478674105
  C         9.7331360181        9.4380067170        5.7490762619
  C        11.1226503883        8.6917821185        5.3453279928
  C         4.2050269580        8.1771658152        9.2443257022
  C        12.3030055742        6.4596560643        9.2026830744
  S         5.5211232803        8.4842505124        7.9010686385
  S        13.9104385495        6.6762998083        8.1786487945
  C         4.5722786321        7.0458029675       10.1487775500
  C        12.7886051977        5.6716118307       10.4010439947
  O         8.5883274417        8.5464695843        6.2511625090
  O         3.7626388464        6.5469855220       11.3010959293
  O        11.9350363323        5.1597608045       11.4335129253
  C        15.0068635282        5.7712019170        9.3780494038
  C         6.7686681698        7.2996480286        8.9193523829
  C        12.7306695410        5.0841275488       12.8226199318
  C         4.1620465084        5.0957061921       11.8483089011
  C        14.2406043718        5.1935848685       10.4273135167
  C         5.9825172726        6.6158440227        9.9873847481
  C        13.8854430859        3.9454135243       12.5925006430
  C         5.7840303358        5.0951453021       12.0737610722
  O        11.5902820981        7.8750740980        6.7009012632
  C         9.0419088630        7.7570878610        7.3977550047
  O         6.6174651113        5.5166700996       10.7155385959
  O        14.7324109146        4.2310846692       11.3828500911
  C        10.5294691759        7.6458387304        7.6231732515
  C         8.1854372365        7.1703982765        8.5645362695
  C        10.9453123000        6.8485708079        8.8397532275
  S         9.3700183024        6.4016334053        9.8994046821
  H         9.2632176105        9.8552910484        4.7669567976
  H        10.9563598626        7.9657603430        4.4308195322
  H        13.3376262639        2.8984277415       12.4904866806
  H         6.1191159351        4.0260301344       12.4143572123
  H        11.9086216973        4.8302814300       13.6299443629
  H         3.7634663232        4.3160123494       11.0573620191
  H        16.1457538084        5.7633779279        9.1328066357
  H        -0.5335779991        9.9881657659       10.3319315368
  O         6.8989539842        8.3629862822       11.7200003646
  O         8.0011532728        9.2083048673       11.2255772047
  H        12.7449216543       12.5181447710       11.6331928958
  H         7.3285190118        3.0565436143       15.2198120235
  H        14.3350258315        8.7455582116       14.0656336039
  H         9.3089859525        7.1015380426       13.9488160698
  H        12.1013667379       12.3734227448        6.2608704732
  H        12.1943687883       11.0585077878        9.6488852979
  H         7.2160050665       15.7642958004       10.1555242213
  H         7.9454358513        4.0505384156       19.3307682194
  H         7.1417382287        1.3390140568       14.1982192712
  H        11.8300817594        2.9251197323        9.3547729628
  H         7.6238194505        6.4126099378       19.7795006406
  H         8.0431291126        6.9057078974        4.3696393100
  H         3.8636880297       -0.7986955922       11.1660635631
  H         1.0512746027        0.0656106987        9.7282354546
  H         1.2632341191        4.0367693791        6.2948837627
  H        -0.1574542028        4.1276603983        6.9950776383
  H         3.2554712941        1.7720607309        3.3217395939
  H         4.2714858187        2.1998162671        8.0259858359
  H        -0.4677001628       -1.5458711900        9.2616142108
  H        -1.4880901358        1.2560105306        7.1151094577
  H         6.7582160536       16.2318574448        5.6040077593
  H         5.0544069376       10.9987886426        8.7665579998
  H         9.3552044464       15.1050556267        9.5538271923
  H         7.5607194155       12.0057730986        9.7534295997
  H         8.1550582393       12.0438755283        6.9221220115
  H         7.5930475802       11.4691035552       14.3871426817
  H         2.4716710174       11.5654400356       12.9376825215
     165
 i =     3850, time =     1925.000, E =     -5831.4731492626
  H         3.4030117471        2.8514436085        9.3214364473
  O         4.2860359977        2.8068473162        8.7779502024
  H         3.5830050644        4.5270073169        7.6457078911
  H         4.0853476596        5.9418963357        6.9247976199
  O         3.2388827328        5.3649372069        7.1312520470
  H        11.3982082398       10.7699491877        8.1536881338
  O        11.5853684161       10.4660679931        9.1353228583
  H         8.3505926302        6.0817590887       13.2248568772
  O         8.6014785191        6.1456951684       14.2423407628
  H         2.6032543347       15.7024249539        7.0197322318
  H         3.5581510146       16.1312766696        5.7671809969
  O         3.5812094397       15.7268833168        6.7134861763
  H        10.7348655005       -5.7198663285       14.6445279638
  H         9.1545236546       -5.3088720915       14.5802814745
  O         9.7912623430       -6.1459212668       14.6152993253
  O         0.2736325236        3.2900004683        6.4708314228
  H         8.5305527631        2.9752980673        8.7158087221
  H         7.1390078730        3.4308909550        9.5073608145
  O         7.9837313894        2.8151627309        9.6136146747
  H         7.7115907098       13.7289360008        6.2678956871
  O         8.2335939778       12.8290607083        6.1382998516
  H         5.0776511075       10.7579875871       11.3929956381
  H         6.1513815028        9.1438493930       12.0339450579
  O         5.0268634881       10.3506754083       12.3679744859
  H         3.3851962616        3.3317825892        4.2577096833
  O         3.7291400478        2.3259887173        4.1053243834
  H        10.2995878306       12.4040215658        6.6629149283
  O        11.3113615067       12.1330509801        6.8284523975
  H        13.4401728671        9.2453679460       12.6543402847
  O        14.3239667979        8.7890466956       12.9681724398
  H         8.3484118815        4.7340179770       15.6690138142
  O         7.9079617054        3.8499026924       15.9170276777
  H         8.1362129496        2.3680151875       13.0205285214
  O         7.2479108676        2.0663176494       13.5200924820
  H         9.8988028813       15.3620534189        6.3573483104
  H        10.8772359125       14.9508813855        7.6292509645
  O        10.8985580565       15.4411380312        6.6706568267
  H         9.3326156358        2.6131612759       11.0561990472
  H        10.2308829261        3.4210479837       12.2060214784
  O         9.7558767310        2.5290561564       12.0437983069
  H        12.8979705510        1.6929123011        9.0115652259
  O        12.1308521008        1.8646205374        9.7162908200
  H        10.0306585312        9.2584418492       11.8151178179
  H        11.3002850872        9.2631123900       10.7130963321
  O        11.0632514861        9.3681525357       11.7095333285
  H         4.9285331106       12.5854942140        9.5637528448
  O         5.2100527381       11.5567761545        9.5402645944
  H         5.7957093678       -2.8567966441       16.3261558507
  H         4.8468029614       -1.8500435347       15.4810301331
  O         5.7002198924       -2.4277151684       15.3912428069
  H        10.5213344964       15.5950972491        9.5572904872
  O        10.3213193579       14.5447253431        9.6054383259
  H         6.3037465722        6.8794332569       20.4662828550
  O         7.2857321495        6.9571800688       20.7810221910
  H        10.4603920013        2.7040698129        7.0276654356
  H        10.1026560880        4.3541467756        6.7786438385
  O        10.0167310154        3.5670710118        7.4505531937
  H        12.2004607152       11.0708352170       11.6732714879
  O        13.1881096605       11.4167957106       11.5796353135
  H         7.6465573866       10.8255833082       12.5275441069
  H         5.5827457884       10.9413944482       13.0255588225
  O         7.7302241651       10.8873693020       13.5565870578
  H         2.6439506158        0.5536960928        9.8372242274
  O         1.7528247174        0.8836304793        9.3752303584
  H         1.2360459653       12.4102060781       12.5469239366
  O         2.2613259516       12.5161021594       12.5944900834
  H         8.0059200060        7.1377896905        2.7623901837
  O         8.6358663215        7.3744637805        3.5702413401
  H        -1.0000502747       -0.6722542446       11.0524377292
  O        -0.3789585482       -0.9370646732       10.2548010933
  H        -0.3737049525        1.8450536647        7.7193769603
  O        -0.9133209957        0.9566966237        7.8303938391
  H         5.0956638159       -0.3357945469       10.5706167350
  O         4.1869682267       -0.7589113591       10.1923730221
  H         7.0197341331       15.5578493226       11.8093449613
  O         6.8246814393       15.0768415268       10.8937073196
  H         7.6513807381       15.1732255656        4.6374878303
  O         7.6332877488       15.6405420214        5.5682632644
  H         8.9853425149       11.7980676012        9.5712308713
  O         8.2966316975       11.7089853632        8.8191936186
  H         7.6160069608        4.5726014595       17.7042453601
  O         7.7158065556        4.8000871478       18.7318812456
  H         2.0687664245       13.0475275526        8.7111877867
  H         3.6813760252       12.6175928516        6.6182487746
  C         1.5707620110       12.7834951870        7.6892711704
  C         2.6693832315       12.0204432979        6.6960185777
  O         0.4272708596       11.6762956907        8.0074868341
  O         3.1902280256       10.6165329343        7.3200560504
  C         0.9929117952       10.5538263575        8.6813373079
  C         2.4075937485       10.0527294224        8.3825825723
  C         0.2994052554        9.8261578246        9.7211968536
  C         2.7630312071        8.8642389747        9.2206547221
  S         1.4253717449        8.5512842891       10.5755087656
  H         1.0253143328       13.7660531753        7.3506652331
  H         2.2299498621       11.7689040185        5.6436837607
  H         9.6400390167       10.2830022701        6.5641362873
  H        11.7905368436        9.5812864614        5.2742160580
  H         6.3276222109        5.8607130256       12.8910009037
  H        14.7532609707        4.0275384390       13.5310996616
  H        13.4033755220        6.1498150833       13.0214099122
  H         3.8850123755        5.3503998522       13.0090258971
  C         9.5641108275        9.5035637192        5.7324973914
  C        11.0106693693        8.7398926077        5.5308849379
  C         4.0562335292        7.9984457465        9.1927379996
  C        12.3814657059        6.4241843365        9.2776240587
  S         5.4600232935        8.3688869087        7.9678460782
  S        14.0752125974        6.7508246821        8.1082218616
  C         4.6707095877        7.0876210550       10.2057430200
  C        12.7623518056        5.5786105102       10.4539183018
  O         8.4656327593        8.4493305429        6.3630381216
  O         3.7725553545        6.5785773509       11.2352003273
  O        11.9077396574        5.2037020065       11.5796540216
  C        15.0337118704        5.7081870686        9.2982466711
  C         6.7501457317        7.2953970664        8.7866197349
  C        12.9122261876        5.0990681070       12.8169980132
  C         4.2994403802        5.2963106206       11.8905935800
  C        14.2416454517        5.2457600457       10.4006858743
  C         6.0347997233        6.6199484712        9.9665858961
  C        13.9897912479        3.9380461861       12.6165373024
  C         5.9049142934        5.2057755797       12.0221992491
  O        11.5669414261        7.9834439504        6.7254290726
  C         9.0940739108        7.7832088351        7.4238234141
  O         6.6312403948        5.5317571054       10.7089910143
  O        14.8464054061        4.3156098393       11.3439823254
  C        10.5489963004        7.4832042209        7.5366368698
  C         8.2503790093        7.2802566298        8.5760341345
  C        10.9666476326        6.8172662834        8.8795229425
  S         9.4093878465        6.4023968200        9.8355099861
  H         9.2012281178        9.7455701384        4.6497104590
  H        10.9467164781        7.9859970823        4.6169235829
  H        13.5746735959        2.8337315990       12.4517287454
  H         6.1544487049        4.0592725686       12.1871375163
  H        12.0998858676        4.9523687502       13.6575162480
  H         3.8583679880        4.3466299543       11.3528564964
  H        16.1107115277        5.4128275608        8.9820791730
  H        -0.6790806929       10.1259394405       10.1728691318
  O         6.9719922931        8.3745565686       11.6941397576
  O         8.0457212503        9.2055314526       11.3276914706
  H        13.1226770867       12.4378938133       11.4486594368
  H         7.4760623255        3.4364240519       15.0785971725
  H        14.5885269179        9.1404787228       13.9075162019
  H         9.0325555717        7.1264871711       14.2775838972
  H        11.6977026648       12.3503636913        5.8928433695
  H        12.5157661405       10.7981649359        9.3914951891
  H         6.9980500082       15.8197689211       10.1883680817
  H         8.1371934871        3.9299811633       19.1008792685
  H         7.4912906013        1.1858410586       14.0557013693
  H        11.7651418866        2.7840384533        9.3833246769
  H         7.7943380184        6.2972272039       20.1479773962
  H         8.2044706224        7.0845567998        4.4646727461
  H         3.7313832444       -1.1955988073       11.0418336084
  H         1.0081126197        0.2623861960        9.7518121761
  H         1.0834244875        3.8214139257        6.8838041885
  H        -0.5399128977        3.9404551371        6.6143696305
  H         3.3590861917        2.1203124089        3.1659604576
  H         4.2245082755        1.9244229024        8.2334544698
  H        -0.8872247781       -1.7593397787        9.8722810669
  H        -1.4798268294        0.8195259409        6.9833640046
  H         7.0514563808       16.4539657081        5.2762256026
  H         4.6306354595       11.1685998064        8.7878129592
  H         9.3149588522       14.4529969830        9.9052345180
  H         7.4081340459       11.9736006736        9.2824183722
  H         8.1048228576       12.4179155924        7.0967229574
  H         7.3324721487       11.8273929871       13.7971591442
  H         2.6518335068       11.5774043120       12.3582175745
     165
 i =     3900, time =     1950.000, E =     -5831.4676311685
  H         3.1535224766        2.4534021212        9.1404693603
  O         4.0537009071        2.8459991899        8.7585781199
  H         3.7029128480        4.3858940003        7.7851135106
  H         3.7186196756        5.5014835800        6.5275047856
  O         3.1798834691        5.1790269225        7.3378099385
  H        11.4562004550       10.4800157993        8.1657793977
  O        11.6994516737       10.3202730393        9.1676580552
  H         8.5635532780        6.6185417716       13.3913054315
  O         8.5328257320        6.1009567062       14.2896341555
  H         2.6243865588       16.1435494814        6.9080114264
  H         3.6905163167       16.2429291881        5.6486702473
  O         3.5010851624       15.7148731359        6.5487141370
  H        10.1140741118       -5.8012542627       13.9353685908
  H         8.7220253824       -5.7260788888       14.7957156726
  O         9.5977695306       -6.2416062610       14.7046894928
  O         0.1677879417        3.1840927719        6.5538081457
  H         8.7603431593        3.2037883024        8.8535426168
  H         7.3597942714        3.6956857632        9.6263473681
  O         7.9577313173        2.8502387175        9.4845717479
  H         7.3577440801       13.6673196486        6.2701778470
  O         8.1886949740       13.0100200433        6.2796023902
  H         5.1169973184       11.0269860879       11.4976112773
  H         6.2410317152        9.2136801257       12.1144222731
  O         4.9733125080       10.3010187250       12.2475946166
  H         3.5867809603        3.5383468190        4.1933240294
  O         3.7424630469        2.5346247192        4.0485016653
  H        10.6509855986       12.8349849778        7.2512098307
  O        11.4015413693       12.2125587533        6.9032149692
  H        13.3191869394        8.8648399544       12.9528833784
  O        14.3456315046        8.8184644929       12.9037609568
  H         8.3514525700        4.8129638383       15.7164266657
  O         8.0283490954        3.9129300945       16.1393635106
  H         8.1471980625        2.4723358789       13.0948702240
  O         7.2510292387        2.1173554047       13.5869426898
  H        10.0214584361       15.2770681128        6.0458575477
  H        10.7038004673       15.0804923879        7.5176937925
  O        10.9468520110       15.4173426511        6.5461504428
  H         9.2458514871        2.9293658283       11.0809902860
  H        10.3950851914        3.3206925652       12.3379261459
  O         9.8598249497        2.5536229337       11.8393012724
  H        12.7938763356        1.4773397061        8.9552483851
  O        12.1993881685        1.8136121527        9.7544673013
  H        10.0245403264        9.0531642752       12.0839431427
  H        11.0406174205        9.2217512027       10.7319087739
  O        10.8986168276        9.5018023417       11.7372024816
  H         4.9461782689       12.5736460089        9.6614479597
  O         5.2978620561       11.5936412935        9.5631734759
  H         5.9222219253       -2.6676996251       16.2147866114
  H         4.8861289865       -1.6225568974       15.5355077811
  O         5.6075958573       -2.3255130513       15.2881153450
  H        10.8629283993       14.8798055765       10.3291360666
  O        10.3075708284       14.4159931813        9.5745488439
  H         6.3812837618        7.3376536397       20.5005218993
  O         7.2991381372        7.0868861780       20.9061724620
  H        10.2449738926        2.6133457458        7.0129026482
  H         9.7278566404        4.2552533057        6.8183677430
  O        10.0992163619        3.5509245992        7.4983981058
  H        12.4278850170       10.9495239941       11.7080287591
  O        13.3638398048       11.3731784053       11.6155139111
  H         8.0810053414       10.5378049440       12.7387019396
  H         5.3360297017       10.7048482423       13.1348712508
  O         7.7895632784       11.0086948595       13.6338899242
  H         2.1369509959        0.4213724316        9.9422760808
  O         1.7554059482        1.1998418625        9.3650865032
  H         1.5813843037       12.5446057212       11.8742250786
  O         2.4484892571       12.5009308437       12.4620115515
  H         8.4215544036        7.0476445221        2.6140142496
  O         8.7641268609        7.3495879290        3.5512905867
  H        -0.8241305027       -0.4426589794       11.1207911548
  O        -0.2342617244       -0.9164319241       10.4193446918
  H        -0.4935362909        1.6287331069        7.0344913601
  O        -0.8691804083        0.8032935515        7.5787611858
  H         4.8950100712       -0.4168934535       10.7092638359
  O         4.0123701664       -0.8219571745       10.2407490467
  H         6.6724536857       15.8498019284       11.8541285354
  O         6.7744157236       15.2304312995       10.9698802511
  H         7.5220377603       15.2254725702        4.4884492327
  O         7.6618336786       15.5964437220        5.4640323302
  H         8.9149148785       11.7539671757        9.5827393643
  O         8.3822492565       11.6356811700        8.6938808300
  H         7.2941967950        4.4728451107       17.8544575441
  O         7.7098871008        4.7220560371       18.7703082688
  H         1.9827244453       12.9588084695        8.7061181072
  H         3.6278348842       12.6620447409        6.7724957331
  C         1.6070603591       12.5306160597        7.7023930247
  C         2.7474713069       11.8718501341        6.8004652151
  O         0.4221793669       11.6059376166        7.8525098562
  O         3.2234176952       10.5116580285        7.4364234878
  C         0.9098681746       10.4831229469        8.6425502425
  C         2.3147831947        9.9516540840        8.3806995754
  C         0.3081670866        9.8569871238        9.8252920760
  C         2.7487521950        8.8241525167        9.2757961408
  S         1.2444051092        8.4976280311       10.4535230591
  H         1.1825991614       13.4639405447        7.1430899770
  H         2.3479088074       11.6421540131        5.7308249727
  H         9.4700205095       10.3512400042        6.5803158666
  H        11.5152452980        9.6898527136        5.1117226098
  H         6.4073723503        6.2329896979       12.7074159540
  H        14.6245876723        3.7132004644       13.5374086420
  H        13.2985018943        6.2579150517       13.1541631314
  H         3.9271518625        5.3307391261       13.0333197568
  C         9.3681125299        9.4986198347        5.7889140541
  C        10.7886854676        8.8348329086        5.4579071801
  C         4.0928695325        8.0993822721        9.2106581164
  C        12.4631111574        6.3858903796        9.2594588350
  S         5.4542841127        8.3639107837        7.9053636742
  S        13.9808068693        6.7714397837        8.1317594531
  C         4.5772652207        6.9994530731       10.1092092377
  C        12.8758701544        5.5764189763       10.4405489025
  O         8.4767486731        8.3673334774        6.4213578577
  O         3.7962172510        6.6920324784       11.2656869564
  O        12.0130445862        5.3169833382       11.5947272093
  C        14.9988252190        5.6146085354        9.2130669565
  C         6.7376607448        7.2053406683        8.8280308283
  C        12.9701472551        5.1668222146       12.8518785424
  C         4.4044199565        5.3375066397       11.9441154191
  C        14.3047033947        5.1158801831       10.3343807038
  C         5.9481539318        6.4964490420        9.8824129524
  C        14.0318337037        4.0232831432       12.5500455374
  C         6.0163390756        5.3494352049       12.0642632700
  O        11.5072572354        8.1273415124        6.7332207357
  C         9.0701939992        7.7679767622        7.5416566661
  O         6.6779142113        5.5378145853       10.6443684014
  O        15.0640660913        4.3761605773       11.3869897154
  C        10.5710469682        7.5490790393        7.6030907825
  C         8.2613304992        7.1921690059        8.6375829776
  C        11.0292350434        6.7333651571        8.8430090101
  S         9.4670648968        6.3539628893        9.8242891181
  H         8.9093938974        9.7534780793        4.7324348279
  H        10.7601366323        7.9571038992        4.6711880934
  H        13.4627025668        3.1205762874       12.0446103965
  H         6.5222782065        4.3539250765       12.3988577490
  H        12.2064710143        4.8192694369       13.7040386647
  H         4.0400083180        4.4518489008       11.2748175922
  H        16.1489989662        5.6419538851        9.0878213777
  H        -0.6172950908       10.0671277571       10.3594287674
  O         6.9986379227        8.3841401730       11.8469939462
  O         8.0871998778        9.3166012598       11.3575731270
  H        13.2273692880       12.3686951572       11.8071283179
  H         7.3840091597        3.4967364780       15.4376563792
  H        14.7421592454        9.7256586009       13.1850632610
  H         9.0466196509        6.8253206362       14.8440332825
  H        11.4417676802       12.6021188069        5.9381502567
  H        12.4078164776       11.0596722991        9.4085417578
  H         6.9879177313       15.9338918918       10.2107952997
  H         8.4190043627        3.9649204641       18.8409613160
  H         7.6458365028        1.4704925685       14.2721993760
  H        11.6723018219        2.5749949232        9.2867915289
  H         7.6533325377        6.3029557228       20.3070981824
  H         7.8839543227        7.5464400430        4.0649171560
  H         3.4336437283       -1.2577335466       10.9963052004
  H         0.7449226592        0.9190098024        9.2015659838
  H         0.8786430773        3.6936222399        7.1010537743
  H        -0.4156462354        3.8909317868        6.0837284227
  H         3.3451248086        2.3986711709        3.0910867058
  H         4.2752942105        2.2579769632        7.9052173832
  H        -1.0215959318       -1.2453814225        9.8365362308
  H        -1.6701657161        0.3616264750        7.0930869437
  H         7.1371921885       16.5048204607        5.4244672157
  H         4.8518077506       11.1965206066        8.7040872037
  H         9.4142843563       14.0411702281        9.9287898797
  H         7.6557648325       10.9953316672        9.0450562091
  H         8.2327470841       12.7006785410        7.2644522881
  H         7.7413845351       11.9420931078       13.2050262573
  H         2.8891926464       11.5741401212       12.3048385079
     165
 i =     3950, time =     1975.000, E =     -5831.4278385307
  H         2.9871694414        2.3671841794        8.9299018185
  O         3.8922750808        2.8823617551        8.7251668052
  H         3.4568451353        4.1061149880        7.8590350854
  H         3.5642505127        5.2983123312        6.6862068914
  O         3.0317966897        5.0210322403        7.5347833856
  H        11.6085689016       10.2995981057        8.1458566354
  O        11.8450863061       10.1928121455        9.1515082255
  H         8.5901377227        6.5601069655       13.3870905398
  O         8.5167349857        6.1138053294       14.3127278011
  H         2.6212635531       15.8424614588        7.0728445399
  H         3.1701518370       16.3391518230        5.5553411536
  O         3.4292411024       15.7274973379        6.3810108825
  H        10.0388531315       -5.8894904120       14.0925173655
  H         8.7848540818       -5.5126547010       15.1831878227
  O         9.3868319656       -6.2862192454       14.8061374594
  O         0.1361299838        3.1591086948        6.5688037421
  H         8.5517973187        3.1236298064        8.5398015729
  H         7.5492464811        3.8102461972        9.6860417034
  O         7.9572077557        2.9067561551        9.3947107187
  H         7.6736766387       14.0029767508        6.5778164433
  O         8.1696176475       13.1462334916        6.3996232999
  H         5.0720847880       10.7520543142       11.2142491138
  H         6.2401777442        9.1067449895       12.0249394957
  O         4.8976427874       10.2625219270       12.1441281014
  H         3.3935556191        3.6252860271        4.3455537558
  O         3.7969162539        2.7404424123        3.9934567143
  H        11.1611771139       12.9613770321        7.7270610285
  O        11.4792939465       12.3041748215        6.9759738938
  H        13.3133023504        8.6406770003       12.9415719675
  O        14.3272224860        8.8187307036       12.8625258431
  H         8.3488916502        4.4566553888       15.3710793793
  O         8.0970581258        3.9336037226       16.2774737404
  H         8.3456472112        2.1742691046       13.2489631557
  O         7.3188145872        2.1726150649       13.5978553754
  H        10.1583524640       14.9038444672        6.0219240517
  H        10.5288033042       15.3415659407        7.4248112867
  O        10.9095579838       15.4624514866        6.4671862906
  H         9.2813129118        2.6311642843       10.8509218735
  H        10.6000372546        3.3273328420       11.6636945289
  O         9.8645476109        2.6293275531       11.7011390817
  H        13.0064506245        1.8148461407        9.0245829027
  O        12.3161503481        1.7406079343        9.8070521083
  H         9.9875983849        9.0068149586       11.4553838530
  H        11.1493004385       10.1328671981       11.0262929959
  O        10.7921340976        9.5506544491       11.8177886623
  H         4.7874123776       12.4915425118        9.6872845265
  O         5.4323170032       11.6596387567        9.6260034520
  H         6.0700216468       -2.5819849986       15.9327431954
  H         4.7755703103       -1.6684958075       15.5908433405
  O         5.5256586625       -2.2164582690       15.1258809484
  H        10.8985052278       15.0339451147        9.7612184586
  O        10.2885749949       14.2274914901        9.5595673801
  H         6.5995835135        7.8718626081       20.9571612816
  O         7.3361420580        7.1502246867       20.9713772347
  H        10.4512416427        2.6461527952        6.9455029112
  H         9.7717180387        4.1825638162        6.9552278369
  O        10.1817929039        3.4581712923        7.5545928440
  H        12.6290991583       11.0510704914       12.3654592631
  O        13.3742127392       11.3877024583       11.7032415903
  H         8.0759311036       11.0408627409       12.6870762636
  H         5.4378294998       10.9236149257       12.7612383681
  O         7.8380158211       11.1476387868       13.6931244127
  H         1.9593328891        0.4767402538        9.3025167639
  O         1.6947058435        1.4942126703        9.3474881093
  H         1.9403421904       12.3204627195       11.4869921599
  O         2.6286484535       12.4933447458       12.2375866851
  H         8.6230881931        7.4727666164        2.4941449515
  O         8.8242620569        7.2867286768        3.5008662234
  H        -0.0639146390        0.1064860544       10.8854511112
  O        -0.1774922167       -0.9040915505       10.6176538144
  H        -0.8856990828        1.4993099540        6.9177082661
  O        -0.8976620443        0.5475251511        7.3365747306
  H         4.5967974787       -0.2050493627       10.2773329657
  O         3.8179181195       -0.9196533594       10.3434029506
  H         6.8334229223       15.9761367495       11.9198419248
  O         6.6783671882       15.4121546940       11.0480314657
  H         7.6144417992       15.6554762596        4.2756354525
  O         7.6802722310       15.6607026620        5.3034173294
  H         9.2691386737       10.9977676830        9.2310025784
  O         8.5033622192       11.4545563759        8.6768656068
  H         7.6197661963        4.7721317720       17.9010622350
  O         7.6819168126        4.6418533650       18.9350547036
  H         1.9666236443       12.8903028632        8.6999835795
  H         3.7479130247       12.5019065215        6.7016993167
  C         1.6452036252       12.5013646554        7.6520809231
  C         2.8313272083       11.7580178097        6.8274262379
  O         0.3638628158       11.5132232645        7.8117916350
  O         3.3093017790       10.4021083219        7.5325027289
  C         0.9723066622       10.4133847847        8.5897545352
  C         2.3270323240        9.8204689568        8.3440519600
  C         0.2680908583        9.8625168487        9.7604957458
  C         2.7479884269        8.7200094217        9.2264447225
  S         1.2640156275        8.3550991908       10.4209000678
  H         1.2441987886       13.4357398067        7.0776675927
  H         2.3930605653       11.4445703153        5.7980118626
  H         9.4478956579       10.2904695294        6.7635176655
  H        11.4548403894        9.6566336186        4.9609305205
  H         6.3152160527        6.5218468911       12.5716803474
  H        14.7653432232        3.7244721395       13.3766685505
  H        13.5629766387        6.1948930549       12.9830513434
  H         3.8746343530        5.1953498535       13.0134788992
  C         9.2627773060        9.5023122345        5.8929125630
  C        10.6856859983        8.8770704975        5.3799349934
  C         4.0844382441        8.1397227050        9.2728531491
  C        12.3524556333        6.3480437764        9.2656028950
  S         5.5285759481        8.4183281940        7.8168914354
  S        13.8156414970        6.6813657825        8.1491249155
  C         4.5573457379        7.0229366167       10.1599802919
  C        12.9846178408        5.6042560393       10.3543601365
  O         8.3469094134        8.3653717415        6.4478629895
  O         3.8881961314        6.6004977107       11.3515084462
  O        12.1579570363        5.4779417450       11.5618966004
  C        15.0539221502        5.6344689579        9.0780958158
  C         6.7412677002        7.1762300840        8.7442458484
  C        13.0132267050        5.1587611544       12.8336144091
  C         4.4461689015        5.3413150127       11.9802307304
  C        14.4412871277        5.1737850298       10.2659447961
  C         5.9519669011        6.5046178656        9.8256849026
  C        14.0517334922        3.9598901018       12.4489834949
  C         5.9750053690        5.5116345069       12.1406197673
  O        11.4176912139        8.3308386941        6.6963561763
  C         8.9993711136        7.6850761505        7.5733838181
  O         6.6338390914        5.4691875053       10.6683373916
  O        15.0495308266        4.5352236491       11.4679857824
  C        10.5534836131        7.7495604549        7.7133670739
  C         8.2270426209        7.0715071746        8.6026007691
  C        11.0301507705        6.8294006824        8.8056969923
  S         9.5212008351        6.2066518064        9.9414328933
  H         8.6667268448        9.9353733769        4.9565451543
  H        10.5387161808        7.9585538615        4.6413820082
  H        13.5997097226        2.9897229894       11.9588955348
  H         6.5840821943        4.6644874912       12.6465633519
  H        12.2893368600        5.0043327285       13.7888871123
  H         4.2695599943        4.4667468602       11.2277276828
  H        16.0802332494        5.5901584197        8.5488470673
  H        -0.7530047401       10.0782377337       10.0341592959
  O         7.0588488843        8.4920522359       12.0061163756
  O         8.0322236104        9.3366221000       11.3508559325
  H        13.5573409715       12.3690379751       12.0327987303
  H         7.4709070914        3.1565272979       15.9590621465
  H        14.4686485069        9.6225639830       12.2197409144
  H         9.1048013144        6.7648398500       14.8703953313
  H        11.3272747551       12.9539896531        6.1782878172
  H        12.1024879753       11.1768686794        9.4042614182
  H         7.1733356114       16.0193888536       10.3254486469
  H         8.7018314106        4.5048188652       19.0130449779
  H         7.3735905979        1.4515197722       14.3750982062
  H        11.5356919676        2.3650767194        9.4914681401
  H         7.2228436806        6.5084839404       20.1583401706
  H         8.0617042273        7.7326526088        4.0353353798
  H         3.8351984175       -1.3899364913       11.2830602634
  H         0.9653892726        1.6018422646        8.6268515577
  H         0.7884230326        3.6747249658        7.1851794119
  H        -0.3743883208        3.8791032827        6.0387077982
  H         3.2648026212        2.6182840369        3.1239962521
  H         4.6455943983        2.2509797988        8.3762353801
  H        -0.1149730794       -0.7915688232        9.5647337719
  H        -1.7219033884        0.0109264196        6.9657984277
  H         7.0229576858       16.4036230665        5.6232044055
  H         4.9341914312       10.8960801463        9.1258621694
  H         9.3249074347       14.3767451765        9.9010271623
  H         7.6132974666       11.0525836677        9.1042565737
  H         8.0807528765       12.5307565867        7.2398771840
  H         8.0832363514       12.1702604793       13.7743700213
  H         3.0608854960       11.5732368557       12.4727421791
     165
 i =     4000, time =     2000.000, E =     -5831.4655656755
  H         3.0994600138        2.3502686813        9.0482880380
  O         3.9856006451        2.8555382491        8.8193419405
  H         3.4369370974        4.2893822762        8.0107401089
  H         3.3503543917        5.6630786435        7.1097730387
  O         2.7474242800        4.9880973418        7.6184068588
  H        12.1374820126       10.0053533491        8.1205964225
  O        11.9852940086       10.1773929292        9.1363410079
  H         8.3157495700        6.0942677560       13.2834951419
  O         8.5408785494        6.0671879733       14.3064498018
  H         2.5553774854       15.7082292760        6.8273682273
  H         3.1567052576       16.3731741306        5.4412606664
  O         3.3534168447       15.7086093896        6.2136030573
  H         9.9391140661       -6.0654024472       14.1565162579
  H         8.5812747363       -5.4462817210       14.8920986838
  O         9.2616101855       -6.2251276223       14.9350057546
  O         0.1630740562        3.1845269345        6.5650345933
  H         8.7301170161        3.1235204378        8.6792742511
  H         7.4912834013        3.8342988324        9.5257207524
  O         7.9286504182        2.9078693468        9.3150785408
  H         7.6761778726       14.1414636864        6.5172936978
  O         8.2301224419       13.2372458613        6.4622381901
  H         5.2095857685       10.7138936706       11.1078813915
  H         6.0888808379        9.2252146804       12.0701814855
  O         4.9151779286       10.2840172004       12.0810609301
  H         3.1907358187        3.6539703470        4.4610283123
  O         3.8231580809        2.9413535088        3.9823551199
  H        10.9496659517       12.5394335549        7.9460484414
  O        11.5944652348       12.4189218248        7.1108074465
  H        13.2911842777        8.3509513333       12.6739617304
  O        14.2515986935        8.7569888981       12.7950916627
  H         7.8479943256        4.5064778025       15.4964240576
  O         8.2035270187        3.9161209725       16.2965595965
  H         8.4521140297        2.3445756834       13.5066466746
  O         7.4206550087        2.1996756344       13.5739948386
  H         9.8607340842       15.4358135019        6.0279362148
  H        10.6256675523       14.8846371218        7.2722084770
  O        10.8059871924       15.5123742232        6.4559970218
  H         9.0240346194        2.7061298313       10.9421494622
  H        10.3599150520        3.5825972910       11.3888132326
  O         9.8534216822        2.6986928476       11.5479731545
  H        12.9009411527        1.4758907838        8.9252209409
  O        12.4223937142        1.6615183810        9.8454826657
  H         9.9781311193        9.0906270118       11.4511160220
  H        11.3218808853       10.0574385115       11.2611172525
  O        10.7312606187        9.5865327828       11.9628617753
  H         4.9942174499       12.5753864346        9.8431081808
  O         5.5195786451       11.6668704093        9.7107788619
  H         5.9415856188       -2.8212836875       15.4691953767
  H         4.6239207954       -1.8913815623       15.5198547892
  O         5.4538377238       -2.0839799729       14.9293286128
  H        10.9710985574       14.8071648549        9.8974514687
  O        10.3184846289       14.1046275219        9.4961862486
  H         6.8230374159        8.0410353864       20.6953455794
  O         7.3633153845        7.2178566103       20.9945908361
  H        10.3956992173        2.5973684190        6.8592280364
  H        10.5995747692        4.2541336638        7.2911812522
  O        10.2557155902        3.3145495533        7.5654619689
  H        13.2239725596       11.9064547645       12.8220780501
  O        13.2683216843       11.4701945293       11.8482684826
  H         8.3986794045       11.3683695336       12.8594404549
  H         5.2966023160       11.0418406215       12.7215584080
  O         7.8486063816       11.3389767709       13.7707025737
  H         1.8871709619        0.7531602665        9.5468832329
  O         1.4892546486        1.6810214408        9.2945862829
  H         1.8588755848       12.1249253900       11.6542379451
  O         2.7719490134       12.4097270925       12.0666546400
  H         8.3359202563        6.7745162422        2.6555395170
  O         8.8740778171        7.2491849966        3.4155156893
  H         0.7921029801       -0.3838665500       11.0999803476
  O        -0.1064868674       -0.8246944798       10.7607690704
  H        -0.6845816887        1.0225242151        6.4864875909
  O        -0.9355580826        0.2615956214        7.1538418880
  H         4.5126894219       -0.3862506609       10.6572549227
  O         3.6962465479       -0.9109526078       10.3014502618
  H         6.6712256983       16.1097031817       11.9617600653
  O         6.5965433232       15.6073756394       11.0687716677
  H         7.5194626904       15.6982065321        4.1263158532
  O         7.6791258031       15.8677938743        5.1333787181
  H         9.2884880166       10.4303834446        8.9922002739
  O         8.6083690657       11.1778653838        8.7429016982
  H         7.9680742806        4.5481695587       18.1876898263
  O         7.6532328840        4.6674210192       19.1975220649
  H         2.1196977701       12.8740345385        8.5449843668
  H         3.7806189440       12.4423908703        6.6723454090
  C         1.6677319455       12.4493446531        7.5253928504
  C         2.8634199200       11.6768075371        6.7420437936
  O         0.5369987864       11.4799250107        7.8531523109
  O         3.3993192024       10.4533003078        7.4939192322
  C         1.0252236923       10.2910380994        8.5425419422
  C         2.3998554494        9.8041693082        8.3593148502
  C         0.2876067447        9.4998257878        9.6229413315
  C         2.7899676527        8.5899730380        9.1596385306
  S         1.3515479993        8.2712464150       10.4291012832
  H         1.1653474008       13.3579850446        6.9849796066
  H         2.5222397187       11.3807136640        5.6648835851
  H         9.3428349349       10.3894195676        6.7697087321
  H        11.3120651694        9.6673739426        5.0950815320
  H         6.3039703920        6.5095452040       12.6751893067
  H        14.7973971631        3.5980360288       13.2233018368
  H        13.6060063708        6.1496515361       13.1894924733
  H         3.9046096620        5.2767452277       13.0633939779
  C         9.1730236484        9.5741321321        5.9230969384
  C        10.5429653071        8.9033073157        5.5308684232
  C         4.1656083968        7.9935091846        9.1893510734
  C        12.3531967008        6.3990715580        9.1633824438
  S         5.5760600037        8.3995850966        7.9131250136
  S        13.7552831949        6.6029917590        7.8889619675
  C         4.6936825929        7.1099760116       10.2706305053
  C        12.8941020692        5.7167113940       10.3764070804
  O         8.2529887990        8.4051030258        6.5073598336
  O         3.8096854662        6.5968581374       11.2598248723
  O        12.1484021749        5.5168669549       11.6557208617
  C        14.9238080064        5.6644170026        9.0647053467
  C         6.7794358893        7.0676438154        8.7794823139
  C        13.1034544406        5.1317562334       12.8222298391
  C         4.4295298103        5.2460656387       12.0010776768
  C        14.3487918062        5.3617469244       10.3106400204
  C         6.0265486296        6.5277242023        9.9239869588
  C        14.0562283056        3.9587633822       12.3745954488
  C         6.0359436743        5.4994971065       12.1681959977
  O        11.3495432322        8.4565879247        6.8545272899
  C         8.9651435145        7.6870109208        7.6043454007
  O         6.5850308490        5.4883137964       10.7526267837
  O        15.1512399084        4.6600611572       11.3465545940
  C        10.5028961259        7.6202447946        7.7624396407
  C         8.2492683773        6.9505411291        8.5921896975
  C        10.9575271336        6.9411988724        8.9840384470
  S         9.4813383268        6.1741477144        9.8860224692
  H         8.5480044396       10.0235036804        4.9933891094
  H        10.3870470755        7.9753754632        4.8116119297
  H        13.5295664130        3.0879549668       11.7876661753
  H         6.6611287702        4.6370442691       12.6636696756
  H        12.3923396249        4.6946516581       13.7049057809
  H         4.1659845185        4.3515794510       11.3101984757
  H        16.0266158586        5.6274427283        8.7234607882
  H        -0.7504472228        9.5351213027        9.9231386414
  O         7.1127669530        8.5864179739       12.1176627459
  O         7.9330205380        9.3760875430       11.2796640100
  H        13.9929924136       12.1096955909       11.4291167360
  H         7.4482831452        3.2299072858       16.4227169141
  H        14.1260255723        9.7625979684       12.4939873305
  H         8.4506239892        7.0630443700       14.6732409670
  H        11.0481256725       12.9471300797        6.4059304391
  H        12.4677834576       11.0824358163        9.2142092896
  H         6.8054378260       16.4019708697       10.4593214020
  H         8.5508805145        4.9872463112       19.6338558675
  H         7.4544703892        1.2327212030       13.9933182461
  H        11.8843779377        2.5377617869        9.6849792416
  H         7.1118045059        6.4437614171       20.3501752034
  H         8.1707745879        7.2584811270        4.1866505940
  H         3.2224234985       -1.3689002185       11.1205465245
  H         0.8121606138        1.4605634812        8.5285730920
  H         0.9894709714        3.7779872262        6.8385419438
  H        -0.6623543294        3.8035195806        6.4058172605
  H         3.3911526023        2.8435601568        3.0360250512
  H         4.7426722765        2.2252102926        8.5758917314
  H         0.0608452632       -1.1712367357        9.7868331810
  H        -1.8605143281       -0.0793623250        6.8681940957
  H         6.8792132068       16.3562354618        5.5505593989
  H         5.2445687971       11.3471758202        8.7703009281
  H         9.3500534337       14.4002155709        9.6815618440
  H         8.1529383787       11.3482413044        9.6674123147
  H         8.4903257439       12.9564589644        7.4275646914
  H         7.9058171220       12.3385429741       14.0462214567
  H         3.2580066476       11.5245391447       12.3274716389
     165
 i =     4050, time =     2025.000, E =     -5831.4617001837
  H         3.2104417622        2.6650611041        8.8528164631
  O         4.2073906932        2.8333233377        9.0131009972
  H         3.3212091239        4.4930676134        7.9578201065
  H         2.8595435131        5.9677908096        7.8513821399
  O         2.4991413687        5.0278827858        7.5773838032
  H        12.2578382108        9.7962198528        8.2119315457
  O        12.1360370408       10.2128933502        9.1605986821
  H         8.6093701211        5.7777597130       13.2779268210
  O         8.5141950574        5.9939215395       14.2702419084
  H         2.4633915259       16.0915971190        6.5189264690
  H         3.6053112338       16.2807915989        5.3200840960
  O         3.2916792095       15.6524276644        6.0601371766
  H         9.9728405205       -6.1361323574       14.3810594099
  H         8.5315764947       -5.3991679551       14.6479025301
  O         9.1564763053       -6.1133628648       15.0188916312
  O         0.2173686639        3.1995370370        6.5437246524
  H         8.5806113267        3.0459727514        8.5369253701
  H         7.3155175683        3.7708174694        9.2194687338
  O         7.8610089753        2.9004113760        9.2393668788
  H         7.8695490365       14.1622839299        6.2402183467
  O         8.3663331594       13.2782252244        6.5224513574
  H         5.4002149036       10.7467484781       11.1600606996
  H         6.2004691141        9.2080268839       12.1475810527
  O         4.9810201415       10.3716519450       12.0809555128
  H         3.2643225778        3.8845562385        4.3858215284
  O         3.7959383180        3.1010831680        4.0275322011
  H        10.9649401949       12.0881594756        7.8893055253
  O        11.6450502686       12.5282049913        7.2513926654
  H        13.1403491785        8.3144633907       12.5684879156
  O        14.1147108279        8.6625831675       12.6761626282
  H         8.2274834107        4.7154516986       15.7659524837
  O         8.2725090923        3.8875682461       16.3950045242
  H         8.3624181634        2.3447319248       12.9917394258
  O         7.5024222700        2.1927465208       13.5401959098
  H         9.7714804479       15.4217274757        5.9106034871
  H        10.3861072588       15.1029672586        7.3581290721
  O        10.6614275284       15.5873204287        6.4551716765
  H         9.1698580760        2.9070262883       10.6546807290
  H        10.0661820648        3.7954179382       11.7533212004
  O         9.8378954871        2.7991517557       11.4592375817
  H        13.0406892437        1.0899060118        9.0907500639
  O        12.5261662880        1.5742973100        9.8564301048
  H         9.8752819719        9.2134201473       11.6390515650
  H        11.4492102959        9.7672984706       11.4817809613
  O        10.6982615700        9.6058321533       12.1794130242
  H         5.1105016589       12.6622536027        9.5400806171
  O         5.5740889840       11.7412403113        9.7618991406
  H         5.5982155166       -3.0181997385       14.8658650815
  H         4.4799042052       -1.8688730494       15.1821042770
  O         5.4040140323       -2.0042138360       14.7367108778
  H        11.0837590066       14.6612275633        9.9383393184
  O        10.3702372034       14.0826813758        9.4124014836
  H         7.2649208182        8.1673866810       20.5610191149
  O         7.3368880368        7.2059712957       20.9398410665
  H        10.6321324682        2.2618358478        7.3057368172
  H        11.0845527695        3.8816708527        7.3501943223
  O        10.3617324681        3.2074063011        7.6251912046
  H        13.1340494259       12.5852023597       12.3272871632
  O        13.2576528775       11.6220898768       12.0065559448
  H         8.7593322002       11.2767151787       13.4565664750
  H         5.5114615909       11.0307932672       12.6948266470
  O         7.8137524872       11.5302319190       13.8061849520
  H         1.6088571495        0.8812416482        9.7172387329
  O         1.2995681558        1.7458887148        9.2390521294
  H         1.8046911772       11.6894593392       12.2051774904
  O         2.7183170415       12.1785563579       12.0579353987
  H         8.1746024430        7.2141374298        2.6439412153
  O         8.8847424817        7.1904760267        3.4252838486
  H         0.9796644446       -1.0350282659       11.1050798168
  O        -0.0072440362       -0.8764590303       10.9006821053
  H        -0.7118800417        0.7825650161        6.3680024736
  O        -0.9460770285        0.0183405463        7.0258898867
  H         4.2531341748       -0.1055947027       10.7185208661
  O         3.6857009884       -0.7255533006       10.1169258477
  H         6.8661763374       16.3712482384       11.7937882087
  O         6.4575161692       15.7887263547       11.0419579614
  H         7.4937666386       15.5326856364        4.1492106665
  O         7.6473729711       16.0948002842        5.0026408203
  H         9.6846857138       10.7428490284        9.2515477361
  O         8.7197135702       10.9110654337        8.8785357107
  H         7.9299072454        4.5266709906       18.4611434910
  O         7.6557058707        4.7459150474       19.4660890106
  H         2.1842988741       12.8859965226        8.4599660419
  H         3.8182837899       12.2837970508        6.2988920873
  C         1.7546673264       12.3704684987        7.4702112828
  C         2.8511480985       11.6465383269        6.5925737772
  O         0.5527212144       11.3606256718        7.9397112647
  O         3.5012148135       10.4901547556        7.4774778304
  C         1.1201047781       10.2324527324        8.5558507278
  C         2.4962614005        9.7945207558        8.2972706546
  C         0.3589424903        9.3293638301        9.4746849277
  C         2.9281025214        8.6411148544        9.1650706931
  S         1.5217563494        8.1781610765       10.3693052013
  H         1.1842580389       13.1884162791        6.8461495697
  H         2.3476798380       11.2111292455        5.6231286786
  H         8.9714937091       10.5296294735        6.5840287667
  H        11.2950880204        9.7736930781        5.2642828838
  H         6.3544761355        6.2068753628       12.8974534308
  H        14.9673604053        3.6210480802       13.0041226599
  H        13.5771434750        6.0500198203       13.3291948621
  H         3.8490968756        5.3480056464       13.0466904377
  C         9.1028359903        9.5211344610        5.9546820887
  C        10.5907928631        8.9599224875        5.7128214502
  C         4.2722610550        7.9826378967        9.2459356707
  C        12.3351075228        6.5129392677        9.2589524101
  S         5.6409916077        8.3068743947        8.0598957380
  S        13.6999092553        6.4923199082        7.7143981257
  C         4.6530018792        6.8972129956       10.2141842853
  C        12.8818780762        5.8571146861       10.5254935954
  O         8.2485256637        8.4633149515        6.6386526604
  O         3.7889010614        6.5345528373       11.2756075863
  O        12.0322482496        5.5734969385       11.6468655584
  C        14.8738169695        5.7629275104        8.9154304644
  C         6.7331026514        7.1026461030        8.9413001718
  C        13.0784944546        5.0731754950       12.8446299788
  C         4.3180175144        5.3169762706       11.9537276413
  C        14.2711440938        5.4215624474       10.1849776383
  C         6.0668187417        6.4742924359       10.0929792774
  C        14.1751032538        4.0468983436       12.2253214246
  C         5.9202915910        5.3339299729       12.2579993534
  O        11.3213170261        8.4739933917        6.9832557874
  C         8.9170334103        7.6700505377        7.5608051604
  O         6.7612979594        5.4786811859       10.8232735638
  O        15.0824890688        4.7668653586       11.2230450232
  C        10.3738156706        7.7464366415        7.7808401203
  C         8.1903566232        6.9585039411        8.6134195378
  C        10.8679998580        6.8753061241        8.8533597106
  S         9.3840165337        6.1991988175        9.7954934205
  H         8.5533153121        9.6514242005        4.8935416476
  H        10.4759634253        8.0296891898        4.9783023267
  H        13.6163214059        3.1923233818       11.6388609236
  H         6.1769108773        4.2771411320       12.7341051172
  H        12.3012049208        4.5172622094       13.5842683109
  H         4.0357480136        4.3563225228       11.3591681417
  H        15.8846986225        5.3336693947        8.5426732977
  H        -0.6693526525        9.4565829849        9.7743927685
  O         7.1503049097        8.6389484021       12.2138844888
  O         7.8332673435        9.4442448969       11.1462653161
  H        13.7508484996       11.8788496310       11.1318333520
  H         7.4630669626        3.4016973219       15.9166089969
  H        13.9200175957        9.6625192279       12.9311050961
  H         8.7543214224        7.0162028760       14.4903477548
  H        11.0587032587       12.7679408218        6.4138190934
  H        12.4629128737       11.1835095981        8.8989888996
  H         6.7132914492       16.3332575669       10.2003344844
  H         8.5724841945        4.8052551145       19.9506627770
  H         7.9313442824        1.6838573860       14.2995455215
  H        11.6894571869        1.9999552562        9.4020083694
  H         7.0606117683        6.5298945755       20.1754861041
  H         8.4559439947        6.5421750945        4.1169875773
  H         3.3702585913       -1.4936486192       10.7745734069
  H         0.2940297823        1.5724215829        9.0139401740
  H         1.0449224077        3.8270046147        6.5421732224
  H        -0.4524677644        3.6667032931        7.1793917654
  H         3.6597357384        3.1509104061        2.9863875966
  H         4.6912187703        2.3962769796        8.1800523801
  H        -0.1494008243       -0.8554114027        9.8824436598
  H        -1.7808560016       -0.4760798169        6.6328106175
  H         6.8942759376       16.7878529503        5.1926462844
  H         5.9186915701       11.2961377518        8.8746990368
  H         9.4468479093       14.1638501936        9.8859086232
  H         8.1329076287       11.0651079635        9.7069174969
  H         8.1453577620       13.1125692021        7.5324577913
  H         7.8332799108       12.5706926393       13.8477013601
  H         3.3553467178       11.3548956130       11.8689362918
     165
 i =     4100, time =     2050.000, E =     -5831.4536390276
  H         3.6485246662        2.2645594233        9.5959363640
  O         4.3621428457        2.8753401694        9.0960180184
  H         3.0800419072        4.5917502584        8.1637906436
  H         2.6452963843        6.0904764026        7.8362472747
  O         2.4646111282        5.1133155568        7.4915514245
  H        11.9068790088        9.7301078746        8.4723012939
  O        12.2676816396       10.3165439059        9.2668076878
  H         9.1036795196        5.8741937774       13.3768322575
  O         8.4969345877        5.9450236960       14.2229982598
  H         2.4102702306       16.1576613372        6.3382898099
  H         3.4538684987       16.0624799899        4.9977212132
  O         3.2404852251       15.6405396335        5.9443339106
  H         9.8400670998       -5.3459348549       14.8841396454
  H         8.2377805925       -5.4843936395       15.0272897755
  O         9.1139940353       -6.0849146689       15.0412956127
  O         0.2233787226        3.2018239964        6.5163564290
  H         8.4221952792        3.2930164517        8.3773223947
  H         7.1793042108        3.6569263261        9.4095374828
  O         7.7988764247        2.8908875945        9.1024602649
  H         7.8913989102       14.0741626195        6.2943454109
  O         8.5067288769       13.3190967280        6.5811082942
  H         5.1611519615       10.9418229870       11.1492348552
  H         6.3510555629        9.3167680935       12.2471391860
  O         5.1072552439       10.4859341686       12.1231888121
  H         3.5179339368        4.2176611795        4.4187279488
  O         3.7846203209        3.2538871545        4.0966224675
  H        11.0880676028       12.9499147767        8.1038806345
  O        11.6502105585       12.5845865751        7.2888539808
  H        12.8632271310        8.5026233484       12.4776070344
  O        13.9130829128        8.5358352623       12.5371387512
  H         9.0977712366        4.3051886958       15.9757706007
  O         8.3027489158        3.8845336927       16.5150387949
  H         8.4104177073        2.5984139490       12.8747373237
  O         7.6618120571        2.2224149952       13.4559734535
  H         9.7376894528       15.7009266073        5.8450216998
  H        10.1762621040       14.8316706217        7.0959697675
  O        10.5318767703       15.6367132873        6.5115899358
  H         9.2513722988        3.1298228435       10.5172968475
  H        10.4228565533        3.7037219017       11.5095046709
  O         9.7567809435        2.9344670047       11.4368462874
  H        12.8946082634        0.9328187238        8.9181523393
  O        12.6218567073        1.4257581084        9.7978648117
  H         9.8536672454        9.3461870949       11.7802984097
  H        11.2191772072       10.3112383217       11.8580373856
  O        10.6545089525        9.5988689649       12.4136604311
  H         4.9781746644       12.5853407027        9.5056004962
  O         5.7316367567       11.8716040103        9.7276126103
  H         5.4050401967       -2.8861331987       15.0178935682
  H         4.3596582626       -1.7320575678       14.4466608857
  O         5.3670111170       -1.9827892194       14.5079860169
  H        11.1841460873       14.7346127287        9.6479090623
  O        10.3796942288       14.1171064150        9.3720807069
  H         7.6622175641        8.0503463621       20.3386160206
  O         7.2528303447        7.2512625018       20.8617120425
  H        10.4943061954        2.4038638344        6.9434790583
  H        11.1359098143        3.8532606124        7.5127511588
  O        10.5155596591        3.0589725881        7.7568183578
  H        13.1333957712       12.8251847300       11.9463433721
  O        13.2636006927       11.7962137244       12.1361852191
  H         8.6712653900       11.6711045644       13.2312240215
  H         5.6310351704       11.2252682747       12.6488629452
  O         7.7940140495       11.7053549040       13.7783089145
  H         1.2658507739        1.0928339959        9.9814964107
  O         1.1928108906        1.7738121112        9.1783857555
  H         1.7556114815       11.5159155960       12.5444109424
  O         2.5713739819       11.9033929106       12.0414014405
  H         8.5402305899        7.3375011429        2.5307677868
  O         8.8680735522        7.1257067975        3.5090438011
  H         0.7157488005       -1.8286284740       10.9087536179
  O         0.1164044825       -0.9888439599       10.9950334775
  H        -0.9194874459        0.7423475719        6.5434477828
  O        -0.9385579779       -0.2104743503        6.9777829177
  H         4.5629232957        0.0119501310       10.1307828393
  O         3.6704819737       -0.5472389235        9.9351107940
  H         6.6213241973       16.0944339791       11.9423423642
  O         6.2605042352       15.8999169750       10.9634963384
  H         7.4009387849       15.7804387077        4.0024312446
  O         7.6127666420       16.2553152525        4.8833240988
  H         9.7808330126       10.9133223982        9.5237174214
  O         8.8976984525       10.7134751641        9.0212317577
  H         7.5927806909        4.5377933669       18.6938682535
  O         7.6787734855        4.7970333652       19.6961370719
  H         2.3098684126       12.7927422854        8.3799677399
  H         3.6062311306       12.1348526455        6.0968578390
  C         1.6830117440       12.3124424481        7.4498270701
  C         2.7099285001       11.4958897937        6.5419312671
  O         0.5651528038       11.3709135802        7.9169769781
  O         3.5868012870       10.4668091251        7.4353261018
  C         1.2465204704       10.1689244853        8.4864790320
  C         2.7008549349        9.8112490510        8.3497972818
  C         0.5430647243        9.3444269126        9.5059070302
  C         3.1107931430        8.7055100990        9.2321907533
  S         1.6452772748        8.0914199463       10.2382592971
  H         1.2104705499       13.1996062328        6.8363482284
  H         2.2753038117       10.8045042280        5.7016797223
  H         9.0176035988       10.5374063745        6.4763911974
  H        11.2628724640       10.0184808688        5.4124550576
  H         6.0890172057        5.9441863774       13.0888416394
  H        14.8660857153        3.7909194019       13.0574915788
  H        13.6164243281        5.8202426324       13.3318537294
  H         3.6208054780        5.0241895169       13.0601674770
  C         9.1329855075        9.5405413373        5.8419889101
  C        10.6779439281        9.0377970139        5.6596535654
  C         4.3439940478        7.9385714879        9.3207555250
  C        12.2516179412        6.5881874285        9.1080747272
  S         5.7058069413        8.2827749998        8.1323481026
  S        13.4823641771        6.4335557635        7.7427680459
  C         4.6633598477        6.8234341481       10.2506574572
  C        12.8328597271        5.9274866538       10.3554837454
  O         8.0952579567        8.5087618737        6.6263821820
  O         3.7660861037        6.4871469841       11.3307252746
  O        12.1686945722        5.6749822349       11.5694510025
  C        14.7272241500        5.6071934345        8.8190214669
  C         6.7748723682        7.1190073506        9.0678176153
  C        12.9946572926        5.0369285915       12.7029518454
  C         4.2389318949        5.1014531445       12.0497070354
  C        14.2119448499        5.5336612192       10.1394843632
  C         6.0567355590        6.3257262610       10.1185657070
  C        14.1614476198        4.0890211859       12.1449993141
  C         5.8375225453        5.1124578471       12.2986591259
  O        11.2971610909        8.5404981088        7.0487860524
  C         8.9291118491        7.8501637309        7.6148344896
  O         6.6898306918        5.4557214524       11.0973121255
  O        15.0626435683        4.8721299547       11.1772121273
  C        10.3568048336        7.7384558217        7.7477778214
  C         8.2312710431        7.0296503878        8.6688346630
  C        10.7612428778        6.8272559243        8.8453157118
  S         9.3734830134        6.1209884056        9.8234581927
  H         8.5996933275        9.7333366530        4.7896375202
  H        10.8517146644        8.1714247342        4.8677389835
  H        13.7910286092        3.1633917037       11.5242208456
  H         6.1388387348        4.0803088671       12.7769400675
  H        12.1193467982        4.5050755472       13.3444521456
  H         3.9891870606        4.2758143875       11.2688513178
  H        15.7638974459        5.3109315801        8.4040318715
  H        -0.5010386438        9.4016313449        9.7851259425
  O         7.2221951640        8.7012098007       12.2312690252
  O         7.7289751119        9.3809614762       11.0932179652
  H        13.8244173201       11.6274175619       11.2783494162
  H         7.6670467354        3.9745054031       15.6860545742
  H        13.9495761325        9.5205672849       12.8546468216
  H         8.6499709264        6.8948854788       14.6093807292
  H        11.2472931339       12.9273413260        6.4093029866
  H        12.7313943141       10.9874001185        8.6211854876
  H         6.8436986009       16.5724819248       10.3780138588
  H         8.6044326324        4.4102106662       19.9503305088
  H         8.1724843905        2.0497287003       14.3733246731
  H        11.8474488386        2.0815700148        9.5337469608
  H         7.6909672956        6.4064398525       20.3900591838
  H         8.6405869342        6.1126398922        3.4923087335
  H         3.4808021129       -0.8952238364       10.8904217632
  H         0.2282953121        2.1125065705        9.3369756462
  H         1.1345665399        3.6779511072        6.4951190270
  H         0.0549076292        3.1309614574        7.5334906224
  H         3.8953807016        3.3233316224        3.1008965819
  H         4.5453365603        2.2715038439        8.2787877604
  H        -0.1864161835       -0.6868552336       10.0536405658
  H        -1.9034421144       -0.5875603791        6.8006290638
  H         7.2097434239       17.1891985756        4.9592937105
  H         5.6023141706       11.1427735727        8.9898108082
  H         9.7452497279       14.0676285532       10.1969817050
  H         8.0818927536       10.7547786972        9.6876775747
  H         8.1087628390       12.8873887247        7.4370401172
  H         7.5600059466       12.6774268513       14.0558080675
  H         3.2757368568       11.1590086570       12.2956460636
     165
 i =     4150, time =     2075.000, E =     -5831.4468808203
  H         4.4120164881        2.2501305918        9.9189629542
  O         4.4435034968        2.9422702764        9.1288273025
  H         3.1323456339        4.5383064429        8.0534618246
  H         3.3287441805        5.9446535608        7.3307804118
  O         2.6138792529        5.1960368469        7.4176232485
  H        11.7485064177        9.7950438715        8.9688038482
  O        12.4105607639       10.4605850704        9.4132810596
  H         8.9603126051        5.9519207596       13.2392179680
  O         8.5434594170        5.9377981580       14.1814869291
  H         2.2624483149       15.7216658630        6.3148708352
  H         3.2515995042       16.4300910918        5.1742263952
  O         3.1721756184       15.6438506568        5.8593856039
  H         9.5340803541       -5.6999144108       14.2553171322
  H         8.2513052064       -5.3816633331       15.1133310213
  O         9.0333183124       -6.0507748582       15.1400477693
  O         0.2067865865        3.1489071978        6.4687500745
  H         8.6850911475        3.2646651859        8.6047561854
  H         7.0686822116        3.7266036826        9.0580747514
  O         7.7332425620        2.9061928031        8.9925341854
  H         7.6153598360       13.6820861158        6.5967373861
  O         8.6205928149       13.3666981679        6.6502584487
  H         5.7507358914       10.8454904985       11.2998671308
  H         6.2093266350        9.2840536760       12.2320970276
  O         5.2272964790       10.6810640438       12.2283972946
  H         3.7998190916        4.2254910869        4.7779443006
  O         3.8173473926        3.3995233485        4.1631665389
  H        11.1993639036       13.1277401510        8.0819036150
  O        11.6841390880       12.6743792327        7.2553844492
  H        12.6668312475        8.7927291942       12.2718820730
  O        13.6416734267        8.4059052616       12.3740793065
  H         9.2862734880        4.2317657186       16.8250796814
  O         8.3270563548        3.8750867281       16.5795705828
  H         8.7422508528        2.6733475353       12.9312197493
  O         7.8457493021        2.2862649774       13.3581320520
  H         9.8302959427       15.8477408631        5.6246455096
  H         9.6172355700       15.3498907108        7.1070887395
  O        10.3840005238       15.5984782273        6.4666981077
  H         9.0824187134        2.8903186617       10.6058327030
  H        10.4910044608        3.6014555452       10.9291495139
  O         9.7081071179        3.0951117238       11.4191645146
  H        13.3330497043        1.0587314265        8.8207893970
  O        12.6930054665        1.2372423100        9.6321673403
  H         9.9096164927        9.3902547602       11.9439040835
  H        11.0181877809       10.5512152217       12.2461884927
  O        10.6517329877        9.6631757470       12.6328381922
  H         5.1776634776       12.7174259861        9.9034714361
  O         5.8242481253       11.9669966611        9.5943391962
  H         4.8855202679       -1.9975119842       15.2322692998
  H         4.4906740893       -1.8276540556       13.6419941189
  O         5.2895751432       -2.0110159844       14.2734886497
  H        10.9504848886       15.0143630059        9.8007797335
  O        10.4229394079       14.2154421497        9.3948457324
  H         7.5872700929        7.9262779156       19.9857457411
  O         7.2534013846        7.4267953621       20.8308347500
  H        10.8514580722        2.1284828292        7.4831599681
  H        10.9459108483        3.7093211329        7.2336976982
  O        10.6770240527        3.0560839612        8.0135238697
  H        13.9927536324       12.6262531995       11.9524839375
  O        13.2494299833       11.9178661927       12.2471753667
  H         8.5388169775       11.8721851223       13.0094516269
  H         5.6880494767       11.3187901584       12.9443291858
  O         7.7817673058       11.8313084017       13.7229195925
  H         1.4497232937        0.9468484696        9.6413784846
  O         1.0467946130        1.7996539510        9.2183751726
  H         1.7911717195       11.3637119924       12.8758509716
  O         2.3520992326       11.6730538941       12.0496009606
  H         8.3240237264        7.1914052192        2.6601943420
  O         8.8505969236        7.0515048520        3.5549465505
  H         0.8431824253       -1.9905718409       10.8490206884
  O         0.2620329163       -1.1120771680       10.9966630191
  H        -0.9608693916        0.4114688492        6.3795788875
  O        -0.9576039777       -0.3879746471        7.0512900593
  H         4.7095205852       -0.0527600077        9.9434172195
  O         3.7092672156       -0.3867377914        9.7937833116
  H         6.3497865270       15.8314868649       11.8866870026
  O         6.0515964824       15.9756355257       10.8943835746
  H         7.2903308053       16.2434688770        3.8034309096
  O         7.6313555622       16.3689320077        4.7681916589
  H        10.0315544119       10.9180980900        9.4549096852
  O         9.1082138242       10.6319519144        9.0480349389
  H         7.5547481642        4.8885262144       18.8594584015
  O         7.7705549557        4.7019826330       19.8522677928
  H         2.2903392747       12.8371510922        8.2726870682
  H         3.4582775537       11.9931071628        5.7514776723
  C         1.6904652358       12.2808706120        7.3706118170
  C         2.7173315660       11.3973542848        6.4698887376
  O         0.6336251158       11.2717212556        7.8967869819
  O         3.6167676990       10.5152138595        7.3635120679
  C         1.3085816874       10.2380135405        8.6242790250
  C         2.7566257892        9.8763905606        8.4254927188
  C         0.5812549711        9.3372832166        9.5631904334
  C         3.1196503687        8.7239001523        9.2814871401
  S         1.6642532960        8.0388642995       10.1644136163
  H         1.0845861006       13.0512396703        6.7218006726
  H         2.1869692518       10.5725481717        5.8284085168
  H         8.9579006747       10.6886558850        6.2746793527
  H        11.3013911840        9.9592253890        5.2376791218
  H         5.8254994012        5.7821972532       13.3321671894
  H        14.7196462663        3.6427498561       12.9879084900
  H        13.5045537374        5.9162676954       13.2740545848
  H         3.3484443158        4.7650970607       12.8289430000
  C         9.1615339197        9.6188770678        5.8246009414
  C        10.6377849079        9.0915574280        5.6408172104
  C         4.2946584955        7.8583796617        9.3769106344
  C        12.1687981738        6.4463659043        9.1234263137
  S         5.7707627169        8.2784608995        8.1872562823
  S        13.2931603576        6.4186165160        7.6580591430
  C         4.7044417417        6.8794487710       10.4104501383
  C        12.8581104696        5.9332460563       10.3340851585
  O         8.2590933100        8.5915587296        6.5524379010
  O         3.7986840897        6.3095980239       11.4383176898
  O        12.0239746864        5.8006790396       11.5208691896
  C        14.5695254387        5.4775197624        8.6467720919
  C         6.7378816365        6.9291227902        9.1347148428
  C        12.9493540642        5.0908429393       12.6512848594
  C         4.1690901092        4.9226424787       11.9822216557
  C        14.2715422093        5.4298368296       10.0546356621
  C         6.0920378822        6.3554129026       10.2650753766
  C        14.0882140036        4.0832885895       12.0825436834
  C         5.7046602108        4.9821638712       12.4867794602
  O        11.2200827067        8.6034228933        6.9778987165
  C         8.8717480163        7.8547646039        7.6886061944
  O         6.6246153701        5.3509631303       11.1232355478
  O        15.1235791453        4.9820521844       11.2117802145
  C        10.3085368151        7.7349705361        7.7560896613
  C         8.2029876275        7.0351786162        8.8304061129
  C        10.8214249259        6.9210701364        8.8651947477
  S         9.4487242019        6.0740203951        9.8365226893
  H         8.6247828327        9.6931125725        4.7579952548
  H        10.6471879601        8.1636371868        4.9006914495
  H        13.6432772644        3.2625572218       11.3565511113
  H         6.1545508475        3.9517052242       12.8356462610
  H        12.2215456441        4.3850212881       13.2963286668
  H         4.0616570313        4.1406810935       11.1195219967
  H        15.5732647948        5.3255637752        8.1087121479
  H        -0.4549417329        9.3469290418        9.8580322415
  O         7.1920462487        8.7293125787       12.2809033483
  O         7.7669028416        9.2142048494       11.0617403235
  H        13.1367948342       11.3705376431       11.3354728935
  H         8.0435670902        4.7192303468       16.0426700466
  H        14.0098519404        9.2631627520       12.8509134070
  H         8.7244819326        6.8792584464       14.5669326814
  H        11.0162380048       12.7632279997        6.4681354069
  H        12.4743366954       11.0961392726        8.5889609769
  H         6.8644565327       16.4807096191       10.5003623895
  H         8.3722861036        3.8607378169       19.8022553804
  H         8.0294200304        2.2537209079       14.3735551539
  H        12.2176094918        2.1498018984        9.4987836802
  H         7.2396449960        6.4359689868       20.5042554402
  H         9.0771617980        6.0404621936        3.5080388402
  H         3.4395719304       -0.5923652786       10.7941794209
  H         0.7879065166        2.4149552813       10.0344461363
  H         1.0552372112        3.6840817178        6.1485754112
  H         0.6064461497        2.6231317863        7.2928072050
  H         3.8593637809        3.7491182905        3.1431866024
  H         4.3768254954        2.2622199733        8.3320751360
  H        -0.2865181338       -0.8519528552       10.1424018291
  H        -1.8228493633       -0.9104093927        6.8037954277
  H         7.2760727844       17.2424097362        5.1859029655
  H         5.2583196269       11.4737030957        8.8789192962
  H         9.6165817576       14.0112396843        9.9930162528
  H         8.3408314496       10.8148665964        9.7194731427
  H         8.6735401221       12.6320478061        7.3657802694
  H         7.3557256960       12.7507357669       13.9229172706
  H         3.1941086184       11.0781755804       12.1825622404
     165
 i =     4200, time =     2100.000, E =     -5831.4403749771
  H         5.0291904525        2.4516230873        9.7538822192
  O         4.5346434217        3.0345263640        9.0730795770
  H         3.1632574404        4.6021184093        8.1041933312
  H         3.6900728546        5.9016437123        7.3312938538
  O         2.9006839868        5.2206734423        7.2995415517
  H        12.4214291116        9.6058908560        9.4432157386
  O        12.4649689806       10.6516729336        9.5521478773
  H         8.2924410414        5.6958195876       13.2403759501
  O         8.6324962695        5.9823465990       14.1733255038
  H         2.1275516375       15.3978462974        6.0558345779
  H         2.9937935042       16.5856418805        5.3699611738
  O         3.1029318242       15.6802231311        5.8182207565
  H         9.5557711146       -5.9268189671       14.3881455926
  H         8.4207198524       -5.1448149363       15.0493500634
  O         8.9340967324       -6.0414460244       15.1988168697
  O         0.2255359767        3.0014983773        6.4017875845
  H         8.6475997241        3.0900039846        8.4361519504
  H         7.0931053720        3.7054101987        8.7241856176
  O         7.6980916945        2.8784846859        8.9009394186
  H         7.6964134648       13.1162100516        6.4842109910
  O         8.6531114848       13.3082201305        6.7967577085
  H         5.6075736193       11.4419733321       11.4566227558
  H         6.4051910823        9.5362797046       12.1935896795
  O         5.3409032017       10.8493628051       12.3032172991
  H         3.8130950624        4.1055481251        5.1495681693
  O         3.8764444266        3.5443755337        4.2589481634
  H        11.3816283979       13.4546676874        7.9192394634
  O        11.7212100818       12.7402316292        7.2268706673
  H        12.4390779061        8.6703249115       12.5109381728
  O        13.3546463041        8.2916773224       12.1791862384
  H         9.1777476061        3.5343773281       17.1147792168
  O         8.3512686748        3.9756957901       16.6780879467
  H         8.9370026142        2.5961003531       12.9236117072
  O         7.9590390436        2.3109560968       13.3182187583
  H         9.7047863123       15.9873471865        5.5944637993
  H         9.7612479478       14.7646932781        6.6248582204
  O        10.2556402718       15.6682720610        6.4352254597
  H         8.8400617588        3.2877589796       10.8016911151
  H        10.3829898301        3.5542251364       10.6108692121
  O         9.7284581130        3.2223000245       11.3625375957
  H        13.5391252488        0.5929927729        8.9952102307
  O        12.7649260383        1.0895904047        9.4778142374
  H        10.1966505658        9.7309971804       11.8378244727
  H        11.0473027311       10.6621120804       12.8859029905
  O        10.6269854920        9.7204854636       12.7857786210
  H         5.5116972087       13.0433501385        9.4185374163
  O         5.8629089367       12.0623768235        9.4633381218
  H         4.7994639990       -1.0628637351       14.4727837776
  H         4.4361590852       -2.1753060291       13.2846004454
  O         5.0867696384       -1.9800197515       14.0770652974
  H        11.2345759111       14.9383431381        9.7705147811
  O        10.4510584502       14.3546740613        9.3988300823
  H         7.7734392025        7.8958187483       19.9930966638
  O         7.2430249891        7.6321659967       20.8443201202
  H        10.4478044853        2.3058385594        7.6144044719
  H        11.1037116282        3.7621902352        7.5653452396
  O        10.8419443223        3.0680072384        8.2944114010
  H        14.1097352585       12.3579670983       11.9670588821
  O        13.2264149065       11.9489593634       12.3381109418
  H         8.7339851808       11.9492586744       13.2550467393
  H         5.9487320099       11.2099971692       13.0878297747
  O         7.7880886119       11.9057394066       13.6317118729
  H         1.5521842700        1.1314365155        8.8783889175
  O         0.9070337189        1.8375654006        9.3103428582
  H         1.9013644403       10.9995802761       12.9326704232
  O         2.1499487790       11.5117939418       12.0701547402
  H         8.2236873999        7.1627484031        2.7633265507
  O         8.8353040565        6.9857658283        3.6040818690
  H         1.1748732503       -1.9245337136       10.6481854424
  O         0.4536688089       -1.2585059118       10.9541928322
  H        -1.1861803146       -0.0011914756        6.2941398415
  O        -0.9468767592       -0.5255136344        7.1486746019
  H         4.3890699972        0.2395836553       10.2993069838
  O         3.7477282075       -0.3103961252        9.6858838427
  H         6.4237805829       16.3750922034       11.7204764719
  O         5.9271159210       16.0685809704       10.8714241108
  H         7.1118040245       16.6433743519        3.8163718256
  O         7.6924825303       16.4931988521        4.6717615197
  H        10.1661380499       11.1208023633        9.4314614720
  O         9.3507459610       10.6847886458        8.9789158895
  H         7.6702982715        4.4507466141       18.8592847670
  O         7.8576485490        4.5436386514       19.8962745770
  H         2.3121545174       12.8860708891        7.9796623927
  H         3.5489449765       12.0514006957        5.7962888387
  C         1.7132189299       12.2254904680        7.1830673530
  C         2.7459228617       11.3606459776        6.3615205595
  O         0.6481547796       11.3211033105        7.9731926498
  O         3.5981057300       10.5097096929        7.5093258012
  C         1.2893990654       10.2892952600        8.6793076339
  C         2.7052929830        9.8319349569        8.4775000288
  C         0.5419391250        9.3944678927        9.5466575392
  C         3.1065759763        8.6253364838        9.2396449313
  S         1.5736258591        7.9958457775       10.2196576052
  H         1.0411749059       12.8773597303        6.4853867320
  H         2.3113967158       10.5553946136        5.6203492127
  H         9.1391909546       10.5758169140        6.5844752753
  H        11.3564429185        9.7918086619        5.1916474688
  H         5.7024218618        5.7347020531       13.2770701033
  H        14.7894581591        3.7657013258       12.8386909742
  H        13.3180189459        6.1000230369       13.2801866211
  H         3.4751094814        4.5928782051       12.7526993939
  C         9.0990307622        9.6347320055        5.8749871006
  C        10.5919382034        9.0102164919        5.5965334094
  C         4.4186244212        7.9432524769        9.5217965345
  C        12.1939608636        6.4966032925        9.1090856042
  S         5.7245701711        8.1789160190        8.3261916746
  S        13.2893031382        6.3123700794        7.5261835711
  C         4.6615773314        6.8207000881       10.4651201745
  C        12.8064063090        5.8429507115       10.2626080117
  O         8.1996708227        8.5479739858        6.7155182161
  O         3.6710928259        6.3160981566       11.4911739576
  O        12.0890785290        5.7613865887       11.5182328736
  C        14.5965699881        5.5102287489        8.6067040590
  C         6.8139708741        6.9359412358        9.1999576403
  C        12.8807094565        5.1878090983       12.6994319568
  C         4.1982088986        4.8365516022       11.8467297234
  C        14.2127331866        5.4183191680        9.9722389455
  C         6.1104900315        6.3155693393       10.3421266480
  C        14.0183904184        4.1736039882       12.0409160873
  C         5.7148317612        4.9437634791       12.3885420938
  O        11.2557549592        8.6025210576        6.9960457330
  C         8.9214186792        7.7971992788        7.6501536956
  O         6.6167134995        5.2076736509       11.2035511771
  O        14.9786508847        4.9334809874       11.0430404042
  C        10.3462358820        7.8655632807        7.9020533436
  C         8.2388334885        7.0013108556        8.6838176720
  C        10.8891453458        6.9731956899        8.9127711172
  S         9.4650916694        6.1387237863        9.8238656089
  H         8.3410654981        9.9530012968        5.0241107491
  H        10.5476297664        8.0345523869        4.9308819463
  H        13.4286697622        3.3438084801       11.4364709277
  H         6.0658983156        3.9139003583       12.8553277134
  H        12.2060719824        4.4469203909       13.3358610165
  H         4.0262445875        4.1632132764       10.9108409812
  H        15.5572918330        5.1595557535        8.0879572866
  H        -0.4827778024        9.5276672431        9.8635201156
  O         7.1334646128        8.6588804915       12.3550589142
  O         7.8792501164        9.0146343542       11.0881820896
  H        12.6950174501       11.7639492592       11.4663043268
  H         8.7621289662        4.5367816029       15.8815416656
  H        13.9272259221        9.0095109729       12.6800488995
  H         8.2889502129        6.9805074668       14.2420326470
  H        11.0752100159       12.9157909488        6.4183611729
  H        12.2107066520       10.9264194830        8.5654459049
  H         6.5958206018       16.2890181339       10.1088495689
  H         8.0079916845        3.5936366802       20.2755319141
  H         7.8193375801        2.7472519034       14.2488254834
  H        12.4380502287        1.8140966784        8.7993878281
  H         7.2372885748        6.6041363247       20.7103865619
  H         9.3751008201        6.1538190087        3.2993306949
  H         2.9152338241       -0.3936181568       10.3184282948
  H         1.4702755032        2.2496643682       10.0737004374
  H         0.8234038489        3.6171058619        5.8190339369
  H         0.8741759594        2.7956695913        7.2006067121
  H         3.5496227103        4.1480046426        3.5239142971
  H         3.9776202534        2.2785938173        8.5883512238
  H        -0.2245595150       -1.1326254386       10.1828806660
  H        -1.7619306742       -1.1899479397        7.1291793775
  H         7.1441609753       16.8574882354        5.4916323477
  H         5.3130272359       11.5817445072        8.7042703510
  H         9.6697748119       14.3655814035       10.0836571241
  H         8.5220413302       10.7310427940        9.5863255960
  H         8.9009151256       12.6801538277        7.6210364328
  H         7.3502668222       12.8290176393       13.8380987649
  H         3.0597908301       11.0167213692       11.8898395088
     165
 i =     4250, time =     2125.000, E =     -5831.4321942621
  H         5.1974122878        2.8017658356        9.7053589012
  O         4.5533687185        3.1094028205        8.9277470401
  H         3.6062586867        4.6249326781        7.9744066052
  H         3.4822405018        6.2104761229        7.3304684924
  O         3.2525678256        5.2033132537        7.1760985754
  H        12.3352081076        9.8333300144       10.0040462924
  O        12.4041196855       10.8367746481        9.6568944399
  H         8.1409999607        5.8353351724       13.2711989449
  O         8.6998623677        5.9909479124       14.1624813773
  H         2.0260433315       15.4200471413        5.6740897197
  H         3.1816034673       16.3837539795        4.9796463253
  O         3.0008648923       15.7474522184        5.8237227710
  H         9.7148779848       -5.8127581248       14.7665746864
  H         8.3049552407       -5.1348779424       15.0910677664
  O         8.7998391104       -6.0477409976       15.2274430700
  O         0.2676384490        2.8014976363        6.3263592760
  H         8.5951216407        3.1399037527        8.5887247123
  H         7.0362306074        3.4111677257        8.2504437215
  O         7.6616832162        2.8268237114        8.8296392708
  H         7.8670258621       12.9268250938        6.3981798458
  O         8.6930287047       13.1239529025        6.9972231177
  H         5.5362062063       11.1220302895       11.2558893601
  H         6.5342755802        9.4933686775       12.1370605133
  O         5.4478055594       10.9377941127       12.2714056862
  H         3.8173661202        4.0851394292        5.3990059411
  O         3.9118027480        3.6859126559        4.4550436543
  H        10.8965893420       13.0454438232        7.8037188386
  O        11.7483381391       12.7896586461        7.2589211011
  H        12.1881733477        8.4576949867       12.4249084446
  O        13.1129334258        8.2365027772       11.9879208991
  H         9.0894352003        3.2687927030       16.5501659990
  O         8.3932839536        4.0396209823       16.7398899536
  H         8.7652231716        2.5635920182       12.6776347820
  O         7.9781338144        2.3066778453       13.3275764188
  H         9.6416744561       16.2540898252        5.5784486193
  H         9.4283095889       15.2685901769        6.9173311111
  O        10.1606089440       15.8284549307        6.3704361677
  H         9.0117438514        3.7053962117       10.6620726107
  H        10.3124122388        2.8508473367       10.5779159596
  O         9.7567319611        3.3319325999       11.2904553780
  H        13.5553839082        0.4353393722        8.8093218213
  O        12.8425477298        0.9495580011        9.3723372673
  H        10.2859876426        9.9657351266       11.9451881896
  H        11.4898597383       10.4427471332       12.9022148294
  O        10.6351934895        9.8058250124       12.9176556973
  H         5.1644469898       12.9567325814        9.2248422714
  O         5.9007700402       12.1921123747        9.3190317071
  H         4.6552658191       -0.8660939636       13.5222086951
  H         4.0898011341       -2.4050544192       13.5090964211
  O         4.8456628775       -1.8089779310       13.9135849182
  H        11.3862429417       15.0227528587        9.3043100935
  O        10.4919850513       14.4657377624        9.3982028900
  H         8.0316537585        8.1411449477       20.3164111835
  O         7.2569048635        7.7574765406       20.8906612748
  H        10.8392561208        2.4256511004        7.5539053027
  H        11.5707281282        3.7801454496        8.1740092727
  O        10.9114787190        3.0275567003        8.4844554728
  H        13.6962870373       12.7894258148       12.5973530475
  O        13.1665725276       11.9273339771       12.3921193897
  H         8.8475774399       11.9183567661       13.4390837369
  H         6.1343485906       11.5960357570       12.6880910411
  O         7.8168344844       11.9684564148       13.5778187554
  H         1.3822478956        1.4607521103        8.5056731523
  O         0.8634362624        1.8552402342        9.3227145559
  H         1.6194262640       10.8030605881       12.8510675517
  O         2.0389062850       11.3666334924       12.0788053911
  H         8.4514611376        7.5830603131        2.8967276692
  O         8.8138321021        6.9119227319        3.6147468350
  H         0.6370831081       -2.4392915699       11.0008673557
  O         0.7060060474       -1.4231406123       10.8701307577
  H        -1.3288165366        0.1914626888        6.8462816000
  O        -0.8364790359       -0.6657497895        7.2191303835
  H         3.9629809834       -0.0893187341       10.5816082683
  O         3.6828801789       -0.2376848988        9.5987542781
  H         6.5668383130       16.7423840981       11.5925681366
  O         5.9785105722       16.2654515065       10.8643537871
  H         6.9980229052       17.0535084917        4.0292725287
  O         7.7344348187       16.6248230618        4.6259001887
  H        10.3677805012       11.0601636219        9.4839454149
  O         9.5281965904       10.8455207955        8.9150466053
  H         7.9608165886        4.0552383556       18.9379824666
  O         7.9408821973        4.4013826736       19.9178337777
  H         2.1389576798       13.0743526095        7.7234945981
  H         3.6931665476       11.8462548727        6.0078135109
  C         1.6687416041       12.2275891099        7.0737535598
  C         2.8456821159       11.1942337973        6.5454486636
  O         0.6970344146       11.4719603986        8.0040940813
  O         3.6253116600       10.4729671183        7.6368801553
  C         1.2250726587       10.2073448804        8.5942479797
  C         2.6604678432        9.7303225969        8.4419567770
  C         0.4871592660        9.4036673479        9.6217640573
  C         2.9305583510        8.5860675483        9.3703074741
  S         1.4417273154        8.0413649160       10.2936745087
  H         1.0606127055       12.6503052118        6.1723675679
  H         2.3459467337       10.4539857734        5.7782901735
  H         9.1397028452       10.5170641132        6.6835690776
  H        11.0491254121        9.6641829887        5.1194374832
  H         5.9002885503        5.7637244300       13.0883819810
  H        14.7429582771        3.9424654237       13.0631165997
  H        13.5293767807        6.1948254802       12.9185182292
  H         3.2896425539        4.6322986779       12.6816424686
  C         9.0829404246        9.5096568725        6.0783181228
  C        10.4499126874        8.8792739763        5.7264062057
  C         4.2778584952        7.8810381478        9.6507748085
  C        12.2104782347        6.5943139057        8.9308062118
  S         5.6950998807        8.1468345270        8.3963438046
  S        13.3913159376        6.2095602706        7.4782910884
  C         4.7177451722        6.8076309311       10.5597433932
  C        12.7572696718        5.8998661023       10.1291915833
  O         8.0662988782        8.5670891774        6.7520739719
  O         3.7460755888        6.2869106827       11.3895557185
  O        12.0762359844        5.7527311293       11.3876201785
  C        14.6744190507        5.5092998479        8.5819578521
  C         6.8113210829        6.9952005512        9.2330262170
  C        12.9674330677        5.2199586791       12.6234972362
  C         4.0998928924        4.8862694877       11.8572307453
  C        14.1672823627        5.3241774074        9.9154399208
  C         6.0495114267        6.2336653444       10.2652820866
  C        14.0442456288        4.1173895048       12.1229491998
  C         5.6560010460        4.8861741837       12.3071598650
  O        11.3350287445        8.6709028845        6.9715214622
  C         8.8417836583        7.8445813143        7.7398301990
  O         6.7076689995        5.2602819844       11.1014389416
  O        14.9766345524        4.7030336792       11.0078348451
  C        10.3223454111        7.8870755130        7.8163235338
  C         8.2257582030        6.8497271072        8.7207958038
  C        10.8626931870        7.0561531171        8.8970936687
  S         9.4825297561        6.2058435932        9.8677004125
  H         8.6027073646        9.8227905330        5.0292510247
  H        10.3119558218        7.8600315214        5.1431552503
  H        13.5197769958        3.1465226770       11.6915885739
  H         6.0057435811        3.8425081377       12.7598028948
  H        12.1715286897        4.7905844878       13.3879456786
  H         3.9568469016        4.1989587591       10.9124452290
  H        15.7609262036        5.4089559837        8.1813028108
  H        -0.5240460597        9.6338197604       10.0586487668
  O         7.1037525283        8.5988287940       12.2887757029
  O         8.0098191951        8.8199836118       11.2278173377
  H        13.1966027160       11.7823758221       11.3737249638
  H         8.8374737776        4.9071268323       16.3407876246
  H        13.5601218154        9.1544562644       12.1345735054
  H         8.3958788817        6.9892507626       14.3989046747
  H        11.3775099788       13.0455357000        6.3330172252
  H        12.5098585499       10.7028093282        8.6197518891
  H         6.6789139066       15.9021491194       10.1744570731
  H         7.3322924272        3.7543395172       20.4669951955
  H         8.0139275234        2.8781984553       14.2365782408
  H        12.5175514335        1.7407976238        8.7722760008
  H         7.1876792876        6.7889423946       20.4804931644
  H         9.4480092541        6.2824690402        3.0881837339
  H         2.7531399343       -0.6442730306        9.7792539843
  H         1.5912496272        2.3443311717        9.8709506084
  H         0.8824843061        3.4236831917        5.7772326506
  H         0.2166891004        3.3372952928        7.2132941235
  H         3.3067995374        4.2738706286        3.8360148713
  H         4.2833546355        2.1744670181        8.6148981789
  H         0.2732404505       -1.2374357779        9.9574632585
  H        -1.7019496704       -1.2901142825        7.1811060667
  H         7.1998964188       16.3110059351        5.4499208134
  H         5.3539964094       11.3603622709        9.0012364275
  H        10.0726028061       14.8962575846       10.2407747926
  H         8.7540345269       10.4712482916        9.5151359364
  H         8.5242705393       12.6644504093        7.9278141216
  H         7.4610712965       12.8152256277       14.0269893879
  H         2.9738567322       10.9032674021       11.9826712113
     165
 i =     4300, time =     2150.000, E =     -5831.4604749937
  H         5.2674444616        2.7576391033        9.4882395333
  O         4.5750159874        3.1238876884        8.7670505122
  H         4.3254388396        4.6634802132        7.5907030356
  H         3.6748625920        6.1957501070        7.2057839941
  O         3.5664797509        5.1837711657        7.0883060676
  H        12.1571023386        9.9520814130       10.0091158666
  O        12.3076698834       10.9573345811        9.7952015394
  H         8.6322876147        6.1473978264       13.1648461522
  O         8.7550718726        6.0222154635       14.1758782800
  H         1.9207861957       16.1260627874        5.6163533745
  H         3.4110266172       16.5988830373        5.3271274152
  O         2.9025733113       15.7944131167        5.8024749905
  H         9.4999839798       -5.7148895755       14.7085874296
  H         7.8514360378       -5.5740536195       14.8579570768
  O         8.6663369795       -6.0545995017       15.2878393641
  O         0.2745833593        2.5826834585        6.2702868239
  H         8.5705702740        2.9370213590        8.2392294510
  H         6.9629138402        2.9042206002        7.9875373517
  O         7.6692113543        2.8105119179        8.7356955610
  H         7.8675570233       12.8453396021        6.5578066892
  O         8.6890995149       12.9610814055        7.1791229867
  H         5.6473085811       11.2266839454       11.0717394718
  H         6.6667127702        9.5553106907       12.1238325382
  O         5.5574232988       10.9168876054       12.0595194251
  H         3.9300125350        4.4709913538        5.4869086994
  O         3.8979304009        3.7745285237        4.7031253107
  H        11.0189631717       12.8978733163        7.9915542649
  O        11.7762706445       12.7623041514        7.2660023554
  H        11.9740433098        8.0901864259       12.0903935034
  O        12.9280731285        8.3718356411       11.7391370599
  H         9.1894145590        3.6328650008       16.2130456790
  O         8.4447974491        4.0539679380       16.7819000692
  H         8.6190710937        2.6437155273       12.5917887547
  O         7.9703350298        2.3045697747       13.3281743636
  H         9.3702744342       16.3519576810        5.6717815255
  H         9.6250161603       15.6235658684        7.1557705550
  O        10.1203227050       16.0706506286        6.3524176895
  H         9.0821584784        3.6374302142       10.5679801017
  H        10.1596809327        2.4708945669       10.7793768007
  O         9.7894956884        3.3477751098       11.2540310073
  H        13.9336404455        0.6356364734        9.0452725648
  O        12.9425643678        0.8226684878        9.3299315030
  H         9.8626009775        9.7986200384       12.4690897712
  H        11.1167919043       10.7995715991       12.5172995555
  O        10.7388350442        9.9712101683       13.0437830645
  H         4.9980459250       12.8796660656        9.2076977597
  O         5.8663129182       12.2825633535        9.2031841553
  H         4.3718763484       -0.9682142660       12.9393514620
  H         3.9205719790       -2.3219681632       13.6829255121
  O         4.6074845269       -1.5526412553       13.7624813307
  H        11.4004815953       15.0554891906        9.3481786214
  O        10.4670329083       14.5639722208        9.3869189088
  H         7.8690795934        8.4914509917       20.3410378260
  O         7.3322078417        7.8346809321       20.9497457885
  H        10.9935317120        2.4879193842        7.5887735005
  H        11.1110648475        3.9999496403        8.3588547320
  O        10.9941281293        2.9656810849        8.5757478519
  H        12.7940830104       12.5844961618       13.0899374560
  O        13.1353388046       11.8622789628       12.4143697747
  H         8.8249227838       11.9569965376       13.2808876720
  H         5.9881165566       11.6660302420       12.6342787021
  O         7.8554512750       12.0198369361       13.5921683514
  H         1.1045850698        2.0160990822        8.2585785366
  O         0.8552215466        1.8768175457        9.2486132696
  H         1.3838590955       10.4859845083       12.6110996753
  O         1.9971575184       11.1872705154       12.1550626508
  H         7.9251470082        7.0896925596        3.0765177548
  O         8.8128077853        6.8806374380        3.5667157972
  H         1.2091873405       -2.5732031029       10.8576361579
  O         0.9567321106       -1.5487134753       10.7142099884
  H        -0.7400139506       -0.0376811681        6.5633669566
  O        -0.6743946808       -0.7693440348        7.2990107876
  H         4.0537201577        0.0792010105       10.4069856932
  O         3.5852153992       -0.2370063727        9.5164437811
  H         6.6655448112       16.4860130682       11.8058861624
  O         6.0655380208       16.4936139087       10.9233103628
  H         7.1807410933       17.6010367509        4.5021344828
  O         7.7410370652       16.7337175050        4.6221362268
  H        10.5640153160       11.2721156340        9.2737191930
  O         9.5810199447       11.0047978416        8.9508568260
  H         8.2922939006        4.2040265037       18.9853327874
  O         7.9911326372        4.3015053592       19.9731142823
  H         2.1558458969       13.0384375120        7.6319492555
  H         3.8489022467       11.6619967119        6.0378218857
  C         1.7500585214       12.1169399289        7.0833793238
  C         2.9474516966       11.0950013280        6.5789732108
  O         0.7231739808       11.4545783623        8.0500574492
  O         3.5945356709       10.3461988564        7.8441687288
  C         1.2001835132       10.2294900279        8.6627598220
  C         2.6030449433        9.6920645440        8.5713364835
  C         0.3292891689        9.4887302481        9.5639099066
  C         2.8903925325        8.5655447402        9.4399254303
  S         1.3004535748        8.1114783209       10.4086643081
  H         1.0813966546       12.3941280152        6.1768644918
  H         2.3983709828       10.3265305527        5.8912275987
  H         9.0663556320       10.5968452420        6.6303255458
  H        11.2341054046        9.4498453182        5.0956947136
  H         6.0237373033        5.6333197760       13.0841656277
  H        14.6561257125        3.9065257124       13.0998272860
  H        13.6402064160        6.2520220116       12.6324525495
  H         3.6046547138        4.5321887293       12.9064676441
  C         8.9216433986        9.6087527902        5.9867033321
  C        10.3774504324        8.8635743592        5.5992163714
  C         4.2544713091        7.8579464834        9.4533391774
  C        12.3567233532        6.4266972721        8.9666983479
  S         5.5985589846        8.3125980932        8.3423303560
  S        13.5028652614        6.2389620278        7.4349871803
  C         4.6214336264        6.7827552038       10.4476753542
  C        12.9270742753        5.7857515236       10.1515345815
  O         8.0322455941        8.5617885023        6.8211416100
  O         3.6958904394        6.2772217579       11.4475099921
  O        12.0749731697        5.7020019955       11.2605531405
  C        14.7547398890        5.3732289072        8.5738201272
  C         6.7316628072        6.8956550267        9.0909675473
  C        13.0259476015        5.2863674180       12.4414416612
  C         4.1839325035        4.7998159449       11.9140311824
  C        14.2700012010        5.1471188321        9.9287858343
  C         6.0292302228        6.3184813335       10.3320183877
  C        14.0223294190        4.0672336069       12.1234326351
  C         5.7017425351        4.8227071322       12.2789613473
  O        11.0931837902        8.6183132142        7.0093655443
  C         8.8453463875        7.8104203750        7.7632812703
  O         6.5841172537        5.2206514575       11.0866861502
  O        15.0062499571        4.5110405670       10.9930156898
  C        10.2685529095        7.8782210350        7.8800293285
  C         8.2066278606        7.0593757847        8.8885361795
  C        10.9273976997        6.8914836524        8.8642044562
  S         9.5617988166        6.2340619914        9.9410629740
  H         8.2921847081        9.8771361043        5.0131510526
  H        10.1805401035        7.7931853725        5.1501505247
  H        13.4722089002        3.0914133498       11.7236296338
  H         6.1212503901        3.7524987255       12.6224755496
  H        12.2000894979        5.0357465764       13.2173032273
  H         3.8748248152        4.0796368384       11.0320062480
  H        15.8005082497        5.0151120556        8.2235641122
  H        -0.8151868248        9.6325578480        9.7781407868
  O         7.0294142357        8.5296633758       12.2283932087
  O         8.1749335168        8.6933889072       11.3522552683
  H        13.2534790668       12.2888599630       11.4637660399
  H         8.1271131571        4.9211534093       16.3011793203
  H        13.0765594496        9.2191715402       12.3448973975
  H         8.8521806571        7.0288628438       14.4791488967
  H        11.1346258652       13.1719602581        6.5309324539
  H        12.5516113581       11.0029994736        8.7871872264
  H         6.6646821492       16.1633124361       10.1364649511
  H         6.9869442353        4.0875832415       19.9471823517
  H         7.9177100703        2.9636029332       14.0807251489
  H        12.9100738588        1.8654933982        9.3040791401
  H         7.4598268567        6.9122378010       20.4671454995
  H         9.2700311816        6.1337030133        3.0209553481
  H         2.6724231943       -0.6068654323        9.9117840879
  H         1.6032904972        2.3374020467        9.8092293103
  H         1.1503404482        3.1584990082        6.1551039399
  H        -0.2809940237        3.2101125052        6.8992093583
  H         3.4944360672        4.3121866036        3.8931169066
  H         4.2248100056        2.2351445569        8.3106500101
  H         0.3334493484       -1.5286688804        9.8595691284
  H        -1.7103463001       -0.9860605323        7.3263346068
  H         6.9962529483       16.1205436359        5.0406123339
  H         5.5716113628       11.5865645776        8.4951983670
  H        10.1794522646       14.7436165663       10.3626527129
  H         9.1749984138       10.4866305691        9.7585046573
  H         8.3945807075       12.6381113681        8.1068398521
  H         7.6892260678       12.7636471337       14.3025765596
  H         2.9358455529       10.7549677941       12.1271951759
     165
 i =     4350, time =     2175.000, E =     -5831.4502489736
  H         5.0011511341        2.8251334702        9.5785227851
  O         4.6357403873        3.0460511693        8.6064692325
  H         4.0541767299        4.6039799948        7.8500288909
  H         4.3687134938        6.1624145159        7.1462112879
  O         3.8496636878        5.2655584696        7.0711945854
  H        12.3099262409       10.0956855125       10.2187652476
  O        12.2435171696       11.0760087103        9.8526722271
  H         9.1176462725        6.4305897593       13.2511235927
  O         8.8203142883        6.0633045464       14.1812857893
  H         1.8559319726       16.1586893528        5.7212737336
  H         3.2227733864       16.8096485860        5.5152214462
  O         2.8544067412       15.8950395601        5.7816127076
  H         9.0547593087       -5.2044832970       15.3668859408
  H         7.7191665507       -5.8813898861       14.7136603203
  O         8.5700572441       -6.0845142805       15.2821890239
  O         0.3220874175        2.4061283352        6.2476023524
  H         8.4241687778        2.0823988598        8.1252777738
  H         6.9549827914        2.8622194279        7.9244974816
  O         7.7580580004        2.8025208986        8.6004462637
  H         7.6240700009       13.1248206917        7.1571890509
  O         8.6260999792       12.9108070724        7.2358316116
  H         5.8057899189       11.5306992255       10.9326264387
  H         6.6115953699        9.5608021176       11.7709758405
  O         5.6142219894       10.8764012034       11.7546612254
  H         3.8068779264        4.6620018709        5.4603685987
  O         3.8827139463        3.7730440828        4.8799581181
  H        11.4262521492       13.5143625922        7.9698078099
  O        11.7741897461       12.7527183925        7.3156239835
  H        12.0800959888        7.8514457649       11.4512776201
  O        12.7827504546        8.6403064201       11.4876621627
  H         9.4320011198        4.2348853741       16.4739969500
  O         8.4608993901        4.0933901283       16.7778441400
  H         8.6948729742        2.7912654839       12.7981083047
  O         7.9673512606        2.2965887226       13.2887121469
  H         9.2004413214       16.4035642505        5.8974866822
  H        10.0875839618       15.3521733499        6.7764855803
  O        10.1018892653       16.3183564616        6.4318899571
  H         9.0611807064        3.5244774592       10.5362191822
  H        10.4797984183        2.7397855787       10.7271100421
  O         9.7595507941        3.2360954571       11.2775862503
  H        14.1222851367        0.6826132208        9.3187336415
  O        13.0843989746        0.7819434768        9.3771457387
  H        10.0219047020        9.5802903414       12.6518673940
  H        11.1147154177       10.6738960709       12.3173956783
  O        10.7187850894       10.1835264998       13.1386470997
  H         5.1266937677       13.1443849840        9.0349870383
  O         5.7945394447       12.3592865545        9.1190639234
  H         4.1948235169       -1.0144608114       12.6172721940
  H         3.5286986394       -1.8636864053       13.8375625520
  O         4.3916360791       -1.3349864278       13.5849835514
  H        11.3524501849       15.0232220851        9.6185057235
  O        10.3850135129       14.6536732849        9.3695225622
  H         7.7426892481        8.7210485225       20.6167542742
  O         7.3903981947        7.8306187564       20.9900862055
  H        10.8852013983        2.3524241959        7.7492989296
  H        10.6401526390        3.8624874161        8.3836374836
  O        11.0767051487        2.9529823975        8.6012056990
  H        13.0578983662       12.3012253738       13.3813696874
  O        13.0353232798       11.7746120976       12.4924643082
  H         8.8670765673       11.8764711407       13.3477750379
  H         5.9110050510       11.4131150170       12.6121677509
  O         7.8823655664       12.0549774749       13.6426679731
  H         1.0041980614        1.9039933947        8.1268251710
  O         0.8254221570        1.9125699969        9.1633422069
  H         1.2887319783       10.3520588689       12.0918116825
  O         2.0601560747       11.0049817843       12.2955567587
  H         8.1308543765        7.2869391307        2.8314469042
  O         8.7656882350        6.8010231902        3.5104182670
  H         1.6694321076       -2.4508004323       10.9163027834
  O         1.1862312151       -1.6068858162       10.4818844121
  H        -0.0914757530       -0.2982544468        6.5760618499
  O        -0.4741064808       -0.8569129249        7.3610549753
  H         4.1668686271        0.4670743117        9.8458997749
  O         3.5539702258       -0.2963491025        9.4880457192
  H         6.4658558078       16.8395371378       11.9450900592
  O         6.1179485528       16.6343068564       10.9857644931
  H         7.3700290738       17.8220692875        4.8209727680
  O         7.7037372375       16.8341553119        4.6632998563
  H        10.5198828283       11.1022661381        9.4326993929
  O         9.4890956333       11.0773022965        9.1245510868
  H         8.6847179195        4.3653292420       19.2137530082
  O         7.9983028396        4.2895003470       19.9989708506
  H         2.4572643599       12.7903406139        7.7590973601
  H         3.7426983646       11.6960261623        6.0578990866
  C         1.9154073591       12.0281844171        7.1014502225
  C         2.9638813830       10.9854268123        6.6140648052
  O         0.7085717252       11.4055201997        7.9973410201
  O         3.5902736017       10.3337271834        7.8916746257
  C         1.1439955227       10.3064801890        8.7980818519
  C         2.5637263632        9.7974319730        8.7642182965
  C         0.2907216435        9.4082400282        9.5706008975
  C         2.7394941420        8.5380369266        9.5102930869
  S         1.1900812684        8.1377851821       10.5133246707
  H         1.2804974894       12.5042226840        6.2712321203
  H         2.5433538179       10.1316884003        5.9311367123
  H         8.9450512088       10.6271746245        6.4108754587
  H        10.8458439671        9.7523155140        5.0433376791
  H         6.2030718235        5.5510644488       13.1772154639
  H        14.6254197360        3.5705303084       12.9408956068
  H        13.6542208022        6.2853736706       12.8513915167
  H         3.5497837026        4.5579715313       12.8961310147
  C         8.8464436279        9.5524004846        5.9132344550
  C        10.2208759673        8.9252086002        5.5761390736
  C         4.0185609046        7.7995219327        9.5567705584
  C        12.3834215103        6.3012942981        8.8240903837
  S         5.5520408961        8.4039879989        8.2846092529
  S        13.6730723217        6.2921608142        7.5030666687
  C         4.5021100688        6.6918379690       10.3821636690
  C        12.9644056256        5.5808393031       10.0093369811
  O         8.0966428759        8.5683536992        6.9044585870
  O         3.6931257354        6.2039187858       11.4927551744
  O        12.2139153349        5.5421754144       11.2896631357
  C        14.8223773121        5.1620329319        8.4522578965
  C         6.7230032532        7.0839247779        9.1996136940
  C        13.0837179401        5.3193957398       12.5429110972
  C         4.1621370760        4.8357023877       11.9298117821
  C        14.3811439766        5.0457088738        9.8538015625
  C         5.9082569259        6.2385300288       10.1695085185
  C        13.9628013283        4.0341547032       12.1024065912
  C         5.7578919213        4.8337063802       12.3479414222
  O        11.0765550303        8.6001668625        6.8727031490
  C         8.8568847061        7.9164953107        7.8872045497
  O         6.5681309545        5.2666548279       10.9681520305
  O        15.0226569415        4.3669394521       10.9299605591
  C        10.2986805345        7.7880453429        7.7304437903
  C         8.1511387669        7.1165164712        8.9630395469
  C        10.9200926535        6.8288721436        8.7636891309
  S         9.5480034050        6.2220821599       10.0241429458
  H         8.2210294472        9.6232720140        4.9080366279
  H        10.1811251030        7.8949211947        5.0156045861
  H        13.2330500268        3.2460772829       11.5899450458
  H         6.2864306848        3.7802399744       12.3994739684
  H        12.2142287529        5.0248914781       13.2461894596
  H         3.9098170019        4.0440263637       11.0874424699
  H        15.8833907496        4.9941213525        8.0095897782
  H        -0.8110899195        9.6414878672       10.0341602978
  O         6.9484755710        8.5127503151       12.1526659492
  O         8.3361611881        8.6325175950       11.5525493549
  H        13.0962548725       12.4327000493       11.6940417579
  H         7.8502689597        4.6040719790       16.1327858302
  H        12.4757934413        9.2612258814       12.2799449657
  H         8.7318874261        6.9672711455       14.6588261394
  H        10.9677361703       12.8759878184        6.6554732938
  H        12.5148823155       11.1131974689        8.8431489995
  H         6.8984812681       16.9460388892       10.3603187847
  H         7.1313182482        4.0688354563       19.4602947881
  H         7.6043818967        2.8015319321       14.1233721115
  H        13.0014981409        1.8123053797        9.4549384718
  H         7.8988692916        7.0930142994       20.4769404513
  H         9.1306361136        5.9865234434        2.9898053735
  H         2.6356561473       -0.2748429915       10.0425645987
  H         1.6442047096        2.3045069308        9.6278584537
  H         0.8501670065        3.2795473793        6.0463105909
  H        -0.6621701171        2.7851052651        6.2903226505
  H         3.9180456988        4.0127267586        3.9048163354
  H         3.8442588282        2.3596781827        8.4174804545
  H         0.8306093942       -1.9734875071        9.5628109452
  H        -1.3046991103       -1.2680337294        6.8880617004
  H         6.8116038184       16.5450976664        4.1945475045
  H         5.4032796056       11.6865571024        8.4226093078
  H        10.1757104404       14.0357637552       10.1916372336
  H         9.0015621367       10.4948597333        9.8361226932
  H         8.7432807065       12.4071828779        8.1665480625
  H         7.8219087731       12.7730765325       14.3663799863
  H         2.9542974698       10.5381948805       12.0160371408
     165
 i =     4400, time =     2200.000, E =     -5831.4265348064
  H         4.8334515593        2.6161555986        9.4965879991
  O         4.6626477283        2.8899583095        8.5122260680
  H         4.1675133484        4.5857882085        7.6313846789
  H         4.9209131639        6.0728274477        7.3392934545
  O         4.0649339955        5.5139724971        7.1657902668
  H        12.3280175043       10.2607247291       10.3023667592
  O        12.1755123854       11.2280533535        9.8570482464
  H         9.0280796841        6.3211912863       13.1900654924
  O         8.8881789737        6.1128155181       14.2106101877
  H         1.8968981840       15.9328559010        5.4985995104
  H         3.1359156818       16.8464821662        5.2253637932
  O         2.8701671420       16.0222382565        5.8056190248
  H         8.8720337580       -5.2500030254       15.6635321605
  H         7.7909591930       -5.8158235218       14.5236227801
  O         8.4221956200       -6.1106604460       15.2648508524
  O         0.3173924762        2.3058308862        6.1981731604
  H         8.0811862531        1.7261782891        8.3379274142
  H         6.8522296901        2.8063087930        8.2490519218
  O         7.8971184592        2.7407718300        8.4583984799
  H         7.9274040330       13.3667043953        7.9990207891
  O         8.5052614416       12.9348739169        7.2129614955
  H         5.8877021248       11.3756721208       10.5333404187
  H         6.6490401338        9.3321131800       11.4409757193
  O         5.6242424309       10.8594836506       11.4510158809
  H         4.2120535130        4.3158017538        5.6403521162
  O         3.8724752365        3.6079259876        4.9281777511
  H        11.3069017254       13.5556208934        7.9051102093
  O        11.7925366697       12.8113709394        7.3486619061
  H        12.3864030684        8.0371725203       10.7048266848
  O        12.6211188211        8.8744892853       11.2612204854
  H         9.4402893155        4.5836374799       16.6783518386
  O         8.4904645717        4.1513102695       16.7330949445
  H         8.6958197963        2.2833541025       12.6546991374
  O         7.8943738590        2.2752475889       13.2993333211
  H         9.4610169711       16.4311289550        5.6722991311
  H        10.2749822877       15.4413344781        6.7501229771
  O        10.0299660922       16.4470593972        6.5304469442
  H         8.9087155940        3.2644518613       10.6753192728
  H        10.4603114249        2.7979406768       10.6635951850
  O         9.7221779083        3.1237975133       11.2975129513
  H        14.0789623990        0.3920019176        9.3618067395
  O        13.1397246771        0.8051421536        9.5126038117
  H         9.9897879044        9.8925206574       12.5809550358
  H        11.0531017254       11.0520562612       12.5928402340
  O        10.5974863193       10.3875008083       13.2586444401
  H         5.0345207712       13.2509193812        9.2893041996
  O         5.6974298461       12.4669704295        9.0355986669
  H         4.1390724178       -1.2619788745       12.3464685009
  H         3.2028945533       -1.3816530465       13.6629087873
  O         4.1734947236       -1.1418368897       13.3835932506
  H        11.2090471503       14.7774606838        9.9865283745
  O        10.3610174145       14.7199765569        9.3532438176
  H         7.6718401765        8.7331431256       20.6348292177
  O         7.4690818205        7.7967518131       21.0348790024
  H        10.5769816254        2.2948612556        8.1813647643
  H        10.7167172508        3.8952254965        8.6700672933
  O        11.1749861294        2.9803426167        8.6195340076
  H        13.6328382310       11.9371175715       13.3265669621
  O        12.9380173860       11.7178850305       12.6043459292
  H         8.8877987999       11.6652126623       13.6445294218
  H         6.0842251201       11.5022498542       12.1504022426
  O         7.9027812555       12.0234685449       13.7124605745
  H         0.9675662139        1.9188224659        8.0719014380
  O         0.7929060095        1.9491961729        9.0921139563
  H         1.4268456690       10.4123376735       11.8771297845
  O         2.1869759624       10.8849071843       12.4283733319
  H         8.4784869255        7.2185368921        2.5459459427
  O         8.7004636926        6.7115372655        3.4459818871
  H         1.4327489054       -2.3789033394       11.0113094681
  O         1.3950273205       -1.6475008371       10.2779365219
  H        -0.0612330056       -0.1384044897        6.7770121666
  O        -0.1961389023       -0.9823248165        7.3802709092
  H         4.0923634938        0.1878229454       10.2515180158
  O         3.6596625126       -0.2974913867        9.4342711609
  H         6.6218444168       16.6072501466       11.8463577172
  O         6.1400477699       16.8062020458       10.9755691351
  H         7.3985787111       17.9828064108        4.8282955393
  O         7.6207343814       16.9820664275        4.7299432905
  H        10.2609723876       10.9590963965        9.8178319331
  O         9.3060250601       11.0616252745        9.3789875469
  H         8.8487124796        4.1588166318       19.3923012105
  O         8.0233540658        4.3626802054       19.9940456133
  H         2.4960773593       12.7547797390        7.9218048468
  H         3.8024026449       11.2895155215        6.0150586922
  C         1.9101175199       12.1095226552        7.1719935440
  C         2.9366302792       10.8568301678        6.7003799247
  O         0.7041681211       11.3792344276        7.8831942639
  O         3.5898663985       10.2845341337        7.9635319706
  C         1.0882269889       10.2853762015        8.7570882510
  C         2.5222550109        9.7624609321        8.8262309056
  C         0.2516947478        9.5930091219        9.7002093256
  C         2.8133302600        8.6114133343        9.6745391978
  S         1.1351076741        8.0914191283       10.5494478265
  H         1.3650341410       12.7341847136        6.3727575108
  H         2.3765450073        9.9384565511        6.2221236188
  H         8.7988663357       10.5870652431        6.3974351274
  H        10.7926652225        9.8508036432        4.9863219231
  H         5.9447517340        5.9301068997       12.8885329136
  H        14.8297879405        3.6361274506       12.9299831514
  H        13.9572095171        6.0475539374       12.5442144335
  H         3.7264613088        4.6439157877       13.0523101554
  C         8.7374613025        9.4991385102        5.9660085497
  C        10.2641764843        8.9377103544        5.4933508080
  C         4.0584957759        7.8277041416        9.5350843198
  C        12.3307803549        6.1980829379        8.8501931917
  S         5.4330691602        8.3369410824        8.4208237494
  S        13.8163777921        6.3269169932        7.4944363637
  C         4.4698509983        6.6979068158       10.3651781551
  C        12.9147313812        5.5258055182        9.9872363322
  O         7.9567361154        8.6342092884        7.0213187238
  O         3.6474954582        6.1839826042       11.4179494960
  O        12.2353927679        5.5404491698       11.2763901397
  C        14.8833687979        5.1956312752        8.4949287179
  C         6.7314499753        7.2188557513        9.2881675934
  C        13.2230155421        5.1450824194       12.4501136381
  C         4.2319688656        4.7760516693       12.0023112239
  C        14.2470042765        4.8264653864        9.7924007951
  C         5.8984893005        6.3082725972       10.1329867599
  C        14.0626963575        3.8572781652       12.0751199610
  C         5.7809799225        4.9942386439       12.1775721737
  O        11.1833773263        8.4832548145        6.7221575188
  C         8.8615325213        7.9114383963        7.8864183760
  O         6.5929767962        5.2595215884       10.8963075718
  O        14.9998638129        4.2906433064       10.9191890205
  C        10.4258539526        7.7700789222        7.7111167720
  C         8.1646146735        7.1497214169        8.9963017174
  C        11.0033785265        6.7539973085        8.7043163115
  S         9.5170351711        6.2449476385        9.9629638344
  H         8.0739771214        9.4636129449        4.9889708318
  H        10.1494868620        7.9638835788        4.8288743532
  H        13.4496239336        2.8908737562       11.7756891085
  H         6.4132430436        4.0634105889       12.5630493657
  H        12.5363427205        5.0193661411       13.3721910140
  H         3.8895845178        3.9167780083       11.2657231363
  H        15.9518860240        4.9233135307        8.1224510191
  H        -0.9852635751        9.6506271090        9.7370704166
  O         6.9814489294        8.5456152445       12.0708336827
  O         8.3679174508        8.6140248232       11.8323028280
  H        13.2885684933       12.0488847597       11.7001395195
  H         7.8431659461        4.7072120652       16.1378476581
  H        12.1487511544        8.8585416967       12.1827245363
  H         9.1071684371        7.0523934003       14.6141036024
  H        11.0574580398       12.0990508499        7.2355140131
  H        12.3396706519       11.3277290612        8.8278789418
  H         6.8825832478       17.1566227443       10.3263900104
  H         7.2739826203        4.0205076767       19.3555353033
  H         8.2811163340        2.4671114113       14.2553910811
  H        13.2814953231        1.7143372044        9.0268014990
  H         7.6592813344        7.1121883131       20.2691601855
  H         8.8858805357        5.7461191026        3.1110160597
  H         2.8192078576       -0.8530391416        9.8674563602
  H         1.7019325397        2.2955165950        9.4913787224
  H         0.3782546578        3.0113537529        5.4397332952
  H        -0.6404747891        1.9495200342        6.0851275460
  H         4.0377124966        4.1864578865        4.0251833031
  H         4.4079522468        2.0333400398        8.0092664999
  H         0.9489991807       -2.1878732030        9.5151787959
  H        -1.1197789175       -1.3220515874        7.0248854964
  H         7.2344372993       16.9201405440        3.7720362986
  H         5.0790044753       11.6776979707        8.7608303795
  H        10.0148230147       13.7458043287        9.5169518245
  H         8.6845852135       10.5077413867       10.0147857096
  H         8.9591138175       12.1568174359        7.7682052019
  H         7.9480053347       13.0399685925       13.9661257205
  H         3.1085857846       10.6610218542       11.9968435180
     165
 i =     4450, time =     2225.000, E =     -5831.4465574377
  H         4.7622603529        2.1295230524        9.2728208411
  O         4.6973272224        2.6590919452        8.4007954191
  H         4.3240535073        5.0898372204        8.1316836151
  H         5.2430410482        5.9810306246        7.0929795043
  O         4.2769534013        5.6679210615        7.2618761433
  H        12.1086675863       10.4064537932        9.9703181343
  O        12.0400957967       11.4745029916        9.9054658124
  H         8.7166033836        5.9182438984       13.3061259032
  O         9.0035398309        6.1732225739       14.2587599521
  H         1.9400650204       16.1848053071        5.7262360516
  H         3.3549867809       16.8938058824        5.2736815940
  O         2.9872086193       16.0585336295        5.8439568399
  H         9.0410498126       -5.5086071930       15.4701621858
  H         7.7818826191       -5.7456799692       14.3851318793
  O         8.2399914096       -6.1322949136       15.2574531269
  O         0.1414354699        2.1509379880        6.0560075518
  H         8.3762982274        2.1367032277        7.6491584813
  H         6.9672454739        2.7182080787        8.1966163365
  O         7.9687216666        2.6639380252        8.4212648560
  H         7.4987594174       13.4291230380        7.5179796065
  O         8.3947406487       12.9683230321        7.2601796849
  H         5.6017776824       11.6240772419       10.3975128188
  H         6.7433768859        9.4631735936       11.6763037010
  O         5.6792081850       10.8671081327       11.1896484094
  H         3.7786578886        4.2523799517        5.6467884123
  O         3.9249044217        3.4917460661        4.9047265062
  H        11.3051285085       13.4901336604        8.0173648631
  O        11.8568432387       12.8515974166        7.3794572193
  H        12.1451279736        8.0372439461       10.6783212289
  O        12.4363552689        8.9539941931       11.0729617431
  H         9.4861453572        4.4843803042       16.4107473423
  O         8.5256451954        4.2456763059       16.6688908375
  H         8.7046273942        2.3693755142       12.7056477999
  O         7.8641266438        2.2310583657       13.3626836705
  H         9.2130610690       16.7376358564        5.9131624368
  H         9.8615955247       15.4398971636        6.7214659535
  O         9.9600826829       16.4516705130        6.5930879413
  H         8.9294399029        3.3853423317       10.6970826567
  H        10.3353390259        2.6217658501       10.5470070326
  O         9.6752450510        2.9868286638       11.2664024333
  H        14.1474602579        0.5159908733        9.6144250328
  O        13.1394470729        0.7885406177        9.6871089557
  H         9.9859485727       10.7073322110       12.4160777939
  H        11.3104147679       11.0054590515       13.2152699197
  O        10.3571226040       10.5577405171       13.3979163724
  H         4.9999189936       13.4710453691        9.1358919416
  O         5.5444606848       12.5693730721        8.9649568525
  H         4.2087219798       -1.7510234095       12.5152292294
  H         3.0779463648       -1.3070056269       13.5394879161
  O         3.9395864801       -0.9305142533       13.0996003260
  H        11.2235084259       14.8267582949        9.7498693282
  O        10.3181401315       14.7053565109        9.2668471443
  H         7.5433972213        8.5814620365       20.3953250182
  O         7.5642033257        7.7541304556       21.0175416090
  H        11.0016196029        2.4524858444        7.9522411635
  H        11.1351293622        4.0599525239        8.6064944892
  O        11.2804372158        3.0482179195        8.7307270784
  H        13.8691813877       11.4834139293       13.1456378818
  O        12.9557402637       11.7387815252       12.6979354295
  H         8.9370747199       11.7314813762       13.8202529159
  H         6.2302413814       11.4150892974       11.8929863311
  O         7.9039511097       11.9504280408       13.7668983042
  H         1.2891563058        2.2385577181        8.0754947974
  O         0.8262937977        2.0119098381        8.9818632369
  H         1.9774361066        9.9565068953       12.2565625185
  O         2.3285918045       10.8919198412       12.5149253918
  H         8.1083516022        6.8303646863        2.5406910822
  O         8.6692948560        6.6054580500        3.4001254391
  H         1.5931649707       -2.6182515432       10.7000965693
  O         1.5178971001       -1.7349339519       10.1703059526
  H         0.0347994751       -0.0103906984        7.4387174165
  O         0.0159258721       -1.0441477076        7.3741118716
  H         4.0702656304       -0.1068838855       10.4684317482
  O         3.9231253494       -0.2853399251        9.4467278204
  H         6.2925037453       16.6999044947       11.9091382037
  O         6.1230612970       16.9685168036       10.9082339417
  H         7.1542390293       18.0990143813        4.9367763998
  O         7.5600053498       17.1469155078        4.7929871462
  H        10.1078941306       11.1664098829        9.8476949081
  O         9.0952761420       11.0341744443        9.6598449670
  H         8.8889534265        4.2164286605       19.4549429929
  O         8.0467256274        4.4739952297       19.9922099403
  H         2.3855245488       12.7499336063        7.9145982618
  H         3.8828839779       11.2174011588        6.0855203774
  C         1.9402274312       11.9869226723        7.1811213724
  C         2.9229296498       10.8582325085        6.6735249605
  O         0.6947329799       11.3253894075        7.8828432507
  O         3.5471430717       10.2483781732        8.0007139811
  C         1.1136179674       10.2702987119        8.7901963868
  C         2.5202619383        9.7424615335        8.8341073965
  C         0.3195862153        9.5724036315        9.7436916110
  C         2.7499565185        8.5884096549        9.7373698348
  S         1.1239792178        8.1435207157       10.4948779035
  H         1.5918588148       12.4602454332        6.1792175303
  H         2.3137460050       10.0070886076        6.1196191672
  H         8.9020206860       10.5831151687        6.4357778147
  H        10.8450685862        9.6641792373        4.9602076383
  H         6.1232705832        6.1104370431       12.8209741282
  H        14.9607139931        3.4411611701       12.8122915200
  H        13.9270389678        5.9570993310       12.5433189752
  H         3.6466786723        4.6583638807       12.9295188286
  C         8.7608616887        9.5216881773        5.9699907060
  C        10.2149027253        8.8359463868        5.4896714134
  C         4.0498634196        7.8639503475        9.7386856351
  C        12.3542428390        6.2523834840        8.8314148637
  S         5.4517906501        8.3975331886        8.5183784122
  S        13.8174638880        6.3127293543        7.5114901627
  C         4.5386582233        6.7047225084       10.4945207724
  C        12.8470732497        5.4395715170        9.9600330391
  O         8.0646738183        8.7118646428        6.9901134181
  O         3.5880314916        6.0088240270       11.2961667495
  O        12.2437077044        5.4698993532       11.2803509367
  C        14.8850009169        5.2738913048        8.6054307781
  C         6.7294379648        7.1442876826        9.1821208243
  C        13.2403369831        5.0029445993       12.4262770989
  C         4.3200036659        4.8823555210       12.0110285925
  C        14.2397130138        4.8833973572        9.8630332309
  C         6.0146637189        6.4007226835       10.2873500965
  C        14.1719849730        3.7131428299       12.0157224439
  C         5.8987815687        5.0929501359       12.2627908974
  O        11.0771046469        8.3123891157        6.6857593408
  C         8.8343247334        7.9046561807        7.7860614370
  O         6.5999202797        5.1510287780       10.8600024951
  O        15.0754741885        4.0791505254       10.7671975022
  C        10.3479076961        7.7541253125        7.7100068205
  C         8.2243784002        7.2219026722        8.9398772561
  C        10.9700805078        6.8168001669        8.6916637174
  S         9.5498788240        6.2253746467        9.8569550556
  H         8.0071905500        9.4679233898        5.0942938486
  H         9.8934109925        7.9307310210        4.7976077404
  H        13.5083056904        2.7739602224       11.7502195628
  H         6.3734783368        4.1437253621       12.8088362063
  H        12.6455375509        4.7988309933       13.3937067399
  H         4.3075289065        3.9428175555       11.2786159695
  H        15.9293996685        4.8824043758        8.2716910445
  H        -0.7512296270        9.9528359681       10.2103592579
  O         6.9652482794        8.5355307014       12.0602546483
  O         8.4304035130        8.6315706918       12.0737470495
  H        13.0333777334       11.5295885533       11.6582371174
  H         7.9603319373        4.6972686406       15.9179346666
  H        11.8294534063        9.2328236054       11.8722043073
  H         8.7402753548        7.2170130906       14.3573731830
  H        11.1390816160       12.2548034155        6.8933774346
  H        12.3276153047       11.8517979290        8.9624663782
  H         7.0017096302       16.7585519406       10.3987418626
  H         7.3602681290        4.2489537402       19.2579156025
  H         8.2377551302        1.9910646637       14.2661863919
  H        13.1519341719        1.6652712744        9.1186552558
  H         7.2356526727        6.9261485214       20.4661315336
  H         8.6863299516        5.5735441999        3.4476878194
  H         2.9153735561       -0.6099366307        9.4031231531
  H         1.5926870313        1.7576012499        9.6112363319
  H         0.3172772637        2.6673992387        5.1742558899
  H        -0.8615209801        2.3705044890        6.2699921423
  H         3.9605627038        4.0631265835        4.0782318812
  H         4.3121722910        2.0003125021        7.6924787619
  H         0.5664255097       -1.8481533994        9.7515560753
  H        -0.9904173771       -1.3029923734        7.5581158327
  H         7.7752814736       17.2520617368        3.7765181371
  H         5.2152126202       12.1323745128        8.0881695796
  H         9.7862227659       14.0768175955        9.8983642998
  H         8.8323755993       10.2926040451       10.3464342746
  H         8.3029617644       12.1018797143        7.8357504631
  H         7.8942279472       12.9536273946       13.4840819613
  H         3.3361098406       10.9002959383       12.2427814188
     165
 i =     4500, time =     2250.000, E =     -5831.4467362571
  H         4.9342523933        1.6893880686        8.9298566790
  O         4.7280056462        2.4698106657        8.2418508337
  H         4.6684089736        4.7613007555        7.7650597395
  H         5.3255722329        5.9943220131        6.8969445332
  O         4.4117593140        5.6774359492        7.3044317494
  H        12.1242057735       10.6973514772        9.7712064862
  O        11.9217255005       11.6789547317        9.9589810592
  H         9.0262117128        5.9899345760       13.2717404823
  O         9.0866485223        6.1725799471       14.3144490048
  H         2.0906145843       15.9701673556        6.0839151288
  H         3.2622761740       16.8525806191        5.3650701043
  O         3.1225317659       15.9941734859        5.9806558612
  H         9.0605104197       -6.0673744653       14.9401868734
  H         7.5916323513       -5.4097772984       14.6826664503
  O         8.0746252781       -6.1358699169       15.2259627826
  O        -0.1104844610        2.0459524968        5.9093064101
  H         8.7096828226        2.4555796017        7.7882252759
  H         7.1208559312        2.5540872536        7.8639133959
  O         7.9326533397        2.6582242027        8.4797343987
  H         7.4035822461       13.3580345308        6.9133398167
  O         8.2536634875       12.9649158214        7.3382783090
  H         5.7314302243       11.2994269187       10.0868407793
  H         6.7679771654        9.2138561703       11.3308923030
  O         5.7080683381       10.9362341716       11.1140250801
  H         4.0552533769        4.3248099367        5.5549213145
  O         4.0268785238        3.5257432070        4.8857803457
  H        11.1966758310       13.7074693127        7.7540844935
  O        11.8647152179       12.9442579478        7.4350076007
  H        11.7606315200        7.9971523437       10.8371595954
  O        12.1852742295        8.9311601286       10.9720924109
  H         9.5815135837        4.3861541838       16.3752181097
  O         8.5603717019        4.3211879900       16.5822819262
  H         8.7527179128        2.4629819263       12.9724243826
  O         7.8096680018        2.1668050578       13.4249514596
  H         9.3203416640       16.5472974693        5.7280196167
  H         9.3629690787       15.6735139778        7.1124301591
  O         9.8744999757       16.4171991498        6.5955936029
  H         8.8477441437        3.3660441039       10.6220009314
  H        10.2982124568        2.5833760548       10.4702223954
  O         9.5957667251        2.8691695488       11.2065499037
  H        14.1134915453        1.0342069568        9.8749433076
  O        13.1123996330        0.7707813427        9.8555310567
  H        10.1692405644       11.0246063477       12.4873126018
  H        11.2030475881       11.0458357601       13.6691175589
  O        10.2178325402       10.6968854923       13.4766244607
  H         4.8684413883       13.4584591318        9.0469929024
  O         5.5209139138       12.6477291340        8.8090603198
  H         4.3862713875       -1.4920481738       13.1786642184
  H         2.9172909844       -0.8482131812       13.3872604023
  O         3.7283220582       -0.8146427222       12.7398993637
  H        11.1739909572       15.1100378684        9.5633248062
  O        10.3367493364       14.6560080809        9.1545935090
  H         7.6734568561        8.4500061565       20.2884839121
  O         7.5583517372        7.6548813068       20.9303856168
  H        10.8377258219        2.4766610397        8.1283096230
  H        11.6122887185        4.0079499116        8.4901670016
  O        11.4398387355        3.0429176918        8.7836569769
  H        13.8213001728       11.1315081914       12.6003443496
  O        13.0106972220       11.7540638399       12.8014362137
  H         8.8371032932       11.8017838667       13.9272446562
  H         6.5555324732       11.5246769679       11.3377652019
  O         7.8002189211       11.9129177645       13.7566013481
  H         1.5157552922        2.0280917020        7.9612749899
  O         0.9282130802        2.0122386328        8.8171809229
  H         2.2929766872       10.0044424426       12.9031972018
  O         2.5281076414       10.9309984042       12.5256354766
  H         8.5104584641        6.9685335216        2.5474807079
  O         8.6392155168        6.4747231569        3.4649388767
  H         1.5709557562       -2.7453207395       10.6014483747
  O         1.5776130933       -1.7906325492       10.1339796833
  H         0.0640794682        0.0526891017        7.7838754491
  O         0.0880943402       -0.9538912749        7.4848279792
  H         4.3625329275       -0.0934621785       10.5541796677
  O         4.1010719690       -0.1549348928        9.5433119259
  H         6.3965703022       16.9156686458       11.8714103041
  O         6.0894140108       17.0461562489       10.8635641359
  H         6.5577769080       17.6767745049        4.9551090017
  O         7.5633461795       17.3232364351        4.8611433723
  H         9.8329384786       11.3394777839        9.7327258959
  O         8.8744510015       11.0063514004        9.9455987003
  H         8.9479486295        4.9181173278       19.5996021665
  O         8.0241552938        4.5986687251       19.9795710134
  H         2.3916122010       12.6458293540        7.7398882319
  H         3.9165905745       11.3742293172        6.2120454214
  C         1.8601933241       11.8671780219        7.0474462777
  C         2.9743671524       10.8359199588        6.6306877903
  O         0.7000336853       11.2793788326        7.9251057208
  O         3.6254048045       10.2212471004        7.9193169308
  C         1.1370912678       10.2561347149        8.8295469963
  C         2.5578051682        9.7211542928        8.7448012318
  C         0.2334268895        9.6040781996        9.7387485347
  C         2.8055913763        8.5512534487        9.6037552169
  S         1.1421350049        8.1432708340       10.5611857193
  H         1.4771245295       12.3918146697        6.0793759180
  H         2.6225183201        9.9224759722        5.9593911477
  H         9.3423298555       10.5023809327        6.5313587704
  H        10.8210788394        9.3610938341        4.6617469743
  H         5.9728029046        6.0822993589       12.9708743692
  H        14.8510612039        3.3147597222       12.7075544678
  H        13.8180849028        5.8656622861       12.7784596491
  H         3.7698601450        4.7318823354       13.0709642165
  C         9.0083327653        9.6698161307        5.8239235834
  C        10.1373190442        8.7082927258        5.3620645044
  C         4.2135788864        7.9965885607        9.7821287623
  C        12.4320808375        6.2641325633        8.9331145389
  S         5.5826440399        8.5509936167        8.5981445127
  S        13.6811002753        6.3123152382        7.5514693870
  C         4.6414182823        6.7066490453       10.5377295837
  C        13.0159889902        5.5272325228       10.0821082084
  O         8.0388396886        8.7330851186        6.8971307724
  O         3.7140077083        5.8894830819       11.2526125852
  O        12.2255172876        5.2491560546       11.3061188947
  C        14.9538750813        5.3358067458        8.4690155497
  C         6.7058107300        7.1243261948        9.3167199439
  C        13.2057091460        4.9015803712       12.4329643935
  C         4.4140889282        4.6761711341       12.1053751523
  C        14.3719438638        4.9259214024        9.8154471049
  C         5.9697894061        6.2041283743       10.2090211291
  C        14.0920165489        3.6734216649       11.9190536120
  C         5.9677998307        5.0536379113       12.4211186434
  O        11.0970037524        8.3102194452        6.5963829899
  C         8.7799803062        7.9822974157        7.8361895699
  O         6.6461988683        5.2597523333       10.9946439015
  O        14.9697670123        4.0101490342       10.7107848292
  C        10.3139379366        7.6586057753        7.6098394950
  C         8.1566248540        7.0885329045        8.8721172796
  C        10.8894761071        6.8077756403        8.7208179152
  S         9.5590725019        6.1551104136        9.8420865352
  H         8.2412412125        9.8825218970        5.0023393917
  H         9.6206814355        7.8074548632        4.8127714571
  H        13.3801426026        2.7796990617       11.6604482028
  H         6.5429680289        4.1586180202       12.9657370326
  H        12.6220027654        4.4830909983       13.3419501793
  H         4.2682175450        3.6584094599       11.5230275785
  H        16.0462205786        5.3320120298        8.0588284606
  H        -0.9620270577        9.6707803508        9.8956237353
  O         6.9626214488        8.5210211858       12.1189398108
  O         8.4450022448        8.6815335207       12.2176124760
  H        12.7050283121       12.0348958668       11.8090134934
  H         8.2050044499        4.9506907747       15.8365748394
  H        11.7841714907        9.4602423597       11.7795447233
  H         8.5350347102        7.0858792307       14.4179278011
  H        11.6654672365       12.6830331717        6.4692977467
  H        11.9782411711       12.2602107938        9.0905125811
  H         6.9644252096       16.8974613968       10.3061385706
  H         7.5567131736        4.4021512562       19.0529087820
  H         8.0443906957        1.9598859821       14.4603933341
  H        12.6637206471        1.7029576439        9.6798038568
  H         7.7547764636        6.7904957103       20.3893353456
  H         8.5664632518        5.4772577874        3.1821187988
  H         3.1919306289       -0.6651066118        9.5694798298
  H         1.5335951546        1.5310318424        9.5200300498
  H         0.1105449991        2.4732930371        4.9863248215
  H        -0.5631854365        2.8108529811        6.4687676575
  H         3.7632534651        4.0480100073        4.0025063334
  H         4.0001029346        2.0215191692        7.5953876722
  H         1.0004669065       -1.9586361617        9.2781628779
  H        -0.8807430918       -1.1792057306        7.1991803379
  H         7.7637521559       17.6591500077        3.8931191403
  H         5.1545814428       12.0092850535        8.0864915137
  H         9.7825845317       14.3475564661        9.9635211400
  H         9.0880287492       10.0603321072       10.3082113996
  H         7.9250824037       12.9326064045        8.3112224894
  H         7.7204014494       12.9385104661       13.6862742904
  H         3.5504356100       10.9825161106       12.3606944565
     165
 i =     4550, time =     2275.000, E =     -5831.4749411196
  H         4.5222850233        2.0134070335        8.9509781832
  O         4.7671453059        2.3725226880        7.9937917227
  H         4.9611347526        4.6942940523        7.7425508897
  H         5.3025993690        6.1772491708        7.2899003040
  O         4.5184967490        5.5004933842        7.2421406231
  H        11.9066384345       10.8257640921       10.1232117322
  O        11.7793705456       11.8479071334       10.0297744798
  H         9.4784814350        6.2315287595       13.3775412663
  O         9.1152449870        6.1652900766       14.3321648517
  H         2.3469788397       15.3605570703        5.9316384037
  H         3.1408663376       16.7911570607        5.6400986173
  O         3.1806745731       15.9209163619        6.1795309151
  H         8.7588862118       -5.7362027032       14.6076200378
  H         7.2823012541       -5.3694686210       15.2126572218
  O         7.9737282609       -6.1292718058       15.1953752073
  O        -0.3180087956        1.9853779855        5.8098082526
  H         8.5833651879        2.4607577024        7.9055484733
  H         6.9160081173        2.7233131284        7.9697687870
  O         7.8216732548        2.7227022490        8.5791446063
  H         7.4330059834       13.0582029910        6.6090028679
  O         8.1471862063       13.0230396996        7.3922043676
  H         5.8211984485       11.5588889276       10.2435793922
  H         6.6094897270        9.4360876160       11.7429490736
  O         5.8031735376       10.9805661984       11.1307459495
  H         4.2514356418        4.4155935352        5.5195072581
  O         4.1777946779        3.6210316971        4.8540401377
  H        10.9537061365       13.5658746380        7.4809894935
  O        11.8947950742       13.1152953172        7.3864059942
  H        11.2789606001        8.1066908447       10.8912145124
  O        11.9174349845        8.9102593507       10.9525439753
  H         9.5962900136        4.1668172012       16.6602019757
  O         8.5847054072        4.3698872954       16.5243049336
  H         8.6776503257        2.0118735906       13.0311858741
  O         7.7325497973        2.1008279770       13.5188230406
  H         8.9776770952       16.5174829425        6.0365389534
  H         9.6099642191       15.4733102822        7.2230229349
  O         9.8131914146       16.3431123003        6.6421025718
  H         8.7320062732        2.9935879250       10.4890968690
  H        10.3182842285        3.1223470206       10.6514006041
  O         9.4819778608        2.7849207993       11.1718203363
  H        13.9782927195        0.5832688943        9.7120139364
  O        13.0391351986        0.8664310323       10.0495043256
  H         9.9271914682       10.7833652379       12.5131506822
  H        11.1847083366       11.2951053476       13.4407936137
  O        10.2517018879       10.7987946991       13.5058535501
  H         5.2745350575       13.5381165122        8.9981897111
  O         5.6045561575       12.6098316956        8.5698756773
  H         4.0206656184       -0.8432758198       13.3551751218
  H         2.5823406298       -0.5930933929       12.6224984963
  O         3.5910573447       -0.7245677080       12.4149572832
  H        11.3304165585       14.5592934755        9.5387181599
  O        10.3945321125       14.6970877277        9.0580034819
  H         7.9977567432        8.2340274028       20.2104521308
  O         7.5590458484        7.5249821321       20.8250468779
  H        11.2854052480        2.5042881037        7.8600497712
  H        11.9803902511        3.9043492823        8.6251054678
  O        11.5705052382        2.9468234990        8.7742075592
  H        13.6909566399       11.1680611394       12.2918933316
  O        13.0480565458       11.7507770584       12.8673413147
  H         8.5205743177       11.6554697858       13.9914569256
  H         6.5558900121       11.5571565098       11.6018581831
  O         7.5536435689       11.9478120936       13.7126163562
  H         1.5732247617        1.6738228019        7.7478714064
  O         1.0696476653        1.9272540579        8.6326759768
  H         2.6631960936       10.0985937706       13.0217435888
  O         2.7607257161       11.0115285988       12.5180483091
  H         8.2883674196        7.0730594976        2.8569856002
  O         8.6312965625        6.3375939052        3.5124018634
  H         1.7940827117       -2.5534052338       10.7725136943
  O         1.6507098909       -1.7677663037       10.0987707380
  H        -0.0417734022        0.2568609955        7.8348835393
  O         0.0745973737       -0.7456463099        7.6299989794
  H         4.7781639774        0.3635290401       10.4320874036
  O         4.0992656760       -0.0356608527        9.7509406181
  H         6.7130456301       16.8024001710       11.6353010723
  O         6.0817799098       17.0380324826       10.8677181038
  H         6.7226323084       16.8628659021        5.0209848836
  O         7.5084300705       17.5268251874        4.9019091548
  H         9.6949930812       11.2431606583       10.0127788082
  O         8.6971235227       10.9994624579       10.2298558191
  H         9.0689881653        4.8752200395       19.9157064100
  O         8.0305640440        4.8079206812       19.9068638308
  H         2.2393766416       12.8284004471        7.4423757952
  H         3.9398723518       11.2489638849        6.0451292906
  C         1.7908150567       11.8816917548        6.8803815056
  C         2.9927048811       10.7767396733        6.5309348059
  O         0.7104100348       11.2348034369        7.8416101717
  O         3.6089035143       10.2409086664        7.8506705027
  C         1.1786789200       10.1875437928        8.7165027832
  C         2.5768972174        9.6686073851        8.7168298922
  C         0.3814515368        9.4517095397        9.6739812637
  C         2.8478801098        8.5186253296        9.6501193369
  S         1.2634927931        8.1483616191       10.6296308476
  H         1.1759082895       12.2237534054        5.9326234132
  H         2.6303449536        9.7959194575        5.9593294265
  H         9.6435143941       10.3215665440        6.6886169523
  H        10.9347488714        9.0086804796        4.5027502015
  H         6.0362713483        6.0097994819       13.0752483873
  H        14.7636909454        3.1166159428       12.7169205222
  H        13.8804572225        5.6660570987       12.8167949923
  H         3.9115418845        4.4610614587       13.1280827552
  C         9.0637614169        9.6324222645        5.9732934726
  C        10.1984920489        8.5603570017        5.3084819093
  C         4.1812486661        7.8479065201        9.7707578056
  C        12.3202165756        6.3405338690        8.9671462599
  S         5.7422220417        8.5764338552        8.7607763288
  S        13.5558961939        6.3905060723        7.5148176197
  C         4.6459955068        6.5643731620       10.4470857624
  C        12.9420971604        5.5777898651       10.0793562901
  O         8.1368531973        8.8176118746        6.8207824022
  O         3.7363538597        5.8455765060       11.3623986579
  O        12.2250096773        5.1851428053       11.2006607694
  C        14.8524017203        5.3977332527        8.4769098007
  C         6.8285658979        7.2067409486        9.3125992510
  C        13.1710543620        4.7758607290       12.4469329816
  C         4.4597972913        4.6367407072       12.1196872176
  C        14.2915171346        4.9569735704        9.8169438101
  C         6.1492195779        6.3428266448       10.3224321852
  C        14.0440609623        3.5202220384       11.9180157888
  C         5.9776673442        5.0554893655       12.4283840146
  O        11.1041190585        8.2373941928        6.5485150312
  C         8.8945189071        7.8015571408        7.7002956135
  O         6.7636478913        5.3143540125       11.1060873489
  O        15.0006399249        4.0639338804       10.6986765968
  C        10.3906002568        7.6854010422        7.6407675412
  C         8.2781150163        7.1298070894        8.8213149889
  C        10.9004595630        6.7363440930        8.6589504202
  S         9.4837221408        6.0971464755        9.8335815868
  H         8.3954606991       10.1293693749        5.1953502835
  H         9.6130986044        7.6138415497        4.9194210862
  H        13.4297357539        2.6403051414       11.4640366000
  H         6.3651953171        4.0624860627       12.9152015988
  H        12.3594442480        4.5710178980       13.2441562156
  H         4.3891508503        3.6641825866       11.4489205733
  H        15.7884049548        4.9289129923        7.9538339908
  H        -0.8042135661        9.4479375887        9.8714194461
  O         6.9988110337        8.5101259233       12.1743018139
  O         8.3862805360        8.7050275634       12.2400150391
  H        12.8304417340       12.4606435777       12.1489871924
  H         8.6898109874        5.0664121410       15.7133696180
  H        11.8712497005        9.3761159821       11.8701310369
  H         8.4590443834        6.9578036113       14.3973756703
  H        12.1230712306       12.8359893180        6.4081459006
  H        12.0031000514       12.1616644764        9.0605234297
  H         6.7043848852       17.4192034488       10.1098047057
  H         7.8594780913        4.4169325804       18.9540219006
  H         8.0378766487        2.6293854248       14.3659194266
  H        12.6698006313        1.5953780200        9.3881910088
  H         7.4491697856        6.6622240652       20.2571292592
  H         8.4050693154        5.5247899375        2.9125062735
  H         3.3589804924       -0.5541238090       10.2378107557
  H         1.8833234047        1.9894975104        9.2904979093
  H        -0.5855001870        2.4287002315        4.9162477596
  H        -0.0462417865        2.7551266166        6.4348663441
  H         3.6826787588        4.0672573488        4.0539014849
  H         4.4736471693        1.5579832729        7.3921061842
  H         0.7834865619       -2.0548683911        9.5938098929
  H        -0.8686534499       -1.1717980302        7.5441459668
  H         7.3824654458       17.9320676820        3.9575833792
  H         4.7116097038       12.1124307079        8.3713780695
  H         9.6374306766       14.4904151243        9.7442768826
  H         8.7329845369       10.0001695933       10.5410253272
  H         7.4730553316       12.8304944379        8.1854427858
  H         7.4660153312       12.7516776810       14.3938212822
  H         3.6659671959       10.9659175473       11.9922932802
     165
 i =     4600, time =     2300.000, E =     -5831.4749117496
  H         4.6024465033        2.3005715714        8.7764174163
  O         4.8894003125        2.3646005060        7.8031055973
  H         4.8534816959        4.5189380372        7.8066696490
  H         5.0717375089        6.0896400549        7.5673081014
  O         4.6283135378        5.2600548977        7.1321615497
  H        11.7724946817       10.9217106880       10.3298128370
  O        11.6344458473       11.9611819473       10.1144663700
  H         9.2266143401        6.1004455567       13.2936337746
  O         9.1245402355        6.2221046940       14.3128959183
  H         2.7250474584       15.0773344174        5.7417904758
  H         3.2154577731       16.6819655308        5.7164535457
  O         3.1334317547       15.8386094065        6.3089635338
  H         8.3983863882       -5.2329183147       14.8449185563
  H         6.9113592380       -5.7948958192       15.1985560368
  O         7.9331682239       -6.0956302379       15.2059750880
  O        -0.4779837641        1.9457300186        5.7408794193
  H         8.3530529390        2.2023564315        8.1812791965
  H         6.7941955175        2.6969810906        8.0320839671
  O         7.6689866915        2.8590168418        8.6455793157
  H         7.7033076431       12.9970853282        6.4467148590
  O         8.1237534675       13.1102871548        7.3685755738
  H         6.5336464608       11.3565102043       10.5483688715
  H         6.5540355772        9.4072397903       11.7383572197
  O         5.9113041044       11.0472325437       11.2912144249
  H         4.5147219612        4.3367588085        5.6080775431
  O         4.2999748748        3.6689394965        4.8188612256
  H        11.0679761973       13.4656040541        7.6440720920
  O        12.0024141119       13.2356668052        7.2401841792
  H        10.8233273461        8.5036858362       10.6237664245
  O        11.6716233319        8.9396022577       11.0304708667
  H         9.4014431419        3.7502886245       16.8124910078
  O         8.6168701279        4.3529859421       16.5003427570
  H         8.4015009149        2.3064197325       12.9513907365
  O         7.7210919130        2.0328795731       13.6511226266
  H         9.2361711149       16.2904018143        5.8180139939
  H         9.7595198315       15.3622805079        7.1084971991
  O         9.7456601060       16.3251018341        6.7355600086
  H         8.7944722262        2.7552918785       10.3335798969
  H        10.3309409343        2.7048034010       10.7791566587
  O         9.3852824713        2.7357473338       11.1668533730
  H        13.6924437870        0.2023454244        9.8597553393
  O        12.9997581940        0.8912102944       10.2340647058
  H         9.7686479487       10.7177938844       12.5357076420
  H        11.2625214374       11.1642126388       13.2588675703
  O        10.2796876680       10.8501205775       13.4519404163
  H         5.1784315449       13.4775969404        8.9059483893
  O         5.5266760950       12.5890924938        8.4086328244
  H         3.4233935793       -0.6892984902       13.2585505463
  H         2.4648495734       -0.9745239953       11.9739530319
  O         3.4110075390       -0.6059203448       12.2328263157
  H        11.1714285195       15.1249900973        9.6534027391
  O        10.4270905722       14.7447787011        8.9975252389
  H         8.2244515329        7.8460728579       20.0814039442
  O         7.5341015506        7.4713646831       20.7567898659
  H        11.0012587137        2.4978133695        7.9814141146
  H        12.4262358462        3.3601926341        8.1412074140
  O        11.6881006248        2.8585042441        8.6821055646
  H        13.7593413061       11.1483035740       12.4505414130
  O        13.0837174042       11.7902442767       12.9061886624
  H         8.2494623290       12.2531392475       13.6100509951
  H         6.1436424145       11.7875373036       11.9937297471
  O         7.2542989321       11.9618367510       13.7298058331
  H         2.1518233578        1.3775525409        8.0734268154
  O         1.2715411685        1.8876526007        8.3375037472
  H         2.8291632457       10.1261461101       12.4712193874
  O         3.0247006188       11.1357843657       12.4688868875
  H         8.0036394357        6.7783529858        2.8037638904
  O         8.5789919163        6.2210419050        3.4879232131
  H         1.5662368269       -2.6289623075       10.6910205593
  O         1.7750716539       -1.7660050479       10.1770771312
  H         0.1569584974        0.4223175467        7.8034278952
  O        -0.0203600548       -0.6030948854        7.8088195867
  H         4.8135978457        0.6437983450       10.4842887289
  O         4.1920579340        0.1347204441        9.8055157990
  H         6.5221072522       17.0416411378       11.8136240725
  O         6.0312145112       16.9869646866       10.8920096231
  H         6.6441491757       16.9659863520        5.0343032892
  O         7.4218122428       17.6435856485        4.9715337951
  H         9.5477771755       11.3103967576       10.2092674580
  O         8.5662484868       11.0405668329       10.4964226283
  H         9.0015186404        4.8165823805       20.1621409765
  O         8.0630893183        4.9574526720       19.7673720744
  H         2.1879945527       12.8100800334        7.2721847898
  H         3.6562633077       11.2412393185        5.7485987966
  C         1.7926431143       11.7685647829        6.8435895396
  C         2.8778980641       10.7440696914        6.4428828729
  O         0.6992389972       11.1021256021        7.7405267264
  O         3.6170591568       10.2743484036        7.7909419937
  C         1.1964530037       10.0444524494        8.6371383347
  C         2.6527339956        9.6255278575        8.6954839374
  C         0.3682379907        9.3377086624        9.5812781584
  C         3.0395206432        8.5215974822        9.6236125607
  S         1.4660723172        8.1549078697       10.6337041849
  H         1.1195804499       11.9645585436        5.8785357984
  H         2.3974095300        9.7402966226        6.0119045184
  H         9.7051704035       10.4003734989        6.6714250537
  H        10.8827428071        9.0894126684        4.5313392207
  H         6.1221485176        5.9695605454       13.1028524363
  H        14.7437491473        3.2289167575       12.6398667537
  H        13.7545664673        5.5351863627       12.7312846756
  H         3.8184341436        4.3474144022       12.8630415998
  C         9.1969090309        9.5611475817        6.0363832300
  C        10.3101318479        8.5578440688        5.4187006684
  C         4.2781522573        7.7556844247        9.6661616420
  C        12.2682226299        6.2943469138        8.8795500257
  S         5.7283933831        8.5648897628        8.8945948795
  S        13.5433108710        6.4652655861        7.4947507044
  C         4.6861869755        6.6684537246       10.5610251192
  C        12.7848543873        5.4701771746       10.0432293121
  O         8.1944280092        8.7290684396        6.9108773966
  O         3.8144802582        5.9268133228       11.3335369058
  O        12.0638938838        5.2316322536       11.2868770061
  C        14.6720689570        5.3462604523        8.4004921967
  C         6.8819092640        7.1573784846        9.4460551142
  C        13.0769280757        4.6222204373       12.3237014846
  C         4.5127702171        4.6954129753       12.0095786141
  C        14.2118343336        4.9914059002        9.8162289385
  C         6.2038735247        6.3850291347       10.4643306993
  C        14.0833295018        3.5441448613       11.7521617921
  C         6.0863208925        5.0144199710       12.4576030152
  O        11.2977752721        8.0450110787        6.5410149617
  C         8.9189954723        7.7899135610        7.7876249126
  O         6.9130272272        5.3680620421       11.1574480852
  O        14.9833915625        4.1884795950       10.7077092368
  C        10.3767208929        7.4997715854        7.6045772618
  C         8.2796153078        7.1454811510        8.8932306992
  C        10.8936838393        6.7502217656        8.7245328191
  S         9.4948275102        6.0949285424        9.7525727392
  H         8.5550989886        9.8548229169        5.1373772337
  H         9.7540879122        7.6026246255        4.9727255569
  H        13.5907146083        2.5825238908       11.3188813815
  H         6.5120087517        4.0347987771       12.9437058736
  H        12.4010278388        4.3010285054       13.1985268852
  H         4.5136664892        3.8784876470       11.1504226868
  H        15.7923201735        5.2413047513        8.0770289666
  H        -0.7203150461        9.6763298490        9.9384298271
  O         6.9193015644        8.5356667689       12.2452629016
  O         8.3838567861        8.6763991601       12.1921902581
  H        12.8575891615       12.3587645841       12.0611103996
  H         9.1317711250        4.9938413138       15.8084455516
  H        11.5362237410        9.0484032328       12.0516138523
  H         8.8192507045        7.1900246914       14.4675950990
  H        11.9477135861       12.8840320878        6.2813721145
  H        11.7795179419       12.0788321087        9.0867681981
  H         6.7639809383       16.8096355283       10.1678981721
  H         8.1877935095        4.9406312391       18.7368164403
  H         7.6418979831        2.8948052855       14.1794557714
  H        12.6717887839        1.5284887855        9.4462616826
  H         7.4993957313        6.4601201309       20.4105193001
  H         8.4809496798        5.2634988173        3.0994076727
  H         3.5347152752       -0.4758156378       10.3306672268
  H         1.4140274110        2.1789284647        9.3102495668
  H        -1.3274016046        2.3844564770        5.3467113175
  H        -0.0243796965        2.6690888995        6.3432392788
  H         3.8065444035        4.2527397249        4.1561678857
  H         4.5187323024        1.4849789931        7.4295186541
  H         0.9035515763       -1.5027927208        9.6592876596
  H        -1.0306989914       -0.8123700088        7.6060063305
  H         7.0588070003       18.4648974797        4.4479518816
  H         4.7759719492       11.8918966576        8.6084293534
  H         9.5853339910       14.5127657797        9.5445186726
  H         8.5907020366       10.0939777317       10.9870874549
  H         7.8082960467       12.2543446874        7.8965638135
  H         7.0829383447       12.4619114538       14.6052024953
  H         3.9707034850       11.2023695795       12.0068728559
     165
 i =     4650, time =     2325.000, E =     -5831.4716731575
  H         4.7967884049        1.8600574109        8.6605348416
  O         5.0493083425        2.4038847336        7.7746362408
  H         4.8043698770        4.1878574292        7.5974519145
  H         5.4493299716        5.6652250704        7.4975054141
  O         4.6734303847        5.0977409972        7.0871706953
  H        11.8151319961       10.9561881471       10.3221000896
  O        11.4765863303       11.9658780580       10.2103063044
  H         8.8223549671        6.2188574473       13.2780779306
  O         9.1510187521        6.3114298454       14.2684839425
  H         3.0464455085       14.9564318898        5.6944175809
  H         3.1018385793       16.6598310353        5.7202237602
  O         3.0858460937       15.7711740183        6.3214315179
  H         8.0931105124       -5.1450052942       14.7611085231
  H         7.1816256275       -6.3726293847       14.6793363938
  O         7.9232141407       -6.0370759962       15.2888187425
  O        -0.6523319387        1.9187710247        5.6975124990
  H         8.1945271471        2.6899335037        7.8038549319
  H         6.6688599785        2.7584365002        8.3229296437
  O         7.6221319429        2.9117165810        8.6493459513
  H         7.4944060662       13.4329026364        6.6457104332
  O         8.2702208327       13.1481071001        7.2883868604
  H         6.6876644115       11.3770377574       10.8196509836
  H         6.5237759357        9.6030777979       11.8828673962
  O         5.9329580520       11.0878606939       11.5063697919
  H         4.5870560604        4.3169934442        5.5305332178
  O         4.4134577606        3.6269118737        4.7512671431
  H        11.6677748369       14.0594997745        7.6051736438
  O        12.1414291797       13.2818481322        7.0868159906
  H        10.8231764814        8.5404268714       10.4525638523
  O        11.4255499899        9.0259616119       11.1486812945
  H         9.2670986570        3.4829456554       16.3181425839
  O         8.6549839245        4.3068886760       16.5424851439
  H         8.5087096870        2.3842709055       13.1980113366
  O         7.7142396004        2.0308254291       13.7212813393
  H         9.2874110755       16.5539077783        5.8955009160
  H         9.4597658024       15.3987856437        7.0111334244
  O         9.6800513661       16.3997464748        6.8298184659
  H         8.9164094650        3.2685682262       10.3868957737
  H        10.2490557251        2.4823467316       10.8204397734
  O         9.2822874767        2.6702885556       11.1814486482
  H        13.4952083101        0.0772871806        9.8668223832
  O        12.9308575968        0.7977735634       10.3593604214
  H         9.8413386917       11.3173976844       12.5922062863
  H        11.2649814229       11.1627578673       13.5135824828
  O        10.2721341789       10.8451737357       13.3999250400
  H         5.1756262094       13.5272839685        8.6725891083
  O         5.3836398273       12.5569420611        8.2925702683
  H         3.1743073299       -0.8576579937       13.2984903177
  H         2.7107689032       -1.3210313294       11.8393522586
  O         3.1368293567       -0.5017063351       12.3194460010
  H        11.0916289396       15.0433610758        9.7500673372
  O        10.4036902628       14.8025731016        9.0121010413
  H         8.2442475825        8.1018300680       20.3948488975
  O         7.4882944585        7.4925531411       20.7743933029
  H        11.1015423739        2.1541347918        7.9846178596
  H        12.4111141501        3.0628174230        7.7474315136
  O        11.7786122704        2.7777151961        8.5140900424
  H        13.8706612043       11.1657452474       12.9286678321
  O        13.0932455992       11.8587558163       12.9023573423
  H         7.6875142451       12.6864453601       13.4481383129
  H         6.2021489452       11.5720477128       12.4171856324
  O         7.0210725456       11.9617682129       13.7899306562
  H         2.3574167185        1.6943179092        8.5848058692
  O         1.4835618386        1.9388558651        8.0834615646
  H         2.8150341149       10.4296796526       11.8924409561
  O         3.2576375204       11.2521583155       12.3701599295
  H         8.3781357374        6.3998372580        2.4346196198
  O         8.4799550891        6.1228478188        3.4502332460
  H         1.5554817260       -2.8177604250       10.1612016192
  O         1.8446502526       -1.8075643597       10.2397677604
  H         0.5645696718        0.1369757677        7.7666581643
  O        -0.2131938890       -0.5089997968        8.0663897029
  H         4.8731686427        0.5697292543       10.4559733992
  O         4.3527138086        0.3229282900        9.5644586365
  H         6.1887230543       16.7212184627       11.9980072037
  O         5.9980558475       16.9160504349       10.9829685326
  H         6.3498505268       17.3404480287        4.9622756748
  O         7.2989078528       17.7506402483        5.0275465698
  H         9.4215962073       11.4984441378       10.2571714769
  O         8.5400247484       11.1323395291       10.6884646068
  H         9.0495801638        4.6840888135       19.9431416823
  O         8.1289978172        4.9695726973       19.5492593235
  H         2.1944985715       12.4370402474        7.5894610225
  H         3.6322654223       11.2292344499        5.7453278029
  C         1.6784793140       11.6460545537        6.8304442072
  C         2.8980901908       10.6285420912        6.3918435538
  O         0.5749107906       10.9059326603        7.7121408968
  O         3.6546824614       10.2197558493        7.6773540883
  C         1.2488862145        9.9799162507        8.6195931366
  C         2.6770594926        9.6458968379        8.5575710066
  C         0.5192004740        9.2436908874        9.6591685604
  C         3.0361404989        8.6017768708        9.5443239890
  S         1.5842421590        8.1452703155       10.6026296735
  H         1.0192264398       12.2646189848        6.0599124068
  H         2.4893526130        9.6260843573        5.8818363350
  H         9.8356567636       10.2539126978        6.7422322835
  H        11.2285808691        9.2889128995        4.9326839779
  H         5.9809227795        5.8235336630       13.2576075848
  H        14.8115153927        3.1524208486       12.4425210274
  H        13.2644100433        5.5418177403       12.9952663795
  H         3.9481437975        4.3115122887       12.7978430635
  C         9.2714783214        9.5087197675        5.9998072198
  C        10.4518048644        8.5308334711        5.4349601822
  C         4.3240638087        7.9298791705        9.8314243561
  C        12.2386303124        6.1833937290        8.8742900621
  S         5.8026285514        8.5996792344        8.8157460909
  S        13.5483624741        6.4631371338        7.5466284337
  C         4.7771309581        6.7548472357       10.6457247212
  C        12.8104057249        5.4188972617       10.0198828999
  O         8.1932373633        8.7297226652        6.9342579225
  O         3.8925898516        5.9918730127       11.4348760179
  O        12.0219783613        5.1947371325       11.2182039818
  C        14.7209677684        5.3557598134        8.3841345669
  C         6.9306537272        7.3165236789        9.4961722346
  C        12.9395047428        4.5935351019       12.3392330451
  C         4.6044215114        4.6760764789       11.9161790529
  C        14.1834673666        4.8992342238        9.6866477276
  C         6.2705310807        6.3486752118       10.4087823959
  C        14.0761676898        3.6202877871       11.6916814180
  C         6.0412667412        4.9616529683       12.4748203073
  O        11.2182825848        7.8847378460        6.5815525175
  C         8.9312260316        7.8791726004        7.8182328028
  O         6.9578319523        5.4199159454       11.2893564545
  O        15.0085967125        4.3573043861       10.6361703816
  C        10.3062687734        7.5107577889        7.6648284918
  C         8.2890135499        7.1418557147        8.9028234474
  C        10.8652610436        6.6049778727        8.6730008001
  S         9.5813294113        5.9984614773        9.8371903069
  H         8.6244567567        9.9738004488        5.1697591448
  H        10.2276665458        7.7018743967        4.6398137276
  H        13.4750581272        2.7453793869       11.2237733825
  H         6.5844945544        3.9834448555       12.8531070887
  H        12.2238928730        3.9778606328       13.0079622424
  H         4.5895896022        3.8908262096       11.0266571450
  H        15.7988961124        5.0080469204        8.0837933977
  H        -0.6466770189        9.0488561173        9.6239300998
  O         6.8469987783        8.6185949804       12.3711851644
  O         8.3229571934        8.5802994824       12.0598718280
  H        13.0151887818       11.9997599482       11.8551643250
  H         8.9371936442        4.9002129147       15.7153746151
  H        10.9074812721        9.0694526838       12.0785830302
  H         8.9242937130        7.3029853898       14.5760132122
  H        11.4224915502       12.9372700967        6.4246881711
  H        11.9736390901       12.3654276623        9.3536624345
  H         6.9603025874       17.0235343109       10.5762061469
  H         8.2874068505        5.0307974236       18.5118991545
  H         7.8946415772        2.3229082955       14.7161206804
  H        12.7033207784        1.5700591725        9.6559131071
  H         7.5448970281        6.6813762039       20.0737524792
  H         8.6969218843        5.1059284565        3.4172647342
  H         3.5953844235       -0.3414811097        9.7499478498
  H         0.8043983486        2.1149193933        8.8724039845
  H        -1.5763212307        2.3749741987        5.8767136957
  H         0.0218682147        2.3013105837        6.3944888160
  H         3.8930593607        4.1813999785        3.9840809186
  H         4.8069602322        1.6971455534        7.0601892811
  H         1.3466603107       -1.3314967306        9.4655347124
  H        -0.7198843144       -0.7637843650        7.2037738639
  H         7.3226153244       18.6346641677        5.5582740987
  H         4.7562796457       11.9617074173        8.8699977226
  H         9.6151974292       14.3296019039        9.4797287461
  H         8.6754783315       10.1249058776       11.0365657171
  H         7.6872503730       12.8964678510        8.0931767703
  H         6.5120722052       12.5228244882       14.5199211165
  H         3.9847763214       11.5223755859       11.6928762428
     165
 i =     4700, time =     2350.000, E =     -5831.4523860387
  H         4.7047090305        1.3949162374        8.0400219420
  O         5.1207619060        2.3674934384        7.7976502584
  H         4.6277134136        4.1384864177        7.6595357643
  H         5.7459637820        5.1415889094        7.1479542476
  O         4.7163090719        5.0486909440        7.1189686972
  H        11.2984367311       10.8660689946       10.2325143586
  O        11.3702319794       11.9307749734       10.2838641072
  H         8.8054592131        6.7784396126       13.3359675551
  O         9.1611885289        6.3839246438       14.2226194717
  H         3.6901910375       15.1437162833        5.4873889274
  H         2.5486448454       16.3808783870        5.7083913052
  O         3.1355235818       15.6856379020        6.2002128992
  H         8.4898175611       -5.3489539792       14.7674138992
  H         7.2857639040       -6.3395958450       14.5678660302
  O         7.9146745137       -5.9876501180       15.3426127119
  O        -0.8139076758        1.8675321372        5.6640335189
  H         8.5409119534        2.5025306595        8.4106331805
  H         6.8896522397        2.5577297179        8.2452733458
  O         7.6956711973        3.0420707558        8.6357950083
  H         7.7055828714       13.7465495767        6.6342663015
  O         8.3887591827       13.2281088191        7.2209096176
  H         6.6860837420       11.3676575047       10.8836662072
  H         6.4796955363        9.6050501328       12.1429733069
  O         5.8961829051       11.0837176564       11.5843837714
  H         4.3175901504        4.4452423336        5.1512421430
  O         4.4712684006        3.5090516813        4.6582955509
  H        12.0461233625       14.0614062617        7.6907807305
  O        12.2653930497       13.3247113797        6.9682891837
  H        10.7813137269        8.1949454222       11.1658967367
  O        11.2083602245        9.1524177456       11.2127115026
  H         9.6012013631        3.8748860902       16.2560300890
  O         8.6754404929        4.2325387261       16.5149910459
  H         8.5889469934        2.2681397763       13.1782890202
  O         7.7012710109        2.0262435545       13.7943907511
  H         8.9561201437       16.8931590167        6.0789048310
  H         9.0489294341       15.7644352112        7.3118300370
  O         9.5858152771       16.5254622092        6.8340816663
  H         8.8333313181        3.3082621427       10.5206529641
  H         9.9990837527        2.2221970851       10.7002325909
  O         9.1928008979        2.6219650481       11.2359081890
  H        13.6424365945        0.1683737781        9.9864757185
  O        12.8186040671        0.6506356142       10.3927038368
  H         9.8742160215       11.5775453846       12.7328105890
  H        11.2324460318       11.0047123141       13.6257449952
  O        10.2467129987       10.8441126261       13.3501048582
  H         5.0510094222       13.5120155304        8.6487468256
  O         5.2639420475       12.6128831566        8.1803808108
  H         3.0953144279       -0.7901431966       13.4421207356
  H         2.4946431348       -1.1983218925       12.0048936555
  O         2.9158824154       -0.3814060774       12.5133197500
  H        11.0774792076       14.7597576181        9.9357684105
  O        10.4313078554       14.8621590452        9.1339476887
  H         7.8574277416        8.4728426159       20.6594291946
  O         7.4786905595        7.5266893330       20.8504195075
  H        11.2030093090        2.2483592262        7.5855662724
  H        12.3010820844        3.4047075609        7.7743053951
  O        11.8410122389        2.6417387744        8.3452091217
  H        13.9426927258       11.3807587647       13.1937869535
  O        13.0996572309       11.9408781162       12.9235058708
  H         7.5429004263       12.8134285492       13.9798494852
  H         6.2834381274       11.3735945686       12.5191180194
  O         6.8361256227       12.0445424480       13.9717726221
  H         2.5357109751        2.1306800152        8.3949132312
  O         1.5594228443        2.0471565753        8.0054625995
  H         2.8222300612       10.5151467823       12.0695468299
  O         3.3561622538       11.3949155435       12.2108784127
  H         7.9007935554        6.3392815022        2.5674802418
  O         8.4427775999        6.0485865930        3.4210018848
  H         1.9816442270       -2.9070349650       10.0882547684
  O         1.8494436173       -1.8816595669       10.0963085221
  H         0.3194259233        0.2195831930        7.8266149874
  O        -0.3397613176       -0.4240563240        8.3211475337
  H         4.9666553346        0.8521931875       10.0079360462
  O         4.4203993550        0.3419982980        9.2532956400
  H         6.4420180546       16.5154596470       12.0988140912
  O         6.0470336744       16.8440801060       11.1982219207
  H         6.7655287142       18.5526777936        4.5060405637
  O         7.2222683214       17.8634917603        5.1353400152
  H         9.4738430137       11.4234870991       10.2527980688
  O         8.6274128964       11.2957844937       10.8298543099
  H         9.0808697477        4.6190615837       19.7246155308
  O         8.2245299670        4.9422780928       19.2530456649
  H         1.8683492424       12.4225805133        7.6054407169
  H         3.5678512829       11.3340803347        5.8038019695
  C         1.6013952285       11.5385425829        6.8429143063
  C         2.8200670221       10.6444019876        6.3295116878
  O         0.5547016407       10.7176973121        7.5857300114
  O         3.6247863274       10.0746045634        7.5435170862
  C         1.2285820093        9.9013801293        8.6140682124
  C         2.7170095385        9.5941391022        8.5773511199
  C         0.4518611950        9.2004023489        9.6657765640
  C         3.1445695128        8.6008040356        9.6393983417
  S         1.6421950779        8.0629072812       10.6184699963
  H         1.0086086054       12.0318287688        5.9269572722
  H         2.3527574374        9.8062691423        5.6248234973
  H         9.6451755923       10.4967486130        6.7286943436
  H        11.3933545704        9.0307049897        4.8376745697
  H         6.0282379261        5.7749871773       13.3095726676
  H        14.7519911559        3.3202772448       12.7150721784
  H        13.1831284111        5.5379498970       12.9162568644
  H         3.7898154673        4.1542775324       12.5800721432
  C         9.2830342254        9.5754508107        6.0144905169
  C        10.4586132829        8.5992730382        5.3980571239
  C         4.5621453295        8.1055972210        9.8869410513
  C        12.2584084424        6.1244979087        8.7979952864
  S         5.9122477530        8.6386750623        8.6983644920
  S        13.5521435751        6.4352540441        7.4811300919
  C         4.8382250489        6.8186452241       10.6671266548
  C        12.8775836770        5.3561257678        9.9001924621
  O         8.3044776384        8.7502884741        6.8393508522
  O         3.9410086531        6.1095559101       11.5695904399
  O        12.1082729147        5.0861480056       11.0459036984
  C        14.8126083182        5.3602227774        8.3906758095
  C         6.9118438939        7.2429768756        9.4481324680
  C        12.9098297785        4.5556471667       12.2882188956
  C         4.5596812485        4.6304958830       11.8667380476
  C        14.3391548853        4.9856532162        9.7575605136
  C         6.2874155508        6.5261040975       10.5835889014
  C        14.0780013365        3.5937720378       11.8014407246
  C         6.0186286784        4.9383029945       12.4955513467
  O        11.1957395531        7.8313841363        6.5670507971
  C         8.9593208152        7.8164202899        7.8024022382
  O         6.9363040651        5.5298926073       11.2744437060
  O        15.0661772367        4.3193245565       10.8018820681
  C        10.3239413237        7.4564231084        7.6715531943
  C         8.3907457748        7.1465072135        9.1220189605
  C        10.8686118021        6.4833276167        8.6656859451
  S         9.5375984729        5.9591630168        9.9574941644
  H         8.6090498411        9.9252922588        5.1284651008
  H        10.0160255366        7.7792772999        4.7029087104
  H        13.6252005059        2.5843944892       11.4135685099
  H         6.7283793780        4.0395401955       12.7012961410
  H        12.1230382816        3.9722968174       12.9088232591
  H         4.6980466668        3.9888504782       10.8716859888
  H        15.9348894393        5.3140380771        8.0145053443
  H        -0.6046552040        9.3280450846       10.1573139172
  O         6.8468625535        8.6642627028       12.4703433653
  O         8.1300561141        8.4762211122       11.9265492138
  H        13.0140379893       11.6690601425       11.9254218684
  H         8.6075160161        4.8742732524       15.7049039770
  H        10.6131095246        9.6292512459       11.9774746064
  H         9.2937780245        7.2361948117       14.8577277684
  H        11.3220359698       13.0519501870        6.5844408855
  H        11.5210237560       12.1739868275        9.2716679191
  H         6.9157833598       16.9720770963       10.6170627084
  H         8.1445657289        4.4213219921       18.3439920041
  H         8.0088083702        2.0814318015       14.7807878682
  H        12.5527041202        1.3495753137        9.6588395134
  H         7.7801421118        6.9980047431       19.9985119926
  H         8.3867881484        5.0156154166        3.4420514365
  H         3.4996906808        0.0228684540        9.6388755509
  H         1.0029566520        2.7028349081        8.5929214139
  H        -1.5361921709        2.4564862336        6.0840121566
  H         0.0066684050        1.9983952875        6.2800142738
  H         4.3267458895        3.6176700350        3.6734681136
  H         5.0721605025        2.3777405792        6.7297745016
  H         0.8448580440       -1.6677309111        9.8523711087
  H        -0.7106385858       -1.0738406620        7.5930081190
  H         7.2753439770       18.2683179505        6.0874157568
  H         4.9315893873       11.9383386307        8.8920789599
  H         9.8527043577       14.0111681242        9.0171433841
  H         8.4442288034       10.2740573127       11.0145679442
  H         7.7516329627       12.9783977810        8.0388940379
  H         6.0395600478       12.4387064933       14.5276716394
  H         4.2644454048       11.1438830090       11.7597142021
     165
 i =     4750, time =     2375.000, E =     -5831.4538778970
  H         4.6273171401        1.4622671983        7.8463412634
  O         5.1734738881        2.3539608513        7.6131536652
  H         4.6497090612        4.3211801498        7.8426424690
  H         5.7729101915        5.3322751692        7.2506438286
  O         4.7484398707        5.1242231419        7.1499772287
  H        11.5428140995       10.7882082487       10.2939576836
  O        11.3204530728       11.8062112149       10.1993656176
  H         8.8301923765        7.0476705905       13.4051558559
  O         9.1822064956        6.4382449062       14.1867494051
  H         4.0072772553       15.8464573079        5.4393005852
  H         2.4559812599       16.1357480743        5.7203847264
  O         3.2238843281       15.5190615664        6.0091595353
  H         8.6239257395       -5.1946059239       14.9818903173
  H         7.1912923130       -5.8099846436       14.7318618111
  O         7.9942310815       -5.9407852543       15.3931179362
  O        -0.9222130587        1.8107947643        5.6374199551
  H         8.5318915014        2.6310395944        8.1920703128
  H         6.9264600112        2.6906951396        8.4760216358
  O         7.7968575009        3.2217169396        8.6523585442
  H         8.3187467743       13.6176510665        6.2359962703
  O         8.4445319105       13.3450286829        7.2259787464
  H         6.5159164079       11.2008450553       10.6523004689
  H         6.3480159989        9.4746565645       12.1834896035
  O         6.0335719663       11.0877799333       11.5625731368
  H         4.0779619036        4.2000317207        5.0084695715
  O         4.4746126102        3.3907168390        4.5219510532
  H        12.0854513246       14.3625596916        7.1995315091
  O        12.2994561259       13.3576877166        6.9881993821
  H        10.7565769947        8.2452799381       11.3205789642
  O        11.0031513683        9.2576005997       11.2697323293
  H         9.6979758955        4.4788100523       16.4625499486
  O         8.7334619878        4.1048104255       16.3216819227
  H         8.4733782029        2.1882369491       13.1146819106
  O         7.7061167867        1.9915441344       13.8527721143
  H         8.8459360096       16.7806521284        5.9388367844
  H         9.6080191889       15.6324985850        6.9597500957
  O         9.4612778085       16.6473429161        6.7981577181
  H         8.6322098802        3.2009560763       10.7184183930
  H         9.3967642653        1.7997213297       10.6725419941
  O         9.1623962176        2.5663799060       11.3279599874
  H        13.4935146516       -0.0154632533       10.0220703806
  O        12.7208405959        0.5663768447       10.4391533031
  H         9.5290088296       11.2754833738       12.6900176771
  H        10.9964017871       11.4843168453       13.6567611592
  O        10.2373971338       10.8499155726       13.3535611846
  H         4.7857283809       13.4633361444        8.6351816196
  O         5.2185298428       12.7077165150        8.0778696930
  H         3.0185499969       -0.8031176134       13.5143993867
  H         2.4178800998       -0.9725247401       12.0342436301
  O         2.7080941785       -0.2374726417       12.6995451223
  H        11.3022092696       14.7401846206        9.8295863578
  O        10.4263216632       14.8776971356        9.2386565698
  H         7.5938517417        8.4999059414       20.6291821386
  O         7.4537824860        7.5282063727       20.9439758298
  H        11.0030486162        2.4923664407        7.6306873771
  H        11.7303701144        3.4881368968        8.4948279814
  O        11.9250314726        2.5314149477        8.1518259976
  H        14.0303963179       11.6744072708       13.1536628402
  O        13.0767703338       11.9974243205       12.9775318523
  H         7.3264777200       12.9133692489       14.4694321764
  H         6.1881297736       11.9158746322       12.1487898817
  O         6.6614167025       12.1620726760       14.2312857433
  H         2.4682277887        2.1052714722        7.5470317634
  O         1.5402140424        2.2298739143        8.0057104503
  H         2.9209566209       10.7679104595       12.7237858554
  O         3.2137806209       11.4918495705       12.0492064728
  H         8.0121888194        6.6042064436        2.6604712934
  O         8.3885244239        5.9950880878        3.4228208026
  H         2.1822812266       -2.4461345301       10.7411705825
  O         1.8543352235       -1.9386898798        9.9015563734
  H         0.1390706479        0.3978625701        8.2441266900
  O        -0.3915638926       -0.4264153518        8.5989219536
  H         4.9594325351        0.4407047029        9.9766898462
  O         4.4034221880        0.2005510697        9.1308345026
  H         6.4985181068       16.3156029334       12.2208519336
  O         6.0835402241       16.7388144694       11.3577250593
  H         7.0571740584       18.8695917131        4.8227304292
  O         7.2529065739       17.9807857265        5.3305412025
  H         9.3974280954       11.9475339206       10.4842537725
  O         8.6107349019       11.4507976254       10.9648923632
  H         9.1566848079        4.5655241078       19.4824378997
  O         8.2829113582        4.9324227566       19.0622753984
  H         1.6895767853       12.4578587322        7.5595719444
  H         3.6566714165       11.3375804378        5.8978415227
  C         1.5487584444       11.5519237626        6.8083510844
  C         2.7862201108       10.6925041033        6.2719504357
  O         0.5330056965       10.5002459249        7.5422103107
  O         3.4909757286        9.9139395166        7.5208799554
  C         1.2159503483        9.7515993208        8.5545395872
  C         2.6363017464        9.5031622105        8.5128439442
  C         0.5744050897        9.1526926730        9.7181639194
  C         3.1163413904        8.7136678351        9.6822888669
  S         1.6548647077        8.0173797974       10.6856308327
  H         0.8702464996       11.8871340482        5.8842689031
  H         2.3761539261        9.8937105563        5.4930740089
  H         9.7613157212       10.3577646901        6.8818061037
  H        11.1984789028        9.0414718210        4.7717371900
  H         6.0791429587        5.6939084760       13.3034007005
  H        14.7097194275        3.3351492755       12.9020445271
  H        13.4167746525        5.5484736026       12.6206264921
  H         3.8462956115        4.3669744294       12.5651509928
  C         9.3567932766        9.5520113332        6.0681751939
  C        10.3379352915        8.5909820006        5.4205739491
  C         4.4480106954        8.0620811527        9.7662613298
  C        12.3680358374        5.9938251197        8.7433307201
  S         5.9396215369        8.5896595041        8.7037358263
  S        13.6387514683        6.3430980909        7.3654373490
  C         4.9029996296        7.0854581443       10.7969214691
  C        12.9442910798        5.3243688959        9.9067295598
  O         8.2810161019        8.6331404221        6.9853570817
  O         3.9761765284        6.2828825871       11.5327605532
  O        12.0958465681        4.9017183191       10.9611491789
  C        15.0148105760        5.4735055183        8.5236834239
  C         6.9758991467        7.2972068748        9.4816891619
  C        12.9144088600        4.5265580884       12.2358481751
  C         4.5766173119        4.8416093036       11.8086537377
  C        14.4432204601        4.9942606150        9.8260096142
  C         6.2714433071        6.5419101021       10.5484096673
  C        14.1463952411        3.5444251680       11.8898371131
  C         6.0309108965        4.9098885711       12.4249055959
  O        11.2555282826        7.8655817426        6.5352976436
  C         9.0849075161        7.8190046884        7.7904967620
  O         6.9751486183        5.5443019055       11.3702025100
  O        15.1618512039        4.2856552582       10.8912437089
  C        10.3972766347        7.2538782701        7.5873675898
  C         8.3909909900        7.1838772226        8.9930651489
  C        10.9767747021        6.4277748418        8.7168547306
  S         9.5398980031        6.0633732590        9.9553993136
  H         8.6514586869       10.0303667507        5.2661471029
  H         9.8786698412        7.7449523190        4.7860871570
  H        13.8717641303        2.4906952725       11.4190834348
  H         6.5512020871        3.8792578176       12.6853100547
  H        12.1238087668        4.2125964840       13.0191360507
  H         4.5810760835        4.2445481467       10.7685870228
  H        16.0784812837        5.5687161939        8.0312605781
  H        -0.5740664551        9.0406242686        9.8685098016
  O         6.7698046212        8.6208570634       12.6135044931
  O         8.0353569479        8.4331153284       11.7817996566
  H        13.0030171382       11.9341920631       11.9456201532
  H         8.2501214836        4.9108725173       15.8449289000
  H        10.8570722434        9.5786713213       12.3159836335
  H         9.0122113498        7.0897523000       14.9649169330
  H        11.7324477872       13.2084300493        6.1502226255
  H        11.9480706434       12.1601083734        9.4796451938
  H         6.9626545092       17.0361885298       10.9156312500
  H         8.3789934654        4.7675519987       18.0445071406
  H         7.9962891169        2.5567768337       14.6986859054
  H        12.5123210846        1.1825673696        9.6347913029
  H         7.9629252159        7.0190900367       20.2002606263
  H         8.2199137927        5.0434966836        3.0427990774
  H         3.4159177677        0.0436524600        9.4479461193
  H         1.6070618382        3.1367785451        8.4928081698
  H        -1.6463245978        2.1869468676        6.3002880831
  H        -0.0460720101        2.0891623326        6.1237535651
  H         4.2662537286        3.4592988845        3.4847482651
  H         5.1437899953        2.4648879884        6.5773491863
  H         0.8553576138       -2.1209032183        9.7397012291
  H        -0.8367319836       -0.8083566599        7.7209891876
  H         7.2812805062       18.2652230586        6.3354844741
  H         4.8550086545       11.8341562292        8.4964790073
  H         9.9130524914       13.9933249673        9.1079611157
  H         8.8792047231       10.4486897739       10.9714476712
  H         7.7369447316       12.5660890236        7.3739105822
  H         5.8360623815       12.3502347107       14.8079382529
  H         4.1964250770       11.1634699768       11.7613538011
     165
 i =     4800, time =     2400.000, E =     -5831.4840285041
  H         5.0380720685        1.4537910210        7.8994018301
  O         5.2019751920        2.3922826800        7.4323725512
  H         5.1443850468        4.3252813007        7.2823884035
  H         5.4448369577        5.9516547222        7.5610466044
  O         4.7404801813        5.2781384174        7.1974718148
  H        11.3774701543       10.7268698142       10.2170408427
  O        11.4432627634       11.7494109121       10.0571133477
  H         8.8593788268        6.4555573610       13.1877585691
  O         9.1548183820        6.5195468451       14.1890820679
  H         3.7530193748       16.2117624869        5.2893276053
  H         2.4226184140       15.2704535692        5.2106310838
  O         3.2929980398       15.4048870158        5.7908740284
  H         8.8504088982       -5.1549948833       15.1678990500
  H         7.3517965269       -5.6202549361       14.8754262318
  O         8.1372782587       -5.8595488981       15.4813936516
  O        -1.0036151679        1.7595364784        5.6919170625
  H         8.3151205816        2.5824765680        8.1525638638
  H         6.8216757318        3.1026448832        8.5538929986
  O         7.8631790862        3.3962586142        8.6623436138
  H         8.5574087646       13.2058871666        6.1634321918
  O         8.4894165316       13.3993615331        7.1905803557
  H         6.6662318311       11.1997950589       10.7589066256
  H         6.3572393147        9.5121927617       12.4120957852
  O         6.0156501619       11.1185208136       11.5112112745
  H         4.3552022730        4.0743367691        5.0546549746
  O         4.4174790752        3.2718753696        4.3835594205
  H        11.4377850896       13.9670155675        7.0992561226
  O        12.3215731893       13.4261026881        7.0519534561
  H        10.6029299126        8.2443604613       11.3128422258
  O        10.8562487720        9.2609955163       11.2642074746
  H         9.8052445608        4.2766626763       15.8367508042
  O         8.8002550375        4.0791177493       16.0531345012
  H         8.2884413670        2.2614708643       13.1348175779
  O         7.7441986428        1.9778702932       13.9259368530
  H         9.1485617753       16.7609423397        5.7810982172
  H         9.0895214870       15.7586686414        7.1172132081
  O         9.4056495063       16.7068188799        6.7661168519
  H         9.1164493643        3.1661735187       10.5989158189
  H         9.3367668289        1.5692859288       10.9079047803
  O         9.1510566058        2.4818297116       11.3808741959
  H        13.4192576622        0.1104920798        9.9262004565
  O        12.6722719154        0.5572062301       10.5415777563
  H         9.4151900142       11.1844333720       12.8534862422
  H        10.9542057994       11.6134085779       13.4582130129
  O        10.1818801944       10.9018657383       13.5218681297
  H         4.9402320887       13.5414684737        8.4012969279
  O         5.2596133606       12.6648045097        7.9186227787
  H         3.0055470668       -0.8921971060       13.2870697090
  H         2.2916378292       -0.4601546957       11.9343387712
  O         2.5120699227       -0.0731709486       12.8796586786
  H        11.0547938101       14.8924132372        9.9524788112
  O        10.2627649226       14.8930367066        9.2363744596
  H         7.5311396794        8.3792654065       20.4960982653
  O         7.4513109359        7.4882142527       21.0246648889
  H        11.0882927495        2.1259005926        7.6840476759
  H        11.7051116605        2.9395594507        8.8752435942
  O        11.9968772544        2.5177545486        7.9729403901
  H        14.0630204873       11.9301558575       12.9494013324
  O        13.0264337926       12.0667968802       13.0263330321
  H         7.2048765786       12.9613893140       14.8073279742
  H         6.3961885105       11.5773434309       12.3545630536
  O         6.4913014152       12.2935231376       14.4658017505
  H         2.3583503438        1.9267073686        7.5657349881
  O         1.5162673809        2.3902958671        7.9493974912
  H         2.9481607401       10.7959946095       12.6319591610
  O         3.0122899820       11.5945111348       11.9463961210
  H         8.1324172735        6.7750276264        2.8047984412
  O         8.3074875082        5.9537442127        3.4186156877
  H         1.9933667745       -2.8848412839       10.3181652265
  O         1.9476955263       -1.9836671847        9.7829974057
  H         0.2576028816        0.3592938019        8.8222819832
  O        -0.3664917044       -0.4884089400        8.7884549508
  H         4.6358037001        0.4674940245       10.0607345883
  O         4.3193267624        0.0252789165        9.1723073663
  H         5.9619085842       16.5831813193       12.4558180801
  O         6.0401751409       16.5593586124       11.4168862416
  H         6.8774584334       18.6897304253        4.8689358567
  O         7.3503236657       18.0939689853        5.5901202446
  H         9.4468744584       12.1133590637       10.6163043780
  O         8.6390061022       11.5943032042       11.0477657454
  H         9.1162253313        4.3680947237       19.2801976075
  O         8.3502857837        5.0036124352       19.0062989219
  H         1.8102977756       12.1109492011        7.7175561914
  H         3.4629952537       11.5462736671        5.9688794146
  C         1.4417351050       11.3853177023        6.8480910656
  C         2.7708960092       10.6750419026        6.2828048767
  O         0.4119794263       10.4273919611        7.4588293934
  O         3.5187047039        9.8955103517        7.4105034299
  C         1.0677901377        9.6719361064        8.5679544985
  C         2.6022435089        9.4331297461        8.4887328152
  C         0.3862201072        9.0156912379        9.6903803024
  C         3.1253660787        8.5381509044        9.5790165772
  S         1.6765245337        8.0825409950       10.7527597976
  H         0.8360480399       12.0370099085        6.0558532471
  H         2.6912893343        9.8572972602        5.4400948978
  H         9.9813578674       10.1676892030        6.9741254357
  H        11.0582882656        9.0687906301        4.7357192684
  H         6.1642858227        5.6318904467       13.3694376772
  H        14.9090005040        3.1655766781       12.7316356207
  H        13.2428478978        5.5796986936       12.7664491407
  H         3.7612312153        4.4153256586       12.5481988528
  C         9.3180044022        9.4834183000        6.2064756811
  C        10.3273685268        8.4481122797        5.4356030021
  C         4.5218583632        8.0504335826        9.8512533578
  C        12.4206617760        5.9041775442        8.7376113154
  S         5.8495952770        8.5914861214        8.6893716488
  S        13.8427186272        6.1434784261        7.4451785888
  C         4.9390658203        6.9593139681       10.6681163529
  C        12.9827949310        5.1836528347        9.8633912159
  O         8.3171485553        8.6574096237        7.0538811159
  O         3.9801878391        6.4601311969       11.6331580796
  O        12.1578324962        4.6834768465       10.9350370624
  C        15.0685238409        5.6241909262        8.6596335600
  C         7.0891993066        7.3483470665        9.4835291659
  C        12.9900824902        4.5445745040       12.2562637586
  C         4.4645040652        4.9795181209       11.8249333438
  C        14.4772215281        4.9869372917        9.8146724319
  C         6.3676632656        6.6090854748       10.4955454877
  C        14.2575326980        3.6228600809       11.8496913678
  C         5.9634315668        4.9915528480       12.3943928696
  O        11.3011344438        7.8187064190        6.4542001676
  C         9.0126932432        7.6777135739        7.7529944196
  O         7.0267275370        5.6000787738       11.3415464948
  O        15.2205867606        4.3267356246       10.8363454832
  C        10.4317067412        7.4239711338        7.5742666250
  C         8.3922839920        7.0669048816        8.9966537795
  C        11.0317441917        6.4130384634        8.5156488578
  S         9.7278755559        6.1451919238        9.9142855257
  H         8.6198510417       10.1995401794        5.5930564600
  H         9.9264755301        7.5258122626        4.8406416397
  H        13.8139638790        2.6654732324       11.2783228038
  H         6.3024149271        3.8664179930       12.5335556023
  H        12.2937756367        3.9164373508       12.9484544544
  H         4.4343510635        4.4884251440       10.7354065345
  H        16.1932476873        5.6518498209        8.3298213197
  H        -0.7348966630        9.0327643413        9.9705181000
  O         6.7639384524        8.5676803381       12.6657983416
  O         7.9784169496        8.4963999085       11.8153731230
  H        12.7364094397       12.2546754407       12.0323823001
  H         8.1838082459        4.5653577330       15.3306893014
  H        10.7855420464        9.5374603500       12.3095013618
  H         8.7769949080        7.4458184454       14.4571990770
  H        12.5811114124       13.4536106566        6.0342130022
  H        11.7943378521       11.8695202120        9.0686837139
  H         7.0352585563       16.8776835989       11.3237681940
  H         8.1294763028        4.6774103667       18.0527911320
  H         8.1606744853        2.4523292353       14.7580679619
  H        12.5261111002        1.4125844176        9.9537824359
  H         7.4422399346        6.7951047799       20.2379413855
  H         8.6742608056        5.2576531414        2.7466200757
  H         3.3223423472       -0.1721594116        9.2966706720
  H         1.9105378115        3.1394045767        8.5607893957
  H        -1.7799836965        1.9372022505        6.3769476440
  H        -0.2564116858        2.3719195468        6.1049322687
  H         3.8290886522        3.4634295089        3.5625899322
  H         5.7587216181        2.1061082488        6.5937008545
  H         0.9928792627       -1.7014861191        9.5371856687
  H        -0.8364400081       -0.3112113348        7.8833259290
  H         7.5838843499       18.7893164752        6.3580564179
  H         4.4195777343       12.0713436479        8.0592793442
  H         9.8166981087       13.9520146197        9.1856969596
  H         8.8912672227       10.6010377990       10.8179527999
  H         7.4892537616       13.5649426984        7.3495603332
  H         5.6662041351       12.2834239418       15.1064150982
  H         4.0325226152       11.5252703661       11.6431292115
     165
 i =     4850, time =     2425.000, E =     -5831.4737652968
  H         4.9735095581        1.5201700143        7.7843785339
  O         5.2438043551        2.3744883820        7.2894416612
  H         5.2866347054        4.6709837575        7.5601208490
  H         5.0989868737        6.3296380697        7.4675055084
  O         4.6896952925        5.4289368885        7.2082561019
  H        11.4275989139       10.7632779759       10.1619654142
  O        11.6146505135       11.7563601146        9.8630720993
  H         8.8991406189        6.4682366937       13.1479485065
  O         9.0718186969        6.5607763813       14.1583342420
  H         3.1994100732       16.2273810626        4.9481923257
  H         3.0881165629       14.6216207159        4.8760035508
  O         3.2928683966       15.3573582452        5.5808286818
  H         9.1289354174       -5.1985912212       15.2761218652
  H         7.5287782275       -5.2916752962       15.0695513618
  O         8.3366672423       -5.7812539348       15.5536610678
  O        -1.0578465753        1.6901910766        5.8142748222
  H         8.3244979793        2.7687677341        8.1137067697
  H         6.9808903340        3.1299395941        8.9673363304
  O         7.9132287470        3.6043975095        8.6884009730
  H         8.3648134840       12.6435787127        6.5767252590
  O         8.4924326397       13.4988282562        7.1214717320
  H         6.4869902532       11.4418250817       10.7852448324
  H         6.1710719849        9.3628835791       12.2799894256
  O         5.8634066173       11.1308213988       11.5837026253
  H         4.4622270371        3.6522938614        5.2126325756
  O         4.3446532599        3.1622927518        4.2887593255
  H        11.3401130139       13.7969625511        7.1701577237
  O        12.3560330926       13.4874411150        7.1338029487
  H        10.1593743311        8.3770117870       11.3075876152
  O        10.7667246860        9.2129968065       11.2285702237
  H         9.8387940490        4.0722027658       15.9051743977
  O         8.8501767644        4.0848155550       15.6924305379
  H         8.5098677502        2.2210875501       13.3609677871
  O         7.7540957247        1.9658888591       13.9994254217
  H         8.8190884225       17.2616703546        6.2803622747
  H         9.0637648576       15.6512474138        6.7981026964
  O         9.4418235437       16.6127378144        6.8195583211
  H         8.6718240019        2.8551144732       10.5449736263
  H         9.7119624001        1.5772520371       10.9270339005
  O         9.1656214274        2.3658770218       11.3575202777
  H        13.3923545322        0.0246704897       10.3050770632
  O        12.6023782705        0.6063283216       10.7063872784
  H         9.8271699297       11.7256853200       13.0760148754
  H        11.0769966825       11.2085825166       14.0019280013
  O        10.0829771437       10.9450965016       13.7507341717
  H         5.0381943455       13.4199583677        8.2806914694
  O         5.3630233759       12.5786065523        7.7146731427
  H         2.7892126242       -0.8770446354       13.0350677468
  H         1.9039273164        0.0504973090       12.0427927335
  O         2.3406382785        0.0553124991       12.9901040826
  H        10.9683807674       14.8361335202        9.6602772176
  O        10.0068747188       14.9319037958        9.2098624131
  H         7.7730446287        8.1172531908       20.3639278146
  O         7.4195178915        7.4243579935       21.0528703133
  H        11.1674363002        1.9808672125        7.6163569734
  H        11.7279293575        3.4585825973        8.1259040432
  O        12.0371373496        2.4762547670        7.8962987418
  H        13.9528125571       12.2338628802       13.1365647028
  O        12.9334491094       12.1611215627       12.9906409359
  H         7.0747123916       13.0772168596       14.8759633484
  H         5.9710250258       11.6925951915       12.4573595298
  O         6.3283058361       12.3823411231       14.6639299780
  H         2.1722302126        1.8465527287        7.3477276444
  O         1.4952226811        2.4607188247        7.8796115248
  H         2.6906996313       10.6600219014       11.8829738808
  O         2.8674594973       11.6739394074       11.9100622758
  H         7.6870257983        6.3941390550        2.7056357877
  O         8.2631649838        5.9231988385        3.4463730033
  H         2.0917868101       -2.5586982680       10.5083802143
  O         2.0406027879       -1.9537633657        9.6390638876
  H         0.1560224552        0.4320353109        8.5382279237
  O        -0.2473460186       -0.4549689185        8.9204762365
  H         4.7852404524        0.1205521446       10.1666816455
  O         4.2191074938        0.0026885512        9.2766719646
  H         5.7685617006       16.2973970209       12.4659253106
  O         5.9155677838       16.3938041791       11.4408335527
  H         6.9427379188       18.3260602345        4.8230197679
  O         7.4035801609       18.2877863888        5.7569917060
  H         9.6079255660       11.8463864825       10.4940136428
  O         8.7584109434       11.7124461762       11.0901183556
  H         9.0625759394        4.3624729155       19.2893947663
  O         8.3871086401        5.0876685473       18.9848149849
  H         1.6469720024       12.1255440618        7.6786643562
  H         3.4580993636       11.2978456961        5.8237567730
  C         1.3610956331       11.3425137196        6.8640879042
  C         2.6719221681       10.6096139827        6.3085906100
  O         0.3448185802       10.2724311776        7.4855150784
  O         3.4077412408        9.8980781814        7.4770173916
  C         1.0496963334        9.5247446564        8.4573865707
  C         2.4956634095        9.3119628978        8.4197600472
  C         0.4701414286        8.9532223385        9.6275030426
  C         3.0044201292        8.4726248710        9.5308444762
  S         1.6415940617        8.1913159806       10.7554591610
  H         0.7279284988       11.7898998783        5.9693293317
  H         2.4162058301        9.7060443959        5.6035198886
  H         9.9466524133       10.3014364958        6.8386579856
  H        10.9669549447        8.9356607265        4.4958234659
  H         6.0901214511        5.7379565879       13.3520684418
  H        15.1197284468        3.5338496944       12.8499778335
  H        13.4440574564        5.4892252541       12.5739731798
  H         3.7898291927        4.6480937436       12.8653941405
  C         9.3653905742        9.5117451088        6.1583256266
  C        10.2857389033        8.4679430302        5.3492828279
  C         4.4104396373        8.0655275131        9.6976181002
  C        12.5226850050        5.7608539152        8.6409429751
  S         5.8779219036        8.6426075258        8.6076245946
  S        13.9608268592        6.0773258908        7.4947886013
  C         4.8831782654        7.0829634797       10.6827918763
  C        13.0042662820        5.0288497020        9.8033894192
  O         8.2950690071        8.7044154242        6.9912793972
  O         4.0618524221        6.4548373672       11.7338814641
  O        12.1431179287        4.5639139352       10.9479761358
  C        15.1858199828        5.5486399995        8.7089704600
  C         7.0796538429        7.2491427816        9.4565250838
  C        13.1029898019        4.4316059814       12.1965652670
  C         4.4104522591        4.9643303043       11.9403448933
  C        14.5323200783        5.0162022541        9.8625979442
  C         6.2793424379        6.6454494263       10.5207277083
  C        14.4214481341        3.5808471823       11.8664165059
  C         5.9911747365        4.9852966892       12.4258189076
  O        11.2739080594        7.8067480924        6.3561563819
  C         9.1373020704        7.6781260885        7.7689523592
  O         6.9445052691        5.5680306373       11.3266757681
  O        15.2999404652        4.3934480841       10.8968081301
  C        10.5490991537        7.3037371687        7.4817364401
  C         8.4497747784        7.0615575247        9.0061086071
  C        11.1685904975        6.4450936898        8.5912294187
  S         9.9369822533        6.0867524543        9.9133259982
  H         8.7666840861       10.1618863539        5.3843589257
  H         9.5959019203        7.5744710169        4.8996107459
  H        14.2470517454        2.4425401549       11.5058965137
  H         6.4148458559        3.9264759743       12.7523095588
  H        12.5112940371        3.8724509759       13.0220088659
  H         4.0731680858        4.3732257262       10.9704687056
  H        16.3501182336        5.5492354910        8.6158574983
  H        -0.6286430185        9.0577272629        9.8926114616
  O         6.7635896047        8.5859959733       12.6472509440
  O         8.0060122476        8.6387996394       11.9654836116
  H        12.7225228770       12.3958496516       11.9889568684
  H         8.4838635074        5.0162471625       15.3985937621
  H        10.4566084836        9.6490268378       12.1404664414
  H         8.7641998517        7.5618809156       14.3484247202
  H        12.6551218998       14.2125970843        6.4328710677
  H        11.8094590692       11.7351889926        8.8457297769
  H         6.9846968682       16.3563915788       11.4663300357
  H         8.3647145776        4.9074605479       17.9392363459
  H         8.1034641553        2.0499594926       14.9382882994
  H        12.5169318399        1.2655159375        9.8712638046
  H         7.5064336025        6.5535109261       20.4582819473
  H         9.1371806412        5.6671705498        2.9475713418
  H         3.5814520742       -0.8008441338        9.5334050183
  H         2.0889722671        2.8763504821        8.6068908104
  H        -1.7869384464        2.2058507378        6.3489871485
  H        -0.1983545557        2.1640725647        6.1465661823
  H         3.7557027819        3.7148618219        3.6585549347
  H         6.2711545156        2.1684211993        7.1853633285
  H         1.0673161661       -1.6481269744        9.3438314777
  H        -0.9983603295       -0.6313416405        8.2095622036
  H         7.7994574513       19.2590055317        5.7338287571
  H         4.6745557252       11.8446853941        7.9863616913
  H         9.6298611698       13.9711601747        9.1643497395
  H         8.7582982003       10.6444625593       11.1429879558
  H         7.5352683614       13.5032080367        7.5576413372
  H         5.5796322703       12.3679381288       15.3625158094
  H         3.8476640158       11.6941925749       11.5475432844
     165
 i =     4900, time =     2450.000, E =     -5831.4430265289
  H         4.9131078126        1.3513764340        7.3710478336
  O         5.2114593895        2.3572376502        7.2860431141
  H         5.1640226347        4.8967170158        7.7924524335
  H         5.1490348767        6.4253656421        7.0829357092
  O         4.5916464519        5.5461760685        7.1998027028
  H        11.7993643569       10.7140549836        9.9094292934
  O        11.7575391230       11.7409708233        9.6708001619
  H         8.5935225847        7.0566138549       13.2337435386
  O         8.9847572344        6.6102330147       14.1182070713
  H         3.7220107517       16.0334861130        4.7532169036
  H         3.6673015134       14.4813444987        4.9934349347
  O         3.2472871808       15.3593802479        5.3761802804
  H         9.2212823248       -5.1025302621       15.0528515219
  H         7.6400410730       -5.2250919106       15.5507610543
  O         8.5309423886       -5.7168270553       15.5962817632
  O        -1.0928850905        1.5801626894        5.9327602868
  H         8.3555559419        3.0135159473        8.2258063890
  H         7.0310972416        3.3706531551        8.8050169849
  O         7.9671868164        3.7863328455        8.8369733016
  H         8.7636465774       12.6127878909        6.6964476155
  O         8.3989379955       13.5342229509        7.0592555644
  H         6.4484462653       11.4263984324       11.0343161946
  H         6.1486479915        9.5261143196       12.4006736979
  O         5.6593008622       11.2011773553       11.7234239063
  H         4.3809630481        3.0173015004        5.2801098379
  O         4.2671236428        3.0465589462        4.2576383860
  H        11.8231324677       14.1564172214        7.9363233115
  O        12.3495349607       13.6271619075        7.1856283608
  H        10.1965758895        8.3827211628       10.9967060269
  O        10.7355154004        9.2387511906       11.2258698182
  H         9.7984208434        3.8713201084       15.9477520978
  O         8.9355268931        4.1886623514       15.4646211660
  H         8.4572702207        1.9861164095       13.2565006646
  O         7.6966778615        1.8636657074       14.0431224195
  H         9.1429064703       16.9337114118        5.9304863828
  H         9.5664055754       15.4929133123        6.8413493307
  O         9.4321643157       16.5262529697        6.8645585719
  H         8.9146658776        2.9933887955       10.5872558005
  H         9.6146686570        1.4806138932       10.7721650007
  O         9.1362629370        2.2315064958       11.2984801986
  H        13.4257340520        0.2586531855       10.8248266629
  O        12.4875667263        0.7013424479       10.8063629454
  H         9.8591604878       11.8023966425       13.3230932241
  H        11.0497059735       11.3007747486       14.1777117471
  O        10.0824985636       10.9959485056       13.9562501769
  H         4.8525015394       13.2556613958        7.8931061034
  O         5.5026329527       12.5000409283        7.5270394015
  H         2.2288314785       -0.8825890823       12.9027914228
  H         1.6827427990        0.5046768928       12.2171937384
  O         2.1841504964        0.1529931499       13.0499910071
  H        10.4735430067       14.6755454274       10.0250279509
  O         9.8559402394       14.9606827199        9.2200162466
  H         8.0745644259        8.0392056959       20.8728666680
  O         7.3782135785        7.2819892995       20.9910341611
  H        11.0843673913        2.0068826192        7.6131716731
  H        12.0782479147        3.3646405221        7.4083391323
  O        12.0078319110        2.4649210121        7.8942634403
  H        13.6318068510       12.6999453338       13.3388581885
  O        12.8087686921       12.2504744279       12.9173527158
  H         6.8395311310       13.1852388202       14.7042433972
  H         5.7207223914       11.7261408697       12.6350691576
  O         6.1793275260       12.4238203389       14.8017802884
  H         2.0016947283        1.7800735442        7.1418008527
  O         1.4824566686        2.4227450888        7.7876316744
  H         2.1496504756       10.9927878265       11.4405375995
  O         2.7687398657       11.6852623704       11.9057855990
  H         7.7676086004        6.5481832110        2.9050595589
  O         8.2520397584        5.8675771324        3.5460785420
  H         2.3589063028       -2.2104461509       10.4758938883
  O         2.1375078207       -1.8932389813        9.5086789679
  H        -0.2314591001        0.3822533427        8.2561995654
  O        -0.1598865686       -0.3587986923        8.9939295378
  H         4.5954946829        0.3863664468       10.2385632200
  O         4.1882899277       -0.0481982215        9.3660079301
  H         5.5938332471       15.9742207039       12.4618244158
  O         5.8307728129       16.2115411187       11.4667591928
  H         6.9313500932       18.0925643268        4.9966489977
  O         7.4858244783       18.5636412497        5.7493052690
  H         9.6044840469       11.6018366965       10.4112803748
  O         8.8572245017       11.8237129714       11.1276979439
  H         8.8556462331        4.3181710911       19.3432672056
  O         8.4262977425        5.1845706211       18.9514618359
  H         1.5145126596       12.0778661150        7.5430804097
  H         3.3024988168       11.1430056880        5.7391301254
  C         1.2055367663       11.2781587046        6.7701776639
  C         2.4902575798       10.4918761879        6.2260323903
  O         0.2375120235       10.2346759941        7.3708088266
  O         3.3614254718        9.9301621012        7.4744322672
  C         0.9457052243        9.4528707850        8.4015085262
  C         2.4714900085        9.2285524183        8.3608389234
  C         0.3140275736        9.0216368772        9.6364741926
  C         3.0847021932        8.5325725544        9.5342066591
  S         1.6132533168        8.1917296190       10.7979496693
  H         0.6763956000       11.6984948473        5.8085039973
  H         2.2073797139        9.5852588063        5.5351704102
  H         9.9149170906       10.3414437913        6.5823827298
  H        11.0556353692        9.0263676387        4.4499298659
  H         6.3583679532        5.6023518378       13.5114172463
  H        15.2306343123        3.3694741358       12.9766736361
  H        13.2961633358        5.3896714713       12.6080849766
  H         3.7391217300        4.7015446978       12.9375225435
  C         9.3738265144        9.4980034867        6.0056915426
  C        10.2885014433        8.5087059305        5.2034707217
  C         4.4643283547        7.9782482413        9.7310730089
  C        12.5663246634        5.7094998214        8.6298838891
  S         5.9491016899        8.5931348218        8.5798061761
  S        14.0244310638        6.1479901921        7.4277849328
  C         4.9667569924        7.0718512515       10.7586234156
  C        13.1281754664        5.0190103946        9.8354822950
  O         8.4697642363        8.6203596720        7.0064926163
  O         3.9914843139        6.4991769061       11.7097187886
  O        12.3343393273        4.4741746757       10.8859364168
  C        15.2148039410        5.3988551448        8.6790324762
  C         7.1033060313        7.2750148857        9.3700163175
  C        13.0982529837        4.3025067445       12.2428491900
  C         4.5051257844        5.0081073386       12.1312518629
  C        14.6554336965        4.8475612117        9.8748423159
  C         6.3209164548        6.5776881090       10.4878000863
  C        14.5463954159        3.5496027571       11.9987832285
  C         6.0094732559        4.9807804306       12.5605534700
  O        11.2206255930        7.7255666674        6.2918563926
  C         9.2832624531        7.7582200817        7.8325983014
  O         6.8387356577        5.5103993764       11.2760838954
  O        15.4865777618        4.3920827807       11.0874309252
  C        10.5975114857        7.2952340513        7.4660160964
  C         8.6115665009        7.1220388848        9.0245886117
  C        11.2172752291        6.3833931634        8.4914875383
  S         9.9176959682        6.0153121693        9.9147327229
  H         8.5838413567       10.0666057414        5.3527871365
  H         9.5280050947        7.7453729625        4.6967313614
  H        14.3735149107        2.4599925311       11.5004644604
  H         6.3809424990        3.8604928565       12.6299535588
  H        12.3631551652        3.7084486255       12.9143872997
  H         4.3829037670        4.3547137198       11.1523652626
  H        16.3424370904        5.2279204679        8.4090251261
  H        -0.7591512445        8.9639653482        9.9712667809
  O         6.6703776324        8.6372095577       12.6180373800
  O         8.1263207913        8.8237594634       12.1103127329
  H        12.8430712822       12.2694343906       11.8939789335
  H         9.0813880974        4.8062770262       14.6584512485
  H        10.4371867306        9.2931301583       12.1911310796
  H         8.7000897108        7.4024345123       14.8063113889
  H        12.7591219038       14.4511521877        6.6967221601
  H        12.4482216041       11.9572480553        8.9362849282
  H         6.8714239970       16.2077503098       11.4922039202
  H         8.4322721465        4.9902496150       17.9240832293
  H         7.7647153818        2.7907510831       14.5783132700
  H        12.6439755959        1.3905874427       10.0533266062
  H         7.5487190183        6.6411621656       20.1913323340
  H         9.2575482709        5.9683105373        3.3160075029
  H         3.2804778451       -0.4455744844        9.7365879011
  H         2.1546406096        2.4823126853        8.5957865322
  H        -1.5560142570        1.9439289081        6.7990390099
  H        -0.0871513641        1.6891980854        6.1433349012
  H         4.1904404088        4.0844419493        4.0201899425
  H         6.0935912534        2.1960406128        6.7955966513
  H         1.4569935483       -1.0918170812        9.3845939853
  H        -0.9054134945       -1.0082496307        8.6087807214
  H         7.5374671743       19.4303729392        5.1752684951
  H         5.3527913507       11.7712383406        8.2548680573
  H         9.2112305792       14.1412317935        9.1235052633
  H         8.6804613213       10.8035717056       11.3638953144
  H         7.5540105192       13.2301556975        7.6476318608
  H         5.4665035032       12.5980199156       15.5195811315
  H         3.7308832983       11.3590048981       11.7024404216
     165
 i =     4950, time =     2475.000, E =     -5831.4384498390
  H         4.9521103787        1.4508685319        7.8646637716
  O         5.1150020904        2.3393791818        7.2889732544
  H         4.9408768662        4.7192522082        7.1019394566
  H         5.1543679480        6.3732516096        6.8861653872
  O         4.4693981096        5.6503795306        7.1843231940
  H        11.8982331962       10.7484131726        9.8450140343
  O        11.9519601467       11.7232815133        9.5243087921
  H         8.9434024762        7.5726011655       13.3776589414
  O         8.8525288377        6.7520170361       14.0429557111
  H         3.6221198429       15.7159777195        4.3151918502
  H         3.9207278401       14.6832341536        5.4737601130
  O         3.2135451363       15.3699618945        5.1855912638
  H         9.0246980734       -5.0153020197       14.9798759153
  H         7.7296071339       -5.4608832534       16.0381600016
  O         8.6859352570       -5.7150311995       15.6949924958
  O        -1.1172845698        1.3222410589        6.0633117474
  H         8.4230118945        3.6052881677        8.1495418820
  H         7.0272307208        3.6834377889        8.6180399994
  O         7.9756869435        3.8649470131        9.0011383897
  H         9.0992777087       12.9693268114        6.7663453220
  O         8.2677698888       13.5166978603        7.0666213035
  H         6.1624434233       11.7398323276       11.3070540149
  H         6.0947132106        9.6247197029       12.3526402676
  O         5.5380025940       11.2944210109       11.9515079080
  H         4.2516727716        2.8872054720        5.4032968018
  O         4.2697110423        2.9383009312        4.3559600891
  H        11.6980688486       14.4599716907        7.8243314456
  O        12.3671947536       13.8455483067        7.3427144909
  H        10.5935862051        8.3090257064       11.0547965498
  O        10.7876988555        9.3208134398       11.1942020425
  H         9.7267769173        3.5806555293       15.0551235034
  O         9.0257233436        4.2810716955       15.3423816351
  H         8.0852026532        1.6123678130       13.1018644886
  O         7.5941223050        1.7709536245       14.0394740042
  H         9.7451829853       16.4089704063        5.8716639885
  H         8.9757111447       15.5399720739        7.0476648070
  O         9.4188710026       16.4910434083        6.8600590333
  H         8.7518436940        2.9935194271       10.8461486797
  H         9.1041390120        1.4671850331       10.4303803856
  O         9.0634630825        2.1124847400       11.2465922733
  H        13.0922402875        0.3031997945       10.4119191572
  O        12.3614810779        0.8514101958       10.9056118426
  H         9.7531619230       11.4757735704       13.2200432427
  H        11.1361871661       11.4657222493       13.7888877478
  O        10.1823557111       11.1105590612       14.0885900779
  H         5.3278750479       13.2199009399        8.0364066072
  O         5.6093210179       12.4551087993        7.3759788558
  H         1.8985737137       -0.7437577107       12.7208092386
  H         1.7722125470        0.8044451488       12.2531157463
  O         2.0069469830        0.2212998397       13.0851739766
  H        10.0958468039       14.2967124359       10.1062204552
  O         9.8597654037       14.9457408426        9.3355171773
  H         7.9669513651        7.9663625923       20.9427240320
  O         7.3680189444        7.1263386474       20.9456059073
  H        11.0036779553        2.1505080387        7.5780312943
  H        12.1743685785        3.4725306692        7.7643284543
  O        11.9597098370        2.4694299306        7.9556587755
  H        13.1535753571       13.2275214051       13.0008048996
  O        12.6711953498       12.3216487230       12.8495643887
  H         6.7179903772       13.2386418898       14.7005403387
  H         5.5251776358       11.7907551154       12.8813506588
  O         6.0433605545       12.4550537925       14.8697724069
  H         2.2079763117        1.9420997098        6.9796609972
  O         1.5112215331        2.2678699542        7.6744229688
  H         1.9597422563       10.8678861634       12.0235954795
  O         2.6068510591       11.6899041645       11.8959331590
  H         7.8348339920        5.8803319257        2.7228016493
  O         8.2580109729        5.8766001274        3.6812732795
  H         2.2513270752       -2.5218953766       10.1824704169
  O         2.2133436533       -1.8323906207        9.3913381444
  H         0.2636168889        0.4320190625        8.3319858207
  O        -0.1573635425       -0.2208838132        9.0704847167
  H         4.6848565100        0.2093987277       10.2589477621
  O         4.2762266147        0.0449774385        9.3071649478
  H         5.7634933784       16.1517384843       12.5517850265
  O         5.7848159965       16.0315120098       11.5324804517
  H         6.9079630040       18.4622669349        4.8238611541
  O         7.5518474147       18.8091871471        5.5714944744
  H         9.7835249455       11.9159621328       10.6574739290
  O         8.8703057757       11.8754648482       11.1750940709
  H         8.3462687404        4.3389212308       19.2484794334
  O         8.4774405405        5.2927889260       18.8918944598
  H         1.4304346216       11.9067910822        7.3897472514
  H         3.2447217552       11.0964275970        5.6689417939
  C         1.0745818613       11.1591241148        6.6055448905
  C         2.4309706068       10.3892561566        6.1099684199
  O         0.1397325674       10.1023946614        7.3665320098
  O         3.2320576201        9.8897347678        7.3304388051
  C         0.9414932439        9.5343210212        8.4654318452
  C         2.4285170726        9.3907409968        8.4176306214
  C         0.3674001616        8.9784814488        9.6812226319
  C         3.0007176595        8.5853330677        9.5265479611
  S         1.5903998089        8.1677688597       10.7729064651
  H         0.5039051638       11.6125411929        5.6974961058
  H         2.1970682821        9.5479675277        5.3279013526
  H         9.9609538822       10.2242390629        6.5077665599
  H        11.0635649087        9.1717380414        4.6098059383
  H         6.3304383238        5.9429950798       13.2746482555
  H        15.2586563715        3.4893675613       13.0032406957
  H        13.0985738311        5.2053456782       12.7587639908
  H         3.8763540895        5.0896159356       13.1763941391
  C         9.3481124141        9.4051155090        5.9664597939
  C        10.4122540980        8.3840680335        5.2073547018
  C         4.4952531007        8.1537278991        9.7816027397
  C        12.7074776478        5.7794284666        8.7641547787
  S         5.9744599201        8.4693844676        8.6152318284
  S        14.0741813607        6.1495790053        7.4783828628
  C         4.9670050850        6.9633796682       10.6064261732
  C        13.2846991093        4.9969394702        9.8780128734
  O         8.5521977207        8.6570284293        7.0249066612
  O         4.0956659436        6.5113776163       11.6852608541
  O        12.4606473204        4.4203414936       10.8537612677
  C        15.4202671988        5.2367774800        8.5225519968
  C         7.1550207608        7.1994471082        9.5556318556
  C        13.1440240060        4.1721999230       12.2787750313
  C         4.5040325213        5.1144822842       12.2096315171
  C        14.8117530568        4.8823318917        9.8077493794
  C         6.4009676075        6.4495819010       10.5716696963
  C        14.5386048272        3.5638324574       12.0336541969
  C         6.0737911678        5.0839987595       12.4969139401
  O        11.3505808132        7.6010598316        6.1580642573
  C         9.2367521943        7.7887326244        7.8583199897
  O         7.0374517755        5.3844354903       11.2381914327
  O        15.4332970155        4.4052849160       11.0044433280
  C        10.6463646021        7.2921642623        7.5497922987
  C         8.6269433776        7.1856829130        9.0896313106
  C        11.2171314727        6.2338923205        8.4764264339
  S         9.8273325283        5.9770502466        9.8533816392
  H         8.5465782897       10.0248896333        5.3869785638
  H         9.7460753212        7.7342882124        4.5015905582
  H        14.4064020171        2.4630236457       11.5740165650
  H         6.4813094669        4.0709271639       12.8999971460
  H        12.4480888412        3.3546628853       12.7395460154
  H         4.1783920722        4.2746669262       11.4537646766
  H        16.4840517789        5.3850222017        8.0656303205
  H        -0.6503665860        9.0578995129       10.1286236426
  O         6.6896139165        8.7172669681       12.5404259107
  O         8.0543303841        9.0176235650       12.2995063441
  H        12.5661026726       12.1703185747       11.8251574819
  H         9.2987603463        5.1427122225       14.8588899543
  H        10.9400666914        9.2852805968       12.2432414707
  H         8.9596078254        7.3723372466       14.9012588541
  H        12.7734258303       14.5208158345        6.6435755395
  H        12.4616481584       11.7496801448        8.5976450726
  H         6.5350793540       16.6645031583       11.2192478845
  H         8.3369146160        5.1360613871       17.8873042224
  H         8.0587076720        2.6819393205       14.4065341066
  H        12.0648860841        1.4668278874       10.1111523555
  H         7.6753810627        6.5231668505       20.1554872311
  H         9.1727479142        5.4026804308        3.5440828234
  H         3.5637077092       -0.7361203129        9.5603484885
  H         1.9627493431        2.0285766917        8.5762110037
  H        -1.4166244500        1.8555911189        6.9386503753
  H        -0.1271978110        1.6537650733        5.9995279179
  H         4.2598847154        3.9060353920        4.1197179153
  H         6.1381152589        2.1812083484        7.1191841990
  H         1.2436159218       -1.3978339908        9.3335274668
  H        -0.8162226379       -0.7713282179        8.4523950337
  H         7.8011396809       19.6894907691        5.0408450484
  H         5.9255222683       11.7163639601        8.0440324088
  H         9.0406347973       14.4137168183        8.9393020109
  H         8.8770337393       10.8409290396       11.2772972998
  H         7.4588640751       13.1890472090        6.4731389261
  H         5.1803641933       12.7543321806       15.3459342196
  H         3.5769959912       11.3120721986       11.6729436039
     165
 i =     5000, time =     2500.000, E =     -5831.4633236800
  H         4.8367593980        1.8481814883        8.2494278521
  O         5.0585663599        2.3186108604        7.3437697097
  H         4.4804295583        4.8017695238        6.6659809238
  H         5.1280899033        6.2901882945        6.8886718944
  O         4.3445245558        5.6903903688        7.1521139488
  H        11.7017855596       10.7162437041        9.5023582316
  O        12.1336734000       11.6688374982        9.4580162585
  H         8.5927385854        7.2331441658       13.0552174983
  O         8.7726483515        6.9689873569       14.0277502619
  H         3.4838800902       15.7609282076        4.1686392164
  H         4.0311160907       15.2926561598        5.6087618145
  O         3.1261356326       15.3180418139        5.0757047843
  H         9.4503976065       -5.0235107901       15.6445181642
  H         7.9081931332       -5.3695230099       16.1452807479
  O         8.8052506630       -5.7848828726       15.8531554631
  O        -1.1564222746        1.0185174154        6.2212025657
  H         8.2314395447        3.8167324748        7.9890215154
  H         6.8629062693        4.0493011169        8.7847208307
  O         7.8806444955        3.8469525450        9.0134543875
  H         9.0707876282       13.3295013171        6.5192648331
  O         8.2477715688       13.5732745457        7.0777460610
  H         6.1190013337       11.9798466119       11.6377572363
  H         5.9808201343        9.7033110703       12.1629796205
  O         5.4673070265       11.4011308360       12.2332722677
  H         4.0979147563        2.6269959359        5.4457333988
  O         4.3727833142        2.8713895148        4.4683960886
  H        11.5041567512       14.5696161401        7.8212257484
  O        12.3818220818       14.0842225780        7.5113612590
  H        10.8942217393        8.3715000016       11.2606772484
  O        10.9153452071        9.4206808756       11.1563770172
  H        10.1077688415        4.1081834235       14.9597931419
  O         9.1170054921        4.2790809990       15.2279129854
  H         8.2438803824        1.6717101660       13.3005585355
  O         7.4689919773        1.6712109923       13.9541231442
  H         9.2381134062       16.5877786441        5.7878938299
  H         8.7273758532       15.7117070350        7.0334799999
  O         9.4182784201       16.4449035391        6.7938007275
  H         8.5531756245        2.8374084800       10.6777183711
  H         9.1950481307        1.3355524799       10.5056015374
  O         8.9175223519        2.0278623318       11.2373531041
  H        12.7937770790        1.0345288726       10.0612457139
  O        12.2527737728        0.9936381118       10.9648225231
  H         9.7133192684       11.6014331596       13.2867515862
  H        11.0480060332       11.9404746964       13.9469195494
  O        10.2957897682       11.2203029778       14.0679108897
  H         5.7469091349       13.1054958130        8.0407715404
  O         5.6599626268       12.4462796851        7.2422434702
  H         2.0031094504       -0.6839812262       12.7113217422
  H         2.1488481610        0.8788852818       12.3139471959
  O         1.8063286216        0.2718234490       13.0797668124
  H        10.4111573312       14.3759476318       10.1836175288
  O         9.8433988304       14.8642816017        9.4407307549
  H         7.7542950925        7.8740096393       20.9859909419
  O         7.3723677749        6.9178916807       20.9419741003
  H        11.0215593610        2.0186621795        7.8256074516
  H        11.7662044365        3.4738642237        8.3689833720
  O        11.9347819896        2.4810948673        8.0895831666
  H        12.3324554637       13.4128399697       12.8776602846
  O        12.5627226187       12.4176357451       12.7104887001
  H         6.6631614832       13.1672532702       14.9498760289
  H         5.6917077619       11.7358925228       13.2156087272
  O         5.8957901639       12.4839466211       14.8543456221
  H         2.2721875198        1.7096152693        6.8072451084
  O         1.6131350179        2.0311872620        7.5579524696
  H         2.1750453238       10.8849055899       12.5251337983
  O         2.3831353693       11.6574425552       11.8804389268
  H         7.9352603986        6.3883522729        2.8924407322
  O         8.3645415789        5.9183985957        3.7236586266
  H         2.1799413292       -2.5674471913       10.0771042123
  O         2.2390194343       -1.8599040623        9.2663743245
  H         0.3614804024        0.7079736073        8.7292274611
  O        -0.1768811608       -0.1017492537        9.0902326867
  H         4.6118162125        0.1684969087       10.1578802445
  O         4.4378587917        0.1521619287        9.1298796940
  H         6.1708407951       16.2316221554       12.5737810188
  O         5.7730734115       15.9363410866       11.6511621318
  H         6.7040143961       18.5333549122        4.9830111168
  O         7.5519507032       18.9952625450        5.4175782978
  H         9.6294608720       12.1295403810       10.5823135175
  O         8.8800886234       11.8836497718       11.2310386113
  H         7.9561476258        4.4776974128       18.8547484401
  O         8.5181502396        5.3568523752       18.8098562989
  H         1.1340748307       11.9715854997        7.0685100067
  H         2.9601896880       11.0549544581        5.3463523400
  C         0.9396910991       10.9940114989        6.5145784231
  C         2.3171412721       10.3451137667        6.0224102096
  O         0.1830351809       10.0415083030        7.4332399187
  O         3.2275081642        9.7758127524        7.2373800069
  C         0.9788409618        9.5702066709        8.5496339776
  C         2.4857724851        9.3960117475        8.4649571922
  C         0.3432714436        9.0174263774        9.7197314222
  C         3.1313101520        8.6465794857        9.5682198749
  S         1.6698770219        8.1272102077       10.7230051755
  H         0.2504874102       11.0867411585        5.5756762344
  H         2.0497327978        9.3831225982        5.3952065137
  H        10.0602690733       10.2445272084        6.4690419321
  H        11.2871748618        8.7786537659        4.5934522483
  H         6.4875643861        6.0354068873       13.3942600134
  H        15.2206958734        3.5439087390       12.9732722384
  H        13.2108081776        5.1032714993       12.7799276437
  H         3.9660629259        5.1111466087       13.2679830951
  C         9.5390291920        9.3414398153        5.9685356442
  C        10.5125280131        8.2292903007        5.2959895878
  C         4.5210768367        7.9761203953        9.6996212825
  C        12.6816704910        5.8923186801        8.7235109257
  S         5.9810428226        8.4388372945        8.6444965722
  S        14.1355404135        6.1212861634        7.5129394532
  C         5.0047232158        6.9714836485       10.6717694119
  C        13.2333457050        5.0782144252        9.8702395924
  O         8.4948992940        8.6888498047        7.0400371166
  O         4.0750056707        6.4588887900       11.6766036669
  O        12.4216967411        4.4429467045       10.8479737746
  C        15.3392771281        5.2930794864        8.6075274842
  C         7.2240447460        7.3309096121        9.4192319923
  C        13.1781421839        4.1323400573       12.1605660342
  C         4.6131730843        5.1608122933       12.3000398129
  C        14.7363958338        4.8121438657        9.8170296623
  C         6.4203350894        6.4857903755       10.4174978449
  C        14.6849360221        3.4937746835       11.8904393912
  C         6.2155692269        5.2081130094       12.5963994043
  O        11.3907877348        7.5120642041        6.3524689203
  C         9.2762105365        7.7050439569        7.8365971238
  O         6.9337109561        5.3766199044       11.2613032267
  O        15.5802618125        4.3633290411       10.9076344689
  C        10.6481727213        7.0925079044        7.4899828265
  C         8.6830256720        7.1325895090        8.9965414636
  C        11.2435409861        6.3925476441        8.6193039838
  S         9.8901476159        5.9241476387        9.8341595347
  H         8.8840074626        9.8148078188        5.0854016318
  H         9.7670819011        7.4953553727        4.7751615962
  H        14.7047158535        2.3873834364       11.4817698180
  H         6.5823339594        4.1727712222       12.9874864245
  H        12.5045698722        3.2657077304       12.5701259474
  H         4.3783525019        4.2902033039       11.5474483944
  H        16.3564372723        5.1425765987        8.0735460664
  H        -0.7367877388        8.7867976786        9.8394957922
  O         6.6442946512        8.8292919260       12.4989212120
  O         8.0343574816        9.2262898374       12.4226541327
  H        12.3253412699       12.1995690811       11.7046009785
  H         8.9318296886        5.1233830519       14.6036979458
  H        10.9880987954        9.7050810713       12.1917648272
  H         8.6797577784        7.8949920101       14.4628709461
  H        12.7572648067       14.6609817473        6.7145343246
  H        12.1060142037       12.0499708378        8.5136677615
  H         6.4299355033       16.3685678366       10.9561485257
  H         8.7109702765        5.4292809631       17.7777742821
  H         7.7355618274        2.4604952433       14.5593196047
  H        11.3582690428        1.4874225866       10.6916392903
  H         7.6819332926        6.4716779988       20.0439688332
  H         8.7280118961        5.0175495959        3.3582705144
  H         3.6454282032       -0.5753705707        9.1128099832
  H         2.1978211067        2.0588624443        8.4052266905
  H        -1.7010960980        1.9263132609        6.2891047726
  H        -0.2112923191        1.3525144894        5.9715558360
  H         3.7636310895        3.7333618023        4.2446410379
  H         6.1127573706        2.2085249236        7.3378327041
  H         1.2787295113       -1.4041597350        9.2812894695
  H        -0.9928759276       -0.1326754306        8.4383308849
  H         7.4120947862       19.9828435218        5.0750388482
  H         6.1527638338       11.5902367844        7.5539823009
  H         9.1384066458       14.1270337114        9.2609138631
  H         8.7733674172       10.8851665408       10.9716790063
  H         7.4575330306       12.9891908305        6.7599951620
  H         4.9718447552       12.9467667341       14.9858715788
  H         3.4304115466       11.8203689336       11.9511494825
     165
 i =     5050, time =     2525.000, E =     -5831.4635982351
  H         4.8465754622        1.3452939627        7.7916609059
  O         5.0011124566        2.3325302348        7.4081047730
  H         4.6406608340        4.7340314634        7.1016169423
  H         4.9752176263        6.3683433374        6.9249100163
  O         4.1980757220        5.6875488362        7.1169036136
  H        11.7555658377       10.8225022147        9.0624230606
  O        12.2214716196       11.6485891493        9.4687466566
  H         8.5368050713        7.3932205412       13.0337634534
  O         8.7176584244        7.0656886711       14.0134185969
  H         3.1047735617       16.0702086588        4.4611218429
  H         3.9349854660       15.2960067330        5.6025836383
  O         3.0330056719       15.2268490451        5.0499260292
  H         9.6098204634       -5.3293787665       15.4257788896
  H         8.1514763180       -5.1680199132       16.0470246707
  O         8.9327629178       -5.8213523959       16.0388435032
  O        -1.1941760402        0.8343366729        6.2463402961
  H         7.7157490837        3.5585053610        7.8199924177
  H         6.8676800005        4.4073066602        8.9262011033
  O         7.6866484872        3.7507041931        8.8916686593
  H         8.6788461435       13.3829431128        6.1659041396
  O         8.3524099434       13.6952160641        7.1148171639
  H         6.0875032339       11.9795871124       11.7298868226
  H         5.9076114021        9.8737854927       12.6454285976
  O         5.4471189088       11.5080587815       12.4536991535
  H         4.5036925703        2.7603552119        5.6134729745
  O         4.5045414450        2.8996989298        4.5509956967
  H        11.4419619364       14.7715391877        8.0007186963
  O        12.2752674277       14.1935010868        7.7142146362
  H        10.7406641224        8.5834559317       11.4793485111
  O        11.0626456899        9.5120598288       11.1334266857
  H        10.1722479952        4.4818836947       15.3673100865
  O         9.1637895109        4.2935388431       15.0728013924
  H         8.0313527669        2.0032410292       13.1798031746
  O         7.4057470761        1.5894593501       13.8880377078
  H         8.7335891231       17.1453883486        6.3193522609
  H         8.8177270566       15.5738355915        6.7975717578
  O         9.3923591652       16.4274645651        6.7072240209
  H         8.5662615074        2.6106160345       10.4053861336
  H         8.9606147628        1.0432666213       10.7571058704
  O         8.7831451542        1.9679362757       11.2300841968
  H        12.4869198517        1.5059286680       10.1408223973
  O        12.0915584642        1.1064140810       11.0282427144
  H         9.5632845759       11.6155173555       13.3901607989
  H        11.1570717220       11.6034839617       13.5041365370
  O        10.3349774875       11.2857958023       14.0499260013
  H         5.1072667025       13.0833148354        7.6639235737
  O         5.7339420672       12.4049768316        7.1642615656
  H         1.5179312478       -0.6752225763       12.7339493677
  H         2.5599268845        0.5769395261       12.5946366317
  O         1.6533024195        0.3122834254       13.0373482857
  H        10.7731920471       14.7566377615        9.9917091006
  O         9.8360344246       14.7518258100        9.5291651887
  H         7.2002962771        7.7429489414       20.6991199249
  O         7.3796501239        6.7646622034       20.9965070893
  H        11.0510224421        2.1198559849        7.7229273297
  H        11.5124985532        3.2219865417        8.8359310082
  O        11.8820971489        2.4948422546        8.2190942566
  H        12.6029344604       13.6099204473       12.3119118112
  O        12.4352762403       12.6004076515       12.5222832392
  H         6.6301001647       13.0659494148       14.8932082700
  H         5.7510249988       11.9457385205       13.3748085055
  O         5.7432829961       12.5398812454       14.8757931781
  H         2.0891118830        0.9224012334        6.9836311600
  O         1.7667936124        1.8130026989        7.4433635972
  H         1.7796000073       10.8104613076       12.1679353580
  O         2.2476302552       11.7079575175       11.9120805725
  H         8.2274637786        6.6572754055        2.8028881187
  O         8.4958163417        6.0624777578        3.6343542146
  H         2.1519537571       -2.3334833733       10.0649293907
  O         2.2153080415       -1.8811965299        9.1023226959
  H         0.0876730364        0.7300435446        8.4005250013
  O        -0.1868643576        0.0731914633        9.1456339466
  H         4.7169737456        0.5756571630        9.9486375488
  O         4.5577289512        0.1465787460        8.9846498783
  H         5.9761052913       16.1224692410       12.7194834730
  O         5.7658942570       15.8886683798       11.7162587476
  H         6.4241830776       18.7785704284        5.2634260243
  O         7.4293529167       19.0259950030        5.4128675592
  H         9.8235237568       11.7872182353       10.7817419433
  O         8.8671601435       11.9116677394       11.2194781065
  H         7.9350985887        4.6974255713       18.1628683979
  O         8.5450081320        5.3653787203       18.6772615591
  H         1.1665365183       11.9308221390        6.9585126760
  H         2.8352749853       10.9414839428        5.3358488014
  C         0.9066466643       10.9117116389        6.4802246320
  C         2.2818111995       10.1581257085        6.0277833844
  O         0.1523736371       10.0177624772        7.5013700011
  O         3.2494769686        9.7552313203        7.2040243854
  C         1.0745836441        9.5410288002        8.5310625677
  C         2.5432967581        9.3171292279        8.3823115952
  C         0.5804256078        8.9326890042        9.7459965912
  C         3.1555996261        8.5684541297        9.4813525444
  S         1.7859495670        8.0745078274       10.7494974582
  H         0.1366756281       10.9434013968        5.6063529018
  H         2.1472113825        9.1555031594        5.4134112100
  H        10.3921819390       10.0564863295        6.5245526334
  H        11.3237975254        8.4642606514        4.4929266179
  H         6.4638086532        6.2728936167       13.3342902275
  H        15.3000493653        3.2376151842       12.7922280050
  H        13.5125467173        5.0987164917       12.6644248393
  H         4.1186549527        5.0367372116       13.4343957355
  C         9.6903832141        9.2547808923        5.9969124555
  C        10.5510470284        8.0946283572        5.2928504750
  C         4.4878236592        7.9568215658        9.6561344828
  C        12.6870845980        5.8715793981        8.7568365551
  S         5.9873958963        8.5651023669        8.5246783514
  S        14.0889504781        6.1749856406        7.4595678873
  C         4.9315203063        6.9629926355       10.6615101597
  C        13.2591343986        5.0738510781        9.9079905751
  O         8.6842075937        8.6404757925        6.9166890554
  O         4.1324008844        6.4028644656       11.6707624548
  O        12.3242607158        4.5025468165       10.8914466591
  C        15.3013187151        5.3532945765        8.5960916768
  C         7.1553687766        7.1368680025        9.4543456846
  C        13.2960539861        4.0847535500       12.1367454916
  C         4.7009863821        5.0819186010       12.4133431307
  C        14.7272942441        4.8924428358        9.8397333219
  C         6.3581407691        6.5743585679       10.5407887549
  C        14.7546889303        3.3558693945       11.7347063501
  C         6.2614237171        5.3135039399       12.6789853557
  O        11.4973220357        7.5127603708        6.4789527163
  C         9.2236361940        7.5515780554        7.8151503649
  O         6.9730670282        5.4746304728       11.2259727194
  O        15.5652153846        4.2506050326       10.8633150777
  C        10.7474072659        7.2182938820        7.5714632657
  C         8.5408501109        6.9727833069        8.9669690857
  C        11.2880417544        6.3898381325        8.6167116378
  S         9.9559514096        5.9152051202        9.9247184686
  H         9.0995944265        9.8829382348        5.1499466917
  H         9.8433256226        7.2039539030        5.0261166726
  H        14.6653270210        2.3082273630       11.2263007808
  H         6.7328489123        4.3900875874       13.1917811980
  H        12.6294368603        3.3141676881       12.7272109582
  H         4.4535416483        4.2146347530       11.6736201915
  H        16.4591287620        5.4238467180        8.4969009743
  H        -0.4089551500        9.1957070567       10.1515001285
  O         6.5574536351        8.9592712800       12.4384326766
  O         8.0122000140        9.4420214831       12.4577439723
  H        12.7359742196       12.0960249845       11.6753158403
  H         8.8682579297        5.3464417400       15.0930794577
  H        10.8703833685       10.1000079581       11.9572289924
  H         8.6637803149        7.9550191114       14.5139840425
  H        12.7658475907       14.6759711121        6.9162075435
  H        12.2653106832       12.3890228090        8.7175312116
  H         6.6992006139       15.8094294273       11.2620563664
  H         9.1554757980        5.7596215276       17.9259077978
  H         7.5216920943        2.2150554287       14.6736768276
  H        11.5006347973        1.8538201374       11.4225780232
  H         7.9366020186        6.2892954652       20.2436746395
  H         8.4274646027        5.1141081168        3.2168471237
  H         3.6562587521       -0.3849829757        9.0250433455
  H         2.6928230087        2.2916272631        7.6322986507
  H        -1.4743949300        1.7086307901        6.7013856938
  H        -0.1647649472        0.9757515697        6.1594049162
  H         3.5877051114        3.3573414429        4.3900452251
  H         6.0017880024        2.4920056178        7.4251179150
  H         1.4034663226       -1.1906857289        9.1952595227
  H        -1.0660179410       -0.4089662422        8.8180499149
  H         7.5371486564       19.9335959084        4.8679374105
  H         5.2629752842       11.4831446896        7.2866889465
  H         9.6786226114       13.7113863899        9.5441390279
  H         8.5878263742       10.9136287790       11.4945653121
  H         7.4099366504       13.2948361175        7.1640950345
  H         4.9886359100       13.2442651121       14.9064431799
  H         3.2290938441       11.6108698839       12.2135386062
     165
 i =     5100, time =     2550.000, E =     -5831.4820304202
  H         4.4530768288        1.6108221343        7.8849005065
  O         4.9704982306        2.3707902146        7.3891485347
  H         4.5684413117        4.8919022405        7.6206287573
  H         4.7051272552        6.4507257039        7.0971981106
  O         4.0502066702        5.6367443544        7.0925143814
  H        12.0650453217       10.7868250773        9.0801525394
  O        12.2825343895       11.7082377659        9.5067374647
  H         8.8452596450        7.8780769636       13.3797968894
  O         8.6815868533        7.0808285045       14.0378064886
  H         3.0737292130       16.0517903086        4.6993353544
  H         3.8365941451       14.6467077853        4.9611302297
  O         2.9448980505       15.1030304704        5.1003392801
  H         9.7976722794       -5.1728154835       15.6689047753
  H         8.2743889203       -5.1326856434       16.2399273045
  O         9.0891413933       -5.8147179214       16.1375465043
  O        -1.1640336677        0.8393001586        6.1768428985
  H         7.8463659444        4.0028562792        7.8562901474
  H         7.2357522501        4.3952343326        9.3037975098
  O         7.4251786379        3.5891925388        8.6659996385
  H         8.2397030175       13.3901400342        6.2008574130
  O         8.4846359984       13.8035304602        7.1022297206
  H         5.6388487087       12.2250335303       11.7898581717
  H         5.8987480044        9.9519223128       12.3056690052
  O         5.4158743667       11.5358712928       12.4762280304
  H         4.7552506991        2.7695331454        5.7016660570
  O         4.5967259266        2.9319047538        4.6514934625
  H        11.1473639939       14.4972646520        7.9934138413
  O        12.1088903310       14.1347093919        8.0046732839
  H        10.4507064718        8.8613336243       11.1211197018
  O        11.1898498270        9.5678747196       11.1588354170
  H        10.0550549252        4.3125573190       15.4444996606
  O         9.1357666380        4.3655922633       14.9889370488
  H         7.9989649388        1.7739900504       13.0327849798
  O         7.3831332096        1.5705257337       13.8952386731
  H         8.6049165859       16.9948993963        6.1610568108
  H         8.8911102368       15.7341364120        7.1458520234
  O         9.3806413945       16.5092389215        6.6401439996
  H         8.2027263132        2.4629651725       10.4794904023
  H         8.9056241695        1.0185055776       10.6180105977
  O         8.6705116136        1.8855350685       11.2000536189
  H        11.9113789961        1.4600849838       10.1057470582
  O        11.9337387599        1.1941727038       11.1182160703
  H         9.5328694638       11.7155494670       13.4846055299
  H        11.1215313699       11.9812099976       14.0536521536
  O        10.3435025316       11.2897611133       13.9736254642
  H         5.0124069190       13.1725695309        7.3315897429
  O         5.6481950089       12.3660351956        7.1617976285
  H         0.9169532967       -0.4350853007       12.7350428705
  H         2.4871421727       -0.0975256313       12.8193182776
  O         1.5587109411        0.3451439300       12.9741667521
  H        10.6778425230       14.7776995303       10.3324882786
  O         9.8985497821       14.6741015562        9.6423120972
  H         6.5030150101        6.9966537353       20.5977675779
  O         7.3969770727        6.6995650304       21.0389964524
  H        10.9489125476        2.1957869472        7.7898862739
  H        11.4419487907        3.3754846900        8.7486319470
  O        11.7819701493        2.4733731939        8.3317806841
  H        12.5500694573       13.7581130332       11.9608054793
  O        12.3835420423       12.7841322805       12.2635194976
  H         6.5701023494       13.1794903563       15.2196062856
  H         5.4716835080       12.0795130617       13.3899603208
  O         5.6493490509       12.7084373846       15.0164942725
  H         2.4079593161        0.9312573303        6.6248294328
  O         1.9031420039        1.5618242149        7.3109415509
  H         1.5203747601       11.1907244623       11.3884124712
  O         2.1534226996       11.7830179318       11.9571446109
  H         7.8759742672        6.3952534316        2.7471534376
  O         8.6195582430        6.1829698492        3.4763852730
  H         2.2175019327       -2.3442964050        9.8040847920
  O         2.1824780562       -1.8036770292        8.9437231000
  H         0.1348415354        0.9019682247        8.5681366043
  O        -0.1679036133        0.1889585156        9.2774271361
  H         5.2041336614        0.2069210999        9.7468575733
  O         4.6229888947        0.0318973241        8.8870876636
  H         5.5085992125       16.3782392619       12.5344583395
  O         5.6995508051       15.7843782799       11.7059385057
  H         6.6495266136       18.9094260865        4.6681373406
  O         7.2292798371       19.0038730412        5.5334862331
  H         9.7139874815       11.3441771257       10.9729634330
  O         8.8823167705       11.9715992612       11.2048634389
  H         8.2022278919        5.1099505889       17.5932348036
  O         8.6006634300        5.3616862335       18.5078290070
  H         1.3719088782       11.8386525273        7.0568323684
  H         2.8775167591       10.5900716415        5.1366669163
  C         1.0315614692       10.8500720432        6.5107829410
  C         2.2994212554        9.9665838143        5.9723260566
  O         0.1599190220       10.0441662079        7.5832636317
  O         3.3070235373        9.8016154419        7.1741695595
  C         1.0233225431        9.3525653434        8.5192483768
  C         2.5539611938        9.2004177503        8.2801411660
  C         0.5302125655        8.9908965528        9.8851520406
  C         3.1502460578        8.4001766886        9.3699575748
  S         1.9426740490        8.0522120847       10.7855849219
  H         0.2238620492       10.9785780824        5.6767825274
  H         2.0499423836        8.8807617098        5.5403512312
  H        10.4920682423        9.8349343925        6.6970356724
  H        11.4538850698        8.4285212527        4.5154142074
  H         6.4899295659        6.3501749221       13.3486189374
  H        15.2856109485        2.6857189936       12.4172723573
  H        13.8176675276        5.0014070604       12.7590297743
  H         4.2302756945        4.9408909823       13.4599197251
  C         9.8003575138        9.2104444219        5.9392296861
  C        10.7135271079        7.9841606755        5.3099799883
  C         4.5949373924        8.0490114971        9.6637382330
  C        12.6755306172        5.8008176287        8.7893908294
  S         5.9986924432        8.5201769958        8.5111943949
  S        13.9946089284        6.2352153256        7.4990380769
  C         5.0242860185        6.9440780210       10.6277558593
  C        13.3533713121        5.0267188901        9.8839592622
  O         8.6864976838        8.4807610898        6.9229093532
  O         4.0907749391        6.3751685972       11.6556119325
  O        12.5392198389        4.5159231397       11.0058204772
  C        15.3377428052        5.5309136976        8.5166744610
  C         7.1897948881        7.2373590160        9.2714324798
  C        13.3875479010        4.0370712954       12.2184545759
  C         4.7372227801        5.1190139172       12.4097869944
  C        14.7802180951        4.9051498976        9.7154725305
  C         6.4433646435        6.5439494043       10.4509196424
  C        14.5421790786        3.1868657273       11.6472177052
  C         6.2990687185        5.3973305888       12.6836443713
  O        11.5920986562        7.5863302283        6.4779966377
  C         9.3061710800        7.5960084398        7.7938377681
  O         7.0961478597        5.5896417679       11.3480139228
  O        15.5206290825        4.2311047587       10.7850295125
  C        10.8088811804        7.2137228846        7.6565005969
  C         8.5949119871        6.9046630520        8.8820518314
  C        11.2497132257        6.2809094787        8.7527324299
  S         9.9048606013        5.9596416261       10.0265289185
  H         9.1684384340        9.9568493929        5.2276337192
  H        10.1168583123        7.0336815065        4.9929629927
  H        14.1045741122        2.4470322696       10.8912491356
  H         6.7387991034        4.4769922143       13.2343437432
  H        12.6039842508        3.4033571123       12.8581923628
  H         4.5966671890        4.2186109237       11.6706112236
  H        16.4283345817        5.3188177040        8.1846930713
  H        -0.5198221174        8.8074017009       10.1723964530
  O         6.5585500982        9.1488639458       12.4464042739
  O         7.8740506894        9.5515838149       12.4394993906
  H        12.6358711792       12.2742457186       11.3786603801
  H         9.4297465508        5.1287666051       14.2815867369
  H        11.1963035220       10.0015929003       12.1007381305
  H         8.7098820912        7.5957192156       14.9636284713
  H        12.6345337074       14.5149808373        7.1798649205
  H        12.3037716084       12.4374666970        8.7110188243
  H         6.7317196072       15.7972235302       11.6420388222
  H         9.2894431959        6.0859807736       18.2774516562
  H         7.9317774641        2.1491115263       14.6429891682
  H        11.0970721232        1.6856548032       11.4883326548
  H         7.7831192305        6.0293853403       20.3231684464
  H         9.1153988357        5.3754892688        3.0514913187
  H         3.7032478686       -0.4397986533        9.1301218148
  H         2.3608167325        2.4728216734        7.1628956721
  H        -1.2271467580        1.6907798655        6.7817327685
  H        -0.1557973294        0.7824173867        5.9774456379
  H         4.1753455300        3.8698482653        4.6771720652
  H         5.7149928242        2.8362283725        7.9697429400
  H         1.2745587144       -1.2795086922        9.1132881960
  H        -1.1557936342       -0.1194912558        9.1175303189
  H         7.8150783173       19.8519915789        5.3768738291
  H         5.1069198288       11.6050955660        6.7083717451
  H         9.7381532608       13.6585195464        9.8675872819
  H         8.0892821503       11.2733086940       11.3559696859
  H         7.7723944487       13.3647899855        7.7444958159
  H         4.9694488825       13.4571908865       15.2867204647
  H         3.0703774693       11.2942563690       11.9338429211
     165
 i =     5150, time =     2575.000, E =     -5831.4720064721
  H         4.6062232685        1.5956946954        7.8575847034
  O         4.8899654542        2.5205449288        7.4336193771
  H         4.3878129963        4.7213948037        7.3656460307
  H         4.5184162918        6.3166956886        7.3283973014
  O         3.8681016629        5.5622567513        7.0767647470
  H        12.4185369806       10.7580547732        9.3837759562
  O        12.3437428403       11.7833847705        9.5459432433
  H         8.4606617422        8.0083641719       13.6028930816
  O         8.6803395655        7.1013133235       14.0738208742
  H         3.4303236949       15.7246028226        4.4734743031
  H         3.3530151926       14.0553044492        4.8806720066
  O         2.9388898094       15.0063170464        5.0562670280
  H         9.6144115738       -4.9847207047       15.5951607369
  H         8.3929820128       -5.3680764966       16.5603899828
  O         9.2650636735       -5.7780825740       16.2285990180
  O        -1.1422205508        0.8716673595        6.1179622844
  H         7.7128365896        3.4602403122        7.6360859267
  H         7.6036287114        4.0125925870        9.2723651627
  O         7.1447684486        3.4973736291        8.5267169750
  H         7.7770927480       13.8394385464        6.4376083118
  O         8.5863106196       13.8273450258        7.1146028076
  H         5.1817371768       12.5903032267       11.8905580396
  H         5.7991238101       10.0359404935       12.2639701117
  O         5.2830885356       11.6458652613       12.3878105208
  H         4.8810008988        2.5429897920        5.6551145241
  O         4.6408392701        2.9828851451        4.7135624694
  H        11.0033540133       14.0423947680        8.3283752800
  O        12.0378535400       14.0720377130        8.1977354622
  H        10.5106687256        8.8824792825       11.0658142942
  O        11.2553209054        9.6110802083       11.2189605350
  H        10.0058633607        4.0402820001       15.2834843253
  O         9.0941402498        4.4007239374       14.9199242861
  H         8.1286165584        1.3041069131       13.2166730304
  O         7.4388994075        1.6354155465       13.9799879696
  H         8.7424478501       17.2255035881        6.0391167904
  H         8.8987489005       15.7482375401        6.8692428866
  O         9.3997184429       16.6551555871        6.6178375524
  H         8.4059542804        2.5584380271       10.5155053817
  H         9.0782144100        1.0655907592       10.4649988741
  O         8.5492824505        1.7326893532       11.1192597361
  H        11.8399117956        1.8164235532       10.3237086098
  O        11.7368760635        1.2672993887       11.1864146857
  H         9.8672417038       11.3210916310       13.0083049836
  H        11.2217935429       11.8526505802       13.9033360992
  O        10.3460925995       11.2849090154       13.9190010146
  H         5.2765687258       13.0526861190        7.8730259231
  O         5.5533249144       12.3665884872        7.1256869382
  H         0.5034367272        0.0638629377       12.6835369630
  H         1.9754397352       -0.5586168470       12.7340340723
  O         1.4836480077        0.3391385030       12.9101409250
  H        10.7599041449       14.5028428889       10.3759041248
  O         9.8644033628       14.5663159017        9.8491686400
  H         6.3794666560        6.2854024875       21.2734329948
  O         7.3085814394        6.6312334423       20.9427279554
  H        10.9007478938        2.1627405631        7.7480777161
  H        11.6797393796        3.4502227879        8.2159219264
  O        11.6366150414        2.4389584807        8.4481880590
  H        12.3120751435       14.0380778917       11.8383489706
  O        12.3717585473       13.0080166764       12.0128309030
  H         6.3627758951       13.6084872821       15.2181581333
  H         5.3622751174       11.9852436246       13.3928145635
  O         5.5885048910       12.9065003657       15.2073352845
  H         2.6585892111        0.8772283378        6.6362238609
  O         1.9432118677        1.3469529150        7.2225881265
  H         1.3372481292       11.2714482796       11.4521066916
  O         2.0700272068       11.8633031640       11.8895579423
  H         8.2642831396        6.3426001483        2.4659907267
  O         8.7540294036        6.2008928002        3.4135707714
  H         2.2504573154       -2.0182227501        9.8033646537
  O         2.1378876663       -1.6981674676        8.8148616039
  H         0.6452196153        0.6990332300        8.9173126354
  O        -0.1320666983        0.2854369867        9.4668475019
  H         4.8576797840        0.0784214013        9.8179393398
  O         4.6699792929       -0.1898371328        8.8245229535
  H         5.1661766307       16.2055989998       12.3707851494
  O         5.5888595303       15.6194990632       11.6310422482
  H         6.6342825454       18.3026267964        5.1572843618
  O         7.1552927406       19.0423813562        5.6691646129
  H         9.6440310487       11.4601927586       10.7224567421
  O         8.9381199517       12.0894619406       11.1427459721
  H         8.5337849403        5.4127300973       17.2811552169
  O         8.6898888939        5.3953221703       18.3149309989
  H         1.5093766894       11.7024817897        7.1703185931
  H         2.9653285940       10.2302415647        5.1561890059
  C         1.1105914615       10.7868206683        6.5208296605
  C         2.2341243546        9.8403327812        6.0115007561
  O         0.2488712772       10.0317790948        7.5768142731
  O         3.2181737480        9.6539061089        7.2409819461
  C         1.0992361155        9.4378564764        8.5685005746
  C         2.5553495376        9.1017306731        8.3305207107
  C         0.6495285483        8.8519132265        9.8460833689
  C         3.2299876051        8.3638324881        9.4436185055
  S         1.9768946975        8.0769043878       10.7746546739
  H         0.3413845783       11.1057405817        5.6873607339
  H         1.7864572495        8.7710041626        5.6991839581
  H        10.0894360731       10.1141405877        6.4681407704
  H        11.5756256379        8.6454476123        4.7249278732
  H         6.5211103046        6.4534359377       13.3390664928
  H        15.3353698360        2.4756769959       12.0764234517
  H        14.0161078052        4.9255683528       12.8108355178
  H         4.0751575666        5.1512457141       13.1843970572
  C         9.7239024334        9.1201159569        5.8999166564
  C        10.8157086365        8.0862570437        5.4284458397
  C         4.6598860262        7.9258436470        9.6084834994
  C        12.6410725918        5.7513905604        8.8162809921
  S         6.0591145308        8.4044337287        8.5116141542
  S        13.9125048714        6.3140630540        7.5508445285
  C         5.1542204421        6.9810365774       10.6295899376
  C        13.3525026084        5.0289083535        9.9292533069
  O         8.7426810140        8.4301203432        6.8208992708
  O         4.2414994129        6.4167384092       11.5131434930
  O        12.5955408748        4.6595737109       11.0961077291
  C        15.3269071838        5.4749722117        8.5523995838
  C         7.2293558079        7.2188452246        9.3247224316
  C        13.5108054894        4.0080909883       12.2144464904
  C         4.7906535577        5.2271246243       12.2382199590
  C        14.8146377245        4.8050548279        9.7450948407
  C         6.5170740365        6.5227004239       10.4746846393
  C        14.6231895441        3.1041372549       11.4017072870
  C         6.3486370079        5.4712870502       12.7184100755
  O        11.7092472803        7.5087591634        6.6343468335
  C         9.3392290292        7.6223122610        7.7342211536
  O         7.2330262665        5.7073144136       11.3399406064
  O        15.6123786781        4.0491003071       10.7579184768
  C        10.7875350683        7.0825296819        7.6508965131
  C         8.6941512950        7.0449804515        8.9667584860
  C        11.2830758092        6.2936729605        8.8076385788
  S         9.8160882284        6.0248476321       10.0407149872
  H         9.0763402885        9.3251352638        4.8939147856
  H        10.2853239626        7.1411689162        4.9906357392
  H        14.0959888306        2.4778413443       10.6114761181
  H         6.8779638936        4.5666685154       13.2084325604
  H        12.6710118514        3.3978454543       12.8156505189
  H         4.7583435138        4.2516500764       11.5769626685
  H        16.3708533215        5.8042674368        8.1595564238
  H        -0.2936463709        9.0272175134       10.3784691935
  O         6.4488512537        9.1786852814       12.4789628263
  O         7.8785997361        9.6453974968       12.3880922729
  H        12.0378545883       12.6308916897       11.0764957022
  H         9.4207415590        5.2011164276       14.4009603274
  H        11.4556048502        9.7404012114       12.2467602861
  H         9.1111815999        7.4066996998       15.0277278467
  H        12.2395799179       14.4294424787        7.2504327659
  H        12.3740425511       12.2721975529        8.6053471885
  H         6.5648926768       16.0237462719       11.5648213698
  H         9.1245800601        6.3209623755       18.5409437138
  H         7.9417279181        2.4425986991       14.3992667128
  H        10.7629122371        1.5246109767       11.4690037378
  H         7.4992169880        5.9423716374       20.1697513787
  H         9.7097253179        5.9852162788        3.0515962679
  H         3.6347968091       -0.4498787507        8.6859089018
  H         2.0917470380        2.3603371135        7.0500949775
  H        -1.4864122378        1.8611713105        6.2212837710
  H        -0.0915526639        0.9191942472        6.2304445192
  H         4.6059287025        4.0034218061        5.0911559729
  H         5.9046160945        2.6867233341        7.6794456722
  H         1.2968382977       -1.0994336949        8.9549407302
  H        -0.9705689661        0.1770919435        8.8678725171
  H         7.6477373728       19.6150696500        4.9602535399
  H         4.7540311396       11.7089004432        7.0920069748
  H         9.3273779454       13.8452429630       10.3733756269
  H         8.1906875254       11.4814181468       11.5615676877
  H         8.1382855388       13.5258185163        8.0061366854
  H         4.8492048955       13.5297038557       15.6116027878
  H         2.8585995770       11.1876308024       12.0684537812
     165
 i =     5200, time =     2600.000, E =     -5831.4740969790
  H         4.6369091637        1.5644462547        7.9343523321
  O         4.6762365717        2.5398754311        7.5160753837
  H         3.9247813624        4.4818130456        7.3646704548
  H         4.5278131010        5.9982475683        7.2900179002
  O         3.6661989639        5.4468101536        7.0613795683
  H        12.5424858824       10.7247203537        9.5119503456
  O        12.3768935199       11.7349100655        9.5585033571
  H         8.5379201097        7.5367166273       13.1869744270
  O         8.7345159271        7.1870409718       14.1534414294
  H         3.6500316838       15.2544275495        4.1672546476
  H         3.4378124418       14.0273285210        5.3164364575
  O         2.9994080357       14.8790009186        4.8903352685
  H         9.5192213924       -4.9564316396       15.6249090860
  H         8.5544993114       -5.5045749854       16.7683476149
  O         9.4566314391       -5.7341195725       16.2848696442
  O        -1.1086511387        0.8844644487        6.0876546900
  H         7.6232455210        3.3727566805        7.5614828530
  H         7.0821107038        4.4713815981        8.8979607610
  O         7.1263144590        3.4763733239        8.5255882826
  H         7.7319754751       13.2757148681        7.0196158170
  O         8.5967074038       13.8672613093        7.0983826443
  H         5.2777536132       12.6027357039       11.6454430860
  H         5.7476462737       10.1359860850       12.3748005018
  O         5.0582961970       11.8489870126       12.3606913846
  H         4.2337448084        2.5490686132        5.5647409801
  O         4.6837623528        3.0081293361        4.7558353421
  H        11.0479173032       14.1469520816        8.5362275453
  O        12.0371825228       14.0624732993        8.1898224436
  H        11.0242950795        8.5980590385       11.2671474206
  O        11.2604698516        9.6042632495       11.2873597709
  H        10.0243788961        4.1880090007       14.7558201535
  O         9.0284532575        4.3753036300       14.9150621282
  H         7.9474113304        1.4992095108       13.2400842571
  O         7.5120352215        1.7300096349       14.1059026987
  H         8.8261648183       17.4501619371        6.0394780318
  H         9.0785192954       15.8566492790        6.4553342564
  O         9.4478351547       16.8279281196        6.6226014116
  H         8.3808081982        2.4028950494       10.3896741296
  H         8.5206360706        0.7193854367       10.3845153086
  O         8.4485445412        1.5559795488       11.0341633974
  H        11.5560022531        1.7567093213       10.3275315167
  O        11.5798268643        1.3620368622       11.3012078046
  H         9.6717609882       11.5460367517       13.1539098354
  H        11.2183164539       11.8795507715       13.7424904801
  O        10.4184662565       11.2498252665       13.8241549605
  H         5.5048183596       13.1770297724        7.8343140149
  O         5.4156676943       12.3981360664        7.1284253317
  H         0.4766923179        0.5490016735       12.4158042480
  H         1.3774372975       -0.7666963036       12.6373859380
  O         1.3836541850        0.2643949347       12.8248266270
  H        10.4331700335       15.0052727842       10.5506838023
  O         9.6964186176       14.4091946145       10.0779811884
  H         6.5418038913        5.8378468549       21.3246230216
  O         7.1548220574        6.5082786444       20.8236805370
  H        10.6568424806        2.2826338957        7.8925693393
  H        11.8690835585        3.2908500785        8.0539652481
  O        11.5119642131        2.4408293548        8.5259332858
  H        12.4161449664       14.3232028460       11.7889412613
  O        12.2946719659       13.2887768711       11.8892723915
  H         5.9300015807       14.0353739600       15.0872171084
  H         5.2627485696       12.3649174409       13.2763343992
  O         5.5619460548       13.0993634760       15.3542071349
  H         2.0327762409        0.7234481198        6.3418588502
  O         1.8636888165        1.1967200673        7.2527216773
  H         1.1537152357       11.3998839846       11.9952154723
  O         1.9991015794       11.9714226522       11.7398948074
  H         8.6908895603        6.4189332312        2.3658481609
  O         8.9255802228        6.1865884491        3.3655173857
  H         2.2283214753       -2.2173270832        9.6225083390
  O         2.0690050189       -1.5998572519        8.7509939222
  H         0.4987694506        1.1677652961        9.2381654263
  O        -0.0462786731        0.3757506745        9.5785318042
  H         4.7228902054        0.0226714193        9.7215706467
  O         4.6821305460       -0.3917279564        8.7662091679
  H         5.1331547470       15.7497312025       12.4314899221
  O         5.4641411901       15.4210422354       11.4961361956
  H         6.2437300006       18.7914555050        5.5629468000
  O         7.2476906845       19.0547265749        5.7107377263
  H         9.7275170513       11.6883353963       10.4836260935
  O         9.0189058790       12.1543957752       11.0719096731
  H         8.7311092900        5.1532824397       17.1398181484
  O         8.7779555194        5.4921603413       18.1397615703
  H         1.5553525754       11.7797533495        7.0723113326
  H         2.9160233613       10.1248428951        5.1307404355
  C         1.1179569639       10.7772208303        6.5224978177
  C         2.2589501710        9.7338103987        6.0485602607
  O         0.2949974911       10.0482235043        7.6435515067
  O         3.3482403944        9.3923264385        7.1300676164
  C         1.1247622716        9.3912244775        8.5893245184
  C         2.6355100990        9.1956346239        8.3818485757
  C         0.5931109114        8.8928169713        9.8782929286
  C         3.2990664880        8.4633379065        9.4998846989
  S         1.9738583942        8.0339718053       10.8690595452
  H         0.3223485549       11.0333107156        5.6857160931
  H         1.7526220412        8.6863730739        5.7634129976
  H         9.9830634556       10.0677060345        6.3497944049
  H        11.9765156803        8.7730528630        5.0289523155
  H         6.3879992326        6.5033888480       13.2884985727
  H        15.4291084208        2.6753625032       12.2040432189
  H        14.1788330616        4.7216945325       12.7950292734
  H         4.2145014510        4.9413709626       13.1259130575
  C         9.6878280661        9.0904613656        5.7531528369
  C        11.0280712298        8.1820209688        5.3984544863
  C         4.6780616663        7.8652537452        9.5051792720
  C        12.6032825755        5.8210259322        8.9921247232
  S         6.1387219737        8.3719707341        8.3558799612
  S        13.9952547471        6.3222324498        7.6492730163
  C         5.1676055856        6.9184186293       10.5524766083
  C        13.3126697046        5.0528022818       10.0472088433
  O         8.6642179611        8.3611122701        6.7824120994
  O         4.2745991346        6.4727872620       11.5551821925
  O        12.6226129048        4.7602558012       11.2491771663
  C        15.2951036582        5.4245453356        8.5489452325
  C         7.2948756285        7.2516136015        9.3947715287
  C        13.6295780711        3.8853477303       12.1186161708
  C         4.9401713623        5.1155907184       12.2021984325
  C        14.7912171128        4.8194594593        9.7705486397
  C         6.6529496393        6.6362099848       10.5927011129
  C        14.7000144646        2.9730506625       11.3534944137
  C         6.3648804823        5.4958589182       12.6778941295
  O        11.6276824832        7.5312590680        6.7106364101
  C         9.3308538916        7.5985621484        7.7422812995
  O         7.3501553227        5.6703507192       11.4426750559
  O        15.6985194601        3.9754110334       10.5123918780
  C        10.7866883063        7.1609620078        7.7191624138
  C         8.7342231614        7.2118696673        9.0329544074
  C        11.2661317814        6.2246805090        8.7667896703
  S         9.8486296677        6.0515946240       10.0463285619
  H         9.0172317241        9.1886209777        4.7617470018
  H        10.7077480923        7.2934475664        4.7038387691
  H        14.2988853704        2.1449914686       10.6997894267
  H         6.8956124127        4.6609688211       13.2620106629
  H        12.8906865659        3.1535595941       12.7454606056
  H         4.9464420884        4.2252244421       11.4284707728
  H        16.2413985071        5.3513361489        7.8906172890
  H        -0.4722270938        8.8795312860       10.1409836993
  O         6.4092356218        9.2042763321       12.4675105060
  O         7.8228113543        9.6334647952       12.3375034588
  H        12.8162807796       12.9383791584       11.0310268608
  H         8.9881715178        5.3452119584       14.5402327486
  H        11.2770431174       10.0142040255       12.2496933154
  H         8.8991941791        7.9779240749       14.8341641544
  H        12.2579103249       14.7628462855        7.4488288309
  H        12.7534713275       12.0977605201        8.6810986485
  H         6.3174971026       16.0400605514       11.4063411966
  H         9.2551895491        6.4142911428       18.0962142153
  H         7.8068934928        2.6780792821       14.3035169087
  H        10.7822040446        1.8623512127       11.7206372890
  H         7.2316175300        5.9908710732       19.9184583297
  H         9.9389294118        5.9908929971        3.2618769258
  H         3.7192621050       -0.8214648868        8.6531925251
  H         2.4464653869        2.0655524057        7.2327438111
  H        -1.8089517051        1.6276220132        6.0674348056
  H        -0.2233779242        1.2546603466        6.5424983228
  H         4.0393699463        3.7934470468        4.5738769469
  H         5.3735970610        3.0973292115        8.0388110836
  H         1.2325360279       -1.0162110450        8.9748578861
  H        -0.8551602881        0.2233320112        8.9564680361
  H         7.6168645587       19.5218727702        4.8560950039
  H         5.0091418642       11.6106946170        7.6796821364
  H         9.5678845232       13.6085629526       10.7377890127
  H         8.2697393787       11.5058828730       11.2848951968
  H         8.8470729659       13.8928064797        8.0989431568
  H         4.6569575670       13.4612765905       15.6703031759
  H         2.7776386441       11.5162796709       12.2399576832
     165
 i =     5250, time =     2625.000, E =     -5831.4822591677
  H         4.5361481667        1.4072135158        7.9073456418
  O         4.3755692437        2.4450244997        7.7201509068
  H         3.5464111936        4.3988095233        7.5596351368
  H         4.4027080525        5.6866657758        7.0858654140
  O         3.4240683941        5.3230461084        7.0534926897
  H        12.7726644468       10.6278820979        9.6024383345
  O        12.3971620923       11.5998504401        9.5773232265
  H         9.0221954929        7.5108503898       13.2466618837
  O         8.7887450207        7.2892665813       14.2198893119
  H         3.7036150364       15.2509737464        4.1540288264
  H         3.6712519756       14.5008074348        5.5584095259
  O         3.0969458079       14.6672675927        4.7380949935
  H        10.1957371217       -4.8871188059       16.0216326757
  H         8.9339204179       -5.3408071954       16.9492972220
  O         9.5856983490       -5.6998469909       16.2416102032
  O        -1.0933106333        0.8965454733        6.1201465455
  H         7.5567616409        3.4474116900        7.6846477432
  H         6.8343303737        4.5119126592        8.8744328144
  O         7.1850819735        3.5713251263        8.6368477531
  H         7.9724861576       13.1577105938        7.4574141456
  O         8.5837562358       13.8922034112        7.1002522890
  H         5.3010573126       12.6225707289       11.6731704481
  H         5.7511162112       10.2921729204       12.4133618063
  O         4.8604974672       12.0490226532       12.3781390726
  H         4.4657907333        3.0303301303        5.7054906078
  O         4.6789696538        3.0666021061        4.6857671717
  H        11.4718530158       14.1757953599        8.8752188680
  O        12.1700908977       14.1351527655        8.1127918927
  H        11.3118194915        8.6039049706       11.7255674897
  O        11.2730469138        9.5459736520       11.3401129145
  H         9.8946225944        4.2986626699       14.5060306395
  O         8.9407434847        4.3961983915       14.9127821587
  H         7.6539867122        2.0532035995       13.1854197179
  O         7.5418950337        1.8196888304       14.1860310013
  H         8.7654982794       17.5216370534        6.0309641377
  H         9.0600672553       16.0306711181        6.6866005127
  O         9.4575204099       16.9855966737        6.5797377417
  H         7.8061870266        1.9674559599       10.1407191933
  H         8.8061608242        0.7440678273       10.6627937220
  O         8.1800863726        1.5437008723       10.9925637096
  H        11.5007645711        2.0503648137       10.4718869964
  O        11.4398644545        1.5033756537       11.3911274515
  H         9.6230883735       11.6144753346       13.3584312454
  H        11.2413478832       11.9771255504       13.6790828129
  O        10.5118524967       11.2274035463       13.6877724995
  H         5.0128628038       13.1707105538        7.7671512407
  O         5.3386707681       12.3975217846        7.1134121712
  H         0.7582321070        0.3341382560       11.8058652902
  H         1.5182898602       -0.8604637311       12.5275180225
  O         1.2457697627        0.1327239217       12.7121982435
  H        10.4930740514       14.6584397108       10.7282645601
  O         9.6217194229       14.4404476500       10.1495599448
  H         6.4581210136        5.4833772339       20.7884159591
  O         7.0281593041        6.3528870228       20.7172213727
  H        10.6147545514        2.5987879024        7.9237197659
  H        11.8347582619        3.4149264534        8.6096928202
  O        11.4227116801        2.4391791883        8.5940609044
  H        12.5859040294       14.5389090791       11.6951604962
  O        12.2350603532       13.5896390731       11.8946858113
  H         5.8022876088       14.2926189589       15.5946189227
  H         5.0944331526       12.5665927762       13.2764716742
  O         5.5207740570       13.3158286520       15.3558135414
  H         1.8807002487        0.7812229611        6.2973738581
  O         1.6998081392        1.1141017109        7.2832645749
  H         1.4759262853       11.4116610487       12.1887156776
  O         1.8926660643       12.1330318930       11.5963791232
  H         8.3859880598        6.2170436752        2.5577614931
  O         9.1229876766        6.1702090898        3.2976805374
  H         1.7413440683       -2.3208975637        9.4243611841
  O         1.9996585407       -1.5935708090        8.7357738222
  H         0.3944029481        0.8054415856        8.7182241015
  O         0.0088539520        0.4351921501        9.6338977268
  H         5.0860851048       -0.5480457417        9.6612143927
  O         4.6258096358       -0.4658018134        8.7137784659
  H         4.9343880371       15.4143582066       12.2878735890
  O         5.3847377937       15.2277172577       11.3750002508
  H         6.5563427287       18.8817500455        5.0470439758
  O         7.3689053015       19.0787862439        5.6884773421
  H         9.9701298975       11.3663237324       10.9264535296
  O         9.0890462758       11.9105667272       11.0519556084
  H         8.8892086854        4.7244094777       17.4704546203
  O         8.8432141576        5.6298563660       17.9459657587
  H         1.8065846443       11.6985488501        6.9577098351
  H         2.9579156698       10.2551166263        5.1718289619
  C         1.2375646990       10.6885528314        6.5648842974
  C         2.3136621714        9.6325461231        5.9677356758
  O         0.3043481300       10.0760155279        7.6951181634
  O         3.3245093873        9.2794391426        7.1173452841
  C         1.1898731972        9.4470938401        8.6409178538
  C         2.6529445504        9.1282667723        8.3991311224
  C         0.7341263020        8.8830889935        9.9116618586
  C         3.3492327195        8.4336626012        9.5395604268
  S         1.9674735427        8.0374873849       10.9024934901
  H         0.4648261584       10.9613265167        5.7094778145
  H         1.9138468070        8.6177562722        5.5062794575
  H        10.0253617205       10.0198010562        6.2948684427
  H        11.7934362936        9.0772947408        5.0004806797
  H         6.4705479517        6.3585270864       13.5064492018
  H        15.6020518235        2.5141878520       12.1377113015
  H        14.0750402245        4.6414533109       13.1362445300
  H         4.1642322957        4.6388900686       13.0118410397
  C         9.6800067579        9.0573084611        5.7365513163
  C        11.0316748293        8.2658800806        5.3994270230
  C         4.6784882854        7.8799772064        9.5751646632
  C        12.7100903796        5.9923833498        8.9797279194
  S         6.1207646338        8.3029692444        8.2700829356
  S        14.0177952497        6.3590492617        7.7013005233
  C         5.1691060762        6.9375661821       10.6024526720
  C        13.4299914966        5.1726899916       10.1251680730
  O         8.6939403937        8.2874955883        6.6548368820
  O         4.3180843317        6.3311224434       11.6468718550
  O        12.7809798406        4.6214328037       11.3234070539
  C        15.3103228677        5.3010894373        8.4838587782
  C         7.3497088382        7.4152118259        9.4263631220
  C        13.7431388147        3.8146174384       12.3188978888
  C         4.9630374117        5.0702570932       12.2287851576
  C        14.7803326205        4.7479727555        9.7101768805
  C         6.6281313624        6.6552458505       10.4713970505
  C        14.8014775840        3.0282275931       11.4712821294
  C         6.4183298308        5.4220514169       12.7809682971
  O        11.7420350858        7.6762586753        6.6181321091
  C         9.3834233513        7.6640436806        7.8153510539
  O         7.3047935009        5.8471858404       11.4742760111
  O        15.5975916639        3.8322259458       10.3981192276
  C        10.8287471423        7.1971081237        7.6272229018
  C         8.7068170861        7.1225192646        9.0573916278
  C        11.2960111031        6.3940937185        8.8147124235
  S         9.9523377307        6.0540209256       10.0860802279
  H         9.1255616613        9.1531104710        4.6856383087
  H        10.8365979394        7.4348085744        4.5893123962
  H        14.2108085264        2.3176746756       10.8259461702
  H         7.0684436844        4.5548871583       13.1714409452
  H        13.0487560730        2.9397377812       12.8040342888
  H         5.0669144459        4.3140906267       11.3231840202
  H        16.4315369233        5.3650446680        8.1787240455
  H        -0.3071543159        8.9440129515       10.2420450848
  O         6.3687546641        9.3039039289       12.4374509196
  O         7.7291506213        9.5647846341       12.2644476476
  H        12.5613718210       13.0455872430       11.0684681534
  H         8.7918690204        5.4448161832       14.8420510579
  H        10.9875627651       10.1540729260       12.1232906592
  H         9.0416670664        8.0294901724       14.8435532418
  H        12.0939717415       15.0025893258        7.5450210505
  H        12.6311861191       11.8926798583        8.5994704711
  H         6.3648657558       15.5827426380       11.5846260152
  H         9.4954480942        6.2408290122       17.4385585060
  H         8.1437337310        2.4907006665       14.7074204156
  H        10.4600384435        1.7792844517       11.6484066389
  H         7.6701859186        6.0503476762       19.9480524439
  H         9.5562920680        5.2523141635        3.0661241064
  H         3.6137527046       -0.7271529946        8.9508574684
  H         2.5292341762        1.5715571547        7.6582218612
  H        -1.9089385826        1.4885554109        5.8297052992
  H        -0.3875311190        1.4911339810        6.5398985472
  H         3.7039586766        3.1215982856        4.3681374242
  H         5.3445806198        2.7320316999        7.9115526052
  H         1.3853394506       -0.7653995881        9.0122188060
  H        -0.8345086663       -0.1120289422        9.3165268608
  H         7.9212254650       19.8696709071        5.2775377286
  H         5.4006287745       11.5847831909        7.7582267087
  H         9.3591218941       13.4458602838       10.4837582684
  H         8.2919754208       11.2560658784       11.1946758227
  H         9.2280828150       14.1280202171        7.9045303217
  H         4.6412094686       13.3432283466       15.9441706905
  H         2.8894317402       12.1614004940       11.9296010653
     165
 i =     5300, time =     2650.000, E =     -5831.5004818288
  H         4.3882249139        1.2648678677        8.2094827096
  O         4.2433561152        2.2843927196        7.9439107571
  H         3.4997419568        4.3383293748        7.5466528579
  H         4.0949705322        5.6547409359        6.9163286591
  O         3.1804510444        5.1997759488        7.0758791134
  H        12.4976788606       10.4755132946        9.6344010505
  O        12.3922128413       11.5134226653        9.6123026747
  H         8.5653439652        7.8608143632       13.4458034945
  O         8.8581089510        7.3529563221       14.2901087660
  H         3.6800505288       15.3795833547        4.3482260956
  H         3.9938846132       14.0085585986        5.2036357632
  O         3.2094293359       14.5083320398        4.6858811068
  H        10.2625229587       -4.9676238231       15.5888905851
  H         9.2182308991       -5.0791984679       16.8834086363
  O         9.7466272174       -5.6714248317       16.2106183318
  O        -1.1376869924        0.9406759187        6.1713775840
  H         7.7801154877        3.6739569403        7.9769251742
  H         7.2863206123        4.4761728590        9.3296453367
  O         7.1387090035        3.6658803663        8.7426150894
  H         7.5774036033       13.7339509545        7.2198064483
  O         8.6181348746       13.9645946795        7.1261858877
  H         5.1859954230       13.1176080133       11.9692488641
  H         5.7801344530       10.4413468762       12.1819797848
  O         4.7526765048       12.2459633042       12.4163305057
  H         4.4239982282        2.9487923510        5.6351227214
  O         4.6840729343        3.0600443855        4.6232542373
  H        11.5130127488       14.5047389761        8.6540287539
  O        12.3504069336       14.2112901159        8.1076024325
  H        11.1072230676        8.4255656912       11.5446827691
  O        11.3268595464        9.4484364781       11.4320105721
  H         9.8159673308        4.2195155985       14.4441468834
  O         8.9206016641        4.4686094571       14.9406132527
  H         7.9390231022        2.0292774222       13.2167541127
  O         7.5281518176        1.8678341690       14.2248202729
  H         8.7552247753       17.7766400293        6.0619227003
  H         8.9749236992       16.1652361093        6.6558364369
  O         9.4051190499       17.1000407046        6.5178672048
  H         7.7934874430        2.3428342964       10.2834684083
  H         8.3200483351        0.8035822162       10.6278461956
  O         7.7633685946        1.6033803789       11.0136991267
  H        11.1026112621        1.7717156613       10.4208128855
  O        11.3067695714        1.7177172365       11.4806170783
  H         9.7855798543       11.2925251572       13.0316524749
  H        11.2352796273       12.0373152107       13.2239080784
  O        10.6571432538       11.2521915076       13.6299483419
  H         5.1851632857       12.9311572269        7.8856246532
  O         5.3583652162       12.3186622906        7.0423942013
  H         1.2869287298       -0.0214951948       11.4835342988
  H         1.4041156126       -0.9669115160       12.8030316560
  O         1.1117457496       -0.0170569155       12.5048686174
  H        10.2376227892       14.1731841065       11.0415235082
  O         9.7159428136       14.4642557036       10.1505991908
  H         6.3272014236        5.6650149869       19.9981878949
  O         6.9984080803        6.1310376375       20.6409468199
  H        10.5827784380        2.4788948421        8.0197384058
  H        11.5866795728        3.5021855786        8.7785735129
  O        11.4147353802        2.4935832149        8.6836536739
  H        12.5798484319       14.7271148252       11.7571648224
  O        12.1253255675       13.8012032179       11.9035677674
  H         5.9278713292       14.4011086649       15.6098504727
  H         4.8137574038       12.4227828649       13.4208197883
  O         5.4423367447       13.5245407087       15.2974373046
  H         1.9938555470        0.5046254613        6.5585692063
  O         1.4825951045        1.0609839401        7.2803952324
  H         1.6261224153       11.3089728968       11.7513894109
  O         1.8299775143       12.3128717442       11.5002855506
  H         8.4151999444        6.5326082658        2.7980221540
  O         9.2406563593        6.0649402247        3.2337066888
  H         1.8458425185       -2.2335193709        9.6190282312
  O         1.9662134951       -1.6759341591        8.7659912004
  H        -0.1252028279        0.8829920341        8.6335751679
  O        -0.0153780609        0.4116274049        9.5836894391
  H         4.6977484699       -0.0487239181        9.6337536191
  O         4.4870657751       -0.4555492020        8.6524494492
  H         4.7129110335       15.4486306755       11.9663842438
  O         5.4052594617       14.9823713396       11.3317800148
  H         7.0551948338       18.8687998278        4.6996616400
  O         7.5075040387       19.1523339769        5.6007713360
  H         9.8777932537       11.1626317241       10.4304397095
  O         9.1510242651       11.5675707006       11.0493394889
  H         8.8275694095        4.7844984509       17.4118285907
  O         8.9063008316        5.7552531303       17.7809243177
  H         1.8313761540       11.7252036422        6.8473187609
  H         3.0526197681       10.0360407971        5.1165264365
  C         1.2888217066       10.7075649941        6.5340164573
  C         2.3584986861        9.6273098779        5.9962112327
  O         0.4464390853       10.0890886514        7.6511581198
  O         3.3186293004        9.2146386734        7.1734126431
  C         1.2058306689        9.4260199601        8.6618171732
  C         2.6016343519        8.9751841851        8.3897606892
  C         0.6646566308        8.9727569917        9.9615392015
  C         3.2737625929        8.2974201368        9.5095131317
  S         2.0631613404        8.0700624095       10.8931045659
  H         0.5147714979       10.9599685591        5.6651666228
  H         1.8186499884        8.6289610586        5.7277614933
  H         9.9823435781       10.0542564516        6.4296940706
  H        11.7109519394        8.9393601389        4.6899536175
  H         6.4833728134        6.2270981687       13.5410304865
  H        15.6649488567        2.4818166484       12.3330983719
  H        14.4464808572        4.8104645291       12.8434316138
  H         4.3993517174        4.7213126444       13.1972061041
  C         9.6225148824        9.1636895741        5.7900511340
  C        10.9655067916        8.2966159624        5.3325443185
  C         4.6313727636        7.8837462688        9.6135381398
  C        12.8818669646        6.0838836285        9.1640992581
  S         5.9814089440        8.2146079288        8.3565841768
  S        14.0579584015        6.4230850607        7.6648413580
  C         5.1560177642        6.9732596870       10.6573662712
  C        13.5006733192        5.0333846443       10.1474675150
  O         8.7496863460        8.1798762751        6.6772111589
  O         4.3241717468        6.3062121566       11.6113476257
  O        12.7938487502        4.6192665793       11.3108170832
  C        15.2822590659        5.3356675233        8.4052375128
  C         7.3654263574        7.2261541539        9.3909156564
  C        13.7903512926        3.9258434544       12.3485139019
  C         5.0424300089        4.9788523120       12.2194019074
  C        14.8717744859        4.6475306772        9.6753314248
  C         6.6440174778        6.7376130121       10.5728676607
  C        14.8408001099        2.8704090325       11.5998295516
  C         6.5332762891        5.3735091261       12.7087837873
  O        11.8008438011        7.7883110320        6.6277952210
  C         9.4904060006        7.4942903495        7.6978289858
  O         7.3719066261        5.9888102165       11.5735450173
  O        15.6461324558        3.7198848421       10.5360070966
  C        10.9865434465        7.3380414571        7.6911847090
  C         8.7601792417        7.1154002216        8.9533159203
  C        11.5010939672        6.5963078393        8.9329031142
  S        10.0381004286        6.1367592888       10.0457546211
  H         8.9416585874        9.3140414068        4.8341072832
  H        10.6134926119        7.3468531850        4.7366264350
  H        14.3562314587        2.0625200083       10.9795973878
  H         7.1483188334        4.4705145067       13.1082779962
  H        13.0542462289        3.4448767195       13.1684669474
  H         4.8216313921        4.1866613374       11.3811306419
  H        16.2872593096        5.0478518508        7.9496061267
  H        -0.2729238197        9.2089670512       10.4749725665
  O         6.2091403188        9.4073331980       12.4519476110
  O         7.7059321303        9.4905690562       12.1415419873
  H        12.5661308649       13.1970503975       11.1986476588
  H         8.7047362774        5.5136576863       14.6809423427
  H        11.2912526808        9.8239481161       12.3962567392
  H         9.0149456729        8.0405197859       15.0169270543
  H        12.8018610585       15.0353941533        7.6766183594
  H        12.8488231512       11.7925335310        8.7025046266
  H         6.1892054966       15.6806260549       11.4930710660
  H         9.5260035071        6.2265396589       17.0922157723
  H         7.8052993344        2.7126259647       14.8152113488
  H        10.3336287652        1.5294679920       11.8294778300
  H         7.7214747310        6.3824868048       19.9221242250
  H         9.1850092062        5.1335076912        2.7853829595
  H         3.4662181358       -0.7425906799        8.8227664331
  H         2.0584061647        1.9073691903        7.5107730237
  H        -1.7591944048        1.3718249689        5.4921622825
  H        -0.3372048624        1.5751161444        6.4209604547
  H         3.7139522600        3.3151296877        4.2370836392
  H         5.0908154876        2.6958822178        8.3911183894
  H         1.2750103122       -0.8706141024        8.8900897080
  H        -0.9143876056       -0.1705632022        9.5542267716
  H         7.9193657823       20.0780431385        5.3952467427
  H         5.2633995743       11.3664441495        7.4359440970
  H         8.9585424177       13.7161305432       10.1202822407
  H         8.4675832088       10.8011123271       11.3919796578
  H         9.0585659573       13.3838494925        7.8615998945
  H         4.9461689824       13.3142651846       16.1814522157
  H         2.8752629305       12.2999107365       11.4846099731
     165
 i =     5350, time =     2675.000, E =     -5831.4798223713
  H         4.1802138315        1.1880103871        8.3517749041
  O         4.1639730669        2.2505418668        8.1122466041
  H         3.6080191826        4.2532037342        7.3936814096
  H         3.7382446979        5.7288859023        6.7743253195
  O         3.0218260577        5.0454464165        7.0859799951
  H        12.4278048154       10.4693943960        9.8092513597
  O        12.3488296702       11.4916541848        9.6715081995
  H         7.9943117844        7.7072434400       13.8638719376
  O         8.9008679133        7.4287800816       14.3096962704
  H         4.0005149647       15.2069653342        4.5779204442
  H         3.9935327552       13.5804802933        4.6771336350
  O         3.3332418173       14.3939774671        4.7398406525
  H        10.1190908334       -5.0976893587       15.2606532829
  H         9.3472990225       -4.9784605481       16.7322137662
  O         9.9472082114       -5.5997757994       16.1443614071
  O        -1.2273016328        0.9994043462        6.2117030677
  H         7.5780926984        3.4065161077        8.0274823382
  H         7.7162002679        4.5713821108        9.2418957415
  O         7.0793363123        3.7551917641        8.9420066873
  H         7.7065921723       13.6401641504        6.7347182942
  O         8.5720212227       14.0590986391        7.1365759804
  H         5.1874380055       13.3420226394       12.1381407178
  H         5.9409584440       10.6999049583       12.2276202863
  O         4.7113538154       12.4102539047       12.4489386715
  H         4.4457510953        2.8042094509        5.6050633302
  O         4.6779958260        2.9837184883        4.5740624978
  H        11.6241515190       14.7543984118        8.2560340478
  O        12.5585527526       14.2970801034        8.1911919213
  H        10.8529510205        8.3819892411       11.4644121621
  O        11.4390987294        9.2309006589       11.4651823770
  H         9.7452187789        4.0600447537       14.5972831504
  O         8.9334905695        4.5774113995       14.9509210815
  H         7.7873729193        1.6513704188       13.3213836321
  O         7.4737413671        1.8944569760       14.2546293399
  H         8.7512203666       17.7965808466        5.9047245466
  H         9.0935080137       16.1920393086        6.5588927963
  O         9.3683844310       17.1967907617        6.5225582734
  H         7.2357720242        2.3592288829       10.2455336344
  H         8.2757672014        1.1373270504       10.7723207833
  O         7.4054300195        1.6544408147       11.0325562767
  H        10.9749809480        2.1001118388       10.5846853106
  O        11.1994571650        1.9489591784       11.6249246728
  H        10.2186386799       11.6058390288       12.7378718374
  H        11.3062004122       12.1800093482       13.7832409281
  O        10.8142484924       11.2937518068       13.5815982305
  H         4.9391455247       12.8331473392        7.6349968265
  O         5.4455643688       12.2330480494        6.9432183525
  H         0.9089111186       -0.2755259392       11.2903865166
  H         0.7149835680       -0.9816258764       12.7359822038
  O         1.0335842400       -0.0899721065       12.3079612284
  H        10.6784062140       14.1251018776       10.5716573095
  O         9.7257733344       14.4472051107       10.1843525804
  H         6.1578041496        5.9879945022       19.9883920074
  O         7.0476783922        5.9245005620       20.5201344149
  H        10.8770290023        2.3518705421        7.8588170937
  H        11.3175125188        3.5782348068        8.8350958611
  O        11.3903465350        2.5399209939        8.7570556341
  H        12.1638620835       14.9345584183       11.8976108905
  O        11.9613174160       13.9005726210       11.9131850575
  H         6.0098965287       14.4429432297       14.9353328195
  H         4.6580963998       12.4460283664       13.5035779044
  O         5.3439171099       13.7012741496       15.2321249061
  H         1.8204464311        0.3496824559        6.6169789323
  O         1.3479589944        1.0861886709        7.1791294451
  H         1.5403976947       11.4444231655       11.0295469805
  O         1.8534014414       12.3686245761       11.4066998679
  H         8.6502819271        6.6396269789        2.6717797950
  O         9.2361712507        5.9451482785        3.1944314233
  H         2.0593540536       -1.9710891375        9.7941658586
  O         1.9121814984       -1.7772948089        8.7660419782
  H         0.0473992487        0.8849021222        8.7141562423
  O        -0.1619707432        0.2904748538        9.5353578169
  H         4.6731596742       -0.6738939565        9.5786453863
  O         4.3265881681       -0.4141658263        8.6144038279
  H         4.6279828249       15.4070158580       11.6994606319
  O         5.3922879171       14.7862145443       11.3663832557
  H         6.6743906442       19.1136026425        5.2342261783
  O         7.6630790141       19.2811019273        5.4848200152
  H        10.0756145940       10.8645250021       10.6226734530
  O         9.2081776630       11.3443784273       10.9519529540
  H         8.7543299505        5.1410554871       16.9427592768
  O         8.9519541019        5.8854496205       17.6699397101
  H         1.9908256351       11.6267058215        6.9807420700
  H         3.1175723343        9.9522566327        5.1425544222
  C         1.3664237950       10.7542743685        6.4788090419
  C         2.3915293231        9.6013019203        6.0213890524
  O         0.3518773255       10.1418961707        7.6439726566
  O         3.3595252523        9.2071635698        7.1509669411
  C         1.1682504326        9.3720077647        8.5741736589
  C         2.5837868309        8.9244637565        8.3455455785
  C         0.7755127706        9.1282746274       10.0192967149
  C         3.2341813006        8.1320000034        9.4827335083
  S         2.0265825466        8.1209583206       10.9427959667
  H         0.7510636754       11.2190456682        5.6049602385
  H         1.7863525188        8.6569595168        5.7556486521
  H        10.0896808452        9.8754798789        6.7217164196
  H        11.5269299736        8.8931727219        4.6023199831
  H         6.6518517817        6.1333191902       13.6460844053
  H        15.4937515398        2.5536365598       12.4183009727
  H        14.5530956667        4.9418374046       12.7700485394
  H         4.4384505903        4.5162583975       13.0540679053
  C         9.6684182591        9.1236104503        5.9319875218
  C        10.9189162888        8.2598357637        5.3794542332
  C         4.6349229475        7.6556798760        9.6630397072
  C        12.9214504950        6.1308994308        9.1109984258
  S         5.9561569624        8.1476801946        8.4011903956
  S        14.1681690402        6.3927534959        7.7549436164
  C         5.2836944037        6.8755899363       10.7747580629
  C        13.4548002499        5.1143903465       10.0880612571
  O         8.7360093535        8.1142210541        6.6696216306
  O         4.3762806040        6.2819812599       11.6782229799
  O        12.8206717524        4.6506903659       11.2159152036
  C        15.3766073284        5.1049054139        8.5148040689
  C         7.2706416788        7.1371810686        9.2752830791
  C        13.8964141949        4.1120232376       12.2674180847
  C         5.0982539381        5.0074687918       12.1783215430
  C        14.9080846193        4.5842156530        9.7505625695
  C         6.7788863633        6.7217444661       10.6469651377
  C        14.7616982321        2.9883454066       11.6078114794
  C         6.5409692175        5.3822838485       12.7344075615
  O        11.7781970074        7.9448580043        6.6628754087
  C         9.5199895225        7.5405879004        7.7274132815
  O         7.5676304827        6.0071510119       11.6096962042
  O        15.7375304945        3.6532362465       10.5462613214
  C        10.9902138817        7.4809774673        7.7483487192
  C         8.7805955663        6.9769525933        8.9022279244
  C        11.5835214581        6.7514737787        8.9297472681
  S        10.1148828729        6.2452761888       10.0720728205
  H         9.0034749473        9.4903233774        5.0240018045
  H        10.5241036126        7.2900240221        4.8353939952
  H        14.1515137081        2.1881488217       11.0584329647
  H         6.9567238730        4.3296724851       12.9748674009
  H        13.1661972405        3.6154260160       13.0769877607
  H         5.1416542378        4.2488155791       11.2637678372
  H        16.4527723465        5.0033124369        8.1397372269
  H        -0.2304455622        9.1090639343       10.4571724975
  O         6.1456723633        9.5640175082       12.4229806686
  O         7.5056225169        9.2991516438       12.0875008736
  H        12.6897125755       13.5215470820       11.2357617878
  H         9.0103038889        5.6615934171       14.6808547243
  H        11.4662464870        9.5029676630       12.5124771931
  H         9.0166930434        7.9887650781       15.2032911229
  H        12.9340530252       14.5306198431        7.2421458782
  H        12.8915772750       11.6359360244        8.8245327670
  H         6.0880632378       15.4930214552       10.9875394042
  H         9.4344452790        6.6263953067       17.1272836655
  H         7.7662699919        2.8943507152       14.4121696070
  H        10.4154458886        1.3170057628       11.8623612204
  H         7.7594595164        6.2135506812       19.8043542225
  H         9.4248825639        5.2136898161        2.4763010920
  H         3.3985187533       -0.9845217042        8.5411349479
  H         2.1018806637        1.7351380323        7.4737472105
  H        -1.7811687822        1.4627258079        5.4517790651
  H        -0.2017897530        1.0471785597        6.0068745291
  H         4.1916003081        3.8671666634        4.4827058766
  H         5.0553659409        2.5434924608        8.6091095991
  H         1.1352888064       -1.0793599479        8.7602787925
  H        -1.1584290011        0.0306005321        9.2004516365
  H         8.0856074858       19.6912652338        4.6019012381
  H         5.0506994082       11.2832625946        7.1464264474
  H         9.2694004361       13.5050452411       10.1907783443
  H         8.4253416441       10.6112698292       10.9737012993
  H         9.0107510875       13.2180639400        7.5796289141
  H         5.5007213591       13.7176045274       16.2523153017
  H         2.5985788943       12.1316935614       12.0847880279
     165
 i =     5400, time =     2700.000, E =     -5831.4739829774
  H         4.4718661884        1.3145615306        8.1676143582
  O         4.1173650766        2.3333292904        8.2184501460
  H         3.5602657369        4.1106323556        7.5006342348
  H         3.5415155579        5.7262435979        7.3084062184
  O         3.0371689500        4.8749003688        6.9699195854
  H        12.6556704483       10.5568775286       10.0170537860
  O        12.2791364576       11.4938195278        9.7763654223
  H         8.2759310454        7.9316205706       13.6303118141
  O         8.9220011608        7.4711051271       14.3256065111
  H         4.1218385384       14.9413096088        4.4269618434
  H         4.0532823417       13.5243949789        5.1209057239
  O         3.4462915245       14.3048655815        4.8413210655
  H        10.5070357359       -4.8150768218       15.3553594393
  H         9.5619545309       -5.0179628727       16.6971859503
  O        10.1187017503       -5.4998175281       16.0135538716
  O        -1.3958405984        1.0470552254        6.1754078673
  H         7.5560515667        3.1471872023        8.2995433526
  H         7.7135871327        4.6068338897        9.0690418377
  O         7.0388920423        3.7711656858        9.0845873954
  H         8.0077292580       13.2896683344        6.7366291712
  O         8.4511128796       14.1462352376        7.0859276371
  H         5.0776735958       13.1189489991       11.9556732668
  H         6.0876163182       10.8470535051       12.0895485279
  O         4.6926501614       12.3373213331       12.5980916294
  H         4.4036307956        2.5593862949        5.5460294986
  O         4.7132116601        2.9256173616        4.6394061145
  H        11.7812972221       14.7142648194        8.5360593226
  O        12.6631786466       14.2679589719        8.1981783591
  H        10.8142051153        8.3795127558       11.8747739157
  O        11.6037428619        8.9511270532       11.4653805932
  H         9.9561870754        4.3464745403       15.1004359860
  O         8.9677685280        4.6737494874       14.9274839364
  H         7.1409061112        2.0574470349       13.2904869235
  O         7.3826348433        1.8924026083       14.2693795458
  H         8.8500190731       17.9797858610        5.9944333403
  H         9.0473941986       16.2519817018        6.4182140395
  O         9.3239998051       17.2431102964        6.6009028268
  H         7.1088018102        2.6111009016       10.4741155561
  H         8.0197180033        1.1809486126       10.6173228231
  O         7.1716231988        1.6723749533       10.9981510863
  H        11.3459941033        2.3132426985       10.8365441001
  O        11.0858404173        2.1429709227       11.8249428180
  H        10.4015124883       12.0138623652       12.9677242344
  H        11.6723472465       12.0034296907       13.8829465968
  O        10.9329207349       11.3330808237       13.5513623668
  H         5.0916853865       12.9820192631        7.2441435005
  O         5.5310862753       12.1443830870        6.7797446598
  H         0.1473037154        0.1455991859       11.4530550103
  H         0.7163405413       -0.9885343861       12.5383054616
  O         0.9192868186       -0.0610783924       12.1346473686
  H        10.5921564662       14.3950101580       10.7094685212
  O         9.6730985885       14.4225173764       10.1800239572
  H         6.2275622748        6.1516217719       20.3007964576
  O         7.1859034149        5.7664004606       20.3733191553
  H        10.5614832232        2.4391951378        8.1463910247
  H        11.3807142189        3.6629902382        8.9564406655
  O        11.3603291524        2.6299378316        8.8072663980
  H        12.3248841549       14.9432015319       12.0419157647
  O        11.8568800597       14.0024044189       11.9261238915
  H         5.7835435854       14.5376492764       14.4439192302
  H         4.9037191881       12.7146775321       13.5808721606
  O         5.2919541671       13.9149237945       15.1362743570
  H         2.0624223895        0.3020949975        6.8350889375
  O         1.3930214908        1.0918239544        6.9819134341
  H         1.8198758985       11.2210741223       11.1788284908
  O         1.8520125530       12.2370979878       11.3414183525
  H         8.3579878838        6.0934227767        2.5833354569
  O         9.1930038833        5.8144980790        3.1246023415
  H         1.9099528669       -2.3403177363        9.6525141881
  O         1.8174639386       -1.8228437355        8.7223013487
  H         0.3782224892        0.7231343587        8.9646183702
  O        -0.2994488460        0.1753033990        9.5125050663
  H         4.7365630148       -0.5351854171        9.4235607711
  O         4.2004026411       -0.5185322158        8.5533896632
  H         4.4989315490       15.2146111594       11.7086817364
  O         5.3008075702       14.6979869729       11.3144235900
  H         6.8653767137       18.9381151313        5.3931269928
  O         7.7942746997       19.4280010439        5.3215953270
  H        10.2548886237       10.7517132533       10.7876765949
  O         9.3030878167       11.2117304619       10.7771223456
  H         9.0001519129        5.6917267422       16.6351807671
  O         8.9637877229        6.0466050554       17.6107521103
  H         1.9675750854       11.6240815786        7.0175390513
  H         3.1194239160       10.1003906045        5.2310798577
  C         1.3792096347       10.7131745755        6.6058909982
  C         2.3375491671        9.5988095273        5.9699911787
  O         0.4829223651       10.1023872741        7.6325903596
  O         3.3781608408        9.1731846009        7.1610161039
  C         1.2860799972        9.4752288310        8.6127517289
  C         2.6108060235        8.8521944065        8.3401727300
  C         0.7519291398        9.1975829720        9.9570682835
  C         3.1810426933        8.0803341831        9.4924452750
  S         1.9616029166        8.1691110747       10.9640633583
  H         0.7028089035       11.1452435332        5.7644422941
  H         1.7701129338        8.7009488459        5.5514460606
  H         9.9561509227        9.9263689084        6.7184146283
  H        11.5247018710        8.9053364632        4.6574562939
  H         6.5321776011        6.1848023895       13.5506698790
  H        15.5403157274        2.5229747016       12.2633736832
  H        14.4567915885        5.1286451983       12.6376488470
  H         4.5052443417        4.4263710031       12.9706645696
  C         9.6298130987        9.1250714250        5.9125294700
  C        10.9392005376        8.2825521553        5.4692300570
  C         4.6527666853        7.5998627809        9.5325903162
  C        12.9526360350        6.0751573341        9.0378370786
  S         6.0411974750        8.0538511868        8.3474450175
  S        14.4020630630        6.3154637596        7.7885570397
  C         5.2490977743        6.8368058692       10.7267589050
  C        13.4576142715        5.1897121878       10.0856394796
  O         8.6769366028        8.1766630330        6.6861738621
  O         4.5436056446        6.2991738797       11.8559711298
  O        12.7513226807        4.7608416508       11.2537474649
  C        15.4490336707        5.1455342881        8.5254535319
  C         7.3685071031        7.1597670587        9.4630033671
  C        13.7903051448        4.2407428642       12.3000524660
  C         5.2513672413        4.9227518618       12.1804479046
  C        14.8952253504        4.5963142764        9.7288217351
  C         6.7076796351        6.5179088120       10.6203829691
  C        14.7150497813        3.0763342593       11.6126113008
  C         6.7228352061        5.2770302850       12.7829633219
  O        11.8463546312        8.0479287265        6.7422920489
  C         9.4474075327        7.6083245414        7.7779466702
  O         7.4872906940        5.9453437031       11.6190065063
  O        15.5991936935        3.7012164331       10.4888738208
  C        10.9383739145        7.4960809532        7.7892962791
  C         8.8127783205        6.9539923996        8.9962435127
  C        11.5573756949        6.7038161980        8.9379226987
  S        10.1799422963        6.3098111820       10.1753384737
  H         8.9573594139        9.4755170766        4.9905383724
  H        10.6159815928        7.2709826217        4.9467558103
  H        13.9499825854        2.3353371781       11.0894877943
  H         7.3623578738        4.4349918464       13.2449948078
  H        13.2253095823        3.8445055300       13.2674568133
  H         5.3239277633        4.2556425825       11.2163246853
  H        16.3533333784        4.9498716972        7.8518233662
  H        -0.1321845712        9.6703405142       10.4046604372
  O         6.0095029306        9.7486753648       12.4304154105
  O         7.2339209675        9.1129223918       12.0435874426
  H        12.5657944066       13.4008743269       11.4455202085
  H         8.9857655333        5.6437748157       14.4134067929
  H        11.6103847374        9.7050189642       12.2203318432
  H         9.4123845444        8.3064527348       14.8682658018
  H        12.8345857962       14.8700143860        7.3033862153
  H        12.7871091213       11.6966495739        8.8719898024
  H         6.1475890282       15.2998668132       11.4254279644
  H         9.3739643008        6.9922706390       17.5474118595
  H         8.0765762821        2.6044407430       14.4393534868
  H        10.3341319013        1.4283247668       11.6805973729
  H         7.4444259443        5.3791018958       19.4461810191
  H         9.8365232022        5.4413576277        2.4033949627
  H         3.1899980773       -0.8178423652        8.7585808220
  H         1.9855951416        1.8802242102        7.2696452304
  H        -1.7986786828        1.4571706525        5.3291242266
  H        -0.3821728928        1.2494734716        6.2757389060
  H         4.1242661901        3.8114605406        4.6162784993
  H         4.8742790139        2.8688019983        8.6561979871
  H         0.8825422162       -1.4191985256        8.9155282513
  H        -1.1686290293        0.2021897398        8.9104960170
  H         7.9074294650       19.5857928040        4.2924843895
  H         4.9829337081       11.4012151421        7.2462177509
  H         9.4052145942       13.4510672828       10.4096819933
  H         8.7257509974       10.5798092742       11.3759738041
  H         9.1797200694       13.7786014067        7.7206173107
  H         5.8350893697       14.0903423140       16.0159174624
  H         2.8463095028       12.3600578701       11.6759968274
     165
 i =     5450, time =     2725.000, E =     -5831.4901937707
  H         3.9007080363        1.4532510074        8.4137609799
  O         4.1091688055        2.4779363512        8.2766467704
  H         3.6870943532        3.8565675665        7.1305150183
  H         3.4257896926        5.3727502508        7.5988582898
  O         3.1939142960        4.7429653622        6.7961110627
  H        12.4976042461       10.5884018052        9.4666493505
  O        12.2554202186       11.5092492323        9.9291586112
  H         8.6481879484        8.0489440862       13.3880089288
  O         8.9417584141        7.5406574198       14.2448426547
  H         4.0423121606       14.6374315827        4.2077220177
  H         4.3332500427       13.8081755981        5.5674617714
  O         3.5437165745       14.2083796113        5.0184866086
  H        10.4598018352       -4.5776038781       15.1734266559
  H         9.5626136315       -5.0934374535       16.5574576687
  O        10.3187390282       -5.3759519898       15.8626051622
  O        -1.5833075808        1.1020271068        6.1255751334
  H         7.6892275290        3.3438493107        8.3301582440
  H         7.2826412335        4.6775155459        8.9844423959
  O         7.0460137712        3.6936932441        9.1027835299
  H         8.1071251451       13.2257362484        7.2180905581
  O         8.3527828815       14.2370680468        7.0262194114
  H         5.1104828877       13.1063087515       12.4743652221
  H         6.0800161083       10.9393163954       12.1963579133
  O         4.7148568047       12.1476862503       12.7247580786
  H         4.5858913091        2.2938270716        5.6356747989
  O         4.7782999570        2.8830807609        4.7827470815
  H        11.5754922871       14.2307473965        8.5444500225
  O        12.5216053347       14.1978790357        8.0815456558
  H        11.2626671171        8.0720567650       12.0559478029
  O        11.7927432510        8.8021126269       11.5352607277
  H        10.0651431076        4.5982795684       15.1892056750
  O         9.0862052710        4.7398945560       14.9180173082
  H         7.5009669685        2.0278026978       13.1948665929
  O         7.2432589749        1.8709652959       14.2409276823
  H         8.9330727154       18.1251359292        6.1760939151
  H         8.7187087391       16.4653316822        6.3988426483
  O         9.2322788725       17.2870416373        6.7626861003
  H         7.2055874525        2.5274585077       10.3136678983
  H         7.8336984028        1.0176093346       10.6821909925
  O         7.0998297026        1.6922032998       11.0152212188
  H        11.0805104067        2.6245004082       11.0484754932
  O        11.0130362281        2.2590681887       12.0056808020
  H        10.4880379454       11.6525571842       12.7847044145
  H        11.8595041255       12.0716826504       13.4024183706
  O        11.1028865057       11.3811012553       13.5723883326
  H         5.5563199724       12.8547540950        7.3696546113
  O         5.5480626221       12.1387315088        6.6173508861
  H         0.5291603922        0.2021806856       11.0532556839
  H         1.2662459610       -0.8789634528       12.0022229048
  O         0.7704563356        0.0351977577       12.0582914374
  H        10.2254948889       14.4541966445       10.9412108026
  O         9.5661565577       14.4043221337       10.1370564325
  H         6.4595446091        6.1146901079       20.3137395600
  O         7.3462357946        5.5992382624       20.2604564049
  H        10.6043662724        2.5202146808        8.1725445929
  H        11.6592230433        3.6916790627        8.6968058973
  O        11.3172345544        2.7487447505        8.8983765893
  H        12.5671192350       14.7721093084       12.1989802074
  O        11.8501461242       14.0732155896       11.9759193190
  H         5.6338531148       15.1252235114       14.6448934660
  H         4.6947969366       12.2796420220       13.7480947940
  O         5.2945168204       14.1836457770       14.9630557745
  H         2.0667943573        0.5723154309        6.1241956873
  O         1.5062646052        1.0947426952        6.8427205275
  H         1.9196797122       11.0637210240       11.9180616660
  O         1.9407069068       11.9449568266       11.3330020451
  H         8.5545167268        5.5514307195        2.0814234902
  O         9.1022989801        5.7106159056        2.9639263897
  H         1.5697675627       -2.4312420363        9.5906060809
  O         1.6211455349       -1.8760939568        8.6712089122
  H         0.0977447801        1.0041515827        9.0567540555
  O        -0.2290922089        0.1447185358        9.5869406151
  H         4.4995102319       -0.6895889172        9.4226569712
  O         4.2049987279       -0.5882847437        8.4384413696
  H         4.1410654883       14.8899374397       11.5192638782
  O         5.1296045976       14.6853349946       11.2705772911
  H         7.0626364232       19.1183932546        4.6309009472
  O         7.8588855334       19.4737962525        5.2265965956
  H        10.1268950052       10.7150012451       10.1309220851
  O         9.3704904727       11.1443045709       10.6822626431
  H         8.6786571488        6.1796835449       16.6178037886
  O         8.9543348063        6.1953572007       17.6253750179
  H         1.8337625163       11.7863498022        6.9113435482
  H         3.2396685092        9.9619722000        5.1491991158
  C         1.4358050126       10.7871954334        6.5132434634
  C         2.4518995082        9.6086857647        5.9749605838
  O         0.5011109531       10.1205355649        7.6578521914
  O         3.3541320618        9.0530461700        7.0865404912
  C         1.2870023894        9.4399911584        8.6601154478
  C         2.6993143231        8.8964182871        8.3725558676
  C         0.7942010969        9.2190470683       10.0562097298
  C         3.2993808974        8.1346807997        9.4821815251
  S         1.9575638591        8.1725520175       10.9554829790
  H         0.6588426181       11.0403769442        5.6890294723
  H         1.7764879136        8.7502373989        5.5980352081
  H         9.6524369983       10.2159047839        6.3250999730
  H        11.7984368558        8.9376038918        4.9372291195
  H         6.6819186337        5.9904271505       13.7079973615
  H        15.3149769504        2.5839602476       12.5001394833
  H        14.3269643339        5.1493026000       12.7235836606
  H         4.5991727057        4.4111100882       13.2172572076
  C         9.5769365333        9.1502409325        5.8082771621
  C        10.9713699347        8.3672777091        5.5468226224
  C         4.6389973166        7.5372527099        9.6523578041
  C        12.9805027548        6.1131266362        9.0141620920
  S         6.1298370242        7.9327797162        8.3149183807
  S        14.4219214342        6.4338796176        7.6192346894
  C         5.2237679949        6.6933773017       10.7185411487
  C        13.4397734063        5.1786140799       10.0500008682
  O         8.7253669381        8.2731904526        6.8709891084
  O         4.5895263075        6.2305988069       11.9368396852
  O        12.7510919865        4.9305542068       11.2735304669
  C        15.4862490288        5.1727920398        8.6170793615
  C         7.4285188191        7.1710563102        9.3943857367
  C        13.6785939154        4.2826828299       12.3417714298
  C         5.2738487532        4.8804400857       12.3488127982
  C        14.8773117051        4.6261597216        9.7939126270
  C         6.7709913449        6.6131189184       10.6142934798
  C        14.5686108925        3.0937032367       11.7091914023
  C         6.7451473898        5.2154676022       12.8054100168
  O        11.7788385898        8.0389704032        6.8357361934
  C         9.5193579021        7.5504816320        7.8705425241
  O         7.4994225743        5.8377155731       11.5563513476
  O        15.4762758807        3.6433090208       10.6089643417
  C        10.9642080376        7.4451623263        7.8342017341
  C         8.8549354440        7.1704073136        9.0935891440
  C        11.5715904420        6.6182208870        8.8896433803
  S        10.2176848804        6.2992991220       10.2449657966
  H         8.8502532226        9.0916080667        4.8683969797
  H        10.7736614309        7.3628641391        4.9538033871
  H        13.7783107300        2.2648841352       11.2848969203
  H         7.3846294610        4.2836187201       13.0443309210
  H        13.0827392915        3.8765802696       13.2729458181
  H         5.3604498964        4.1221222154       11.4767111192
  H        16.5136786058        4.9140657545        8.1970161353
  H        -0.2578615704        9.3574066198       10.3772865688
  O         5.8377531234        9.8545831023       12.4888612004
  O         6.9744718172        9.0183621350       12.0012156819
  H        12.3001371765       13.4879553094       11.2615411363
  H         9.0396503236        5.6657873106       14.4216553416
  H        11.6644959339        9.5466303555       12.2108577174
  H         9.4406205944        8.3710118689       14.8564531734
  H        12.3475187362       14.9042102219        7.2936577221
  H        12.5062597537       12.1615888862        9.1384270719
  H         5.6744698306       15.5318320001       10.8988437037
  H         9.1767312470        7.1873343965       17.8089307827
  H         7.9398115470        2.4728984873       14.7790749800
  H        10.0101550390        2.0181580693       12.0720821888
  H         7.7123644153        5.6218464048       19.2768307585
  H        10.0841021504        5.4840736355        2.7646477450
  H         3.2414567885       -1.0344800495        8.4288395615
  H         2.0228909005        2.0145845264        6.8966243683
  H        -1.7627700415        1.4614789182        5.1781243026
  H        -0.5545065362        1.1684685176        6.2809059347
  H         3.9783469650        3.5389717661        4.6980220770
  H         5.0948077618        2.6835382367        8.5668394168
  H         1.0071527370       -1.0663428734        8.9344087049
  H        -1.0216414466       -0.2581219957        9.0013408491
  H         8.5106486332       19.8517035709        4.4999816372
  H         5.3144462868       11.2719061262        7.1443186063
  H         9.0975334081       13.4694520466       10.2639754137
  H         8.8363363059       10.2853585302       10.8966866632
  H         8.6346712176       14.5737440341        7.9664965922
  H         5.7698907500       13.9733102333       15.8527068083
  H         2.6933787514       12.4955915872       11.8152336433
     165
 i =     5500, time =     2750.000, E =     -5831.4977335439
  H         3.8576299115        1.5460773286        8.2821009810
  O         4.1391974994        2.5363262581        8.3567127699
  H         3.6645735695        3.8864729693        7.2988906997
  H         3.9055874554        5.5128011363        6.8522803483
  O         3.3638407632        4.6570625640        6.6348642108
  H        12.7341108324       10.6937792162        9.6999920083
  O        12.2369389146       11.5441179650        9.9808159793
  H         8.3450528744        8.1428491591       13.4622653947
  O         8.9859144968        7.6292112375       14.1389387782
  H         4.0431766739       14.3297215185        4.2846652229
  H         4.3897273766       13.7036098730        5.7408739988
  O         3.5893068479       14.1586973567        5.2190919861
  H        10.9301916265       -4.5224474196       15.0442336752
  H         9.8296712501       -4.7192714576       16.2849138819
  O        10.4532777507       -5.2693823547       15.6914274193
  O        -1.7196828865        1.1719471109        6.0964345294
  H         7.7860614861        3.6532452695        8.2588442794
  H         6.8584613200        4.5897560946        9.0571380008
  O         7.0912070707        3.5754264985        8.9512790035
  H         7.6623523326       13.5337583098        7.1055535969
  O         8.2785427270       14.3631905903        7.0398826885
  H         4.9938858043       13.1440281334       12.7767027351
  H         5.5491688490       10.7821612134       12.1332802919
  O         4.7350984833       12.1410201393       12.8450834226
  H         5.0206007366        2.2725219941        5.7842501034
  O         4.8658884016        2.7934225248        4.8907142519
  H        11.3225005491       14.5468601768        8.1370520553
  O        12.2460468457       14.0720263312        8.0425059291
  H        11.9229529489        7.8343581932       12.0144155626
  O        12.0056600504        8.7747663522       11.6348397858
  H        10.0763196862        4.5524762023       15.4094263328
  O         9.2122524914        4.7820090579       14.8961283150
  H         7.7027366966        1.5116254387       13.4364395797
  O         7.0855447561        1.8471834860       14.2009370873
  H         8.7198603925       17.9929080378        6.1069558205
  H         8.9453302289       16.4235634345        6.5650191373
  O         9.0266644450       17.3963917445        6.9418859539
  H         7.2658976813        2.3706158971       10.2944827991
  H         7.8687688325        0.9439247726       10.7782663330
  O         7.1301891287        1.6468650511       11.0826564813
  H        10.6811928227        2.6477458548       11.1557899778
  O        10.9282323440        2.3775827612       12.1497627858
  H        10.6151937682       11.1315301033       12.7064745300
  H        11.3750828521       12.4111155266       13.3328109993
  O        11.2655539328       11.3938537990       13.4925489502
  H         5.0788821086       12.6537658578        7.3101135812
  O         5.6264620520       12.1767949306        6.5408077699
  H         0.5239482010        0.1426474212       11.1169631565
  H         1.1181394258       -0.8498891807       12.2947105585
  O         0.7277848292        0.1020750937       12.1404144225
  H        10.2025986101       14.6775525817       10.6860380374
  O         9.3830128338       14.3949640502       10.0940832032
  H         6.6967545533        5.9904894600       20.3029359219
  O         7.5562464289        5.4347766606       20.1582991823
  H        10.7411237969        2.3881681193        8.2880615154
  H        12.0475972539        3.4170129397        8.5263647652
  O        11.2820670805        2.8941755284        9.0052474869
  H        12.3190685043       14.9947248717       12.1553617767
  O        11.8810076642       14.0628527486       12.0186916059
  H         5.8762791350       15.3380895638       14.7355583253
  H         4.5658954486       12.0392684156       13.8628163072
  O         5.3163340584       14.4762831589       14.7852586481
  H         2.2844162714        0.6471473900        6.0074890255
  O         1.5909597811        1.1012967106        6.6743853006
  H         1.6130488435       10.8055712194       11.6620775730
  O         2.0822401155       11.7059977144       11.4496490088
  H         8.6181335821        5.4966011370        1.7775328559
  O         9.0644030865        5.6503263785        2.7304742227
  H         1.5856558633       -2.4402023296        9.5252304090
  O         1.4601989785       -1.9317152880        8.6057922866
  H        -0.4451400966        1.1270281367        8.9786138910
  O        -0.2196469732        0.2327368489        9.4174810400
  H         4.5558627811       -0.7445169647        9.3085545756
  O         4.2446560507       -0.6718330118        8.2836330118
  H         3.9540732358       15.0851752881       11.5260058175
  O         4.8586697981       14.6951150605       11.2129956325
  H         7.0246429680       19.1143194669        4.8353010187
  O         7.9311410378       19.4502389946        5.2029744068
  H        10.2729436422       11.0012879307       10.1532246659
  O         9.3583152235       11.0782866820       10.6457669137
  H         8.5017143776        6.0161761563       16.8120684927
  O         8.9179370854        6.3623796594       17.7147127016
  H         2.0925107152       11.5425518523        6.9221372631
  H         3.1631776628       10.2124069912        5.2133020591
  C         1.4554697319       10.6796397684        6.4848916255
  C         2.4450387642        9.5989742726        5.9443864794
  O         0.5270049130       10.2185026830        7.6060280876
  O         3.3777889716        8.9734224282        7.1380498744
  C         1.3102780121        9.5146978444        8.5879855147
  C         2.7355506126        8.9113319146        8.4278249489
  C         0.8328792442        9.1183114371        9.9134176118
  C         3.3546252448        8.1989863215        9.5701271077
  S         2.0923323121        8.0945352967       10.9743593425
  H         0.7730253057       11.2215688442        5.7306808188
  H         2.0467863448        8.6146677192        5.4833252915
  H         9.6927531237       10.1855503921        6.1224616084
  H        11.6666224183        9.1551557604        4.9669261118
  H         6.8060780073        5.9454665793       13.6905358162
  H        14.8877909197        2.5674852363       12.7296743549
  H        14.1853603287        5.1051527157       12.9936614979
  H         4.7257984647        4.7375668197       13.5850882289
  C         9.5823613843        9.0325538113        5.8577780357
  C        10.9575634859        8.3990513091        5.4945626875
  C         4.7160469546        7.5336546561        9.6518321550
  C        13.0047617625        6.1801386236        8.9767957441
  S         6.0502617308        7.8549206193        8.3330570471
  S        14.3114865126        6.4221802172        7.6590403905
  C         5.2910019940        6.7565855060       10.7987864767
  C        13.5169720547        5.3321064270       10.0580250800
  O         8.7295209131        8.4276174695        6.9503636899
  O         4.5080780944        6.1462232367       11.8016104188
  O        12.7438480766        5.0687271236       11.2036039204
  C        15.4588182277        5.2803693959        8.5768079575
  C         7.4549175006        7.0756648836        9.5057926538
  C        13.5490842160        4.3438356228       12.4154716902
  C         5.2074864645        4.8843452029       12.5023439623
  C        14.8621142333        4.6615459455        9.7687988108
  C         6.8182765453        6.5051508019       10.6811462550
  C        14.3390476695        3.0895861734       11.8038332161
  C         6.8139543579        5.2150838140       12.7595983370
  O        11.8494188946        8.0818678168        6.8130208025
  C         9.5802086181        7.7551088476        8.0533983443
  O         7.6756676808        5.7389062938       11.5693430849
  O        15.4570326201        3.6084893812       10.7052317784
  C        11.0052039879        7.4158095756        7.7951596015
  C         8.9065820926        7.1574057265        9.2373179787
  C        11.5808101243        6.6343928783        8.9291524232
  S        10.2145599806        6.2300279206       10.2265620937
  H         8.8979217252        8.9141430378        4.8934221694
  H        11.0331223300        7.4292491572        4.8540213189
  H        13.5735648672        2.2849932460       11.2912050251
  H         7.3386611401        4.2134596363       12.9899525735
  H        12.6906730603        3.9493972816       13.1388991143
  H         5.0607195698        3.9170083083       11.8877051449
  H        16.4849697800        4.9804528787        8.1797834493
  H        -0.1414839170        9.4145461846       10.3759106820
  O         5.7161472556        9.7218199452       12.5821514378
  O         6.7864410160        9.0402087752       11.9470191062
  H        12.5611027303       13.4298794083       11.5229393099
  H         9.3630471770        5.7150257486       14.5010892406
  H        12.1447928061        9.3104044413       12.5180646901
  H         9.5855007236        8.4909073030       14.5638697149
  H        12.5958978089       14.6217238091        7.2124600529
  H        12.3603599304       12.1843787884        9.1749471247
  H         5.7037008346       15.2908227004       11.4522659069
  H         9.1630148096        7.3476897916       17.4615778214
  H         7.6578877334        2.6382033513       14.6396975108
  H        10.2296863873        2.8269158277       12.7722262462
  H         8.1381901521        5.8701197401       19.4056356455
  H        10.0394210276        5.2777156098        2.7101923675
  H         3.2935627185       -1.1147738830        8.3222579069
  H         1.9606506898        2.0607285171        6.6839240484
  H        -1.9664293892        1.3145990813        5.0812511769
  H        -0.6742980710        0.9795329872        6.0582080429
  H         4.3481229528        3.6519471770        5.1313009234
  H         5.1858086793        2.6121650870        8.4177788868
  H         1.0087363806       -1.0115333059        8.9070507702
  H        -1.0916429408       -0.3061428557        9.4281739283
  H         8.2928003244       20.0144549445        4.3772436415
  H         5.4085354052       11.1633982601        6.6707122356
  H         9.3516296818       13.3522196942       10.2302938843
  H         8.8043929897       10.3814469638       10.0849896545
  H         8.2668227150       14.7325087828        8.0405374138
  H         5.5390044039       13.9379870639       15.6375168801
  H         3.0921690202       11.5381334121       11.6740044071
     165
 i =     5550, time =     2775.000, E =     -5831.4856163837
  H         4.1154641402        1.6554686291        7.8984138901
  O         4.2239979721        2.5261722656        8.4657178590
  H         3.7696875933        4.2181565133        7.3933239969
  H         4.1918681011        5.4069635827        6.2730942069
  O         3.5095328686        4.6709181086        6.5049039696
  H        12.8286379385       10.7922122594       10.1500754824
  O        12.2149688413       11.6205465587        9.9901890402
  H         8.2240052767        8.0489748889       13.4470348511
  O         9.0370098480        7.7233566686       14.0381856728
  H         3.8121370788       14.4904522178        4.4415873663
  H         4.3882158893       13.5467791638        5.6624380522
  O         3.5829717915       14.1361267103        5.3668422147
  H        10.9764257623       -4.5878825984       14.6924835947
  H         9.9779924369       -4.4382129027       15.9676310060
  O        10.5745045361       -5.1881562334       15.5346546746
  O        -1.7731254678        1.2013803226        6.1058530084
  H         7.7483872782        3.1655169492        8.0847571094
  H         7.2334105349        4.4763725398        8.7858679395
  O         7.0495411606        3.4488469939        8.7676805535
  H         7.2937837006       14.3038822758        6.6302406576
  O         8.2007140552       14.5098376033        7.1027085814
  H         4.7707136647       13.2361759956       12.6714017201
  H         5.3444914327       10.5953855092       12.4887672529
  O         4.7128745382       12.2134094168       12.9155151930
  H         5.2964131341        1.9039004400        5.5294992829
  O         5.0475019438        2.7202080271        4.9901100326
  H        11.1193574263       14.5132989142        8.0308274962
  O        11.9818417822       13.9441119330        8.0383223551
  H        12.2032076888        7.7557222953       11.9244319720
  O        12.2925344943        8.8128344703       11.7319127376
  H        10.0258048671        4.7996698658       15.6521234638
  O         9.3471554648        4.7828107887       14.8561575449
  H         7.2141326786        1.8481849237       13.1860456162
  O         6.9578407061        1.8644359432       14.1820006925
  H         8.8489993264       18.0062101913        6.1562670546
  H         8.4225922910       16.5556292105        6.9084070702
  O         8.8543503436       17.4989889512        7.0807995079
  H         7.1699495302        2.2796482087       10.5029775128
  H         7.8833328337        0.8662474375       10.6184819951
  O         7.2542633864        1.4997349551       11.2009237864
  H        10.8435268902        2.7970137406       11.2737871217
  O        10.8066985184        2.4976023000       12.2910036541
  H        10.6057740320       10.9418097720       12.7719564356
  H        11.2086749798       12.4335804733       13.2497786751
  O        11.3954508161       11.3810649091       13.3187697320
  H         5.2902674639       12.3950742009        7.5296783371
  O         5.6988763461       12.2448570371        6.5601403489
  H         0.3937103213        0.1477995006       11.3251188397
  H         0.8064279773       -0.8596647605       12.5641484227
  O         0.7365007837        0.1372763300       12.3055833723
  H        10.0484883590       14.6798799071       10.6540604823
  O         9.2208566764       14.3937376215       10.0507456107
  H         6.8529301416        5.6915693518       20.2847565982
  O         7.7828062299        5.2857522668       20.0910170307
  H        10.5110232034        3.1276516569        8.3887263276
  H        12.1825020485        3.0163166156        8.6238260781
  O        11.2745069736        2.9896373217        9.1094960549
  H        12.0630285373       14.9752366127       12.4992081871
  O        11.8957183516       14.0475485438       12.0126831106
  H         6.0804580671       15.4565916891       14.5626717474
  H         4.7295313006       12.2615892174       13.9563372999
  O         5.3282233929       14.7356447073       14.6240053681
  H         2.4812004572        0.5049587933        6.3252740661
  O         1.6290194860        1.1083264879        6.4880882963
  H         1.8157454787       10.8037636358       10.9971965345
  O         2.1951911642       11.5701840440       11.5623063302
  H         8.4759537070        5.7444077527        1.6518421662
  O         9.0693311361        5.6213904598        2.5264522468
  H         1.6151171587       -2.1043648091        9.5722838322
  O         1.4241050160       -1.9879992265        8.5764839895
  H        -0.0327774052        1.1753809984        8.6734535899
  O        -0.3757299875        0.3582678300        9.2134318998
  H         4.5030232363       -0.4689916792        9.1326338155
  O         4.2723313106       -0.8183177870        8.1435765059
  H         3.8180252004       15.2535915435       11.6395024129
  O         4.5917445521       14.7073759437       11.2251666711
  H         7.1051928778       18.8019792354        5.3183484390
  O         7.9381313860       19.4242964420        5.2012836559
  H        10.3789389082       10.9739889245       10.2881503248
  O         9.3645673554       11.0999420211       10.6109751008
  H         8.7210829427        5.7400042500       17.1383928130
  O         8.8921242124        6.5515927774       17.7524172708
  H         2.0550188295       11.7244480457        6.8618112838
  H         3.2168052773        9.7447282256        5.0239867737
  C         1.6130590040       10.7153022076        6.5062246916
  C         2.5423422851        9.4849841851        5.9759605187
  O         0.6579040780       10.0940367349        7.6928210474
  O         3.4652820567        9.0052155563        7.0811135103
  C         1.3752568459        9.3903382824        8.6656060968
  C         2.7822046971        8.8831337580        8.3680566500
  C         0.8632734194        8.9353490904        9.9986082436
  C         3.3812674180        8.2051854143        9.5261058346
  S         2.1485357120        8.0734401677       10.9099330235
  H         0.7933426154       10.9398242931        5.7090597360
  H         1.8216458849        8.5665836972        5.7249010884
  H         9.6961399375       10.2532540092        6.1981374392
  H        11.7526591490        8.8245735211        4.7726308482
  H         6.9746186570        6.0341983788       13.7611310699
  H        14.7482532661        2.5093987280       12.4791901000
  H        14.1490330384        5.1224601559       12.9751589130
  H         4.6939472191        4.7754634906       13.5603431270
  C         9.5845671657        9.1415737314        5.8450037896
  C        11.0126959031        8.3073920701        5.5197606688
  C         4.7959266219        7.5578577329        9.7261684041
  C        12.9796296645        6.2177168308        9.1007077071
  S         6.0519706442        7.8125046183        8.4034203090
  S        14.2310957414        6.3452147014        7.7544786033
  C         5.3329996960        6.6452152112       10.7629423553
  C        13.5351783371        5.3669298735       10.1438540482
  O         8.7206805840        8.5102320319        7.0900245329
  O         4.4784304544        6.1022755181       11.7403366291
  O        12.6801365851        5.1775290351       11.2962319113
  C        15.4485878552        5.1760363867        8.5613129066
  C         7.4301968511        7.0910529918        9.4557418444
  C        13.4186880061        4.4304379790       12.3747862971
  C         5.2320498239        5.0295823531       12.5315047999
  C        14.8725535991        4.7418272926        9.8522595542
  C         6.7881394153        6.3783353166       10.6389278031
  C        14.2665268930        3.2055269550       11.6407755884
  C         6.8262959930        5.2050698425       12.9091875999
  O        11.8373280971        8.0801517408        6.7707954230
  C         9.5708332585        7.8256138301        8.0143933131
  O         7.5450915813        5.6468798535       11.5919293782
  O        15.3215717577        3.7389516781       10.7254846638
  C        11.0017387937        7.6913978396        7.9084002473
  C         8.9133505616        7.1394488922        9.1536248503
  C        11.5474054990        6.7157280786        8.9311687840
  S        10.2542434634        6.1529833813       10.1444826507
  H         8.7798557213        9.0837395430        4.9962969926
  H        10.8519381912        7.2264158569        5.0773063024
  H        13.5189289799        2.4864325481       10.9773029849
  H         7.2612010096        4.1802742893       13.2284952618
  H        12.5774090111        4.0799191165       13.1283265210
  H         5.1594774069        4.0624132495       11.8816759407
  H        16.4497225240        4.9042368275        8.0839321567
  H        -0.1849022369        8.9511806813       10.4018927139
  O         5.5970991929        9.4767407653       12.7262875702
  O         6.6977921519        9.0574439427       11.8803944682
  H        12.7866464539       13.5189430680       11.9475370965
  H         9.2433813806        5.7991683075       14.6715429806
  H        12.5770027079        9.1785146265       12.6850966081
  H         9.3791425831        8.6465971508       14.5391968097
  H        12.4616482114       14.3891989286        7.2575624105
  H        12.3632378133       11.8982307848        9.0056911410
  H         5.4082395751       15.3262119629       10.9761776002
  H         9.2133627269        7.2636216103       17.0737181493
  H         7.6969240531        2.3166240650       14.6556747383
  H        10.5615738554        3.3476525863       12.8676428600
  H         8.2212508347        5.8589830444       19.3295629325
  H         9.7742557807        4.9602102047        2.1701326452
  H         3.2511714387       -0.9905400870        8.3020539485
  H         2.0372886306        2.0091368438        6.1405235041
  H        -2.1530026881        1.0302080300        5.1735244745
  H        -0.7484717754        1.3246077772        5.8560879567
  H         4.3116699263        3.2668230870        5.5359330794
  H         5.2080425700        2.7612272849        8.6179656259
  H         0.7290399289       -1.1829377121        8.5640726515
  H        -1.3566852960        0.1429095980        8.9547971688
  H         8.0472878080       19.4042789350        4.1570151605
  H         5.5120783234       11.2613554877        6.3150169157
  H         9.1270383689       13.3950478515       10.3242079961
  H         8.9264460645       10.3648347708       10.0222773920
  H         8.1548287816       13.9704859202        7.9650361879
  H         5.3094050230       14.2367383222       15.5174038057
  H         3.0170114215       11.2388528867       12.0683502121
     165
 i =     5600, time =     2800.000, E =     -5831.4950028319
  H         4.3020604229        1.5157869984        8.4783012680
  O         4.3074290076        2.5512087801        8.5555074890
  H         3.9523571725        4.1612570044        7.2581035791
  H         4.3029776547        5.4335296947        6.1458663424
  O         3.6214860483        4.7166673616        6.4435517738
  H        12.5229673918       10.6686163697       10.1424289235
  O        12.2030517296       11.6730371236       10.0388688329
  H         8.4879927402        8.2706365866       13.2633849135
  O         9.0635737703        7.7874499231       13.9642270281
  H         3.6551286300       14.2727348220        4.4137609896
  H         4.3737837969       13.5599334515        5.7088456989
  O         3.5568274471       14.1240985576        5.4489180014
  H        10.9520625843       -4.3536933480       14.6656947655
  H        10.1856893246       -4.5540157778       16.1463267999
  O        10.6208410278       -5.1360132975       15.3830225902
  O        -1.7769775704        1.1975478923        6.1427883583
  H         7.5726775528        2.8455265690        8.1487413217
  H         7.3957989166        4.2848823462        8.7168389247
  O         6.8887218864        3.3868597755        8.7310140630
  H         7.3320924534       14.2368246049        6.5527607713
  O         8.0715882722       14.6901785260        7.1198767993
  H         4.6632447621       12.7408892564       12.0603736463
  H         5.2345757998       10.3668506487       12.8853962683
  O         4.7174159823       12.2475046684       13.0099241377
  H         5.2007119773        1.5343301804        5.0629667160
  O         5.3147783135        2.5954978081        5.1005600406
  H        10.7861713685       13.9503176450        8.3496578278
  O        11.7744778922       13.8533507521        8.0128530389
  H        12.1625592731        7.9492463552       11.8581378583
  O        12.6487335749        8.8642221139       11.7904785071
  H        10.4226391755        4.9674099662       15.2349983111
  O         9.4793277060        4.8088618513       14.8505544386
  H         7.0185433208        1.8007426858       13.0849004907
  O         6.9347782977        2.0301461742       14.0909200157
  H         8.5001188697       17.8939809788        6.2266909416
  H         9.1291928620       16.5608252832        6.9035020004
  O         8.8107720305       17.5136977505        7.1706178018
  H         7.5333534465        1.9761381654       10.5091815450
  H         8.1201808622        0.7059085659       11.1864899132
  O         7.3034879072        1.3515151486       11.2695625629
  H        10.9652103874        2.8906207646       11.4692704848
  O        10.6757789304        2.6170835838       12.4175159681
  H        10.9804506888       11.0782635590       12.1781051096
  H        11.8291754058       12.3146317582       12.9624575205
  O        11.4475625093       11.3246669812       13.0771270255
  H         5.2680928658       12.6922214130        7.4349018637
  O         5.7733688581       12.3264750459        6.5640600163
  H         0.4467553234        0.2352626340       11.4320823638
  H         1.0953246277       -0.8107313736       12.5439856849
  O         0.7088340881        0.1539950249       12.4419947516
  H        10.0649968621       14.4011097309       10.3653541672
  O         9.0919865220       14.3600455609       10.0382083380
  H         6.9693601062        4.9136148851       19.6533990451
  O         7.9158422428        5.1960165070       19.9791672459
  H        10.4063260332        3.0688125203        8.6342514698
  H        11.9420593601        2.5323893617        8.5961537197
  O        11.2886588246        3.0725972629        9.2089951157
  H        12.0860963501       14.8187007466       12.7074256362
  O        11.8511431826       14.0792970259       12.0515337882
  H         5.9082915121       15.6122141001       14.2652444097
  H         5.1088400039       13.0327920457       13.5678089552
  O         5.2584969208       14.8380478069       14.5091118816
  H         2.0745850050        0.2743093774        6.0372925743
  O         1.6149175149        1.1579015705        6.3299979128
  H         2.5326701838       10.7079504509       11.1070887487
  O         2.1861911293       11.5715529767       11.6027209526
  H         8.3993558906        5.4441883361        1.6793207124
  O         9.1318760803        5.5662922948        2.4477869403
  H         1.7608873313       -2.2022887342        9.5931285793
  O         1.4487947545       -1.9582318822        8.6150456201
  H         0.3356953079        0.6995250016        8.4577582161
  O        -0.5458877613        0.5106402450        9.0183541052
  H         4.1914981181       -0.9101300580        9.1610466246
  O         4.2804273786       -0.9081440185        8.1297445737
  H         3.4833929366       15.1585668769       11.5548088604
  O         4.3805262065       14.7633135093       11.1987953779
  H         6.8815596157       19.2484022036        4.9110124117
  O         7.8954520239       19.3132306719        5.1742096553
  H        10.2305770837       11.0830204190        9.9315931979
  O         9.4156509556       11.1909387976       10.6030005298
  H         8.6238757084        5.9679661709       16.9947207271
  O         8.8902019353        6.6855703395       17.7012209965
  H         2.3734087111       11.3683051876        7.0348248218
  H         3.2319689708        9.7263388860        5.1611086779
  C         1.6031826540       10.5787503038        6.6061793641
  C         2.4905063941        9.3488078276        6.0052396938
  O         0.7112830685       10.0625092007        7.6585856485
  O         3.6091799693        9.0615548745        7.1619147191
  C         1.4993762528        9.2230891741        8.5760958476
  C         2.9410311072        8.8070218911        8.3827337712
  C         0.9095930080        8.8486212574        9.8746374022
  C         3.4407124599        8.0726119714        9.5343724894
  S         2.2001674132        7.9533748422       10.9345246996
  H         1.0056927198       11.1462460446        5.7762299378
  H         1.9104521777        8.3370549609        5.7123583647
  H        10.0874025132       10.2694673675        6.2652664905
  H        11.3342925723        8.5479178835        4.6411312533
  H         6.6756150077        6.4910414722       13.3701091444
  H        14.5588243530        2.2800537449       12.2567147445
  H        14.3298224033        5.0818537639       12.8866753331
  H         4.5460289816        4.7096166354       13.6135791637
  C         9.6792683519        9.2337270964        5.8796326773
  C        10.7660510692        8.1870316796        5.6110261499
  C         4.8373371483        7.4973995415        9.6462985529
  C        12.9651475249        6.3222999021        9.0691803104
  S         6.1741618782        7.8811917019        8.3942067569
  S        14.2497890691        6.3149345269        7.6865568964
  C         5.3023779862        6.5488196946       10.7039733351
  C        13.3853829349        5.4639325002       10.2149242190
  O         8.7976271679        8.6473414413        7.0246070654
  O         4.5395399094        6.1421635594       11.8635013323
  O        12.6068355904        5.3065153265       11.4567844346
  C        15.2323970632        5.1123835728        8.6687774162
  C         7.4427338549        6.9413986687        9.4644404757
  C        13.5128700717        4.3716034646       12.4234463499
  C         5.1852749073        4.8740260014       12.6059338297
  C        14.7130472594        4.7720286228        9.9910980959
  C         6.7516778125        6.3218215414       10.6405533405
  C        14.1859661976        3.2133265037       11.6364873100
  C         6.6645545772        5.3691089130       12.9384534948
  O        11.8199411624        8.1910618187        6.8368526169
  C         9.5308866097        7.8567226388        7.9541222822
  O         7.4888636590        5.5513562723       11.5568259639
  O        15.4036397737        3.8409405238       10.7879568089
  C        10.9661382204        7.7085533692        7.9605688306
  C         8.9015506774        7.0516936297        9.0701690197
  C        11.5916569646        6.8850310718        9.0067979779
  S        10.1965909291        6.1391415421       10.0512776591
  H         8.9376853303        9.4389492719        5.0172054206
  H        10.4089590957        7.0637811431        5.4394010659
  H        13.3866003614        2.7832091880       10.8286844901
  H         7.2306783759        4.5936426908       13.5922787234
  H        12.6902179209        4.0561056928       13.2134294941
  H         5.0922419942        3.9161412443       11.9392052578
  H        16.1914043250        4.7926673490        8.1449752344
  H        -0.1253647462        9.0723149736       10.2758223420
  O         5.5235953219        9.2405064070       12.8849431206
  O         6.6239305447        9.0819937206       11.8686738458
  H        12.6573718915       13.9448342145       11.4080630454
  H         9.4066702012        5.7675516488       14.3503291441
  H        12.6332730233        9.2123497195       12.7627238265
  H         9.5882282054        8.5970517586       14.4306467359
  H        11.7609640493       14.4270751432        7.1272133574
  H        12.6013546017       12.0274269529        9.1234713449
  H         5.1422757979       15.2836089026       11.6441557469
  H         9.0304132181        7.5139863090       17.0938197035
  H         7.8927460589        1.7280759600       14.4648008815
  H        10.1158211857        3.3943150314       12.7990055074
  H         8.1785772200        5.9628280396       19.3035185976
  H         9.7687019208        4.7873799386        2.1807279189
  H         3.3295446032       -1.2803078724        7.8498489113
  H         2.2138683760        1.8103484068        5.7758707826
  H        -2.1949395702        1.1559889738        5.1750045561
  H        -0.8015075717        1.0077619236        5.8980521729
  H         4.4262113392        2.9827972392        5.4889087596
  H         5.2709672372        2.8827139905        8.6623169388
  H         0.5649086901       -1.4727476730        8.7372673791
  H        -1.3633582716        0.4884462525        8.3413316640
  H         8.3269559077       19.8636053255        4.3879949868
  H         5.8088688364       11.2817379705        6.5832171187
  H         8.8618695912       13.3869366286       10.3773843587
  H         8.9878002515       10.2492219016       10.4926667766
  H         8.3854333213       13.9582700122        7.8001004372
  H         4.9350170188       15.0341085101       15.4735752550
  H         2.9329792832       11.8340300656       12.2787912764
     165
 i =     5650, time =     2825.000, E =     -5831.4912151463
  H         4.1169633076        1.5750235181        8.6009940233
  O         4.2418298739        2.5860917892        8.6431006915
  H         3.6091317091        4.1066215903        7.2899832004
  H         4.5100268460        5.3736202653        6.5018260185
  O         3.7105649702        4.7258480006        6.4265471778
  H        12.7051711087       10.8889891810       10.4725865939
  O        12.2130639301       11.6928115809       10.0464618676
  H         8.5075633152        8.2986467025       13.1762203086
  O         9.0998199286        7.8298582264       13.8940949464
  H         3.1021586814       13.6294526289        4.5656500608
  H         4.1619372385       13.3737701887        5.8373254249
  O         3.5672943187       14.1028865168        5.3481309257
  H        10.6989042772       -4.2604749014       14.5654200785
  H        10.3236717282       -4.6783793791       16.0931033177
  O        10.6631098833       -5.1022383191       15.2289781255
  O        -1.7602870896        1.1253280679        6.1810494864
  H         7.4726896465        3.1583392949        8.0949893438
  H         6.7831209386        4.4080515082        8.7999284373
  O         6.8076577413        3.3634458065        8.9113814295
  H         7.7469521183       13.8281778790        6.7918634740
  O         7.9410526878       14.8085080447        7.0910333883
  H         4.9459837371       12.5369101243       12.0398151311
  H         5.1775951256       10.1644755159       13.1919251749
  O         4.7849746410       12.2824537759       13.0320723988
  H         5.0826190044        1.5345949436        5.1399417117
  O         5.5977573566        2.4237475266        5.1518809409
  H        10.6513511649       13.5197124930        8.4681397172
  O        11.5555945518       13.7951199508        7.9784902017
  H        12.3290978736        8.1819520321       11.7406222232
  O        13.0307707179        8.9077117375       11.8133636112
  H        10.6717377643        4.7190291162       14.7925080452
  O         9.6293724028        4.9210055743       14.8060562250
  H         7.4211727319        2.1154752229       12.9509765853
  O         7.0183948857        2.2345438900       13.8932271256
  H         8.7819447646       18.0624418338        6.2573727395
  H         8.4571945625       16.6127866381        6.7845008356
  O         8.9734576323       17.4793634255        7.1460389206
  H         7.0947816526        1.9113022444       10.5991890058
  H         7.9105841976        0.6072769143       10.8614164679
  O         7.2873225396        1.2215272498       11.3755611808
  H        10.4500802587        2.8508198714       11.5168039972
  O        10.5470589071        2.7473769276       12.5397667121
  H        10.6326614027       11.4361658166       12.3009167986
  H        12.0477601502       12.1169269713       12.7077589768
  O        11.5257248402       11.2459075520       12.8192228287
  H         5.5526037668       13.1177711527        7.2824747965
  O         5.8783618228       12.4218934303        6.5575669189
  H         0.3988297716        0.2062665150       11.4939803879
  H         0.9629283690       -0.8526140060       12.5974901754
  O         0.7055640706        0.1489840496       12.4951756138
  H         9.7873772572       14.3305476984       10.8326149649
  O         9.0902044699       14.2247728795       10.0701454242
  H         7.5916091194        4.2521713034       19.3184183125
  O         7.9479200146        5.1051220064       19.7891644884
  H        10.4198839738        3.0001431140        8.7690656023
  H        11.8259143399        2.2993208324        8.8586292733
  O        11.3112257379        3.1073798449        9.2817975149
  H        11.8754443671       15.0756472625       12.5048259016
  O        11.8297784640       14.1454081164       12.0367551171
  H         5.6635574285       15.7452804779       14.2319083705
  H         4.8771267386       13.2246767291       13.5007725424
  O         5.1288010548       14.8783851963       14.4448136307
  H         2.2280871063        0.4503303951        6.1128281011
  O         1.4665147230        1.1657605644        6.1630655110
  H         2.4884509370       10.7022249880       11.8477983337
  O         2.1666929516       11.6501104904       11.5815385274
  H         8.6564381617        5.3430826042        1.6534524281
  O         9.2141322053        5.4786816671        2.5441899649
  H         1.6208116611       -2.7576866168        9.3552064391
  O         1.4889079323       -1.9080147837        8.7587139120
  H         0.0054150341        1.2168802062        8.2397555129
  O        -0.6252602750        0.6346641984        8.8266356595
  H         4.4384042825       -0.8743176240        9.2594178482
  O         4.2600960444       -1.0018566219        8.2591038186
  H         3.4397511570       15.1008414053       11.8132563713
  O         4.1607018097       14.7802672054       11.1439612023
  H         7.2972565043       18.5854629916        4.5452530213
  O         7.8343318577       19.2778555512        5.1180248996
  H        10.1944021814       10.9472030615        9.9812756937
  O         9.4461328993       11.3074994888       10.6114705869
  H         9.1307808428        6.4196600574       16.5933593581
  O         8.8849177626        6.7966845365       17.5513397230
  H         2.2905228807       11.4001284092        6.9970695096
  H         3.2759695195        9.4607556485        5.0501653457
  C         1.6911409776       10.4760084287        6.5335851817
  C         2.6873916447        9.3128872748        6.0687167262
  O         0.6823208386        9.9306656548        7.6777230575
  O         3.7215161807        9.0431157174        7.1520320960
  C         1.4964441770        9.1842490321        8.6242216419
  C         2.9233016516        8.7376311552        8.3840385664
  C         0.9940434845        8.7294222846        9.9487346580
  C         3.5054897219        7.9823369878        9.4813578939
  S         2.1886291677        7.8091622731       10.9169659704
  H         1.0420155699       10.8268555298        5.6212394267
  H         1.9470378631        8.3533154656        5.9543228741
  H        10.2201956386       10.2815311166        6.3685068104
  H        11.4794904587        8.3114030635        4.6098101106
  H         6.7303749907        6.6316794599       13.2825744313
  H        14.8220063734        2.4926378689       12.4019962395
  H        14.2913362930        5.0419599952       13.0600242352
  H         4.3865996387        4.7442620283       13.4651093395
  C         9.7151659511        9.3235721674        5.9291240922
  C        10.8236746880        8.1322278755        5.5712893699
  C         4.8238903962        7.3122310107        9.6116218228
  C        12.8741113489        6.3878938952        9.2341372333
  S         6.2584464751        7.9418604961        8.4172967590
  S        14.2114351076        6.2980931582        7.6481209800
  C         5.3908262620        6.5623497480       10.7450164485
  C        13.4151682569        5.5648214380       10.3051767078
  O         8.6969125347        8.7648890678        7.0770200900
  O         4.4585708976        6.1259236878       11.8199935811
  O        12.7416222230        5.3755815910       11.5617955946
  C        15.2621882135        5.0785592846        8.6048108332
  C         7.4071498137        6.8660585939        9.3670486194
  C        13.4706188513        4.3632639007       12.5426677959
  C         5.1704831859        4.9452359203       12.5892627742
  C        14.6759995097        4.8218893052        9.9479749497
  C         6.8282009470        6.1924165522       10.5714290755
  C        14.1761594815        3.1902542339       11.7150196872
  C         6.6349267426        5.5121445580       12.9390309998
  O        11.7215976539        8.2755817121        6.7935876411
  C         9.4891399905        7.8937953310        7.9855656069
  O         7.5144452657        5.4171286976       11.6438494100
  O        15.2829277698        3.8985189778       10.9105960162
  C        10.9649790160        7.7371530676        7.9429358252
  C         8.8522053335        6.9940561804        8.9987186787
  C        11.5541473545        6.9055205507        8.9863146398
  S        10.1235696173        6.1598095628       10.0248288843
  H         9.0148874918        9.6560221132        5.0825746546
  H        10.2215462045        7.0755661730        5.4551245748
  H        13.4832980756        2.4515859503       11.1088752376
  H         7.1661548649        4.7630301137       13.6527185074
  H        12.5558736209        4.0302256564       13.2150750356
  H         5.1665298400        4.0089162456       11.8762090721
  H        16.2054993330        4.6477850818        8.1132994630
  H        -0.0184159034        8.9662920814       10.4202778950
  O         5.5478762534        9.0752379490       13.0019455581
  O         6.5118446741        9.0943884238       11.9728873125
  H        12.1078000991       14.2080301095       11.0469123947
  H         9.6381590734        5.8827116486       14.3025590175
  H        12.5341188796        9.7682138942       12.1283098736
  H         9.6059570683        8.5870715610       14.3733176102
  H        11.2296837982       14.3132672988        7.1196684216
  H        12.7009624823       11.9060881893        9.1584916522
  H         4.9639860387       15.4402576761       11.2990650005
  H         8.5005720737        7.7594379489       17.4270598412
  H         7.7555502986        1.9020544609       14.5548634153
  H         9.7632215667        3.2365403403       12.9826919285
  H         8.1917025137        5.7180926458       18.9626542393
  H        10.0258553221        4.8941474539        2.2481763583
  H         3.2122703064       -0.9225960104        8.2355164896
  H         2.0057831910        2.0317750231        6.2659465463
  H        -2.0928601375        1.6731361569        5.3818613640
  H        -0.7366876930        1.2790007975        6.0352760893
  H         4.9426782898        3.1037570528        5.6224589033
  H         5.2778447705        2.7971283596        8.6410775809
  H         0.5872970421       -1.4074061549        8.9842802865
  H        -1.3850973602        0.3298235969        8.1851259025
  H         8.3872369067       19.7791543737        4.3741601597
  H         5.8937688374       11.5121203718        7.0368417881
  H         8.7298325953       13.2731734221       10.3139295149
  H         8.8271311500       10.4491505758       10.6701570757
  H         8.2089270109       14.8001945718        8.1142271613
  H         4.1943167292       15.1918570174       14.7777453850
  H         2.3967187329       12.1936125591       12.4621456217
     165
 i =     5700, time =     2850.000, E =     -5831.4551083791
  H         3.6579407917        1.6193002059        8.4313504205
  O         4.0021962362        2.5833131761        8.7070871151
  H         3.7704945248        3.9046640102        7.1896552783
  H         4.3935378263        5.4745136206        6.8290258089
  O         3.8056274740        4.6906766141        6.4726854084
  H        12.9906572833       11.0516135992       10.3191553810
  O        12.2796949053       11.7036127778        9.9626113226
  H         8.3091122118        8.0638113642       13.2681615989
  O         9.1482120403        7.8374738539       13.8303452866
  H         2.7087386985       13.5254444574        4.8403815032
  H         4.2040730961       13.4030194044        5.6289221515
  O         3.5317894402       14.0759934243        5.1792292896
  H        11.2859631355       -4.5599501516       14.5167973981
  H        10.4671049624       -4.4575559764       15.8885301584
  O        10.6695234626       -5.0988175854       15.0818458396
  O        -1.7182398183        1.0795622619        6.1490898899
  H         7.7857321546        3.5176862404        8.6979908836
  H         6.5429705540        4.3107700558        9.2012695939
  O         6.8804814517        3.3433140343        9.0883270025
  H         7.5502759520       13.8628476673        7.0348808324
  O         7.8381313508       14.8686310332        7.1110231177
  H         4.8351523103       12.9076467952       12.2109763856
  H         5.1200421594       10.0933498367       13.2480607568
  O         4.8473711622       12.2647041806       13.0264808555
  H         5.1666436817        1.4868638286        5.2865971873
  O         5.8716176585        2.2388451181        5.2218610455
  H        10.6327077636       14.0431620861        8.6721169830
  O        11.3458879049       13.7255774163        7.9642762232
  H        12.9290595688        8.0746339700       11.5167464758
  O        13.3674030172        9.0102594189       11.7974174208
  H        10.7265143117        4.7533202094       14.4944818117
  O         9.7749536489        5.0891290224       14.7219036018
  H         7.4519303909        1.5557292046       13.3300172025
  O         7.1027966609        2.4372601802       13.7597902836
  H         9.0474474596       18.3729217371        6.5459979608
  H         8.3313097456       17.0114444192        6.5440412183
  O         9.0875806590       17.4958446759        7.0753022232
  H         7.1709245961        2.0021479839       10.7064423196
  H         7.6682512619        0.4559746911       10.7050030436
  O         7.1489999582        1.1225613748       11.3106636614
  H        10.3571847682        3.0748787111       11.6071928104
  O        10.4133356226        2.8357300799       12.6361356304
  H        10.6600464519       11.3432579242       12.1365447359
  H        11.9426349482       12.1628247368       12.6978915919
  O        11.5487750253       11.2067943862       12.6316987839
  H         5.4769058770       13.1303708186        7.2714005100
  O         6.0262063003       12.5237696257        6.6082238068
  H         0.4533859945        0.3080263595       11.5051757032
  H         0.1497731939       -0.7033976320       12.6993810492
  O         0.7544617714        0.1109891198       12.4736348434
  H         9.8237733695       14.2447814502       10.9386600587
  O         9.0986690811       14.0650420545       10.1722789758
  H         8.2931173887        4.0056889986       19.4850569527
  O         7.9567974055        4.9832680860       19.5892825625
  H        10.7278430224        3.0088001454        8.5004571686
  H        12.0295373303        2.3959811348        9.1160408503
  O        11.2985166567        3.0694534875        9.3877778299
  H        11.5849583592       15.2977848371       12.0904655731
  O        11.7448915366       14.2734469338       11.9431567844
  H         5.5544151737       15.7833565509       14.1293877434
  H         5.2579639713       12.9051080667       13.7797023349
  O         4.9540354577       14.9496039022       14.3860169401
  H         2.0972818609        0.5398498113        5.9270240005
  O         1.2979767528        1.2138528441        6.0645805244
  H         1.6838632292       10.9164568724       12.0888666839
  O         2.1103857720       11.7114674788       11.5710029461
  H         8.9824750506        5.5249620279        1.6744193367
  O         9.3003227088        5.3627871024        2.6554023034
  H         1.4105907478       -2.2647865907        9.8577931620
  O         1.4918575940       -1.8752473697        8.8920003428
  H        -0.2951397899        1.2618312610        8.0125902121
  O        -0.6907496331        0.6923453062        8.7757558662
  H         4.3184543470       -0.5919974925        9.4538427463
  O         4.2156327406       -0.9832459306        8.4659958908
  H         3.1566774247       15.2165169575       11.5197873247
  O         4.0255335612       14.7971930648       11.1035953586
  H         7.3932845201       18.3111519892        5.0266384387
  O         7.8423269383       19.2487577585        5.0084075899
  H        10.3041430880       11.0500358452       10.2672848567
  O         9.3864333592       11.3925884231       10.6568293433
  H         9.3963478193        6.8717973179       16.4767989150
  O         8.8843223880        6.9205084513       17.3743280498
  H         2.1724240218       11.3818520642        6.7695177180
  H         3.5056278203        9.7977582851        5.2260078247
  C         1.6184054084       10.3538242566        6.4838141677
  C         2.7963935421        9.3109954872        6.0324390269
  O         0.8168898101        9.8067302600        7.6353956915
  O         3.6976042356        8.9549710245        7.2863265125
  C         1.5132358017        9.1529187291        8.6439576597
  C         2.8849265271        8.6910615413        8.5072884850
  C         0.9504468536        8.7664500954        9.9245332958
  C         3.4661702835        7.8557354016        9.5273763319
  S         2.2234771652        7.6475277716       10.8528356138
  H         0.8102673948       10.5310696001        5.6273722205
  H         2.3474551379        8.2716128698        5.6058397088
  H         9.9206858002       10.4224983887        6.1440976934
  H        11.5272616092        8.8499113746        4.7316737758
  H         6.8206005543        6.5708451986       13.4066222887
  H        14.8328190205        2.5518233507       12.5299639023
  H        13.8831880759        5.1275101758       13.4584220496
  H         4.4483667364        5.2151946409       13.4876307729
  C         9.5353723807        9.3322775342        5.9329473052
  C        10.8272050304        8.3676446908        5.5423599268
  C         4.8686864962        7.4487555372        9.6124278430
  C        12.9538465211        6.4139490814        9.1373985906
  S         6.1654806122        7.8900553100        8.4965317266
  S        14.0899758360        6.2811388219        7.7549401686
  C         5.3638269723        6.4934315957       10.5776751730
  C        13.5197623020        5.5819986481       10.2775796637
  O         8.7525639266        8.8003832943        7.0964097314
  O         4.4702683447        6.0588670349       11.6185048027
  O        12.8668019226        5.4816154349       11.5823479303
  C        15.2026775228        5.0935196869        8.5784282022
  C         7.4490131253        6.8256868783        9.4491279554
  C        13.3438179646        4.4264787942       12.6858986337
  C         5.2285251480        5.1076999013       12.5976273811
  C        14.7237941928        4.8147400231        9.9642169337
  C         6.8048402223        6.1836849653       10.5580121016
  C        14.2072544844        3.2836523169       11.8764820273
  C         6.6971871598        5.4847023749       12.9842374953
  O        11.7776479895        8.1594024578        6.8166733347
  C         9.4830750051        7.8946748116        7.9669872489
  O         7.5450178841        5.4451998200       11.5870026112
  O        15.3421391842        3.8306449254       10.8957219758
  C        10.9657646937        7.7433482547        7.9594422030
  C         8.8339307868        7.0693736621        9.0280198246
  C        11.5109040599        6.8221358252        8.9586642673
  S        10.1407301286        6.1679317811       10.0733862976
  H         8.7834280344        9.4574430924        5.0770544849
  H        10.3572709017        7.3199120465        5.1674569363
  H        13.5213837019        2.5489388910       11.2923391956
  H         7.2932054893        4.7210990687       13.5984711897
  H        12.3354485559        3.9057078573       13.0041599539
  H         5.0435575237        4.0748022357       12.0814266510
  H        16.2358619868        4.7874793091        8.1907777443
  H        -0.1352111604        8.7816812512       10.2489033817
  O         5.5476820371        9.0150057464       13.1851238395
  O         6.4951006823        9.0890910303       12.0550346895
  H        12.3079635691       14.0861320165       11.0750821709
  H         9.7462149896        5.9826463179       14.1612777243
  H        12.7284314982        9.5660259930       12.3859625003
  H         9.5569152007        8.7009604384       14.1346365811
  H        11.1573020572       14.2635617424        7.1205641790
  H        12.3830205712       11.8178053772        8.9504247727
  H         4.8218418119       15.4126095941       11.4449176542
  H         7.9816047412        7.3715827506       17.1528340952
  H         7.6159221709        2.6203787350       14.6019603366
  H         9.6111271030        3.3621402444       13.0965848768
  H         8.4390450033        5.4605686404       18.7897848345
  H        10.3049844755        5.2193133986        2.4940618444
  H         3.4533736923       -1.6818007610        8.5423670634
  H         1.7405918083        2.0212646497        6.5808790374
  H        -2.1896359213        2.0082248970        6.0061919675
  H        -0.8385512819        1.1700632638        5.5593959036
  H         5.3091754055        3.1081744978        5.3303553606
  H         5.0492587005        2.5514425131        8.5536593410
  H         1.0153889462       -0.9150929066        8.8588641921
  H        -1.4443933423        0.2540175472        8.2356257716
  H         7.9938775095       19.3895682878        3.9879649912
  H         5.7976797940       11.5554055990        6.9089633900
  H         9.1287306263       13.0296673993       10.1231115993
  H         8.7802419349       10.6255032423       10.3652517749
  H         8.0734031174       15.0422842379        8.0795705915
  H         4.0351606147       15.3446467792       14.1136190409
  H         2.9553093811       11.9852723575       12.1083912339
     165
 i =     5750, time =     2875.000, E =     -5831.4339962094
  H         3.4328326302        1.5305627902        8.5214860359
  O         3.7451542263        2.5211452123        8.7028774857
  H         4.0071241940        4.0075486658        7.3991143270
  H         4.3012285444        5.5480999906        6.7556810722
  O         3.9032256119        4.6152525503        6.5623236785
  H        12.6647259302       10.7366649062        9.7653339593
  O        12.3249979791       11.7315662438        9.8101298366
  H         8.4797259458        8.2667635885       13.1167104707
  O         9.1600298519        7.8299448895       13.7362969524
  H         2.9650160042       13.2260238099        4.6548183762
  H         4.3374462314       13.7566459422        5.3522789082
  O         3.4315670185       14.0842568715        5.0036638062
  H        10.9763335445       -4.5418860473       14.1802540684
  H        10.3488353329       -4.4679645792       15.6302392595
  O        10.7190734621       -5.1174984737       14.9585127222
  O        -1.7441829730        1.0552869892        6.0519389751
  H         7.5353350261        3.2356582519        8.4268787625
  H         7.0467919085        4.2383896123        9.5782034295
  O         6.9658532379        3.2601369669        9.2899112962
  H         7.3153294750       14.0973964031        6.7998815935
  O         7.7632864384       14.9452786099        7.1752173428
  H         4.6219643947       13.0421913070       12.4196815817
  H         4.9193392852        9.9770021040       13.0392944009
  O         4.9443034244       12.1983636902       12.9967974002
  H         5.9723881278        1.0279050797        5.3234759316
  O         6.0461228197        2.0836221665        5.3365971844
  H        10.4269092873       14.1978092878        8.5015787034
  O        11.1465442965       13.7121400698        7.9748049974
  H        13.6179604489        8.0744180347       11.7698240665
  O        13.6721919506        9.0877608675       11.7732765652
  H        10.8284781676        5.0076166033       14.2666874676
  O         9.8998650693        5.2811156404       14.6013721936
  H         7.7446912523        2.0427942176       13.0408658551
  O         7.1614596338        2.5932354603       13.7183495003
  H         8.8690814769       18.0620958675        6.1814574397
  H         8.9876802876       16.6601409483        6.9268940303
  O         9.2257917376       17.6635230642        7.0425429211
  H         7.2112561982        1.7185358546       10.5169910001
  H         7.6213652410        0.1579009677       10.9592998803
  O         6.9232295498        0.9801332751       11.1798741764
  H        10.3658237129        3.0661500586       11.6287791848
  O        10.2833078856        2.8993877259       12.6720056013
  H        10.6777384617       10.9683746176       12.1729090678
  H        11.5686969393       12.2451458813       12.5348821789
  O        11.6025173976       11.1915828130       12.6236468474
  H         5.4699326273       12.8392736396        7.5952580220
  O         6.0453240254       12.6474254271        6.7387147964
  H         0.2792560539        0.5080054644       11.5514503330
  H         0.0388858933       -0.4130964178       12.8391628794
  O         0.8068024855        0.0953211699       12.3578020344
  H         9.8942788574       14.2251966490       10.9348362824
  O         9.1269127416       14.0421201904       10.2351725350
  H         8.6655747884        4.0439954140       19.5928822003
  O         8.0445483439        4.8556137172       19.4051028942
  H        10.7246844936        2.4494546443        8.8157530160
  H        12.2395337867        2.5007872701        9.3071199102
  O        11.3193945694        2.9894747952        9.4962457177
  H        11.7648310687       15.4372769495       11.9179061385
  O        11.6348854773       14.4250918438       11.7921119218
  H         5.2751157728       16.0062072853       14.3366588775
  H         4.8401983989       12.5730773767       13.9468721466
  O         4.7932015412       15.0570505927       14.3143645630
  H         1.9531090632        0.5768121827        5.8241714773
  O         1.1734274973        1.2718755071        6.0340783961
  H         1.1885283287       11.3201153463       11.9291281535
  O         2.0300428777       11.7907840187       11.5640718944
  H         9.0589526308        5.2527176980        1.7178321724
  O         9.3797453448        5.3001614634        2.7101314202
  H         1.5341019266       -1.6778385687       10.0720660873
  O         1.4401594459       -1.8521297225        9.0470809372
  H        -0.4435595285        0.9102745917        7.8677149636
  O        -0.7699728408        0.7190549875        8.8684461179
  H         4.5073279382       -0.7130603843        9.5246952663
  O         4.2079222316       -0.9882654985        8.5413751478
  H         2.9878957167       15.1346718017       11.4190449233
  O         3.9631948715       14.8307810745       11.2056010920
  H         7.2514578886       18.4633212471        4.6758939030
  O         7.9128228511       19.2406104986        4.9316668955
  H        10.1201058337       11.3942558842        9.9354331742
  O         9.3871849778       11.3188591956       10.6622163928
  H         9.4294467146        6.4890897331       16.5554235226
  O         8.8498393099        7.0707729566       17.1799003753
  H         2.0937198450       11.3716763590        6.7192515905
  H         3.5842041692        9.9638238746        5.3794394188
  C         1.6494320684       10.2929430294        6.4160658330
  C         2.8959979135        9.3001581518        6.0574818540
  O         0.6550866822        9.7430423598        7.5718048936
  O         3.7412580888        8.9646810377        7.2459477110
  C         1.5025932836        9.1072529822        8.6375604031
  C         2.8966383004        8.6519519090        8.4196772377
  C         0.9830224694        8.5976188819        9.9441746192
  C         3.4359032832        7.8323740594        9.5326514159
  S         2.0884804356        7.5372807486       10.8719511278
  H         0.9577524607       10.3081595748        5.4494785996
  H         2.6462742863        8.2847400824        5.4774454734
  H         9.7076724799       10.5133095777        6.0765219723
  H        11.5269175895        9.2918474496        4.9170648276
  H         6.7921178377        6.6572789477       13.2329463524
  H        14.7248388700        2.7682127234       12.8049481639
  H        14.0586060580        5.1308205673       13.3204892012
  H         4.5838223951        5.3251631423       13.7752219789
  C         9.5252743995        9.3821407170        5.8893657482
  C        10.8640677691        8.6013184451        5.5978412383
  C         4.8236557406        7.3738051995        9.7140435781
  C        12.9369682598        6.2475885451        9.2437950170
  S         6.1522903058        7.8893176032        8.3958014417
  S        14.0684385201        6.2798878288        7.7374227308
  C         5.3898858148        6.3980938062       10.6507411758
  C        13.5235793101        5.4673152122       10.3451603867
  O         8.7127352588        8.6871826033        7.2060606569
  O         4.4656442054        5.8376300468       11.6687648148
  O        12.8160917127        5.6970722966       11.6512999764
  C        15.2368162879        5.0734782259        8.6286236560
  C         7.4807776433        7.0788028457        9.4324226329
  C        13.3896563887        4.5707570002       12.5289244457
  C         5.1966512675        5.0697191698       12.7797020075
  C        14.7400609153        4.7244837543       10.0189167623
  C         6.8440374279        6.3037838339       10.5296307786
  C        14.2555143819        3.3800464950       11.9345905172
  C         6.7033644865        5.5420678271       12.8666961200
  O        11.7709791658        8.1765699146        6.7793994923
  C         9.5465310018        7.8688754030        8.0360655522
  O         7.5754157435        5.5245437449       11.5400059263
  O        15.3920397356        3.8488450010       10.9515840526
  C        10.9725547117        7.5361577439        7.8143025043
  C         8.9337498444        7.1320252024        9.1916058562
  C        11.5110516480        6.8132391015        9.0332785317
  S        10.2060780397        6.1987974992       10.1453531405
  H         8.8357905352        9.3052637860        4.9837172316
  H        10.5459060172        7.5940138334        5.0255246653
  H        13.6845162331        2.5735823604       11.3275760435
  H         7.3751982508        4.8740822667       13.5098034343
  H        12.4813149288        3.9660563491       12.9284423178
  H         5.0089361299        3.9508209229       12.4484620262
  H        16.1830321086        4.6171317857        8.1547719198
  H         0.0751365106        9.0034018665       10.5272663441
  O         5.5807275421        9.0969529669       13.3417582951
  O         6.5131847639        8.9930413424       12.1745427102
  H        12.1978686757       14.0662006104       10.9946420283
  H         9.7148405382        6.1983784019       14.1598917020
  H        12.8757303786        9.5558922512       12.3059082480
  H         9.5121039214        8.5060186909       14.4014472823
  H        11.3910830404       14.1879059408        7.0705744430
  H        12.4977083432       12.2010745195        8.8779606988
  H         4.5527505839       15.6498870027       11.4585561478
  H         7.8792397148        6.9421745514       16.8574369737
  H         7.6505891800        2.5908914930       14.6952097154
  H         9.4788249097        3.4957216578       12.9769070481
  H         8.5739121976        5.4138169170       18.7031853164
  H        10.4094316837        5.1383613936        2.6184120111
  H         3.2218060249       -1.3343805279        8.5655481877
  H         1.6400645877        2.1980700728        6.0868896059
  H        -2.1458414095        2.0150206121        6.2042547784
  H        -1.1704157228        1.1637773753        5.1994443193
  H         5.1086756666        2.4136401174        5.0259235192
  H         4.7768078315        2.4202176087        8.9096197529
  H         1.0585878152       -1.0198099897        8.6250765004
  H        -1.3819424372       -0.1188241912        8.6495847598
  H         8.4681888733       19.3794247249        4.0624508731
  H         6.2740041709       11.6337249306        6.6878994159
  H         8.7653425751       13.1103369886       10.4965358873
  H         8.7070081272       10.6238707041       10.2732556320
  H         8.1776858680       14.5906623819        8.0862865121
  H         3.9160183589       15.4086065643       13.8426735282
  H         2.8305787151       11.2519878085       11.9144592703
     165
 i =     5800, time =     2900.000, E =     -5831.4735007019
  H         3.6665290692        1.4794340307        8.3499632033
  O         3.5394163756        2.4184879319        8.7418772695
  H         4.0533098475        3.8647201072        7.4002269831
  H         4.7038317986        5.2468765136        6.7241525496
  O         3.9371965092        4.5555328213        6.6353223930
  H        12.9792585696       10.9629965620        9.6122986480
  O        12.3129249663       11.7650270096        9.6366018499
  H         8.2945211871        8.2333465753       13.1431671869
  O         9.1454827693        7.8654774559       13.6249992785
  H         3.5602934539       13.3293403908        4.2115654578
  H         3.9122904877       13.8527356952        5.6994003029
  O         3.3421707625       14.0984168652        4.8534207196
  H        10.8563678779       -4.3771484907       14.2327877549
  H        10.2018959041       -4.8322142077       15.7572774254
  O        10.7515083970       -5.1498473380       14.9203312064
  O        -1.8772443198        1.0260619266        5.9625770123
  H         7.0061440564        2.9439579446        8.3275651900
  H         8.0382680094        3.4526161933        9.4779512132
  O         7.0329822469        3.1176415046        9.4012512436
  H         7.2247074561       14.2992195153        6.7496115678
  O         7.7828022911       15.0169614297        7.2952416964
  H         4.7293511284       12.9441886072       12.4046301093
  H         5.3900398812       10.3186145601       13.1411050105
  O         4.9802782237       12.0912858239       12.9610723550
  H         6.8583620602        1.2228642442        5.4868863172
  O         6.1187063093        1.9242140440        5.4349943700
  H        10.0900922436       13.7086257671        8.3473036865
  O        11.0649338915       13.7390781287        7.9484418621
  H        13.4436830517        8.3435849046       12.3404993023
  O        13.8588195387        9.1566903567       11.8362159196
  H        10.9704231464        5.3575170974       14.1913497069
  O         9.9732059485        5.4472808276       14.4957863105
  H         6.9881438906        2.1606372694       12.8337143434
  O         7.2157399710        2.6731473720       13.7572952085
  H         8.8937210406       18.3714041798        6.3682003136
  H         8.8956148410       16.8726880688        7.1005073298
  O         9.3815551064       17.7914189474        7.0546087228
  H         6.8424878719        1.5680846946       10.3320372244
  H         7.5340020381        0.1426721977       10.9425650544
  O         6.6928698899        0.8399468712       11.0812077733
  H        10.2182828418        3.0185720279       11.6131979741
  O        10.1911201345        2.9351978370       12.6303662229
  H        11.0040438300       11.0759420109       11.7632748106
  H        11.9091310365       12.1238702156       12.5153150167
  O        11.5765238465       11.1670204905       12.6469113404
  H         5.2718356407       13.0106933485        7.5802416408
  O         5.9840282265       12.7512842148        6.8375394069
  H         0.0250949578        0.4916514631       11.6227290558
  H         0.4227647070       -0.5184246873       12.8194380586
  O         0.8583162892        0.1554282911       12.1567390212
  H         9.8845364623       14.5280595542       10.7979789405
  O         9.0661228082       14.1612135243       10.2772555500
  H         8.7407830403        4.0789074109       18.7124342181
  O         8.2131309099        4.7470574465       19.3026509974
  H        10.8106779214        3.1121302969        8.8004040702
  H        12.2238441739        2.4520110371        9.1588966771
  O        11.3668482249        2.8304956167        9.6390053994
  H        11.6173829575       15.5648018174       11.7805093318
  O        11.5608183766       14.5339334881       11.6235040742
  H         5.3078539040       15.9115240815       13.9949640083
  H         4.8344536090       12.4746911133       13.9215028525
  O         4.6330356066       15.1878394199       14.2905267161
  H         1.6844828182        0.5618683284        5.6071328608
  O         1.1439594388        1.3276711509        6.0324207108
  H         1.1220140879       11.1874152365       11.4555005801
  O         1.9132968461       11.8549297056       11.5839523206
  H         8.9033445107        5.3056429789        1.8057384325
  O         9.4974831900        5.2740997142        2.6806626736
  H         1.5887452551       -2.1879420610       10.0436900009
  O         1.3765739693       -1.7593148611        9.1299739690
  H        -0.8829277879        0.9872100433        7.9755364525
  O        -0.8395511166        0.6827461355        8.9994699323
  H         4.5710532374       -0.8555267697        9.4294622062
  O         4.2347205373       -1.0236734822        8.4839571859
  H         3.0020014908       15.3069871236       11.5564874225
  O         3.9098862857       14.8342587145       11.4200889702
  H         7.2808667466       18.7162420270        4.4240773777
  O         8.0340306423       19.2000500645        4.9339946965
  H        10.0519272671       11.2226872235        9.7953855774
  O         9.4023498115       11.1334769125       10.6175184402
  H         9.4623640514        6.5311557807       16.3778935810
  O         8.8234287939        7.1014567916       16.9922760776
  H         1.9538028844       11.3284851482        6.9700543503
  H         3.5815499397        9.7324540136        5.2532147491
  C         1.6053150197       10.2962361686        6.4824084004
  C         2.8270320024        9.3348410987        6.0168080320
  O         0.7046972253        9.6367899027        7.5196685394
  O         3.7680045054        8.9806832556        7.3122678488
  C         1.4691411360        8.9188101482        8.5035980295
  C         2.9008125060        8.5820914627        8.3669970991
  C         0.8083948712        8.6390668198        9.7799354630
  C         3.3722186461        7.7923142145        9.5188233332
  S         2.0122098311        7.5085596725       10.8358821679
  H         0.8771613679       10.4197788789        5.5505999702
  H         2.4422821432        8.2684123858        5.7135440284
  H         9.7884239544       10.4460836215        6.5257636790
  H        11.5878220713        9.4826755531        5.0633388733
  H         6.7668956196        6.8405822257       13.2119754067
  H        14.8060414425        2.6326219733       12.6591536053
  H        14.3266802963        5.2664141185       13.3105986233
  H         4.7325744449        5.2020384576       13.8320445138
  C         9.4903124228        9.3642345677        6.1310582072
  C        10.9419961328        8.6441410925        5.5574715529
  C         4.7456130435        7.2111306677        9.5474049387
  C        12.9374869033        6.2431165427        9.0847806403
  S         6.1421422353        7.8985999234        8.3467599491
  S        14.1909603527        6.1557539438        7.7388542220
  C         5.3372303938        6.5041514130       10.7338313563
  C        13.4730915532        5.5735526888       10.2743317964
  O         8.7526690495        8.5624765852        7.1712698544
  O         4.5049822977        5.6855085211       11.6304853234
  O        12.8975950535        5.6254420456       11.5932457898
  C        15.2387706364        4.9928493092        8.6594352510
  C         7.4317151144        7.1841506883        9.5725984085
  C        13.5019244467        4.6414710183       12.7474114243
  C         5.3734256206        4.9653111083       12.8547172200
  C        14.6965290644        4.8384598836       10.0442187781
  C         6.7656921503        6.3898070461       10.6802275581
  C        14.3006946235        3.4312695639       11.9544208974
  C         6.8085752422        5.6865971048       13.0095103236
  O        11.7712193755        8.2325926656        6.8354778072
  C         9.5539500902        7.8069012245        8.0089083516
  O         7.6036007560        5.5559173273       11.5262303984
  O        15.3643836538        3.9896489575       10.9975617270
  C        11.0177547232        7.6196618763        7.8595867334
  C         8.9160656361        7.2288218366        9.2364197283
  C        11.5338379354        6.7335755285        8.9042403739
  S        10.2336622678        6.2659668189       10.2666305464
  H         8.7531892806        9.5552355154        5.2704390054
  H        10.7867464912        7.6845690426        4.8837403182
  H        13.5621532556        2.8391667336       11.2708543566
  H         7.5043337387        5.1564937126       13.7604526802
  H        12.5485462898        4.2837957243       13.2655750471
  H         5.4204947448        3.8106822061       12.5924733698
  H        16.2564885518        4.7625663685        8.1571742259
  H        -0.3331016220        8.6133569974       10.0072443371
  O         5.6370955702        9.2240627998       13.3849249043
  O         6.5273999314        8.8670892334       12.3391671799
  H        12.0642898696       14.3067692061       10.7569283444
  H         9.5976283935        6.2833714517       14.0034401065
  H        13.3276556688        9.9792600278       12.1594141183
  H         9.7858000467        8.6086241155       13.9535724511
  H        11.1529879503       14.5293157413        7.3019374746
  H        12.1842646384       12.1595271679        8.6746467290
  H         4.6075515124       15.6052362538       11.3562198240
  H         7.9018977632        7.0387498808       16.5163305052
  H         8.0430929856        2.1836424529       14.1013402688
  H         9.7841593686        3.8260326751       12.9422274737
  H         8.4656839335        5.6516288308       18.8297149061
  H        10.3711870202        4.8661909397        2.3177815820
  H         3.2097202593       -1.2826771558        8.5547618887
  H         1.4249842521        2.2061840384        5.5756306557
  H        -2.4405867286        1.8642677027        5.8908826359
  H        -0.8770920168        1.2449430625        5.7106737257
  H         5.2501350051        1.3244370504        5.4873557303
  H         4.4485892866        2.5955046866        9.1956254267
  H         0.6379303363       -1.0252835878        9.2351822602
  H        -1.7112471210        0.0854427597        8.9441749885
  H         8.5540890748       19.6522613674        4.1433459500
  H         6.4051955654       11.8626475375        7.1204871958
  H         8.9923624118       13.1260299006       10.5343695900
  H         8.8227562755       10.2848986251       10.4091274424
  H         7.6093228084       14.6344755416        8.2443673171
  H         3.9016035793       15.5322659136       13.6512635147
  H         2.6135837160       11.3554299867       12.1985349261
     165
 i =     5850, time =     2925.000, E =     -5831.4738438919
  H         3.8385795585        1.4242804468        8.4435965684
  O         3.4139680256        2.3140222991        8.7998908049
  H         3.6705576271        3.6800706756        7.2295003560
  H         4.9775302838        4.3517417551        6.6434214435
  O         3.9400024612        4.5575212552        6.6932488654
  H        13.2269156117       11.4436795833        9.3579879699
  O        12.2700548037       11.7733331026        9.4687955253
  H         8.1293029916        8.2851465994       13.2130659169
  O         9.1174965082        7.9819595771       13.4523140811
  H         4.1078541467       14.0100414105        4.1276247989
  H         3.5151738530       13.4302456726        5.5225899249
  O         3.2727833659       14.1382634929        4.7878209267
  H        11.0751090576       -4.2758783478       14.5052395263
  H        10.1101983691       -5.1052023769       15.7406113133
  O        10.7502820277       -5.2359780602       14.9418182086
  O        -2.0147707380        0.9984187445        5.9613117268
  H         6.6576018247        2.7534310666        8.4708168675
  H         8.1663386230        2.8517895832        9.1936120843
  O         7.1363575529        3.0044956292        9.3968463809
  H         7.3136500995       14.1164174041        7.4501931579
  O         7.8495908997       15.0522882244        7.4528403165
  H         5.0904765271       12.4910289979       12.0636005023
  H         5.4408780099       10.4107382075       12.9273497341
  O         4.9204470823       12.0289513076       12.9694132180
  H         7.0676940954        1.4942094172        6.0459763697
  O         6.1789320327        1.7704588684        5.5322074069
  H        10.1753058982       14.0865922752        8.5010382902
  O        11.0189023039       13.8176093034        7.9191354710
  H        13.2054197104        8.5947627367       12.4711382354
  O        13.9011755575        9.2629204134       12.0402966429
  H        11.0274002037        5.7146439033       14.6161965672
  O        10.0589423986        5.5430030121       14.3685359537
  H         6.7267417151        2.2647790210       12.9385875935
  O         7.2590286865        2.5748105008       13.7580553439
  H         9.2608596515       18.5550319132        6.3845862658
  H         9.1651219472       16.9492421314        6.9098743765
  O         9.5152017762       17.9054025552        7.1552553696
  H         6.6719920648        1.6575141010       10.5004060591
  H         7.3219371006        0.1621089786       11.0001428004
  O         6.4389427287        0.7191125862       11.0013408743
  H        10.4708902681        3.3358408708       11.6556915432
  O        10.1397130495        2.9497819406       12.5679287118
  H        10.7890569342       11.2056678147       12.0103799371
  H        11.8972304131       12.2294842027       12.4727172598
  O        11.6363287771       11.2174159805       12.6188957334
  H         5.2346862007       13.2602543556        7.4559175901
  O         5.9478703811       12.7957831183        6.8539892574
  H         0.0458609785        0.1962168223       11.3778544150
  H         0.9963988686       -0.7450143437       12.2183567646
  O         0.9052117609        0.2590087113       11.9483496605
  H         9.7837847649       14.5847791531       10.7489398752
  O         8.8935190677       14.2394309828       10.2906078506
  H         8.3792395114        4.1075011890       18.3601369149
  O         8.4526306456        4.7124486209       19.2047684261
  H        11.0304670814        3.3394522057        9.0072265979
  H        12.2090041166        2.2569631704        9.2672120758
  O        11.4004657417        2.6789380651        9.7232270608
  H        11.6070155089       15.6617114287       11.6756407637
  O        11.5350118463       14.6456410489       11.4708020004
  H         5.4312360207       15.7555334996       14.1577618630
  H         5.1849225488       12.8098868591       13.6544652745
  O         4.5171353987       15.3114042412       14.3628796297
  H         1.2602102278        0.5488279918        5.3994663582
  O         1.1232761236        1.3717720622        6.0015060847
  H         1.8800356119       10.7961741664       11.4468180978
  O         1.7301087845       11.8250306119       11.6618363362
  H         8.8827894680        5.2701644582        1.8102421240
  O         9.6142932863        5.2930015730        2.5435169109
  H         1.6912240785       -2.2416226963        9.9386069863
  O         1.3440514189       -1.6656368305        9.1336904382
  H        -0.5321394831        1.1250121677        8.3954167343
  O        -1.0207311108        0.6206081156        9.1532795831
  H         4.3427881317       -0.7500679522        9.4539361472
  O         4.1130069345       -0.9762486839        8.4812865162
  H         3.1708868447       15.3204965925       10.9805616604
  O         3.8341950822       14.7782005352       11.5832288129
  H         7.1778488588       18.8042651296        4.8379264384
  O         8.1354518439       19.1860222185        4.9836115514
  H        10.2860865785       10.5204182185        9.9846941184
  O         9.4427595452       10.9325614323       10.4986742028
  H         9.4738504864        6.7591339414       16.0975402669
  O         8.7898375020        7.0555390418       16.8368685289
  H         2.0727846444       11.1436293269        7.2174476326
  H         3.5171317117        9.7408776410        5.2938356466
  C         1.6582575723       10.3515685786        6.4747637575
  C         2.7588591369        9.3296901552        6.0422498520
  O         0.6448103297        9.5748786707        7.3585359497
  O         3.6355358286        9.0287941244        7.2673999201
  C         1.3712761473        8.9155709532        8.4353175088
  C         2.8114272356        8.5557215948        8.3573025984
  C         0.7781653446        8.3171673164        9.6307828162
  C         3.3259905785        7.6384816219        9.4344431759
  S         1.9448574189        7.5744708033       10.7139282529
  H         0.9895932524       10.7706209607        5.5996764027
  H         2.3113270008        8.3238038590        5.6675231160
  H         9.8353635563       10.4345624737        6.9360540356
  H        11.5263747801        9.2659688554        4.9501130315
  H         6.8685918795        6.7991446675       13.5347735432
  H        14.8277757760        2.8534698227       12.8076222492
  H        14.5293843802        5.4014413524       13.1651747273
  H         4.8383750515        4.9630519964       13.7114713534
  C         9.6540780079        9.5000161382        6.2002299496
  C        10.8876045616        8.6420856191        5.6954877652
  C         4.7719756089        7.2296620491        9.6415038729
  C        12.9722364974        6.2421630911        9.1495417918
  S         6.0940752379        7.8288092925        8.4847219321
  S        14.2970519665        6.0376099212        7.6084254928
  C         5.3975458509        6.3503621523       10.6501669885
  C        13.5103499691        5.5954380889       10.3067392304
  O         8.6481896561        8.4582679857        7.0213983791
  O         4.6329217689        5.6731316888       11.6463639755
  O        12.8651191702        5.5392724629       11.6255725866
  C        15.3985058910        4.9342797181        8.6808149912
  C         7.4717066683        7.1603646088        9.6173247327
  C        13.6287901019        4.7435628869       12.7380834071
  C         5.4885701943        4.9875433933       12.7375633232
  C        14.7953187418        4.8320081522       10.0486597583
  C         6.8115517848        6.4312750636       10.7410952309
  C        14.2890264728        3.4881738932       11.9837770814
  C         6.8744684272        5.7048932182       13.1050431195
  O        11.8146749731        8.2551873647        6.8878620575
  C         9.4184853704        7.8525096810        8.0591050556
  O         7.5722103193        5.7322753591       11.6879404649
  O        15.4375131071        4.0643115148       11.1261714653
  C        10.9877853081        7.6490156864        7.9777803450
  C         8.9121256196        7.1509716312        9.2804758426
  C        11.5790699625        6.7531273495        8.9558801212
  S        10.2443454380        6.3949899356       10.2860373734
  H         9.0739420230        9.8342450628        5.2563500349
  H        10.4603439575        7.6638450918        5.2157960918
  H        13.4892270853        2.8209638769       11.4136514115
  H         7.4852499890        4.9961541040       13.7851576358
  H        12.7726005921        4.4312349359       13.4324802954
  H         5.8116631637        3.9213484522       12.3653178490
  H        16.3361644992        4.4535584601        8.1829266494
  H        -0.2758837417        8.5635024330       10.1172635854
  O         5.6937456818        9.4213939985       13.4430495204
  O         6.6033204218        8.7785937433       12.4139594599
  H        12.0208146095       14.5018348431       10.5448996459
  H         9.6046987283        6.3768314730       13.9027538006
  H        13.3597639361       10.1421616441       12.0987613605
  H         9.6010494478        8.7064863755       14.0454243305
  H        11.0556462660       14.3538328451        7.0319118561
  H        12.0709427297       12.4138981257        8.6881660794
  H         4.7633903961       15.2348071488       11.3248453454
  H         8.0813124932        7.6084045502       16.3128952523
  H         8.2031204885        2.5974281688       13.3380184218
  H        10.1928647070        3.8212043051       13.1488010663
  H         8.1112338308        5.6412064131       18.8632418066
  H        10.2586019085        4.5205681360        2.2769614737
  H         3.1018759448       -1.2863333415        8.4793276947
  H         1.6565146613        2.1488842747        5.5672503511
  H        -2.4365929183        1.7166941419        5.3042550935
  H        -0.9918136847        1.2008751313        5.9862297339
  H         5.7231336049        0.8638942687        5.5380539712
  H         3.8873147546        2.4595384167        9.7066804582
  H         1.0682604473       -0.7356672208        9.5888084797
  H        -1.7563333787        0.1633557503        8.5882493009
  H         8.4806690510       19.3435176562        4.0087520033
  H         6.1862755501       11.8960399708        7.3326586343
  H         8.8154997187       13.2168334870       10.5366359869
  H         8.8598183681       10.1477019782       10.8410230531
  H         7.5577594542       15.4558002076        8.3532565415
  H         4.1860188479       15.2324129993       13.3871038275
  H         2.6261024901       12.1554458262       12.0477198075
     165
 i =     5900, time =     2950.000, E =     -5831.4634522563
  H         3.6492986917        1.1630707294        8.8723809555
  O         3.2936831524        2.1788430142        8.8518744989
  H         3.6600478517        3.7805787931        7.4644380018
  H         4.4104150817        3.8468779135        6.0969093788
  O         3.9670231400        4.5243093553        6.7698924311
  H        13.2522634916       11.7483982583        9.0848581078
  O        12.2323992145       11.7511603482        9.3247241486
  H         8.1015260445        8.3152677990       13.1865469111
  O         9.1317171549        8.1417220263       13.2461634843
  H         3.9920712983       14.5767460707        4.2267930382
  H         3.6924463157       13.3038334130        5.0689694120
  O         3.2226038180       14.1771583611        4.7552255417
  H        11.1585086560       -4.7053620467       14.2629501257
  H        10.8277121777       -4.8744872668       15.9549539369
  O        10.7176636245       -5.3411668128       15.0224983059
  O        -2.1182792859        0.9899985185        5.9967473041
  H         6.3756425419        3.2553102476        9.0295408727
  H         8.0401365950        3.1334262071        8.6635942089
  O         7.2532765249        2.8623169153        9.3028122809
  H         7.3832019668       14.2525000080        7.5903029637
  O         7.9539942549       15.1366622037        7.6049960460
  H         5.2067814859       12.4676728888       11.9900368228
  H         5.6019773075       10.5251614017       13.0898689054
  O         4.8212061762       12.0762446419       12.8996672118
  H         6.7764772622        1.0860022862        6.4119029174
  O         6.2672169741        1.6540904923        5.6810935658
  H        10.0404223209       14.4002052892        8.0363706466
  O        10.9790757252       13.9871578448        7.9081870692
  H        13.2841757333        8.5821679578       12.5061673731
  O        13.8900695306        9.3556701189       12.2450007105
  H        10.9412928211        6.0160049894       14.8468978742
  O        10.1985113281        5.6038838178       14.2422741272
  H         7.0937122829        1.5848283036       13.0992343581
  O         7.3284398777        2.3892239593       13.6959243422
  H         9.1068288139       18.3318789294        6.4178349216
  H        10.1657928247       17.1591965514        7.1157342730
  O         9.6259822869       18.0044294412        7.3036050773
  H         6.4918846501        1.4363015245       10.2656634499
  H         7.0226102049        0.0097788644       10.8837228066
  O         6.2232992941        0.6324201941       10.9542380374
  H        10.6088472411        3.2754238773       11.6238525612
  O        10.1349827804        2.9933412137       12.5304431547
  H        10.8950786941       11.1334492340       11.9921022700
  H        11.8404573018       12.3852102102       12.3549639757
  O        11.6906441110       11.3830724178       12.6342767683
  H         5.1472226066       13.1318447456        7.4330269279
  O         5.9592464893       12.8078526294        6.8674555960
  H        -0.0222240271        0.1243138428       11.2730652599
  H         1.1596684322       -0.6213829183       12.0316028343
  O         0.9287453381        0.3259406062       11.6649833422
  H         9.5919067217       14.4258841185       10.9368622177
  O         8.7142571676       14.2678736335       10.3479325620
  H         8.1572408565        3.9688710867       18.6487047673
  O         8.6613090991        4.7384415093       19.1166050665
  H        10.8666962626        2.7788318354        8.9547003239
  H        12.2809812963        1.9897896801        9.5122366348
  O        11.4438527312        2.5637797951        9.7899076796
  H        11.4322010694       15.7796737711       11.5434154230
  O        11.5143518832       14.7485268129       11.3418410337
  H         5.3138601700       15.9442270866       14.6973729590
  H         4.8477346562       12.9458912069       13.4722886046
  O         4.4686996356       15.3374460686       14.4700749115
  H         1.7289669943        0.5767021195        5.6500291695
  O         1.0668797130        1.3690435921        5.9410061728
  H         1.8655933782       10.8642490959       12.0639979267
  O         1.6509333808       11.7959162108       11.7107687040
  H         9.2835910013        5.5206582736        1.4521141768
  O         9.6529757798        5.2357870993        2.3777702635
  H         1.1354292234       -2.2903110973        9.8794160762
  O         1.3813911922       -1.5938229418        9.1118137350
  H        -0.3820155908        1.1788208010        9.3528908719
  O        -1.2380605349        0.5920399352        9.2520894028
  H         4.3489480677       -1.2681521107        9.3852048476
  O         3.8995827662       -0.8100466787        8.5280881776
  H         3.0343920348       15.4005971434       11.5645760789
  O         3.7836653406       14.6744661397       11.6191434010
  H         7.5754513860       18.3858727024        4.8482684807
  O         8.2087247343       19.1992926493        5.0431820641
  H        10.3067320087       10.3426619114        9.9200766349
  O         9.4957456257       10.7115281942       10.4154485390
  H         8.7653445498        6.2874261480       16.0192386514
  O         8.7197691805        7.0500770847       16.7147641620
  H         2.0500418663       11.1920804441        7.1940933521
  H         3.5148835991        9.9297116163        5.2686134846
  C         1.6210703819       10.4262966671        6.4486909652
  C         2.7803916591        9.3741118815        5.9437720352
  O         0.5457014530        9.5946027614        7.2955931134
  O         3.6684026960        8.9684010659        7.1662211676
  C         1.2167332794        8.8019003114        8.3381847778
  C         2.7434420527        8.4760795729        8.2419615940
  C         0.5685326530        8.3387492366        9.5448173265
  C         3.2985073239        7.7476528618        9.3933740046
  S         1.9550215284        7.5000953109       10.6892756441
  H         0.9191365646       10.8466493027        5.6058718509
  H         2.3636800223        8.4206912524        5.4313455269
  H        10.0330305236       10.2363971903        7.2007891916
  H        11.6378900191        9.2286876367        5.1012512906
  H         6.4906115917        6.6864005420       13.5087992020
  H        14.9928913007        2.8942443947       12.9474599836
  H        14.4431750705        5.7097427386       12.9857633056
  H         4.8104473299        4.6532553738       13.7259505860
  C         9.6418700168        9.5127354584        6.2913696540
  C        10.8895402928        8.6380431967        5.7558450297
  C         4.7062573115        7.2172273369        9.7071218080
  C        13.0475560538        6.2277428460        9.0970803791
  S         6.1016126341        7.8187273436        8.5762290640
  S        14.2752453544        5.9137276389        7.6192464835
  C         5.3542803187        6.3843099206       10.7770744011
  C        13.5929948592        5.5324971994       10.2592656576
  O         8.7245529580        8.5071899526        6.9742079672
  O         4.5287087733        5.7094831786       11.7683636064
  O        12.8269369875        5.5785679315       11.5156118268
  C        15.3560044660        4.9495008101        8.7399318480
  C         7.4850027965        7.0972790100        9.5383290474
  C        13.6684486756        4.8480719427       12.6632569602
  C         5.4268387522        4.8053906224       12.7504832670
  C        14.9345489940        4.7888903089       10.1281300034
  C         6.9395306913        6.3670311721       10.7745620583
  C        14.4317068824        3.4972126895       12.1250951151
  C         6.8036669179        5.6047438780       13.1251477627
  O        11.7900981015        8.2146769890        6.9423613086
  C         9.4798158481        7.8210226392        7.9641910543
  O         7.8156880969        5.9446960282       11.8990773609
  O        15.6012987030        4.0014729090       11.1510418024
  C        11.0208104097        7.6225558530        7.9950011340
  C         8.8801784337        7.2373766843        9.1324730731
  C        11.6643734944        6.9493966731        9.1044441778
  S        10.2809612256        6.4589730272       10.3237357736
  H         9.0494034933       10.1473037290        5.5175703346
  H        10.5226181203        7.6505979397        5.2804583114
  H        13.5315897214        2.8842055375       11.6412006623
  H         7.4470050241        5.0759643759       13.9250375324
  H        12.8536479765        4.5287056934       13.4219108648
  H         5.7618720673        3.8250278750       12.1871067295
  H        16.3914351276        4.5263521216        8.4011407676
  H        -0.5405497887        8.5445395969        9.8830928812
  O         5.8288523876        9.4776382451       13.5123855011
  O         6.6063041635        8.8686489812       12.4221142670
  H        12.0447613545       14.7437490102       10.4514739103
  H         9.7828695698        6.3433332176       13.6476378950
  H        13.1465949607       10.1339326398       12.2105963248
  H         9.5815004648        8.9100446943       13.8647006558
  H        11.3372264928       14.1772376413        6.9445979373
  H        11.7880869268       12.5287102281        8.7861579311
  H         4.5881711199       15.1939360323       11.1981038846
  H         8.5244454079        7.8601416130       16.0957156498
  H         8.1570479447        2.7143761260       13.0853486896
  H        10.4557905475        3.7708478567       13.1743961318
  H         8.6452691731        5.5564874530       18.4787420886
  H        10.4493771526        4.6063052963        2.2014227120
  H         2.9281283886       -1.2152243222        8.6598612104
  H         1.6653781675        2.2134998703        5.9648425947
  H        -2.7363485824        1.2986392406        5.2465554764
  H        -1.1062557920        1.0922799313        5.6979061693
  H         5.4935978538        0.9973593559        5.3527948218
  H         3.4302424282        2.4959567466        9.8486166844
  H         0.9101793190       -0.7464543212        9.3789315611
  H        -1.1994076674        0.2374615996        8.2722289496
  H         8.5513372384       19.5180112295        4.1013361053
  H         6.0659884019       11.7883190004        6.8774889606
  H         8.7204833762       13.2892071766       10.0852362785
  H         9.0050677930        9.9152250644       10.9018137681
  H         7.9401159344       15.4412572950        8.6309106136
  H         4.4404754495       15.4647727895       13.4236619132
  H         2.3920409732       12.3905785507       12.1346709144
     165
 i =     5950, time =     2975.000, E =     -5831.4609534651
  H         3.3886102168        1.0312860317        8.9002998806
  O         3.1697398250        2.0752260931        8.9247790047
  H         4.4003626013        3.7664739949        7.5022943189
  H         4.1447200585        3.8468912889        6.0337917083
  O         3.9502239045        4.4285533127        6.8614766271
  H        13.0730029150       11.6725383634        8.7072017044
  O        12.1741362615       11.7093073282        9.2134273785
  H         8.2230673485        8.1893371771       12.7423396401
  O         9.2227227417        8.2920840959       13.0373008979
  H         3.4399549156       14.7081569221        3.8500965380
  H         4.1248600276       13.9101642959        5.0734709789
  O         3.1936851660       14.2207868186        4.7451837568
  H        11.0105684705       -4.7748469103       14.3329009049
  H        11.2461417774       -4.9951091746       15.9411313786
  O        10.7834016454       -5.3840588587       15.1043673144
  O        -2.2028046873        0.9489730777        6.0387745993
  H         7.1325557940        3.8194964214        9.2083230331
  H         7.7836766060        2.4906525960        8.3492700458
  O         7.2866536728        2.7714040434        9.1865689385
  H         7.6230505675       14.2588430534        7.5790878991
  O         8.0810119400       15.1840742876        7.6923425088
  H         4.8465358407       12.8223349927       12.0427244658
  H         5.4832985887       10.4564487544       13.2500683813
  O         4.7070928373       12.1592841668       12.8012237175
  H         6.6372436843        1.0979488298        6.6900939147
  O         6.3379119316        1.5864950723        5.8116446736
  H        10.0199517529       14.3071876575        7.3917922317
  O        10.9319943536       14.2205995326        7.8833950054
  H        13.3278668959        8.5700788876       12.7765182276
  O        13.8630618572        9.4138865801       12.3931330554
  H        10.6322924806        5.9631509078       15.0600175772
  O        10.3423506887        5.6896071424       14.1113264599
  H         7.3702546058        1.1061550970       13.3575383956
  O         7.3937404233        2.1752416680       13.5373553623
  H         9.4790706213       18.8163422365        6.6834544990
  H        10.0648777668       17.2331640745        6.9547244856
  O         9.7396749400       18.1023329682        7.4521164407
  H         6.5374288177        1.3637049150       10.3049368661
  H         6.9324758399       -0.0202178878       11.0146757097
  O         6.1252268139        0.5770077649       10.8859028835
  H        10.1697123317        3.1148602774       11.4963991391
  O        10.1975809209        3.0283139667       12.5265494445
  H        11.1678512277       11.3107510325       11.7329438276
  H        11.9640803738       12.5352361280       12.5394765406
  O        11.6859012869       11.5533925340       12.6418748965
  H         5.1551818416       13.2440645365        7.4204285281
  O         5.9395281275       12.8372103411        6.8662748945
  H        -0.1182823867        0.7079215244       11.5487021677
  H         1.0572932899       -0.2719657762       12.2401649898
  O         0.8311809091        0.3087132253       11.3969463390
  H         9.5602134053       14.5034881263       10.6651472545
  O         8.5729026599       14.2079517456       10.4352094546
  H         8.0376551580        4.2523113452       19.0075979351
  O         8.8980276911        4.8144092387       19.0645708107
  H        10.8909804799        3.0676355298        9.2441591307
  H        11.9585306429        1.7239710695        9.2750155457
  O        11.4952914410        2.4736468835        9.8592791051
  H        11.1626385790       15.8096119261       11.4914396334
  O        11.4484597791       14.8247005842       11.2765738366
  H         5.0151346678       16.0043230006       15.1219375922
  H         4.5038895884       12.8548071037       13.5518579308
  O         4.4707137905       15.3041319949       14.5823545216
  H         1.8317975723        0.7153979605        6.1277669736
  O         1.0475415182        1.3358683957        5.8702319700
  H         0.9297317231       11.1752734349       12.1576800665
  O         1.6279202235       11.8612611879       11.7644045641
  H         9.1791897372        5.0903164074        1.2917828199
  O         9.6856558810        5.1657898295        2.2027931436
  H         1.6065403610       -2.2371649097        9.8443697700
  O         1.2498272517       -1.6399915813        9.0473991724
  H        -0.9622808350        1.5428365416        9.7059133019
  O        -1.3003276337        0.6195155804        9.3008759718
  H         4.2332549620       -0.5367066376        9.4807161412
  O         3.8210990714       -0.7107680149        8.5516239589
  H         2.8849712944       15.1309981300       11.3144542329
  O         3.6957943792       14.5865906668       11.6767013355
  H         7.8197592691       18.3010183368        4.7286672594
  O         8.2772826607       19.1478080066        5.1095148139
  H        10.2983733786       10.4462692704        9.6300963802
  O         9.5749272517       10.4972370357       10.3838506368
  H         8.4222174099        6.4482845883       15.7084277860
  O         8.6304696554        6.9919791621       16.5733760707
  H         1.8922429977       11.2976402614        7.0760020539
  H         3.5436113715       10.1830818154        5.3781423892
  C         1.5360315535       10.3889327307        6.4452357990
  C         2.7644584396        9.5110891484        5.8779845643
  O         0.5655220886        9.5684748973        7.2843439232
  O         3.5350407106        8.8076537000        7.1034995167
  C         1.3254352649        8.7545280651        8.2929567628
  C         2.7854661117        8.4089225880        8.2311496545
  C         0.8233390631        8.4006663342        9.5652679543
  C         3.3667710979        7.7407626370        9.4555868800
  S         1.8405458042        7.4579901680       10.6285037126
  H         0.8724331397       10.6616724490        5.5028371478
  H         2.3956578020        8.6508418064        5.1923086635
  H        10.0873869669       10.4284912406        7.0544076516
  H        11.7950719831        9.4165434764        5.1013647178
  H         6.3104642554        6.4732431803       13.8113795009
  H        15.2434264904        3.3629893153       13.1537154289
  H        14.4049859116        5.8400685721       12.9980455471
  H         4.8283039752        4.3774605697       13.5216449616
  C         9.7528855049        9.5347045397        6.2973003541
  C        11.0233884166        8.7514452111        5.6492419017
  C         4.7456032812        7.2545659790        9.7296694520
  C        13.0458812329        6.2180430138        9.1183731063
  S         6.1042209348        7.8605489408        8.5533688798
  S        14.1595649735        5.8330329876        7.7090385245
  C         5.2727730417        6.5343938223       10.9531284524
  C        13.6313885325        5.5053146295       10.2570782804
  O         8.8161701232        8.5422497706        7.0943576712
  O         4.5749431945        5.7619636622       11.8965873368
  O        12.9160250655        5.5084653661       11.5360035518
  C        15.4199102634        4.8724999337        8.6787652169
  C         7.4924093105        7.0010422957        9.6752200933
  C        13.6554488897        4.9239188164       12.6639269171
  C         5.4844500942        4.7233282654       12.6327470403
  C        14.9382442691        4.7157601947       10.0460629920
  C         6.7974136204        6.4334844971       10.9108619781
  C        14.5952465397        3.6685097073       12.2349994374
  C         6.7169606932        5.5508220975       13.1778454754
  O        11.9058080585        8.1722429268        6.8073868023
  C         9.5856735080        7.7023580627        8.0474873178
  O         7.5930509146        6.0006433800       11.9509852584
  O        15.5467104503        3.9968868002       11.0799289610
  C        11.1101819271        7.7105466566        7.9202331684
  C         8.9506462503        7.0623917057        9.3019971097
  C        11.6402140681        6.9049043788        9.0092824441
  S        10.3137855361        6.5047448291       10.3454278995
  H         9.0388261813        9.9135177673        5.4420061298
  H        10.6597839608        7.8349438177        5.0585174969
  H        13.7960383718        2.8258507484       11.8912971898
  H         7.4592513306        4.9086748822       13.7852738845
  H        12.8608842257        4.6362621528       13.4599766898
  H         5.8272295180        3.8867487930       11.8566079133
  H        16.4531149404        4.4445540671        8.3177274490
  H        -0.2346079367        8.7139468749       10.0139480517
  O         5.9889438120        9.4821035709       13.6250921914
  O         6.5266186851        9.0700733413       12.3748229289
  H        11.6779203483       14.9236516615       10.2663631468
  H         9.9687689152        6.4987324860       13.6251653766
  H        13.1145210011       10.1487008318       12.6130152463
  H         9.1528769011        8.8671276477       13.9330940063
  H        11.6830677517       14.4386371844        7.2317362365
  H        11.5988624911       12.4588776025        8.7012897782
  H         4.5373537497       15.1863626813       11.4932245974
  H         9.1551089251        7.7890040975       16.1526108693
  H         8.4585062868        2.3384840632       13.4110700159
  H        10.2237554682        4.0314872234       12.8531194352
  H         9.0246591982        5.2666908370       18.1433346432
  H        10.6615590328        4.8754369468        2.0390462097
  H         2.8234628781       -0.9941508049        8.7963400249
  H         1.0196451712        1.9793227892        6.7114419437
  H        -2.8003934600        1.0298542632        5.1982824006
  H        -1.2089569282        1.1454767197        5.8030714959
  H         5.3863258258        1.2361994771        5.6573047997
  H         2.6573098096        2.2416616060        9.8065729158
  H         0.6903792540       -0.9342018468        9.6126622697
  H        -1.4406278522        0.7704304186        8.2600430319
  H         8.7358473067       19.6327567890        4.2994381502
  H         5.9234464910       11.8082155297        6.9276808225
  H         8.6695589072       13.1954281122       10.1278389624
  H         9.2891894797        9.5550201955       10.6483681730
  H         8.2350110256       15.1551179976        8.7290626320
  H         4.5176352056       15.7149171771       13.6056487219
  H         2.5730783514       11.4797022782       12.0474499038
     165
 i =     6000, time =     3000.000, E =     -5831.4323953991
  H         3.2877386195        1.3527004526        8.4052098567
  O         2.9505139026        2.0932112736        9.0318880452
  H         4.5391740368        3.6203935192        7.4688746652
  H         4.3423169657        4.2594381632        6.0369799630
  O         3.9156003044        4.3162603681        6.9935707751
  H        12.9093983634       11.2965121731        8.6169020908
  O        12.0476445630       11.6681056272        9.0694404038
  H         8.2968875382        8.3956503535       12.5772684689
  O         9.3175915391        8.4027493777       12.8652642330
  H         2.9280027027       14.3847265437        3.7843042006
  H         4.1956679814       14.6620039716        4.7455999515
  O         3.2083614442       14.2805179873        4.7949131763
  H        10.8999765980       -4.5764587449       14.5812630839
  H        11.2916424020       -5.0258418020       16.0146494823
  O        10.8922608836       -5.4234092240       15.1688114500
  O        -2.2232949346        0.8977813307        6.0983317006
  H         8.0013008867        3.4338642923        9.4474100464
  H         7.8620308839        2.0857805456        8.5047086726
  O         7.2829115215        2.7581917812        9.0951045715
  H         7.5666720337       14.4523412693        7.2521210932
  O         8.2310760166       15.0931737466        7.7528887280
  H         3.9781708835       12.5625492303       12.0348896019
  H         5.3822642501       10.3729231723       13.4611495580
  O         4.5964380156       12.1634277170       12.7906520642
  H         6.9226140298        1.3668600616        6.7381834125
  O         6.3548208175        1.5534187780        5.8929692507
  H         9.9976648069       14.7593978962        7.5530961749
  O        10.9540711731       14.4535068250        7.8671335650
  H        13.3926024562        8.8207424187       13.1843920526
  O        13.8406923367        9.4734338669       12.5176915561
  H        10.2893382126        5.6360244222       14.9257622855
  O        10.4594782701        5.8149758551       13.9356803363
  H         7.2750582896        0.9857545016       13.2769027502
  O         7.4801175691        1.9712634903       13.4129666529
  H         9.3169100184       18.8772184871        6.8773484636
  H         9.7768753049       17.2951120058        7.1005549240
  O         9.8673877005       18.2212114939        7.5651256557
  H         6.1823822475        1.4845059179       10.4726618776
  H         7.0665723500        0.2233905685       10.7463931859
  O         6.0375974635        0.5503163714       10.7928659271
  H        10.0407999496        3.0249458929       11.5553476302
  O        10.2328826003        3.0566573114       12.5785183442
  H        11.1023177588       11.3931271972       11.8000438881
  H        11.8054463389       12.7378157389       12.5427759338
  O        11.6662121047       11.6899391009       12.6353534449
  H         5.1950347858       13.4436979288        7.4966409319
  O         5.8610657752       12.9202713010        6.8855024692
  H         0.3997498813        1.1920101763       11.6080512114
  H         1.0268386775       -0.2957432119       12.0247157431
  O         0.6506168127        0.2617937431       11.2387156183
  H         9.3999376299       14.3028227876       11.0360364544
  O         8.5436229999       14.0643098554       10.5079256323
  H         8.1202927664        4.6295398779       19.0151668625
  O         9.1390103806        4.8644935086       19.0255720424
  H        11.3395317008        3.4344904305        9.4757052512
  H        10.9185965132        1.7984697493        9.3682932514
  O        11.4978704570        2.4778989366        9.8579270049
  H        11.5810881128       15.7892003065       11.5944717196
  O        11.2674866822       14.8713798173       11.2441373964
  H         5.1258836670       15.8793863810       15.2119675914
  H         4.2657271263       12.7837577320       13.5688084577
  O         4.4693315137       15.2533897731       14.7147225716
  H         1.5259690821        0.4964745952        5.6816510807
  O         0.9755561972        1.3479240687        5.9036446198
  H         0.5969387253       11.6124226080       11.6583497316
  O         1.5984731811       11.9194151383       11.8277636309
  H         9.3181451246        5.0686305459        1.0734395855
  O         9.7029628453        5.0802498676        2.0415143004
  H         1.0937538902       -2.4068117974        9.8545623143
  O         1.0837757967       -1.7832428047        9.0428979263
  H        -1.6863017114        1.6214234691        9.5898348409
  O        -1.2859512315        0.7187361456        9.2401516901
  H         4.3441070335       -0.8106382265        9.4044700258
  O         3.8606466778       -0.6200797615        8.5245655855
  H         2.8564006564       14.8488910892       11.0483555552
  O         3.5956301614       14.5944265979       11.7310667889
  H         7.6121019588       18.4529795056        5.2842104537
  O         8.4088832517       19.1237515376        5.1550339489
  H        10.6056341280       10.3942064004        9.7599252908
  O         9.7065723957       10.3305219434       10.3197779714
  H         8.5501738231        7.0610387220       15.3343626728
  O         8.5722853582        6.9023631728       16.3813806141
  H         1.8519193780       11.2836316846        7.1364934417
  H         3.5217175686       10.2339920065        5.3539674717
  C         1.4949313859       10.3967221422        6.4633466053
  C         2.7755410772        9.5481312449        5.8938901540
  O         0.6476045326        9.4100949315        7.2991866385
  O         3.6277310372        8.6771806986        6.9775552332
  C         1.3935561408        8.8835792346        8.4289504715
  C         2.8188354825        8.4120169723        8.1519687658
  C         0.6778199886        8.5487397195        9.6277647840
  C         3.2295652923        7.6259443218        9.3555079898
  S         1.8802798968        7.4140109938       10.6429182953
  H         0.8507373788       10.6912392943        5.5148312906
  H         2.3294973561        8.7146226245        5.2102773991
  H        10.1756363206       10.4343812753        6.9619843204
  H        11.7485557605        9.6884822959        5.3495877730
  H         6.3547972502        6.2440849509       14.0433204545
  H        15.3698434202        3.4994106366       13.2943422734
  H        14.5178444023        5.9757859902       13.1715948517
  H         4.7051658354        4.0973457437       13.1701424173
  C         9.8070864387        9.4961369374        6.3004209142
  C        11.0596020819        8.7873007126        5.6431466200
  C         4.6955257319        7.4092446428        9.7461058253
  C        13.0736553168        6.1263072875        9.1486175110
  S         6.1645156326        7.8292838697        8.5820445880
  S        14.1002361797        5.8284080415        7.6015434691
  C         5.2812449382        6.5802628260       10.8845821759
  C        13.5465935608        5.4594767880       10.3486537950
  O         8.8538482537        8.5893025283        7.1480380902
  O         4.5111212228        5.9220642939       11.9275550332
  O        12.8725778640        5.4562294449       11.5963473450
  C        15.2480719178        4.8020198881        8.5727508476
  C         7.4726441315        7.1733458608        9.6384531382
  C        13.8337998043        5.0115526556       12.8749701752
  C         5.4438488996        4.7068028187       12.5227889116
  C        14.8089391609        4.6505144855       10.0200849696
  C         6.8407982744        6.6212227202       10.9607427892
  C        14.7007980514        3.7407280711       12.3713241181
  C         6.7017654721        5.4152415282       13.2730811233
  O        11.9105979241        8.0859830559        6.8121372481
  C         9.6793835245        7.8507843864        8.1313302369
  O         7.4904894663        5.9597423925       11.9939133799
  O        15.5718961425        3.9913570929       11.0691509877
  C        11.1160235010        7.5053434270        7.9142461583
  C         8.9522782286        7.1553659457        9.2084110644
  C        11.7026742213        6.7158656882        9.0322000163
  S        10.4417914868        6.4356242828       10.3986197306
  H         9.0947080995        9.7838213563        5.4222430268
  H        10.8750279855        8.0042927231        4.8157416806
  H        13.9457920313        2.8838823246       12.0216445538
  H         7.4403929514        4.6546066158       13.7349236828
  H        12.9776041951        4.7737685225       13.6216045273
  H         5.8299339921        4.1540354946       11.5456869731
  H        16.2476391752        4.3893020604        8.0846675749
  H        -0.4225047046        8.6988233515       10.0903304774
  O         6.1427219112        9.5642183519       13.7208174626
  O         6.4030239026        9.2641240624       12.2632198234
  H        11.9756658335       14.7250136306       10.4730324606
  H        10.3181502788        6.8052058439       13.7808448920
  H        13.0662149213       10.1943864230       12.5488020978
  H         9.2951380352        9.1332555141       13.5345128376
  H        11.6263327305       14.9726217229        7.2343707264
  H        11.8652570827       12.6064399706        8.6213697630
  H         4.5372591547       14.9886755230       11.4724275315
  H         9.3561372723        7.5788191446       16.5673186400
  H         8.4860705853        2.0547707906       13.0896978861
  H        10.2570545147        4.0612970930       12.7975983336
  H         9.1624884478        5.7830964741       18.5199083107
  H        10.7327617038        5.1016164024        1.9092444640
  H         2.9697826846       -1.1631994676        8.6511142517
  H         1.1768434096        1.4471097160        6.9119981407
  H        -2.6548445335        1.1201616384        5.1797376828
  H        -1.2586217192        0.5959178660        5.9317234487
  H         5.3882386307        1.6035627381        6.2530943706
  H         2.0768995620        1.6707809336        9.4195089581
  H         0.4880726698       -0.9451691699        9.3764410641
  H        -1.4064213131        0.7926368404        8.2266209416
  H         8.7179629648       19.1069545405        4.1653589820
  H         6.0735316106       11.9856679406        7.2988442007
  H         8.2422726633       13.1257689825       10.8520460945
  H         9.7533120501        9.5359019078       11.0146866724
  H         8.3107334107       14.5930976949        8.6609769492
  H         4.3367748390       15.6804243246       13.8046609467
  H         2.0250223406       11.0044505216       12.0726883549
     165
 i =     6050, time =     3025.000, E =     -5831.4399291590
  H         3.3082043645        1.3818184236        8.9597199193
  O         2.6317417872        2.1325822444        9.1137635066
  H         4.3386165748        3.9132405227        8.0025119078
  H         4.6393072414        4.8831636767        6.7871643140
  O         3.8808519157        4.2015755444        7.0752226653
  H        12.8671037075       11.3816296204        8.5258315639
  O        11.9319367538       11.6366036382        8.8976220820
  H         8.3657122339        8.6869162974       12.4812708880
  O         9.3651495735        8.5439864414       12.7253003522
  H         2.9567489473       13.9972307738        3.9133167109
  H         4.1257327358       14.7856350408        4.6617004656
  O         3.1903876449       14.3684699348        4.8407536679
  H        11.4785781857       -4.5366490962       14.7097951240
  H        11.2118707716       -5.0808358255       16.2046323074
  O        11.0204494493       -5.4033026336       15.1993721720
  O        -2.1391322735        0.8238882445        6.0864704926
  H         8.0638469064        3.3028349995        9.4528215875
  H         7.6428700269        1.7843341480        8.9998132227
  O         7.2795649114        2.7777461110        9.0535570602
  H         7.5834714935       14.3862757054        7.1718862579
  O         8.2669680522       14.8968343849        7.8009648710
  H         3.5964771980       12.3074640368       12.3640456092
  H         5.4121693002       10.4961051672       13.5581455996
  O         4.4959676497       12.0728737461       12.8868027518
  H         7.1480155045        1.5626740504        6.5875569183
  O         6.3046395167        1.5720706204        5.9814059935
  H        10.1122354869       14.4168669517        7.6227059031
  O        11.0890621133       14.7007125804        7.9229644152
  H        13.5719890711        9.2350341316       13.5554083713
  O        13.7972413102        9.5496428064       12.6049491929
  H        10.0030190456        5.8090229458       14.6419882893
  O        10.6124401309        5.8957586484       13.7773555207
  H         7.3203555382        1.0293346855       12.6665423104
  O         7.5379436921        1.8078202349       13.3138049527
  H         9.6090862956       18.7241832135        6.7007704591
  H        10.1187940402       17.3653030836        7.3798601226
  O         9.9603469524       18.3610089722        7.6351881244
  H         6.2243294015        1.5448287776       10.4306806680
  H         6.9409689544        0.0879526937       10.7046274584
  O         5.9445184385        0.5329023632       10.6543948934
  H        11.0050066971        3.1416551882       11.9245410224
  O        10.2350945297        3.0604028866       12.6241620694
  H        10.8723492212       11.4436986177       11.9716106434
  H        11.7054509750       12.8257264407       12.4957381236
  O        11.5931630687       11.8076523823       12.6138421608
  H         4.9160861432       13.4173617964        7.2084480494
  O         5.8600222322       13.0348932665        6.9163516412
  H         0.9116398816        1.1792261855       11.1799792455
  H         1.0689547741       -0.3019399112       11.9030759284
  O         0.5142597359        0.2167090604       11.1967074002
  H         9.5068361779       14.1639721467       10.6792198465
  O         8.5007063096       13.9015016852       10.6215373203
  H         8.4343671304        4.5932826357       18.6565771152
  O         9.3343205141        4.9625609091       19.0052515440
  H        11.8213000640        3.2345707302        9.2050571746
  H        10.5607762710        2.2154234805        9.4683592873
  O        11.4592875531        2.5522308525        9.8813387557
  H        11.2462790711       15.7549227951       11.7442518243
  O        11.1330171910       14.8210732542       11.2723039804
  H         5.3673641548       15.6892521726       14.7866808068
  H         4.6023058397       12.9177543875       13.4948730121
  O         4.4625920154       15.1835072730       14.8455443431
  H         1.5636305458        1.0576992883        5.2217902514
  O         0.8609810966        1.2394185129        5.9859477563
  H         0.5122515049       11.7149809038       12.2252988485
  O         1.4286232199       11.9225863275       11.8396182396
  H         9.6888245046        4.8895300617        0.8644030439
  O         9.7142859955        4.9907917813        1.9095960028
  H         1.2928398281       -2.2330111881        9.9145949370
  O         0.9227442890       -1.9317869673        8.9718409235
  H        -2.1774194277        1.1819815685        9.3828893624
  O        -1.2529918304        0.8617550790        9.1017503173
  H         4.4874367024       -0.5560018141        9.3390887769
  O         3.9155003594       -0.6354932031        8.4341072355
  H         2.9557462118       15.3184269219       11.1880668784
  O         3.4623944846       14.6357779154       11.7671426530
  H         7.5820442883       18.6585406198        5.3738129310
  O         8.5070411029       19.0856993817        5.1933957080
  H        10.7148065264       10.5977321050        9.8573673349
  O         9.8799884646       10.2073388642       10.3288562939
  H         8.2098130577        7.4382109748       15.3883181467
  O         8.6054065184        6.8512903527       16.1417912485
  H         2.1489880330       11.0655982283        7.2969409475
  H         3.6642619082       10.2032017001        5.5889694368
  C         1.6202626745       10.3723590354        6.4860362188
  C         2.8283238773        9.4562886715        5.9067783021
  O         0.5452264115        9.4503155953        7.2742445394
  O         3.4887569463        8.6658025294        7.0488994488
  C         1.3171358867        8.8370668064        8.3831571678
  C         2.7466755817        8.4100015472        8.1841927257
  C         0.8518956063        8.5112486112        9.6713576448
  C         3.3685703174        7.6087378299        9.3362230257
  S         1.9423410775        7.4454892519       10.6652514076
  H         1.0732560704       10.9628342921        5.6227256607
  H         2.4970068229        8.7395260341        5.0191048465
  H        10.1267539464       10.4555984140        7.0774845887
  H        11.8925602477        9.3435490126        5.2289492819
  H         6.4048258646        6.1319551019       13.7644873128
  H        15.5784904380        3.6302290551       13.2501216224
  H        14.7273995177        6.0816589305       12.9302195955
  H         4.5507776692        4.5017884693       13.3063269453
  C         9.7927366217        9.6113232617        6.3276825862
  C        11.1255456784        8.6774680309        5.8232193193
  C         4.8123564553        7.2926248680        9.6500270311
  C        12.9551776036        6.0481751004        9.1452831443
  S         6.1536856013        7.8778259531        8.5385879028
  S        14.0768902936        5.8107763401        7.5572035067
  C         5.3890051033        6.7289665688       10.9355549487
  C        13.4812234014        5.3676667104       10.3584031052
  O         8.9003940354        8.6125078641        7.1512366614
  O         4.5304378009        6.0293184754       11.8487109662
  O        12.9401650268        5.4142841435       11.6765306414
  C        15.1615950932        4.5959275310        8.6473426499
  C         7.6079838776        7.2682619884        9.8841417370
  C        14.0029086713        5.1450120585       12.7741899891
  C         5.2079348011        4.8110360512       12.4051620984
  C        14.8006070838        4.6122134686       10.0939072215
  C         6.9132652160        6.6093830642       10.9535915188
  C        14.7742295790        3.7538129879       12.4008814267
  C         6.6718308049        5.2749098503       12.9991739997
  O        11.9035770248        7.9270862330        6.8928196035
  C         9.5743989489        7.7726324641        8.0977449760
  O         7.6859342142        6.0315165357       12.0380680340
  O        15.5850487340        3.9583838113       11.0881173595
  C        10.9701906310        7.5001150580        7.9498501653
  C         9.0559880747        7.2735734372        9.4529940084
  C        11.6235522336        6.6961469807        9.0066197573
  S        10.3814639720        6.3461578734       10.3793527426
  H         9.0546102283        9.8942593892        5.4778397411
  H        10.6461970042        7.8327356160        5.1677985445
  H        14.0667880230        2.8289602881       12.2209234708
  H         7.0830617793        4.3383931309       13.5268388219
  H        13.3387610687        4.9785177838       13.7254885980
  H         5.2382598479        3.9537130935       11.5660763897
  H        16.0965537799        4.1185797851        8.0947734348
  H        -0.2707519536        8.5493691092       10.1313586566
  O         6.2441987096        9.7112126414       13.6399372904
  O         6.3318697338        9.4112423931       12.2502198615
  H        11.8503067584       14.8502723989       10.5303325619
  H        10.0499510911        6.6406071583       13.2458532310
  H        13.1765153229       10.3758233914       12.5550548575
  H         9.5075180003        9.3359811348       13.4537581581
  H        11.5470728406       14.8567974055        6.9603800667
  H        11.6630077145       12.4734832551        8.3670739089
  H         4.5023122983       14.8101047391       11.7208355179
  H         8.8178871625        7.6203903285       16.8143493220
  H         8.4887200429        2.0463842948       13.0533548451
  H        10.1953355218        3.9999867656       13.0692387605
  H         9.3167741554        5.9274957988       18.6384996365
  H        10.7044256391        5.0860932033        2.1570628223
  H         2.9945144813       -1.0208460944        8.7069359575
  H         1.4794800398        1.6901762468        6.6907764954
  H        -2.4944683549        1.5704506345        5.4875007786
  H        -1.1048965231        1.0566081069        6.0627631255
  H         5.6067217107        2.2581108022        6.4141564755
  H         1.7788719556        1.6180361922        9.3970314735
  H         0.3487259083       -1.1296310260        9.1997142211
  H        -1.4214254954        0.6016284426        8.1175435425
  H         8.7493471087       18.9179078427        4.1956813441
  H         6.1118041716       12.4053148610        7.6866938129
  H         8.4741830949       13.0693243518       11.2060237285
  H        10.1154072686        9.3623744009       10.9420254671
  H         8.0635727262       14.4146397555        8.6831564369
  H         3.9920219474       15.3128156953       13.9014802069
  H         1.9248310509       11.0535408905       12.1350685548
     165
 i =     6100, time =     3050.000, E =     -5831.4608969588
  H         2.8016132526        1.3379707063        8.6443840899
  O         2.3194361201        2.1057759351        9.1982679300
  H         3.1085166412        3.8057334739        7.6850611313
  H         4.0170558360        5.1553497751        7.2015080609
  O         3.9847800769        4.1260068622        7.2462755874
  H        12.8849339220       11.6600377683        8.7201881857
  O        11.8627120147       11.6624597149        8.6419491702
  H         8.4929878963        9.2866156232       12.5528285762
  O         9.3548106382        8.6713998536       12.6422017049
  H         3.3064415074       13.6697442027        4.2214760240
  H         4.1025077730       14.7836694942        5.1214484955
  O         3.1594211620       14.4883384593        4.8505839249
  H        11.3595355901       -4.3362165167       14.8124392125
  H        10.9598027929       -5.0423321074       16.1477283318
  O        11.2032133121       -5.3337641366       15.1828295979
  O        -1.9442994261        0.8409942497        5.9269014433
  H         7.7986084398        3.5877270804        8.7190121019
  H         7.5350084482        2.0574367169        8.3937628320
  O         7.2531927195        2.7347239929        9.0928655947
  H         7.3128820101       14.1622587968        7.4548127248
  O         8.1739394187       14.6583332042        7.8527467796
  H         3.5296751927       12.3176638872       12.7738660112
  H         5.2906518785       10.5773659011       13.4404909473
  O         4.4552881862       12.0072333446       13.0652772445
  H         7.0161234495        1.5225577075        6.7240582376
  O         6.2341285947        1.7135949994        6.0533637973
  H        10.2774812484       14.7873394628        7.5103643955
  O        11.1893157661       14.8174898518        8.0245286779
  H        13.5170238158        9.3519948379       13.6514107903
  O        13.7856381625        9.6935168316       12.6782986250
  H        10.5193527987        6.5669926014       14.4718443055
  O        10.6877942196        5.9009150720       13.6751874410
  H         7.3246857684        1.4081961958       12.2076560862
  O         7.5685412182        1.6518800019       13.2066527119
  H         9.5702438370       18.6857683301        6.7459667009
  H        10.4408311907       17.5113137129        7.3426927664
  O        10.0785280371       18.4568019433        7.6189584015
  H         6.3901074020        1.3824633449       10.0970755404
  H         6.7291738341       -0.1741352674       10.5721325325
  O         5.9008095311        0.4814808472       10.5400322528
  H        10.9749207888        3.2425947976       11.8991371291
  O        10.2973567990        3.0944354386       12.6711293484
  H        10.9968226091       11.2934149298       11.9072241165
  H        11.6263199301       12.8254363492       12.2872051345
  O        11.4851100969       11.8735697621       12.6242836347
  H         5.1307701010       13.7392922513        7.1650691357
  O         5.9712005818       13.1110377104        6.9070193584
  H         0.5475068427        1.2044945845       11.2712836385
  H         1.1181127587       -0.2290738731       11.9128431346
  O         0.4235436290        0.1747458949       11.2337397153
  H         9.3221364245       14.1703536679       11.0795968641
  O         8.4265798959       13.7708114459       10.7120423700
  H         9.0627922346        4.4158599894       18.2719791908
  O         9.4984782545        5.0522402192       18.9636625073
  H        11.6777086007        3.4926496769        9.3589240980
  H        10.4540924407        2.6417893872        9.8544971999
  O        11.5006179561        2.6426906279        9.9709298722
  H        10.8667931096       15.5916782798       11.8474536797
  O        11.0452201257       14.7208408742       11.3202090109
  H         5.2894371072       15.4735481064       14.3252194466
  H         4.8361835081       12.7403449715       13.7131803588
  O         4.4921953614       15.0856907690       14.8943968199
  H         1.5117643310        0.7948135497        5.4344161670
  O         0.7783280787        1.1594972948        6.0883962448
  H         0.4183005776       11.6174855545       12.5276080308
  O         1.2313696169       11.8759846960       11.8944564405
  H         9.7570865007        4.6537710143        0.8680808747
  O         9.7236955427        4.8960187224        1.8861831142
  H         0.8997907534       -2.5450063665        9.8088945495
  O         0.8351982304       -2.0408207072        8.8989917761
  H        -2.0131859440        1.5412414300        9.2198982345
  O        -1.1820429556        0.9513696903        8.9512240170
  H         4.3887703465       -0.5203889178        9.2877632902
  O         3.8595259651       -0.5793196365        8.3956262400
  H         3.0067333323       15.5932644228       11.3157635901
  O         3.3550056694       14.7555560995       11.8253610668
  H         7.9189581023       18.2540289311        5.0162012865
  O         8.5668245438       19.0478801627        5.2060211505
  H        10.7126755658       10.3669661590        9.6074150452
  O        10.0709728500       10.1965057494       10.3982732684
  H         7.9695534489        7.3469437891       15.2292809689
  O         8.6051402674        6.8716901152       15.9041197860
  H         2.0652116436       11.3054197008        7.2681277900
  H         3.6569047539       10.0288842201        5.3551458955
  C         1.6660692660       10.3897117261        6.5989692204
  C         2.8176178641        9.4399195841        5.9371311852
  O         0.6556834040        9.5442166646        7.3268064163
  O         3.6010416203        8.5923732607        7.0685151187
  C         1.2484317813        8.6762854495        8.3668187531
  C         2.7454869043        8.2998839734        8.2082367438
  C         0.7361918079        8.3913393516        9.6595352762
  C         3.4277309902        7.6906841035        9.4569664897
  S         2.0916694593        7.4922601765       10.7132162564
  H         1.0433742800       10.7428145245        5.6445773350
  H         2.1788582631        8.7144913947        5.2193431626
  H        10.4683445700       10.0171938225        7.3547220440
  H        11.7777027497        9.2965025988        5.2431816966
  H         6.7097051686        5.7154478556       13.9987782859
  H        15.7880299171        3.5603252550       13.0666408844
  H        14.8380625104        6.0790074576       12.4509282184
  H         4.4647682692        4.5049260363       13.1807220455
  C         9.9348071329        9.4797150993        6.4835666344
  C        11.0164772640        8.5770165939        5.8066381995
  C         4.8373727316        7.3069417973        9.6180675438
  C        12.9124823653        5.9614902384        9.1440470206
  S         6.3011134290        7.9594418733        8.5283883085
  S        14.0643834834        5.6578282071        7.7283300099
  C         5.4102569011        6.7010635395       10.7985373086
  C        13.5630492603        5.3216255073       10.2883581593
  O         8.7975244406        8.6283319635        7.2235599299
  O         4.4855904165        6.2280213123       11.7758239684
  O        12.9607354767        5.4312290398       11.6311458607
  C        15.1709438841        4.6007908376        8.6095459447
  C         7.4917178128        7.3625966538        9.7424811012
  C        14.0945067273        5.2238622607       12.6661725669
  C         5.2027681176        4.8846662534       12.3866411091
  C        14.8048086200        4.5047092216       10.0207490685
  C         6.8918503561        6.7442992110       10.9211309225
  C        14.8363778878        3.7966160429       12.4386688099
  C         6.6749435316        5.1464162379       12.9763298121
  O        11.8493542350        7.9035632279        6.9329991354
  C         9.6095491536        7.8434952603        8.1496811913
  O         7.5997101157        5.9649813877       11.9806209963
  O        15.5922151032        3.8930873491       11.0352042123
  C        10.9975400761        7.4744104777        8.0447442956
  C         8.9493373598        7.3608523835        9.3800953037
  C        11.5519196455        6.5760940165        9.1413659667
  S        10.2072140077        6.2662177982       10.3663228479
  H         9.3840472127       10.1253088138        5.6845861949
  H        10.5209267510        7.7687131985        5.0891893345
  H        14.0243793031        2.9576884263       12.3815159124
  H         7.0790791291        4.0494464844       13.1059795497
  H        13.7521235021        5.3463244143       13.7678211824
  H         5.2926955445        4.1054571210       11.4828422800
  H        16.1290520464        4.1562402624        8.0851827919
  H        -0.2190427996        8.8914887889       10.2309834978
  O         6.2562616796        9.9351881108       13.5613246738
  O         6.3598439587        9.4786744331       12.1958790438
  H        11.4805197416       15.0430681378       10.4237152502
  H        10.4005720047        6.5739238834       12.8786812989
  H        12.9795827683       10.2965656703       12.4400352958
  H         9.7038665335        8.9753793565       13.6007059841
  H        11.8198495894       14.8644221565        7.1883345926
  H        11.6553172965       12.6733359694        8.8014240225
  H         4.3918763698       14.6838793901       11.7245681392
  H         8.5578948698        7.4943736076       16.7214841833
  H         8.5197674087        2.0621159124       13.1807919625
  H        10.3411573476        3.9366966086       13.3023726232
  H         9.5680334135        5.9220631056       18.4143220335
  H        10.7378323593        4.9323081938        2.1495553609
  H         3.0123361624       -1.1985186709        8.5549470126
  H         1.2382534094        2.0114527102        6.5134578959
  H        -2.3347103876        1.7721588060        6.2931731921
  H        -0.9212824984        1.1376518339        5.7613186304
  H         5.5986628278        2.4221151025        6.4402405243
  H         1.3135737542        1.9271063960        9.0296944685
  H         0.3207132421       -1.1720559299        9.1510652269
  H        -1.4031954543        0.7285910972        7.9445485971
  H         8.9008737220       19.3941508625        4.2814287198
  H         5.8223578270       12.3971563863        7.6735635271
  H         8.6484568539       12.7265281633       10.8174720646
  H        10.2101987976        9.3143227233       10.8737896622
  H         8.3241506912       14.1548165905        8.7659132550
  H         3.6440560245       15.0536927457       14.2534066006
  H         1.4913457504       10.9148325054       11.6012919525
     165
 i =     6150, time =     3075.000, E =     -5831.4522481355
  H         2.3728541226        1.1716716641        8.6744092498
  O         1.9973876781        2.0364656220        9.1738247834
  H         3.4277868809        3.2496466310        7.6094323384
  H         3.5423866208        4.9413417118        7.3125434627
  O         4.0477985332        4.0643397210        7.4541752274
  H        12.8607918449       11.8695095016        8.7317725377
  O        11.8697741396       11.7510303085        8.3684613272
  H         8.3415840894        9.1004356704       12.7428017205
  O         9.3577191508        8.7389427764       12.6659875572
  H         3.5504286730       13.7531597468        4.5061285044
  H         3.9458363300       15.0778316063        5.4438824373
  O         3.1506989801       14.6168396557        4.8930574728
  H        11.0423847899       -4.3750217509       14.6347479845
  H        10.8247401317       -5.1755722442       15.9495079960
  O        11.3782892236       -5.1973189581       15.0859390374
  O        -1.8764341345        0.9213714523        5.7898302916
  H         7.2906540815        3.4982267960        8.5115692108
  H         8.1531422270        2.2129702579        8.6740299328
  O         7.2897976069        2.6707732957        9.1155864958
  H         7.5643899813       13.7078620326        7.5826350606
  O         8.1325574699       14.5394775411        7.9177187622
  H         3.4611385309       11.6289395941       13.1407020642
  H         5.4257254053       10.9138375600       13.2288829544
  O         4.4031410897       12.0520239169       13.2754983595
  H         6.2580330304        0.9601758108        6.4834481256
  O         6.1490980751        1.8808604775        6.0748711775
  H        10.3026745800       14.6477484368        7.6735420067
  O        11.1990798035       14.9127252473        8.1297189241
  H        13.4906967682        9.3461566895       13.5534474185
  O        13.7707599898        9.8698407178       12.7271412031
  H        10.3860999785        6.4258903202       14.4638893077
  O        10.8024908178        5.9411370989       13.6542153458
  H         7.1472708236        1.5455284196       12.1548433445
  O         7.5689069852        1.5252351944       13.0841415716
  H         9.7644917541       18.6305780849        6.6213338859
  H        10.4237721204       17.5318877286        7.4647603547
  O        10.1785889639       18.5304395628        7.5531184409
  H         6.0106285329        1.0419115150        9.6469101468
  H         6.7470119338       -0.2120750220       10.3847355663
  O         5.9111189318        0.3932307015       10.4638332716
  H        10.7491564652        3.2229095820       11.7970721518
  O        10.3766604465        3.1205394662       12.7741074531
  H        10.8342118329       11.4028918037       11.8293217118
  H        11.6488562287       12.8148782446       12.3555621060
  O        11.3770596411       11.8262076988       12.6182960869
  H         5.2980698441       13.5602945121        7.5802451826
  O         6.0253597269       13.1491260967        6.8795958791
  H         0.3748833611        1.1245363791       11.2106677806
  H         1.0544956701       -0.1916014741       11.9412606762
  O         0.2947907770        0.0929740865       11.3072058184
  H         9.2596426350       13.8382445293       11.1946317166
  O         8.3306260472       13.5857496390       10.7479725830
  H         9.7687514019        4.3577916660       18.1143720504
  O         9.6415490097        5.0896330462       18.8490568962
  H        11.5238651614        3.7473147585        9.6113565214
  H        10.6562933832        2.5542467800        9.5987756051
  O        11.5260270910        2.8018763536       10.0990930450
  H        11.3603071593       15.3845409603       12.0233712477
  O        10.9481300339       14.6916556009       11.3691368487
  H         5.3261830881       15.4790141734       14.4496893978
  H         4.4353902084       12.8237866068       13.9646726522
  O         4.5396738123       14.9275617648       14.8475501856
  H         1.5884458382        0.4093192929        6.0134256778
  O         0.8143962441        1.0870512020        6.2005179222
  H         0.2525251950       11.3619017113       12.5179586728
  O         1.0628819846       11.7469337486       11.9440142457
  H         9.3885568794        5.0965812285        1.0635397638
  O         9.7555036217        4.7951545503        1.9956658160
  H         0.5652134619       -2.4970302101        9.8142983375
  O         0.7521878541       -2.1102558967        8.8696792705
  H        -1.9932067251        1.3332097494        9.0276307800
  O        -0.9804533785        1.0529254638        8.8305887059
  H         4.1965998369       -0.2742199066        9.2625472810
  O         3.7163403466       -0.4901517996        8.3624283526
  H         2.9043914771       15.5645792571       11.1423030573
  O         3.2769176653       14.9415625432       11.8953660030
  H         8.0743389419       18.1592569071        4.8937989522
  O         8.6002219799       19.0184431472        5.1651510238
  H        11.1167820816       10.2446317316        9.9148836609
  O        10.2441022212       10.3196337873       10.4698773342
  H         8.3716754679        7.2236973134       14.7099912098
  O         8.5891635269        6.9196176414       15.6959402486
  H         2.3258278131       11.0168539141        7.5010153321
  H         3.5964879035        9.9366069731        5.3417551892
  C         1.7385484927       10.3795137797        6.6484785787
  C         2.8052269240        9.3328053844        5.9986784325
  O         0.6537081362        9.5031393336        7.4774644552
  O         3.6350327344        8.6078655814        7.0236420119
  C         1.4183593509        8.7417130896        8.4352007514
  C         2.8060460119        8.3088085980        8.1259359651
  C         0.9046829553        8.2510151900        9.6761310236
  C         3.4352312435        7.7225284687        9.3576000288
  S         2.1182223186        7.5646294151       10.8035721624
  H         1.1240514623       11.0656982028        5.9096884781
  H         2.2079698267        8.5183174252        5.3099600052
  H        10.4716029030       10.2598841740        7.2972396650
  H        11.8002611063        8.9533473992        5.0907635719
  H         6.6641477978        5.7038185791       13.9162746637
  H        15.7362740137        3.6235134083       13.1498496904
  H        14.8540580967        6.2092271831       12.5404949058
  H         4.4836444639        4.5054157779       13.1823904021
  C         9.9525587465        9.5775914917        6.5384310450
  C        10.9601315604        8.4957267124        5.7971207224
  C         4.8385616402        7.5448875056        9.5722359319
  C        12.8647629645        5.8701198374        9.2324301323
  S         6.2914941976        8.0986501882        8.4780878639
  S        13.9605883878        5.5701869574        7.6522745544
  C         5.3212228039        6.8090139329       10.7561456445
  C        13.5333565152        5.1907203170       10.3362434096
  O         8.9283712506        8.6786571993        7.3056256328
  O         4.5583083905        6.2302059733       11.9316447059
  O        13.0239832905        5.4163162878       11.6683723820
  C        15.2479850863        4.6342479083        8.6624439423
  C         7.4955028603        7.2471891356        9.7745252258
  C        14.1807255907        5.2979315511       12.6558440378
  C         5.1520902532        4.8840088010       12.3285081019
  C        14.8305791158        4.4781061323       10.0530319253
  C         6.7779381551        6.6408213281       10.8288589572
  C        14.8742965809        3.8994481945       12.4173210213
  C         6.6763294343        5.1095168180       12.9046845311
  O        11.8830237287        7.8168002706        6.9355489145
  C         9.6584872991        7.8173047662        8.2464055107
  O         7.4858154101        5.9531489686       11.8467811444
  O        15.6232886816        3.6870049580       11.0729492718
  C        11.0278507726        7.4545098539        8.0214019969
  C         8.9178248464        7.1413294847        9.3889197348
  C        11.5713774971        6.5524945160        9.1118030121
  S        10.0449036196        6.1801320172       10.3609178345
  H         9.3007379183       10.0048037331        5.6639875866
  H        10.3007374661        7.6374049393        5.2653642433
  H        13.9441186264        3.1874498381       12.4401403732
  H         7.3814202516        4.1718462124       12.9381258260
  H        13.7858027163        5.3139563683       13.7518159179
  H         5.1437288347        4.0840321555       11.4547124158
  H        16.3128546185        4.1665192551        8.4014849131
  H        -0.3030232250        8.1386744496        9.8512974575
  O         6.1982043356       10.1484361568       13.4705811487
  O         6.4603326243        9.5230007375       12.1310957488
  H        11.1753775427       15.0443767039       10.4139793073
  H        10.6037540361        6.6232959907       12.9516783034
  H        13.0601172346       10.6791503240       12.6850550266
  H         9.8237051755        9.1725276847       13.4435585946
  H        11.8349067016       14.7671721548        7.3500604162
  H        11.4728465207       12.7087414169        8.5857800305
  H         4.2925802779       14.8298506807       11.7514859735
  H         8.0310787046        7.5406645711       16.3339754809
  H         8.5859227551        1.9381328587       13.0218084191
  H        10.3921690691        4.0675624666       13.2523285888
  H         9.9971559051        5.9331686045       18.3428433428
  H        10.7267214209        4.5649790111        1.7148127546
  H         2.9194401990       -1.1765707684        8.5555055691
  H         1.2325597649        1.9654872318        5.8963700155
  H        -1.9303692155        1.9551953502        5.8619249106
  H        -0.8210535253        0.8470493851        5.5212774111
  H         5.8520439707        2.5603331766        6.7870034779
  H         0.9706976767        1.8118025009        9.3305693624
  H         0.6374253823       -1.0481632065        9.0683482494
  H        -1.0351325059        0.9958447726        7.7856798071
  H         8.9189776249       19.4425359860        4.2720704201
  H         5.8387658272       12.1425302387        7.0813471719
  H         8.4318463447       12.5870080451       10.5737409459
  H        10.0534645912        9.5322694934       11.1132777464
  H         8.2102114034       14.3360550352        8.9684303393
  H         3.6827864696       15.1573811393       14.3565697965
  H         1.2048133669       10.9121474242       11.3153041210
     165
 i =     6200, time =     3100.000, E =     -5831.4907563615
  H         2.1484639038        1.0933803594        8.6326024378
  O         1.7704754322        1.9025888477        9.1428651907
  H         3.7239238015        3.3209195905        8.4272772331
  H         3.5109354943        4.7831333710        7.5180493955
  O         4.1090272970        3.9438022498        7.6684901270
  H        12.9545975031       12.0574847510        8.0097018438
  O        11.9442818813       11.8540373701        8.1544191087
  H         8.3389429786        8.9242397535       12.5193510189
  O         9.3551053713        8.7238880256       12.7563829478
  H         3.6542409753       13.8700169344        4.8573014822
  H         3.8598865573       15.4335786681        5.3840839851
  O         3.1668730163       14.7820911104        4.9888630475
  H        11.5574754404       -4.0380321874       14.7178498234
  H        10.9887911965       -5.1138036757       15.7985799475
  O        11.4722790968       -5.0584891612       14.8803963997
  O        -1.9514941531        1.0162824398        5.6621634743
  H         6.8507627249        3.4833906161        8.8475125356
  H         8.3261248815        2.8146558181        8.7659151964
  O         7.3561499184        2.6065760590        9.1196659402
  H         7.6322236496       14.0137955902        7.3735862201
  O         8.2593258184       14.5332712297        8.0356877321
  H         3.2450359470       12.0004877037       13.1466803124
  H         5.4526563137       10.9259417596       13.1256845122
  O         4.2428205912       12.1570182130       13.4667699892
  H         6.5504524260        1.1469191186        6.4540814740
  O         6.0394386091        1.9761331565        6.0559378688
  H        10.1370283038       14.9273963637        7.8892440996
  O        11.1228665884       14.9850114184        8.2432044784
  H        13.5757675359        9.5894676612       13.6895695226
  O        13.7102330727       10.0818234090       12.7731903792
  H        10.3524496438        5.8286532501       14.5395964401
  O        10.9591448478        6.0015468063       13.7115214328
  H         7.0573625680        1.2839669943       12.0339612164
  O         7.5544893307        1.4380843930       12.9569124534
  H         9.7573303317       18.7811882514        6.6136511110
  H        10.8084162101       17.7685859608        7.0248881893
  O        10.2609968394       18.5208439438        7.4789967061
  H         6.4709089291        1.0003205898        9.9910449617
  H         6.5019840869       -0.4755162453       10.6526715871
  O         5.8784495450        0.3029525335       10.3525927287
  H        10.7888432664        2.9865043864       11.9511951260
  O        10.4055940667        3.1120773084       12.9243101876
  H        10.9159918392       11.4051765593       11.7837287801
  H        11.3495787772       12.7976233118       12.5227972513
  O        11.3243930164       11.7672359479       12.6690995475
  H         5.1087850342       13.0478396733        7.4355497241
  O         5.9656507277       13.0912608320        6.8489642064
  H         0.5224655390        0.8917555073       11.1113053782
  H         0.8339409986       -0.4244737477       12.0346274759
  O         0.1219023528       -0.0239765328       11.3915447194
  H         8.9732338885       13.8841190036       11.2764184139
  O         8.2137927988       13.3701176848       10.7439527808
  H        10.0516114322        4.2926409753       18.1957323844
  O         9.8085813987        5.1410070534       18.7294642148
  H        11.7802027359        3.4626443307        9.3655377850
  H        11.0336826475        2.1521876378        9.5845104094
  O        11.4949195188        2.9071526641       10.1826685895
  H        11.3142042046       15.5087063518       11.8988100976
  O        10.8873406229       14.6875489649       11.4096497996
  H         5.5669645903       14.9427005079       14.8082741267
  H         4.4041580154       13.1064421116       13.8799237260
  O         4.5760405365       14.7454782898       14.7387380882
  H         1.5555642778        0.1209232230        6.0424587134
  O         1.0235337497        0.9887496531        6.2931662493
  H         0.1202011749       11.0224968150       12.3946070210
  O         0.9307439125       11.5540093565       11.9607977814
  H         9.0795980394        5.1291993217        1.5215387503
  O         9.8000483021        4.7147415836        2.1330008695
  H         0.8730182794       -2.2866014504        9.9286852836
  O         0.6848907386       -2.0796584337        8.8918193355
  H        -1.5573753055        1.6407849660        9.0806497898
  O        -0.7433458376        1.1402243550        8.7233063120
  H         4.2522179665       -0.3005090634        9.1750962033
  O         3.5605232235       -0.4447792221        8.3677717513
  H         2.9293820997       15.9145805794       11.2437409288
  O         3.1841777448       15.1837415433       11.9489902386
  H         7.7901583837       18.3897943402        5.1983892072
  O         8.6243501954       19.0001036926        5.0823051108
  H        11.1587129233       10.1261929725        9.9703182776
  O        10.3550012237       10.4878462333       10.5152304320
  H         8.8648299188        7.5575001559       14.6217078187
  O         8.5499073075        7.0026350209       15.4518961045
  H         2.3571209711       10.9633546598        7.4959967505
  H         3.4282770067        9.9777743855        5.1800960167
  C         1.7303995125       10.3240688876        6.6843091435
  C         2.6842233465        9.3589180942        5.8877430942
  O         0.6906586211        9.5590727493        7.4616989782
  O         3.6271071092        8.6353498218        7.0090564006
  C         1.3813629311        8.7036246127        8.4431272080
  C         2.8739506483        8.4573017619        8.2292123130
  C         0.8059079681        8.2803729261        9.7024141735
  C         3.4598087138        7.7341378404        9.4704847463
  S         2.1888746032        7.5752988938       10.7883082552
  H         1.1190471821       11.0770609057        6.0184012039
  H         2.1613087396        8.4358767299        5.3000454412
  H        10.6361799738       10.2923682489        7.0751735457
  H        11.8144889421        8.9167757769        5.1410575878
  H         6.5313729302        5.8214647832       13.7228130101
  H        15.9083925288        3.7577409707       13.2052160319
  H        15.0790146666        6.0588614169       12.5846931071
  H         4.5650087256        4.3469581865       13.1416549639
  C         9.9852522369        9.5744595612        6.4450065231
  C        10.9766875614        8.4287872593        5.8509095095
  C         4.8547025688        7.5589476820        9.7827157430
  C        12.8653104726        5.7233606458        9.1869610940
  S         6.1956509341        8.1921809882        8.5385401172
  S        13.9066291456        5.4652370389        7.6051678967
  C         5.4135679121        6.8667193815       10.9454790732
  C        13.5257642543        5.2081089720       10.3818176370
  O         9.0026308169        8.8339277502        7.4391542419
  O         4.4851170093        6.2831401299       11.9271373360
  O        13.0230221270        5.4104868324       11.7372430337
  C        15.2326773470        4.6889542919        8.6475280949
  C         7.4424407682        7.2138535960        9.5326135901
  C        14.2479861200        5.2967500266       12.7560935406
  C         5.1400888612        4.8458052104       12.2887726564
  C        14.7892929767        4.5027779195       10.0553957049
  C         6.8428311519        6.5743543895       10.7252592213
  C        14.9153834001        3.8081062649       12.5685210810
  C         6.5893658688        5.0961490037       12.8118182058
  O        11.8615126387        7.7694440188        6.9326202116
  C         9.6548118966        7.7479700257        8.1634490115
  O         7.5708339183        5.8811984173       11.7590219174
  O        15.5210375973        3.7171777483       11.0804175246
  C        11.0357888752        7.3787563422        8.0687303507
  C         8.8899117885        7.1150254919        9.2711657413
  C        11.5369075126        6.4360653826        9.1966465723
  S        10.1427380542        6.0044730273       10.3598422574
  H         9.2316105214        9.9962470475        5.6371179373
  H        10.4312724224        7.5217796940        5.2911396618
  H        14.1937612997        2.8936430943       12.6863379649
  H         7.2850946218        4.1886381856       13.0059729713
  H        13.6815946756        5.5907627082       13.7330725779
  H         5.0682295721        4.1759155259       11.3227552823
  H        16.0707188203        4.1012062077        8.0139829761
  H        -0.2765874136        8.4618812598       10.2616753219
  O         6.2552427483       10.2492100143       13.3685460259
  O         6.5668931496        9.6322301775       12.1262805779
  H        11.4495146740       14.5132590805       10.5543489039
  H        10.4970158980        6.8431231641       13.2879824073
  H        12.8465028725       10.7337777660       12.6294003745
  H         9.5883239712        9.5249671977       13.4062990788
  H        11.6241097973       15.3019456853        7.3640172236
  H        11.5193998321       12.8115746911        8.1451880578
  H         4.2105097991       15.0644748787       11.7807577476
  H         7.5872015984        7.2728567106       15.6896080191
  H         8.4069708731        2.0464744762       12.8331666324
  H        10.5458667169        4.1356816515       13.0868607668
  H        10.2395982032        5.8755994508       18.1516324084
  H        10.2485439172        4.1303729158        1.3982276451
  H         2.7647017194       -1.0755074143        8.6009715361
  H         1.1419733890        1.5775267825        5.4314012837
  H        -1.9767032158        1.7287621361        4.9047205683
  H        -0.9120179808        0.8175076656        5.7059069704
  H         5.7874559470        2.6208271051        6.8482211146
  H         0.7345697395        1.9531042765        8.8922110436
  H         0.0201192366       -1.2826721390        8.9719341057
  H        -0.8319707767        1.4610558702        7.7216195322
  H         8.9582089017       18.8500325342        4.1015287139
  H         5.8823696851       12.1860227453        6.3595414334
  H         8.5295286007       12.3765724495       10.8454203114
  H         9.9813784491        9.7145308691       11.1332853231
  H         8.2625434374       13.8742365256        8.8742923585
  H         4.1016336548       15.3739775728       14.0605034525
  H         1.4524113928       10.8020394507       11.4646605987
     165
 i =     6250, time =     3125.000, E =     -5831.4745174337
  H         2.3748308895        1.4353964797        8.4011990573
  O         1.8840976341        1.8262308141        9.2263050297
  H         3.2473839236        3.4449810477        8.3870476244
  H         4.2345749875        4.7965949638        7.9171356607
  O         4.1598038965        3.7746875479        7.9927991258
  H        13.0432054226       11.9104197274        7.7011700691
  O        12.0521989963       11.9756603238        7.9504223783
  H         8.4283013725        9.1924955440       12.6406064143
  O         9.3190393860        8.7231205117       12.8663051784
  H         3.8224704849       14.0786080179        5.1875110938
  H         3.9132826109       15.6622522218        5.4395248276
  O         3.2888859229       14.9378041905        5.0686175683
  H        11.2135956504       -3.9565006756       14.3498405345
  H        11.6216832638       -4.9366478893       15.7542330063
  O        11.5112257572       -4.9694952424       14.7138393439
  O        -2.0466132420        1.1192805201        5.5585788119
  H         6.8465351969        3.3696300736        9.6067963199
  H         8.1696455281        3.1623502078        8.6975828212
  O         7.4189372286        2.6223679249        9.1086738781
  H         7.7129189780       14.2621284886        7.4524682313
  O         8.4192054884       14.5301065775        8.1511908664
  H         3.1738703545       12.4780046337       13.1170396843
  H         5.3746981604       10.8831635434       13.1471183793
  O         4.0291328785       12.2120397998       13.5764383556
  H         6.7451191224        2.1324957054        6.7402332127
  O         5.9646180589        2.0195576480        6.0192706057
  H        10.0181662468       14.9800549055        8.1112535367
  O        11.0561338097       15.1069617032        8.3359414386
  H        13.5278677840        9.9613270834       13.7989161621
  O        13.6033924329       10.2326878080       12.7884424860
  H        10.5061735517        5.9013284053       14.7109276058
  O        11.1013525816        6.0207739033       13.8412057612
  H         7.1320058596        1.2849724752       11.9150848865
  O         7.5291197778        1.3863847931       12.8556403131
  H         9.7677932892       18.8953535814        6.5862590364
  H        11.0883364132       18.0305089147        6.7947486021
  O        10.3280502224       18.4676782895        7.3777224948
  H         6.4286645430        0.4812583444        9.4552951644
  H         6.0746745457       -0.7961850343       10.4426653397
  O         5.8687108474        0.2041146176       10.2830009782
  H        10.6341413929        3.0894064645       12.0150458474
  O        10.4056697844        3.0957794002       13.0338148852
  H        11.0854804229       11.4527857195       11.8655218624
  H        11.3462922284       12.8616117295       12.5521918005
  O        11.3073120589       11.8615780128       12.7970338725
  H         4.8802333349       13.2084819486        7.0007410854
  O         5.8585948405       13.0195063722        6.7617482980
  H         0.5408836051       -0.0675000512       10.6140334570
  H         0.4217950904       -0.9130930523       11.9421906292
  O        -0.0564523841       -0.0986371852       11.4775600943
  H         8.7782647939       13.8463160848       11.1390465174
  O         8.1164382099       13.1437736579       10.7493836773
  H        10.0007257872        4.3203435672       18.0442294772
  O         9.9992215516        5.1654770809       18.6457827536
  H        10.9048436288        3.3997924570        9.5963900528
  H        11.1236870231        1.9107028052        9.7598084930
  O        11.5648839297        2.7901134281       10.1446404422
  H        11.1293879467       15.5378744774       11.9050629923
  O        10.8630461603       14.6561612653       11.4586694673
  H         5.6362749739       14.6661514666       14.9807340543
  H         4.4244038923       13.0835800160       14.0407101775
  O         4.6514008344       14.6079353054       14.5976627222
  H         1.8706685151        0.1430704687        6.2716644070
  O         1.1204104406        0.8827146047        6.2939691241
  H         0.1020908011       10.9192265398       12.3719976772
  O         0.9585368503       11.3941273615       11.9154704247
  H         9.0359216189        5.2762270165        2.0985636327
  O         9.8103778932        4.5848890572        2.2672919478
  H         0.4791839461       -2.5543031069        9.8481114142
  O         0.6336307362       -1.9858559893        8.9684046728
  H        -1.2267181389        1.5474566731        9.4460035214
  O        -0.7322243275        1.2384213084        8.5722494738
  H         4.1385349988       -0.1065088754        9.0024966826
  O         3.4288817458       -0.5162081890        8.3698061228
  H         2.5604607560       16.1145132742       11.3501389640
  O         3.1328270972       15.5009600352       11.9944956350
  H         7.6507519413       18.5473452300        5.0926805773
  O         8.6063818074       18.9654823561        5.0143937863
  H        10.8063173196       10.7462674128        9.5662055672
  O        10.3612339882       10.5472187482       10.4901245655
  H         8.6834093077        7.9744718633       14.6147101058
  O         8.5204430027        7.1196404027       15.1728060596
  H         1.9462771472       11.3441512763        7.2958565794
  H         3.4761800650        9.6700326536        5.1315614416
  C         1.6657521397       10.4457894175        6.6042214524
  C         2.6669191301        9.3398963252        5.9536031871
  O         0.6137150821        9.5395255333        7.4437302764
  O         3.4993887843        8.7029230679        7.0824271490
  C         1.3538667330        8.7992293898        8.4514308435
  C         2.7549731461        8.4268124003        8.2178569636
  C         0.8727898790        8.4494026248        9.7457914631
  C         3.4474474021        7.9819073336        9.5193267992
  S         2.1058161979        7.5558335612       10.7771381305
  H         0.9356142739       10.8133909433        5.7677419654
  H         1.9879725262        8.4654071068        5.4905488557
  H        10.7350164554       10.2406465519        6.9633511464
  H        11.7725939126        8.8307866702        5.0080564297
  H         6.8408476343        5.8842083941       13.6146703023
  H        15.8511240989        3.7546519086       13.2935215275
  H        14.9223096221        6.1669731537       12.7902826747
  H         4.4655536052        4.3710617726       12.9295463524
  C        10.1016684439        9.4514326270        6.3937963618
  C        11.0437034349        8.3556688182        5.8259076645
  C         4.8451742983        7.6600403930        9.7758761173
  C        12.8435509392        5.7284751825        9.1718452015
  S         6.1461021956        8.1923652815        8.6872099720
  S        13.8657770571        5.3644493452        7.6793717580
  C         5.3810837209        6.8596374261       10.9307822987
  C        13.5516796323        5.2821882247       10.3739032267
  O         9.0189140676        8.9027018154        7.5300461837
  O         4.5697071515        6.2924513436       11.8742276116
  O        13.0709652381        5.3840473066       11.7265270723
  C        15.1759042507        4.4844871236        8.7377747945
  C         7.5176051808        7.1133147869        9.6314660901
  C        14.2269063557        5.2233939508       12.7538655628
  C         5.1746498863        4.9024206017       12.2117536340
  C        14.8061907159        4.5416917633       10.1233167534
  C         6.8704225739        6.6191309383       10.8669186562
  C        14.9606213511        3.8405464486       12.5168052739
  C         6.6846245430        5.0817993881       12.7870006866
  O        11.9426548769        7.7626315337        6.9735237737
  C         9.6472302191        7.8214766562        8.2434235758
  O         7.6504450757        5.6369034909       11.6816564461
  O        15.5016325403        3.7835067661       11.0964843074
  C        10.9931274365        7.3296315217        7.9896628846
  C         8.9474171044        6.9995861961        9.2581918511
  C        11.4629914387        6.3394621309        9.0330494506
  S        10.1828823589        5.9282887521       10.2561837172
  H         9.3214470722        9.8460923993        5.5674190103
  H        10.5243386092        7.3905428787        5.3556037523
  H        14.2013702383        2.9367077153       12.5780668780
  H         7.1432818610        4.0359875240       13.0621248028
  H        13.5744974764        5.2363302080       13.7310409800
  H         5.1876276943        4.2781001603       11.2094326032
  H        16.0054579843        4.0924263341        8.0226462696
  H        -0.2181615582        8.6689160057       10.2855136555
  O         6.3437711558       10.3440602202       13.3301931027
  O         6.6609435088        9.7471975865       12.0746123821
  H        11.4724494509       14.5515805223       10.6145130640
  H        10.5432517929        6.7988436737       13.3133084546
  H        12.8747963756       11.0129861154       12.6909203254
  H         9.9465887887        9.4746133549       13.3238915178
  H        11.4425756529       15.5169490394        7.4446354630
  H        11.8531904874       12.9876677548        8.0028056368
  H         3.9265003372       15.3215001608       11.3288753525
  H         7.5283181794        7.0012307566       15.4180929408
  H         8.3787953236        1.9228999777       12.8351075109
  H        10.6187130991        4.0846039592       13.2664198432
  H        10.0715498094        5.9298555678       17.9402724139
  H         9.9161161200        4.2545564121        1.2785081051
  H         2.5886710538       -0.8686316814        8.8474605197
  H         1.4537861690        1.5836539925        5.6067828392
  H        -2.2442546479        1.0354651814        4.5311052287
  H        -1.0822626098        0.8053797446        5.6408748823
  H         5.1874002916        2.5433352740        6.4757655144
  H         0.8731513338        1.6406605875        8.9690970650
  H         0.0147548031       -1.1819750756        9.0288402360
  H        -1.3203114221        1.7890700287        7.9402660390
  H         8.8866088549       18.7452931115        4.0340540057
  H         5.7447748829       12.1155487985        6.2578109899
  H         8.5741048222       12.2209316685       11.0221268136
  H        10.2893614010        9.4957123154       10.6655020685
  H         8.3244113675       13.8260476105        8.9164682952
  H         4.4799359272       15.3080822271       13.8354038175
  H         1.5771493735       10.5922635859       11.7436728025
     165
 i =     6300, time =     3150.000, E =     -5831.5009145097
  H         2.5677198852        0.9638428561        8.8227447428
  O         2.1638518506        1.8284844590        9.3193602769
  H         3.2561079135        3.5125604687        8.7175993434
  H         4.5899553917        4.5588445079        8.3797760108
  O         4.2108456982        3.6026110775        8.3445768403
  H        13.1022361861       11.8343683216        8.1030307958
  O        12.1406481457       12.1054807109        7.7633561352
  H         8.7829097774        9.4818826150       12.5121901422
  O         9.3251201708        8.7329126395       12.9449575226
  H         4.0833955673       14.1019408932        5.1194326725
  H         4.4347708396       15.7122194527        5.3030539652
  O         3.6298879421       15.0421194513        5.1138305558
  H        11.3539223052       -3.9653151737       14.2352722815
  H        11.4203053423       -4.8838461842       15.7340179932
  O        11.5049578543       -4.9485928923       14.6944156748
  O        -2.1216137580        1.1995891651        5.5077367386
  H         7.0858375607        3.3315788616        9.7136081010
  H         8.4808027505        3.0123604210        8.9142567918
  O         7.4765154967        2.6622695520        9.0779286942
  H         8.0337176244       14.0445322904        7.4168862811
  O         8.3955235313       14.4841169337        8.2849382214
  H         2.9904768654       12.0872988035       12.9509523921
  H         5.4066391317       11.1109701548       13.1181685186
  O         3.8405319920       12.0578958522       13.5853470743
  H         6.0521380368        2.1489043328        7.0717560282
  O         5.9047906657        2.1507873825        6.0595284422
  H        10.0907692252       15.0558017802        8.1837412461
  O        11.1264206331       15.2296448441        8.4189642316
  H        13.1416665797        9.8161921296       13.5293396788
  O        13.5825934761       10.3393449234       12.7692123706
  H        10.5572975779        6.6076542669       14.6106091520
  O        11.1843457010        6.0206171824       14.0268261461
  H         7.3905612404        1.1584802304       11.7720721867
  O         7.4962323023        1.3599647445       12.7575335460
  H         9.7653953944       18.3064371084        6.3702327898
  H        11.3008837185       18.1033354410        7.0111381226
  O        10.3682103344       18.4693280016        7.2648559228
  H         6.5400814066        0.4045587891        9.3600779733
  H         6.2704809289       -0.8033267496       10.5755649893
  O         5.8346129745        0.0679295332       10.1593590357
  H        11.0033166200        3.1200199272       12.2504474717
  O        10.3775120098        3.0755546290       13.0640545130
  H        10.7807126164       11.5117642982       12.1009494236
  H        11.0607565548       13.1014189439       12.4086593928
  O        11.2691966323       12.1332295659       12.8189572146
  H         5.1294951534       13.2835877137        7.4888029574
  O         5.6945082452       12.9922793112        6.6393131060
  H         0.6979442789       -0.4645492716       11.0677997427
  H        -0.3738917683       -1.0155240473       12.0977400488
  O        -0.2113739418       -0.1802335694       11.5106961058
  H         8.6268166689       13.4528440261       11.4338732974
  O         8.0513247658       12.9357081490       10.7357551060
  H         9.8836626053        4.3996534890       17.9199263844
  O        10.1907257491        5.1740747977       18.5493928058
  H        10.8387655287        3.1446367689        9.5741466578
  H        11.5217522532        1.7646237980        9.4068570390
  O        11.5758395934        2.5612144573       10.0690012069
  H        10.8895531861       15.4711491988       12.1187782393
  O        10.8524641154       14.6043142754       11.5278915538
  H         5.7670834212       14.9331989279       14.6938978608
  H         4.0577131167       13.0388341787       13.9135623961
  O         4.8055381239       14.6313030031       14.5182203493
  H         1.8451546809        0.2257812874        6.0908991451
  O         1.0551366325        0.8669652502        6.3337777282
  H         0.2437744786       10.8607921266       12.2859361848
  O         1.0741810317       11.3229368766       11.7991090279
  H         9.5510911145        5.4332918621        2.6830299642
  O         9.7558998587        4.4650388395        2.3712059286
  H         0.3726927305       -2.5151759250        9.8153922312
  O         0.5978089432       -1.9090671820        9.0387893855
  H        -1.3993462850        1.4774831748        9.4483048617
  O        -0.9182535354        1.2896675934        8.5224702805
  H         4.1101702928       -0.4703787039        8.9699910194
  O         3.3518058388       -0.6550677703        8.3239474640
  H         2.2451146201       16.2520597402       11.6475533252
  O         3.1247764647       15.8220747147       12.0009824197
  H         7.7490410174       18.2640653053        4.8553822302
  O         8.5262645829       18.9593514949        4.9562503371
  H        10.8655906772       11.2282106903        9.7409570748
  O        10.3072351214       10.6081807368       10.3918181644
  H         8.5042297791        7.7246862710       14.0670943450
  O         8.4834672997        7.1827858992       14.9646540576
  H         1.9772087859       11.1859766261        7.1089581205
  H         3.3287574966       10.0658111814        5.3649632475
  C         1.4456055884       10.3528405435        6.4889992951
  C         2.5707378286        9.3622933093        5.9735445089
  O         0.4702825516        9.6329134867        7.4195181478
  O         3.5496683150        8.7816748035        7.1144365307
  C         1.2868541289        8.9547711311        8.5221299300
  C         2.7414973307        8.5927997853        8.3325441691
  C         0.7005551721        8.5994062354        9.7926183180
  C         3.3738846311        7.9064759293        9.5736439687
  S         1.9690049822        7.6034720183       10.8098854817
  H         0.7947860481       10.8926067202        5.6864464172
  H         2.2917000660        8.4434530716        5.3136898750
  H        10.6607097017       10.3378522380        6.9090502386
  H        11.8288319504        8.6087326489        4.9334912583
  H         6.9241366955        5.8162006082       13.6532878094
  H        15.7016352313        3.6685360473       13.3787656407
  H        14.7099375932        6.1993796539       12.6825598077
  H         4.5200611000        4.3569564643       13.0893834582
  C        10.0898547623        9.4563613492        6.3793787494
  C        11.0570361452        8.2759628005        5.7717949443
  C         4.8577945694        7.7028879477        9.8316401290
  C        12.9333804436        5.7764125996        9.2298222148
  S         6.3546713031        8.2017147495        8.7141767637
  S        13.8845842069        5.2529299586        7.6783159446
  C         5.3925616162        6.8382389869       11.0050790231
  C        13.5681777439        5.2181235962       10.4262962776
  O         9.1389131378        8.8665365308        7.4704114886
  O         4.5944922097        6.1987528848       11.9581448158
  O        12.9535557163        5.4751336237       11.7396161917
  C        15.0973255950        4.3662618248        8.6988200854
  C         7.5357434034        7.2818409071        9.7639727277
  C        14.0884382776        5.1893534276       12.8287742046
  C         5.2152595798        4.7771993666       12.2851455249
  C        14.8459947876        4.4602311377       10.0911894519
  C         6.8375011039        6.4826913134       10.8172232561
  C        14.9091498597        3.8284400943       12.5115565676
  C         6.7234916877        4.9843454765       12.8462745678
  O        11.9841746614        7.7852265510        6.9897101411
  C         9.7016340868        7.7387899859        8.2201753679
  O         7.5436111606        5.5109908626       11.5740994523
  O        15.7284489957        3.8315186470       11.0880015617
  C        11.1057930375        7.2870644483        7.9905807007
  C         8.9503605688        7.1255556267        9.3199079272
  C        11.5589167768        6.2925599863        8.9607784281
  S        10.1015478295        5.8947502557       10.1497522676
  H         9.2839982765        9.8284252599        5.5441557085
  H        10.4681303161        7.3179786945        5.3851614841
  H        14.1410697577        2.9134806384       12.4303806552
  H         7.2330906897        3.9441257898       13.0640348606
  H        13.5725465662        5.2150649018       13.8965372917
  H         5.1042826376        4.0844300304       11.3345712802
  H        15.9428374515        3.7365975536        8.1940295030
  H        -0.4846855138        8.6382757372       10.1592506814
  O         6.3598786554       10.4899650816       13.3218148808
  O         6.7270492358        9.8832628817       12.0052357996
  H        11.0400090902       14.9374526341       10.5687265313
  H        11.0265264157        6.2975853713       13.0608465906
  H        12.9583961309       11.1338067118       12.6709821800
  H         9.9865053061        9.1708389183       13.5994318422
  H        11.7054800321       15.4135483636        7.6031667699
  H        12.0581406264       13.1214286270        7.9829318557
  H         3.6754335531       16.0627390206       11.1343814948
  H         7.7035812610        7.5118989315       15.5674440735
  H         8.4295850394        1.7961566804       12.9131724222
  H        10.5853912492        3.9940947844       13.5287480541
  H         9.6426950987        5.9908882323       18.2002764075
  H         9.9634374856        4.6049766998        1.3624772713
  H         2.6107420477       -1.2459608395        8.7536672449
  H         1.2038198875        1.6535398802        5.6976318035
  H        -2.5742538460        0.5973651651        4.8353314233
  H        -1.1455781313        0.8488764402        5.6754034261
  H         5.0988832404        2.8036853733        6.0107327956
  H         1.2088540912        1.7406573097        8.9465772781
  H        -0.2600663734       -1.3386754514        8.7664313679
  H        -1.2931374753        2.1420726271        8.0222169893
  H         9.0445033996       18.7791786866        4.0643981939
  H         5.5670108417       11.9753815661        6.7570590661
  H         8.4292860280       11.9984722358       10.6775680792
  H        10.5852981227        9.6514251277       10.1336283914
  H         8.2993075715       13.7933280991        9.0441680982
  H         4.4203881638       15.1621808749       13.7055338523
  H         1.7497483213       10.5142291594       11.7701670561
     165
 i =     6350, time =     3175.000, E =     -5831.4791020083
  H         2.7179561768        0.9896704881        8.7945460609
  O         2.3446713815        1.8058890550        9.3641735737
  H         3.6037155238        2.9095036174        9.1209941136
  H         4.1544273919        4.4771741620        8.9404842613
  O         4.3624619212        3.4876255458        8.6718211904
  H        13.1675920958       12.0473403859        8.0789711993
  O        12.2220501713       12.2142950748        7.6774355539
  H         8.5153520181        9.2369681855       12.6380758833
  O         9.4294153536        8.7772988551       12.9073625951
  H         4.2639529246       14.1466930739        5.4304223079
  H         4.7053267912       15.7482452934        5.6358968953
  O         4.0407430265       15.1212040372        5.1089514640
  H        11.4862669548       -3.9347772380       14.6135332625
  H        11.1219667427       -5.1993136430       15.6791026788
  O        11.4095053724       -4.9332429139       14.7452176099
  O        -2.1972808218        1.2335296181        5.5729193244
  H         7.4669931020        3.5884500729        9.6194179071
  H         8.5226457881        2.6732870566        8.6783688334
  O         7.5506013598        2.6724878165        9.0502192410
  H         7.8266259450       13.8902380754        7.6284072406
  O         8.3312725704       14.4232394046        8.3675202666
  H         2.7889252237       11.9110309131       13.0466468410
  H         5.2255096878       10.8223273804       13.2251659630
  O         3.7278855863       11.7701796512       13.5335115409
  H         5.9263336637        2.3240606057        7.1666541940
  O         5.8163709761        2.3131668368        6.1168356535
  H        10.2618700591       15.0635916226        8.1265475260
  O        11.2742502420       15.2365449477        8.4369761138
  H        13.2380780003        9.8160647149       13.4316685112
  O        13.6253358125       10.4107567410       12.6581206218
  H        10.3147788149        6.3647569722       14.4303272031
  O        11.2411622141        6.0211081168       14.1868772423
  H         7.2681579962        1.3699262985       11.6037325411
  O         7.4899755928        1.3436598756       12.6730274975
  H         9.7616894172       18.7974817860        6.3307198949
  H        11.2369591112       18.0576556444        6.7230055427
  O        10.3781577973       18.4588926740        7.1875154153
  H         6.5430171249        0.5634246775        9.6229988073
  H         6.2510676558       -0.7827754856       10.6303116163
  O         5.7942383298       -0.0627571244       10.0027190392
  H        10.9848090462        3.2057042916       12.2334673735
  O        10.3509518776        3.0205270619       13.0656361990
  H        10.7894690526       11.6944736972       12.0379213702
  H        11.3214114754       13.2702571400       12.2657025312
  O        11.1964598569       12.3433818308       12.8118572264
  H         4.8782395003       13.4919466211        7.2126126916
  O         5.5243819385       12.9315828492        6.5562709195
  H         0.5646639679       -0.5849232370       11.8464711347
  H        -0.9344455917       -0.5689414460       12.3460679326
  O        -0.3597122610       -0.2548766326       11.5307810838
  H         8.7653430172       12.9450424680       11.3961822490
  O         8.0128890308       12.7397581346       10.7265460212
  H        10.0070141369        4.4326890066       17.8785680897
  O        10.3385629022        5.1973554223       18.4778692155
  H        11.4669233904        3.2696895278        9.5135253138
  H        11.2116180272        1.6352017013        9.3737369527
  O        11.5480855993        2.3847404273       10.0297582417
  H        10.6840677902       15.5855974385       12.0358648481
  O        10.7510255048       14.6470369006       11.5977326912
  H         5.7635884164       14.8324314643       13.7651412480
  H         4.1227610526       12.7570630351       13.7174695516
  O         4.9438497128       14.7539269750       14.3963507344
  H         1.9416062769        0.6240639348        6.1657823158
  O         0.9525735894        0.8891135846        6.3263879186
  H         0.4333529638       10.8677094229       12.1873134022
  O         1.2355178675       11.3063095109       11.6768845409
  H        10.0881747481        5.3432087949        2.7648113403
  O         9.7193979269        4.4428040865        2.4276107149
  H         0.6382218677       -2.2378456065       10.0619065534
  O         0.5745145249       -1.9128018748        9.0394058542
  H        -1.2799897040        1.5643538735        9.5280553431
  O        -1.1068666319        1.2816858712        8.5554546255
  H         3.8526565790       -0.9949655666        9.2864983815
  O         3.3770744248       -0.8507344004        8.3551613065
  H         2.2257884384       16.5443212791       11.8395800173
  O         3.1558779069       16.1187738663       12.0413060055
  H         7.7336193558       18.2406794741        5.3375214231
  O         8.4622139115       18.8727442139        4.9405071618
  H        10.8471061425       11.0046440556        9.4059929388
  O        10.2688667773       10.7569352994       10.2422193585
  H         8.7061375546        7.6331436830       14.0043766662
  O         8.3384734325        7.1660243570       14.8657949992
  H         1.6529083509       11.3446329931        6.8618814222
  H         3.3843055267        9.8589450224        5.2091170136
  C         1.3531660847       10.3170270619        6.4409597245
  C         2.6134406454        9.4067435965        5.9927052488
  O         0.4403726576        9.6199157666        7.5357241012
  O         3.4547051941        8.9902602633        7.1846883016
  C         1.2658122444        9.0169070441        8.5745356549
  C         2.7014991469        8.7680058114        8.4118943650
  C         0.6880936589        8.5409182546        9.7735084785
  C         3.3877187358        7.9907577414        9.5139400540
  S         1.8425816796        7.7132017195       10.8628246568
  H         0.5907697566       10.4738402434        5.5785550879
  H         2.1531128211        8.4559229542        5.5242653257
  H        10.6509235030       10.3133577817        6.8620043256
  H        11.8125462639        8.7260632004        4.9838148197
  H         6.8176381216        5.6680362979       13.6392707836
  H        15.6330403972        3.5588720116       13.3523698291
  H        14.7064970723        6.1622489212       12.8450643290
  H         4.6219797912        4.3414723116       13.4301085724
  C        10.1262545985        9.4455711377        6.2781905118
  C        11.0608191432        8.2691321023        5.7840051059
  C         4.7713390864        7.6100724177        9.8655267499
  C        12.8937207240        5.6587349604        9.1705076210
  S         6.3779305353        8.2890814811        8.7334949011
  S        13.9090297673        5.1645443902        7.6232733790
  C         5.3911020820        6.6874260146       10.9496439955
  C        13.5780002867        5.1672589445       10.3644821380
  O         9.1261901639        8.8202068670        7.3567165352
  O         4.5163089476        6.0847101203       12.0175495159
  O        13.0503903772        5.4297697821       11.6990014140
  C        15.1482114142        4.2478892042        8.7374919652
  C         7.6309470186        7.2867829503        9.7458020750
  C        14.0592542929        5.1208941598       12.8312402587
  C         5.1818917394        4.6608687156       12.4701160085
  C        14.8451445825        4.3888988102       10.0959006944
  C         6.9165469052        6.4920009997       10.8227411977
  C        14.8614036858        3.7725764155       12.4699883938
  C         6.6960888547        4.8502229271       12.8016535658
  O        11.9847481882        7.8017061099        6.9173059912
  C         9.7670863323        7.7624043654        8.1961194543
  O         7.4920526204        5.4313430186       11.5158229212
  O        15.7218735293        4.0289756893       11.2888403845
  C        11.1893858848        7.2764406136        8.0577638042
  C         9.0637304466        7.1945650596        9.3368822252
  C        11.5829795443        6.3720198660        9.1290928621
  S        10.0860347282        5.8247786594       10.1338613642
  H         9.3903370430        9.8693529548        5.3781562249
  H        10.4801933949        7.4056209280        5.2391436421
  H        14.0874650067        2.8513489986       12.3953414920
  H         7.2401546199        3.8157173708       12.9764591448
  H        13.4368328970        4.9988978222       13.8498689053
  H         4.9057385383        3.8809897584       11.6147041781
  H        16.1846625052        3.8167566891        8.4260572724
  H        -0.4634707632        8.7800595181       10.1755667651
  O         6.3411852872       10.6605476028       13.2485715837
  O         6.7280797450       10.1076698894       11.9885345088
  H        11.0453010490       14.8820902378       10.6114852775
  H        11.4584843195        6.2382787731       13.2069814066
  H        12.9186529168       11.1370999890       12.6361606866
  H        10.0275495949        9.4177988985       13.4101088378
  H        11.9150780837       15.5959117219        7.6938995836
  H        11.9215482343       13.1613948661        8.0881750867
  H         3.5821569072       16.6048843557       11.2340596205
  H         8.4563814189        7.9224448258       15.5529450095
  H         8.4410922272        1.8073624797       12.7933565544
  H        10.5861201311        3.8562285749       13.6659985092
  H         9.5350415351        5.8364783990       18.5507018550
  H        10.0502286519        4.3660262474        1.4466883663
  H         2.4277070015       -1.2909320783        8.3716283175
  H         0.8262488116        1.7127022708        5.6771966471
  H        -2.6231899398        0.5586444476        4.8726481380
  H        -1.2654785406        0.8700010686        5.9282154186
  H         5.2781643776        3.2047848969        6.0762778463
  H         1.3236070530        1.5712440695        9.2727116102
  H         0.1390710039       -0.9824999114        9.1488026782
  H        -0.8335110246        2.2053829562        8.1219348569
  H         8.6161514424       18.4798942811        3.9781915836
  H         5.8115305261       12.1553259197        7.2199767896
  H         7.9924724991       11.7039795798       10.5658510534
  H        10.4333953580        9.7377647351       10.3529917617
  H         8.3939955446       13.8015594043        9.1931674785
  H         4.2737761800       15.3830268295       13.9403857118
  H         1.5786167452       10.5450978231       11.0738939250
     165
 i =     6400, time =     3200.000, E =     -5831.4792972563
  H         2.5456233288        0.7320449503        8.8512870163
  O         2.4000886839        1.6369241574        9.3558354621
  H         3.7247867204        2.9813526588        8.6457190346
  H         4.1361842968        4.3622571965        9.4337682241
  O         4.5882227135        3.5138780432        9.0190945269
  H        13.3208382924       12.3863205413        7.8143812299
  O        12.2938066200       12.2864275169        7.6885176911
  H         8.6658111599        9.4329438805       12.4241166136
  O         9.5259244962        8.8921895403       12.7039609633
  H         4.8494479569       14.4006773760        4.9166770201
  H         5.0536305088       15.8123763193        5.5618374008
  O         4.3156487247       15.2472418284        5.1212961491
  H        10.8859054022       -3.9728283396       14.7907008294
  H        11.2787761171       -5.3927257640       15.6938465388
  O        11.2928692337       -4.9039530321       14.7884231888
  O        -2.2746712483        1.2371044639        5.7266851146
  H         7.7372560791        3.6538592441        9.2120337113
  H         8.5115844410        2.3974426246        8.4891376738
  O         7.6545727066        2.6512378625        9.0181326788
  H         7.5397851078       14.3081109444        7.7458521093
  O         8.3353377159       14.3677431655        8.3940682463
  H         3.1018769039       11.3457560984       12.6672964279
  H         5.2942870960       11.2157642328       13.1919638534
  O         3.7063929973       11.5000804666       13.4909005198
  H         6.1314482414        2.7753727659        7.2520214461
  O         5.7932233852        2.5213014051        6.2483083471
  H        10.3410036251       14.9237277105        7.9021945590
  O        11.2951379184       15.0621238514        8.3532394583
  H        13.6989349894       10.0937751809       13.4780852529
  O        13.6729400947       10.4524832567       12.5048627003
  H        10.3212592125        5.9498532050       14.7679685600
  O        11.2540236259        5.9720488167       14.3045169305
  H         7.2650646382        1.5749381438       11.5567537472
  O         7.4737039865        1.3537055808       12.5552129385
  H         9.6742340066       18.8999171379        6.5059961164
  H        10.8485446232       17.7345599574        6.4907995325
  O        10.4130026215       18.4577637093        7.1144598945
  H         6.1261042582        0.2147536381        9.1217537481
  H         6.3858126102       -0.7764116780       10.3579160029
  O         5.7131579567       -0.1415608620        9.9456848680
  H        10.3788175520        3.2056360018       12.0073254821
  O        10.3453880821        2.9309615423       13.0223299437
  H        11.0922059916       12.0618082854       11.8265341603
  H        10.9680398697       13.3554604914       12.8251486098
  O        11.2022020975       12.3217115770       12.8264027170
  H         4.5855996272       13.1979638828        7.1996067198
  O         5.4046152986       12.8626277899        6.5998111900
  H         0.0650568085       -0.6426120843       12.4406807544
  H        -1.3502640264        0.0371370663       12.0477728677
  O        -0.4770293440       -0.3115765619       11.6029873133
  H         8.8315064711       12.7844230209       11.3001636533
  O         7.9615153568       12.5914723920       10.7393846051
  H        10.3126848174        4.4770206710       17.7467291623
  O        10.4592629271        5.2219651619       18.4580517765
  H        11.6887591326        3.2378207902        9.5174299199
  H        10.9045703264        1.7198293575        9.6490210285
  O        11.5358411581        2.4088984351       10.1296931731
  H        10.6168488805       15.8104224437       11.9494829800
  O        10.6071273763       14.8496654404       11.5541907817
  H         5.8171516340       15.2373754875       13.5144505235
  H         3.5601978749       12.5419226113       13.6581997093
  O         5.0671064430       14.8283668708       14.1739816589
  H         1.7862429624        0.5054058908        5.9002416423
  O         0.9179492525        0.9704662299        6.2806706872
  H         0.4471336004       11.2439833352       11.9331185218
  O         1.4072544266       11.3666913507       11.5456486754
  H        10.4433642342        5.0785841966        2.7859895864
  O         9.7111721989        4.4343757514        2.4135108888
  H         0.6950287826       -2.3679783974        9.9801804452
  O         0.5599419753       -1.8863470481        9.0275198212
  H        -1.9127933284        1.7399918439        9.0943684818
  O        -1.1382807625        1.1946212200        8.6458391607
  H         4.0001879213       -0.9877292238        9.3048557988
  O         3.3767365731       -1.0380316229        8.4062757792
  H         2.4632162769       16.9072776600       11.6232754023
  O         3.1898373656       16.4269744358       12.2161643635
  H         7.4634163041       18.2949793182        5.3201466028
  O         8.3730558321       18.7379545843        5.0253090429
  H        10.9406282820       10.7148521880        9.3373667978
  O        10.2355983200       10.8895809716       10.0925548117
  H         8.5834637056        7.8642707771       14.1945360679
  O         8.2235779256        7.1223522010       14.8133912441
  H         1.5840543342       11.4111284778        6.6952027435
  H         3.1788362576        9.8729638374        5.1836780489
  C         1.2393351845       10.3398861914        6.4256418581
  C         2.4820421253        9.4091392955        6.0272192284
  O         0.4408426680        9.6667506329        7.4983957838
  O         3.5228776579        9.2686003934        7.3319250527
  C         1.2532211036        9.0209085494        8.5615994182
  C         2.7560489251        8.7007054162        8.5085081683
  C         0.6227047880        8.5602736652        9.7417344959
  C         3.3578765948        8.1263559269        9.7420234300
  S         1.9272937329        7.7592576669       10.9241487028
  H         0.5162193413       10.4110008491        5.5106922635
  H         2.1281874475        8.3768955752        5.7119562936
  H        10.6332228024       10.2746197227        6.8689520257
  H        11.8727428249        8.7138118107        4.8802542263
  H         6.9308889689        5.5578802385       13.6332387756
  H        15.6409085172        3.3549646893       13.3479419058
  H        14.8259678107        5.9909309028       13.1141002272
  H         4.4322414721        4.6181916320       13.4180981181
  C        10.1338228676        9.3841702510        6.2779523847
  C        11.1781420101        8.2849073001        5.7367671733
  C         4.7456055977        7.5976424396        9.8015949580
  C        12.8695552404        5.5045606304        9.0715389106
  S         6.2075455591        8.3399905636        8.8541033517
  S        13.9705713390        5.0413705975        7.6457166973
  C         5.3246826575        6.6441988596       10.8281053947
  C        13.5700690943        5.0931535627       10.3662981921
  O         9.0932507294        8.7319477377        7.3112620727
  O         4.5570627336        6.0126407568       11.8279048057
  O        13.0680041591        5.4009193366       11.6822665925
  C        15.2602915544        4.3192058956        8.7341977365
  C         7.4715464496        7.1796766295        9.7651197449
  C        14.0243524130        5.0587545895       12.9126512761
  C         5.1273883577        4.7194570165       12.5043037438
  C        14.9446427379        4.4606552825       10.1111055718
  C         6.7859771962        6.4054782577       10.8098629190
  C        14.8028118493        3.6936826549       12.5761733761
  C         6.7573066660        4.8034256740       12.7545412601
  O        12.0520513866        7.7129078739        6.9342937802
  C         9.6848071790        7.8899962518        8.2904884482
  O         7.5355219524        5.3631310622       11.4832293536
  O        15.7463497373        4.0872737137       11.2590700016
  C        11.1327901537        7.4045719651        8.0664268833
  C         8.9282538210        7.0603142110        9.3189413844
  C        11.5816324069        6.3806803841        8.9682833123
  S        10.1769212756        5.8424569266       10.1728502849
  H         9.3561925707        9.8614264412        5.4649154764
  H        10.5888244229        7.3879468689        5.2564582805
  H        14.1004914520        2.7727539379       12.2916185560
  H         7.1542610530        3.6953116081       12.9035206808
  H        13.1845632796        4.9693693736       13.7626397122
  H         4.8900958989        3.8084676379       11.7691104541
  H        16.1928101396        3.8821065294        8.1961193832
  H        -0.5389328264        8.4613089579       10.1580314263
  O         6.2851872655       10.8163455292       13.1962140578
  O         6.6990595479       10.2920090995       11.9742317399
  H        11.3671884007       14.9093717620       10.8465124924
  H        11.1457516439        6.6359732537       13.4657346096
  H        12.9885642171       11.2767346528       12.6551547312
  H        10.0475255439        9.3704759467       13.4954940770
  H        11.9800027310       15.5471154483        7.6760378708
  H        11.8980068236       13.2105823558        7.9932136416
  H         3.6104776040       15.9847992232       11.3612192609
  H         8.5717433398        7.3807771891       15.7652454520
  H         8.3927575078        1.8094472519       12.7721127533
  H        10.7061070151        3.8208147715       13.4442649441
  H         9.5136955369        5.5789628646       18.6959544818
  H        10.0600862288        4.0746358293        1.5023505481
  H         2.4916893121       -1.6075983185        8.5876750685
  H         0.6518874495        1.6036855121        5.5242461078
  H        -2.5181377100        0.8752493777        4.8026905102
  H        -1.4961433600        0.7053828573        6.1678200272
  H         5.0038064288        3.2050354584        6.2441835479
  H         1.4048693843        1.8065000512        9.0495475290
  H         0.1628216598       -0.9937710075        9.4086194719
  H        -0.4894332053        1.9027915113        8.3380976454
  H         8.2955230249       18.8140920069        3.9962856104
  H         5.8214021212       12.0155105885        7.0234123826
  H         7.8504255776       11.5596910089       10.6191640865
  H        10.3148819237        9.9872495004       10.6490521101
  H         8.2706987919       13.5804190428        9.0993102418
  H         4.2665210619       15.4659892814       13.9030554006
  H         1.3934537285       10.6804187579       10.7711619763
     165
 i =     6450, time =     3225.000, E =     -5831.4629850019
  H         2.6759580043        0.4757865714        8.9364842781
  O         2.4071652268        1.4442842943        9.2510027108
  H         4.2087773552        2.8451880198        9.7140316408
  H         4.2705260184        4.4312953762        9.6989076379
  O         4.8039219518        3.6252379195        9.3066673503
  H        13.3685325080       12.3465364437        8.0885481904
  O        12.3860082929       12.2960146932        7.7304688854
  H         8.7168905603        9.6128232678       12.4697179604
  O         9.5763222064        9.0273189248       12.4550288159
  H         5.1464134723       14.6794509065        4.6615486371
  H         5.2044203813       15.9587797666        5.6095522423
  O         4.5026726373       15.3853507251        5.1036529718
  H        10.8463601857       -3.8812884261       14.6378206296
  H        11.1580458295       -5.2297257275       15.8070152451
  O        11.1855525666       -4.9060044953       14.8201394894
  O        -2.3440716713        1.2467693632        5.9106883096
  H         7.6921120468        3.6188023199        9.0469540969
  H         8.6701867260        2.4248794996        8.4162569207
  O         7.7859555308        2.6065529930        8.9462392929
  H         7.9723271232       13.8790564606        7.4612675763
  O         8.3221414548       14.3369323446        8.3403622079
  H         2.8543816636       11.2527323807       12.7407102081
  H         5.1845652352       11.0463658587       13.2343782678
  O         3.6640531367       11.2755921847       13.3988307977
  H         6.1258445880        2.8017929728        7.4544200368
  O         5.8340520459        2.8006447393        6.4526324001
  H        10.1328550522       14.6292098262        8.1926568907
  O        11.1986968381       14.8399657410        8.2695839774
  H        13.7745906751       10.0839621588       13.3097171129
  O        13.7688920691       10.5553620072       12.3761928596
  H        10.3739161661        6.1055959078       15.0811450136
  O        11.1611971275        5.9029738746       14.3764479854
  H         7.6153517449        1.3366046327       11.4179604316
  O         7.4259408283        1.3923907439       12.4033181910
  H         9.5979192429       18.4614400836        6.4973021204
  H        11.0309185132       17.6390555903        6.7986196121
  O        10.4460678283       18.4263985522        7.0678165744
  H         6.1177424721        0.5098850943        9.3758380416
  H         6.2967336133       -0.9096557419       10.2353416465
  O         5.5623123938       -0.2238055872        9.9634372086
  H        10.5004304722        3.0617916975       11.9108951147
  O        10.3234101423        2.8634398980       12.9049055675
  H        10.8137960201       11.8858504570       11.9419994709
  H        11.1534897177       13.2640970135       12.7723857960
  O        11.2150945234       12.2451830837       12.8177071443
  H         4.4458734922       12.9624839519        7.2011591878
  O         5.3531324108       12.7719338175        6.6811373688
  H        -0.6880769964       -0.5489209025       12.7245565052
  H        -1.4497872641        0.2217887018       11.5280907743
  O        -0.5941311263       -0.3500105870       11.7128374458
  H         8.7658343978       12.9246955323       11.0575807361
  O         7.8627363637       12.5923673766       10.7163170818
  H        10.6911110825        4.5122870803       17.7380405905
  O        10.5532370099        5.2462014199       18.4608299685
  H        11.1812551242        3.4372769323        9.7355516249
  H        10.9941907093        1.7248419923        9.7114681615
  O        11.4932665680        2.5356975996       10.1850102273
  H        10.8292642945       15.9380093466       12.0129431551
  O        10.4917501564       15.0744351104       11.5137964279
  H         6.0138797358       15.4117825175       13.6916875999
  H         3.7001752932       12.2783819554       13.5364098555
  O         5.1466667263       14.8729911544       13.8942030427
  H         1.8349078840        0.6059292387        6.1128915723
  O         0.8972462360        1.0666051207        6.2047294578
  H         0.6863923675       11.3223835298       11.9801547683
  O         1.5099686580       11.4662223755       11.3538041805
  H        10.6451373362        4.6181079941        2.7801580627
  O         9.7237791850        4.4501051713        2.3657561167
  H         0.4531746905       -2.3570038698        9.9088780867
  O         0.5278788088       -1.8489104027        9.0251671734
  H        -1.7545584035        1.6530397544        9.2918138864
  O        -1.0897633823        1.0586497694        8.7165125036
  H         4.2793955661       -0.9459367981        8.9758831969
  O         3.3403274652       -1.2249435548        8.4801185124
  H         2.9082816462       16.8525865534       11.3984117089
  O         3.2347022461       16.7306488851       12.3796695372
  H         7.1945194937       18.6084901414        5.0291995126
  O         8.2300948980       18.6062326405        5.1421685871
  H        11.2306042562       11.1749818534        9.5863210213
  O        10.2697618752       10.9573382072        9.9952302327
  H         8.3834628089        7.9497916502       14.3110118703
  O         8.1996517849        7.0315724509       14.7971335700
  H         1.6375422516       11.3943491513        6.8240974073
  H         3.2752177455        9.8788036657        5.3517018392
  C         1.2884916311       10.3511537460        6.4369081326
  C         2.6046343148        9.3931704319        6.2063577308
  O         0.3764272895        9.6240271351        7.5887215214
  O         3.4796961093        9.4560881954        7.4004174597
  C         1.1933882350        8.9864101326        8.5994538484
  C         2.7176938063        8.9853744684        8.5468154492
  C         0.7270726375        8.4378785283        9.8485940225
  C         3.3158051847        8.1719025531        9.6306618501
  S         2.0142286847        7.7859864709       10.9573414169
  H         0.6456647915       10.4603787337        5.4766896694
  H         2.3592236433        8.3121498448        5.9156254018
  H        10.6638349349       10.1783798547        6.9431572303
  H        11.9567632699        8.8384178724        5.1253992542
  H         6.8457741373        5.6286857735       13.6211920317
  H        15.5283820178        3.3475042954       13.3392719376
  H        14.7758751733        5.8296920032       13.1158673921
  H         4.5542524452        4.5614409281       13.4322270656
  C        10.1127399442        9.3209203805        6.3643730851
  C        11.1928996588        8.2781073123        5.8301161372
  C         4.7626781120        7.6721114204       10.0045595792
  C        12.9101452777        5.4812308843        9.1441429731
  S         6.1058548588        8.3609958658        8.9366397022
  S        13.9962704505        4.9562840542        7.6148844698
  C         5.2974038465        6.5654483555       10.8424925334
  C        13.5845315337        5.1288928886       10.4470801637
  O         9.0408379809        8.6893835643        7.3148597629
  O         4.3637320332        5.9281637373       11.7185168308
  O        12.9666903862        5.4017188557       11.6658709139
  C        15.3984173477        4.4450315310        8.8281479633
  C         7.4485074756        7.1859670617        9.5880288570
  C        13.9726146139        4.9602584559       12.8220266215
  C         5.1454515220        4.6915051146       12.4352994697
  C        14.9767652447        4.4921116200       10.1949116801
  C         6.7394376186        6.2443763296       10.5853843818
  C        14.8787046791        3.7367017600       12.4361585172
  C         6.7080893630        4.9006552229       12.7196836728
  O        11.9479646932        7.7419975794        7.0251118961
  C         9.7154255689        7.7254005590        8.1184783647
  O         7.4887770243        5.3242995709       11.4550381853
  O        15.7756030503        3.9811013308       11.2701757607
  C        11.1638402181        7.2495209136        8.0484537952
  C         8.9535348264        7.0969549201        9.2212777114
  C        11.5557692911        6.1697835496        8.9730863184
  S        10.2113473443        5.9587728318       10.2146817853
  H         9.4461087160        9.8676040683        5.5090328981
  H        10.7664811876        7.3857138365        5.2019634340
  H        14.2493172444        2.8072949926       12.0657229882
  H         6.9851190836        3.7581421877       12.9344747037
  H        13.1967392017        4.6868549108       13.6864754813
  H         4.9849151952        3.7229403028       11.7606955089
  H        16.3207848906        4.0381595953        8.2764357503
  H        -0.3948372197        8.5875504003       10.3627179286
  O         6.3450701911       10.9793729005       13.2374546228
  O         6.6342635272       10.3799710111       11.9163232966
  H        11.0883828609       15.0051067842       10.6729692173
  H        10.9465193285        6.4954033892       13.5802865401
  H        12.9528175102       11.3039732726       12.5378348193
  H        10.3267982125        9.4642721595       13.0968456541
  H        11.5045524992       15.2751489523        7.3562042253
  H        11.9673821138       13.2172360755        7.9432564312
  H         3.6820103941       15.7869830692       12.1707889549
  H         7.8402056072        7.3772232108       15.7013153580
  H         8.3224374562        1.7403660521       12.7397567959
  H        10.6372395447        3.7421146580       13.3736613448
  H         9.5768961224        5.1332851262       18.8061822224
  H         9.8696210827        3.8771653851        1.5187050976
  H         2.7144846569       -1.6065697730        9.2713753136
  H         0.7906780395        1.4793304431        5.2420075621
  H        -2.4816224359        0.8650066950        4.9713391940
  H        -1.4906051780        0.8700021060        6.3059398620
  H         4.8341052951        3.0673984478        6.6042056112
  H         1.3961075514        1.4019359240        9.1586836262
  H        -0.1582543981       -1.0490224809        9.2466706272
  H        -0.7021624394        1.7110523906        7.9668834037
  H         8.6226635197       19.0180005289        4.2646635942
  H         5.4914009462       11.7547863099        6.6290676474
  H         7.9346260269       11.5866930831       10.5816316403
  H        10.4601322173       10.1452353951       10.6254762717
  H         8.4026309571       13.5273634659        9.0517735818
  H         4.5216629774       15.7180074499       14.0119526401
  H         1.6497405859       10.5153678559       10.9234089175
     165
 i =     6500, time =     3250.000, E =     -5831.4697867096
  H         2.8221847831        0.4295894568        8.7563827857
  O         2.3839044464        1.3159303301        9.1644228803
  H         4.4604473515        2.9173364516        9.9551916106
  H         4.1659506602        4.3448040730        9.6400972359
  O         4.9820541276        3.7061051484        9.5633718158
  H        13.4834980454       12.2032177422        8.1590599812
  O        12.5011091345       12.2000094150        7.8483695915
  H         8.6928495371        9.6700671133       12.0871441818
  O         9.6144094976        9.1664480928       12.2133685534
  H         4.9076207999       14.6196617797        5.4435757361
  H         5.3005020435       16.2077783203        5.6256036973
  O         4.6535041578       15.5623852219        5.0700829111
  H        11.3552096252       -3.9545973932       14.5295591310
  H        10.6361757432       -4.9617521574       15.7483027183
  O        11.1084454709       -4.9076049443       14.8221622437
  O        -2.4236613960        1.2310787004        6.0866442259
  H         7.6858377846        3.3239073303        9.5965672721
  H         8.7447806716        2.8189346681        8.3415749079
  O         7.9000940579        2.5389352260        8.8703935885
  H         7.7067701477       13.9215634311        7.4474108245
  O         8.3253065020       14.2366438872        8.2335158520
  H         3.1399261489       11.3648722193       12.4173144172
  H         5.3060265772       11.0163825621       13.3985957777
  O         3.5864780231       11.1603426834       13.3435674504
  H         6.5480576941        2.7714498232        7.3301733872
  O         5.7921183562        3.0354769000        6.6782376303
  H         9.9210940878       14.6003586107        8.1540424182
  O        11.0102364827       14.6672974357        8.2565367202
  H        13.5973239184        9.9502652181       12.9822124259
  O        13.8835083192       10.6892834468       12.2889359386
  H        10.2850666979        6.2497285515       14.9386090630
  O        11.0235011593        5.8039829087       14.4200582944
  H         7.5992663916        1.1892681436       11.2474102272
  O         7.4119872493        1.4676325405       12.2753576063
  H         9.8062488646       18.3977414549        6.3057701183
  H        11.3876312381       18.0567622092        6.7581809763
  O        10.4451362416       18.3488877926        7.0939440232
  H         6.2223638846        0.2436365945        9.4501396132
  H         6.0027401642       -1.1437035557       10.3598565750
  O         5.4604936498       -0.2471983958       10.0069725287
  H        10.7528107232        3.1511698445       11.9176633864
  O        10.2950095526        2.8242277215       12.8047453763
  H        10.6191544391       11.5303952636       12.1830294471
  H        11.2273161433       13.1335157291       12.3082535648
  O        11.2179329728       12.1971579439       12.7591459157
  H         4.5303190841       13.0489465637        7.1266974272
  O         5.3684113328       12.6067871503        6.6962277371
  H        -1.3644560794       -0.3378716488       12.6455349717
  H        -1.2407351463        0.1442137174       11.0842332637
  O        -0.7375975114       -0.3820034504       11.8246289890
  H         8.4538759965       13.1270301888       11.3157069242
  O         7.7819225970       12.7539118276       10.6237138362
  H        11.0778637983        4.6036822750       17.8147617793
  O        10.6291255685        5.2520383078       18.4740856530
  H        11.4297971730        3.5079155357        9.4654082451
  H        11.0050378712        1.9086629642        9.5624586127
  O        11.4283564987        2.6878764673       10.1033327239
  H        10.9386615665       15.9176927982       11.9499223336
  O        10.4016861833       15.1539516483       11.5108199045
  H         5.9420939291       15.1980302513       13.0284977367
  H         3.5857721367       12.1534194835       13.7133506341
  O         5.1694242660       14.9417955036       13.6556692484
  H         1.6129068483        0.9391185391        6.7687285607
  O         0.8559664260        1.1717511332        6.0953103658
  H         0.6442727179       11.2689150679       11.6910400068
  O         1.5778316705       11.5220489082       11.2324712301
  H        10.7782254352        4.3918282303        2.5035327132
  O         9.7553137007        4.4676254785        2.3476708537
  H         0.5611393606       -2.0795515413       10.0198460316
  O         0.3777643680       -1.8450560819        9.0087225231
  H        -1.6015996634        1.6772392630        9.2649891446
  O        -0.9735863037        0.9732072791        8.7772401393
  H         4.0885096601       -1.1481933978        9.3194451516
  O         3.3383376423       -1.3758329058        8.5821154365
  H         2.7358719285       16.4899887847       11.7032786860
  O         3.2781706842       17.0045396313       12.4293489603
  H         7.2269927414       18.6252738022        5.5866887448
  O         8.1962629016       18.5075309923        5.2205325672
  H        11.0502379918       11.3456351143        9.2087116034
  O        10.3907660211       11.0376701090        9.9669665578
  H         8.5024520200        7.5346421945       13.9610239000
  O         8.2060572001        6.9996585972       14.8516900353
  H         1.5148535446       11.3593655737        6.9868657427
  H         3.2481004922        9.9928734722        5.3220736740
  C         1.2500112752       10.2629631539        6.5980624141
  C         2.6202906624        9.5052744366        6.2023142342
  O         0.4443691873        9.5602057705        7.6597612527
  O         3.5506522038        9.5658933093        7.6025083082
  C         1.2244908929        9.0894268734        8.7559793029
  C         2.7892009890        8.9996319158        8.6357710744
  C         0.6584095545        8.4473589583        9.9083220106
  C         3.3303707801        8.2376090262        9.7560439223
  S         2.0633844950        7.7589770222       10.9711423554
  H         0.6000671959       10.3540285474        5.6356753115
  H         2.4786401753        8.3679404591        6.0465568588
  H        10.5172514714       10.3691294060        6.9122638620
  H        11.9132356427        8.8141394298        5.0488595066
  H         6.5058195242        6.0786807982       13.1783951752
  H        15.5405463536        3.2510042328       13.3390832198
  H        14.7176798359        5.7865423491       13.0132149400
  H         4.5199953546        4.4993748988       13.4604356765
  C        10.1044286993        9.4203533399        6.4230329950
  C        11.1878034977        8.3612320294        5.8640193740
  C         4.8433213514        7.7370330559        9.9510966528
  C        12.8936394075        5.5319937213        9.0688905551
  S         6.2139614216        8.4294822132        8.8821575355
  S        14.0279039285        4.9583264669        7.6937014993
  C         5.2421674426        6.5951948613       10.7911158497
  C        13.6080661929        5.1557711727       10.3853603226
  O         9.0771175063        8.5738499383        7.2767101758
  O         4.3748717865        5.7747056499       11.6970294330
  O        12.9742352801        5.2853823476       11.6412652700
  C        15.3769603996        4.4722417014        8.7815819040
  C         7.4246464411        7.0196563856        9.5895929969
  C        13.9113385922        4.9390922713       12.8356178130
  C         5.0667308764        4.5622293921       12.4105406112
  C        14.9845241963        4.5722934232       10.1601361571
  C         6.6686804771        6.3103408515       10.6289646181
  C        14.8644999821        3.6303483769       12.4524182977
  C         6.5901154060        5.0186645803       12.6785044083
  O        12.0734286267        7.7318815432        7.0205051398
  C         9.6324221004        7.5245573487        8.0862839926
  O         7.3776561983        5.2725870997       11.2460387974
  O        15.8334580354        3.9791274395       11.2390659357
  C        11.0961557841        7.0171556291        7.8785964073
  C         8.8434388915        6.9741916732        9.3124773053
  C        11.5417672115        6.2139197891        9.0159884386
  S        10.0994605175        6.0258933908       10.3364909118
  H         9.4470703874        9.8116165132        5.4940225078
  H        10.6133506668        7.4841266902        5.3248608840
  H        14.2679572349        2.6997987664       12.0785977718
  H         7.2137480440        4.2282071070       13.3149679311
  H        13.2166743768        4.6871136405       13.7761179443
  H         4.9142784368        3.5162179286       11.8800382759
  H        16.2777425052        3.9006088432        8.3346681325
  H        -0.5426632011        8.2873379843       10.1469291216
  O         6.4448642100       11.0579852638       13.2127570202
  O         6.5878441077       10.3662402406       11.9273663971
  H        10.7308696933       15.0803580726       10.5027172101
  H        10.8789298650        6.1187683192       13.4307646991
  H        13.0218565256       11.3059464750       12.2229771013
  H         9.9411049500        9.3911816809       13.2062055598
  H        11.2456269642       15.3574516616        7.5464543006
  H        12.1600847764       13.1716958813        7.9636067414
  H         3.9307519465       16.2564112808       12.8123908540
  H         7.3054533316        7.5309320356       14.9963643522
  H         8.4112022260        1.6766528311       12.5121336919
  H        10.3701953267        3.6210290592       13.4654213361
  H         9.7429983582        4.8147286132       18.7506488316
  H         9.4669179632        3.7148992378        1.7116400373
  H         2.5181456320       -1.8138598407        9.0269269202
  H         1.4540685262        1.3439941666        5.2537311189
  H        -2.6766371728        0.7874335964        5.1662799231
  H        -1.4895504198        0.8373532391        6.3916838145
  H         5.1288323976        3.3515873962        7.4062665522
  H         1.5143385272        0.9325531536        9.6394243819
  H         0.2567272243       -0.8386037498        9.0800561395
  H        -0.2260600818        1.5291205017        8.2771835318
  H         8.1410861038       18.7458287314        4.2112834743
  H         5.1961258090       11.5791144537        6.5858584364
  H         8.0703856290       11.7658775857       10.3959217925
  H        10.6178517131       10.0298423624       10.0434828324
  H         7.9144986692       13.7255908134        9.0961823970
  H         5.6732546303       15.2582493913       14.4904863300
  H         1.7545414671       10.7934310305       10.5282149205
     165
 i =     6550, time =     3275.000, E =     -5831.4518479994
  H         2.7047102961        0.2598569940        8.8271040633
  O         2.2851424467        1.2283136387        9.0736502923
  H         4.5799120179        2.8077996787        9.3798445452
  H         4.1855195932        4.2344649548        9.8409699668
  O         5.0578814620        3.7006221313        9.6728489808
  H        13.4783157511       12.2058094127        8.4938051450
  O        12.5850463961       12.0421695352        7.9866528146
  H         8.5864194249        9.5379497886       11.9152154214
  O         9.6088869833        9.2713562106       12.0581765702
  H         4.6546582550       15.0441571107        5.8750640369
  H         4.7668206228       16.6469419114        5.5514770400
  O         4.7937404123       15.7061958522        5.0907688185
  H        11.1198982882       -4.0642136012       14.2740261524
  H        10.4187346703       -4.7847887455       15.5638613872
  O        11.0331736444       -4.9270120223       14.7882482556
  O        -2.5288246985        1.1849196484        6.2679000748
  H         7.6266793392        2.9925453074        9.6385054329
  H         8.9067387770        2.9543307322        8.5217236920
  O         8.0034605187        2.4986172673        8.8414875813
  H         7.4927537063       13.6212391402        7.4455465568
  O         8.1500665514       14.1455344387        8.0642333874
  H         3.0338004110       11.0139576830       12.4448758914
  H         5.5010594254       11.4181018150       13.1731498193
  O         3.6138461121       11.1686368256       13.3268854384
  H         6.4732211886        2.5266866156        7.3724912858
  O         5.7731500643        3.2005126612        6.9968396909
  H        10.0064156621       14.5327095596        7.7207496888
  O        10.8787772159       14.6280653032        8.3505286464
  H        13.7006741399       10.1732551218       12.9083303635
  O        13.9874763761       10.7938563739       12.1666170179
  H        10.2650870347        6.1793484572       15.0386792800
  O        10.8794517370        5.6232194409       14.3823360345
  H         7.5486770011        1.3152637299       11.0901403453
  O         7.4222201404        1.5546250161       12.0958025591
  H         9.7874327061       18.6770890038        6.4472476632
  H        11.2324670629       17.8152634803        6.6197000811
  O        10.4633569159       18.2942291956        7.1435952877
  H         5.8008020337       -0.4670786173        9.1897205240
  H         6.1001884476       -0.9063136604       10.6061473502
  O         5.4635280749       -0.2606753393       10.1220633120
  H        10.3316383475        3.3747860403       11.8509260727
  O        10.2688530391        2.8303746241       12.7546425485
  H        10.9881670698       11.4485408585       11.8700567926
  H        10.8803104519       13.1178344373       12.3079346657
  O        11.2207551453       12.1546631103       12.6466822423
  H         4.9373206723       12.7064530920        7.6091745700
  O         5.3718999024       12.4673848399        6.7073221104
  H        -1.8555608356       -0.2488847241       12.2599286009
  H        -0.9863916448       -0.2231852847       10.8748856772
  O        -0.8807789177       -0.3947237127       11.9017621086
  H         8.1260888321       13.5346871389       11.3672065226
  O         7.7258062537       12.9481793033       10.5506493392
  H        11.3329056488        4.7791930989       17.7938438273
  O        10.7192890860        5.2450144321       18.4925151246
  H        11.5051314941        3.5787883409        9.2209327379
  H        10.5922376654        2.3528738212        9.4793036977
  O        11.4497012776        2.7788200745        9.8787658539
  H        10.5361271494       16.0049329481       11.8785696106
  O        10.3347376936       15.0510602197       11.4807706701
  H         5.7285272312       15.4992720607       12.6745145051
  H         2.9025071120       11.6161940848       13.9674628732
  O         5.2533432260       15.0091046808       13.4774503541
  H         1.1721538957        1.3556798371        7.0347215985
  O         0.8702775497        1.2797471714        6.0337762349
  H         0.8295954932       11.1950523401       11.7134597071
  O         1.6243379943       11.5888822289       11.1128619130
  H        10.7451201360        4.4527581070        2.0756311178
  O         9.7524720767        4.4395806264        2.3700439115
  H         0.2449200346       -1.9430116703       10.0719933636
  O         0.2732680023       -1.8634068863        9.0166288147
  H        -1.6442569443        1.5244942277        9.0031105441
  O        -0.7967189674        0.9707519874        8.8506774216
  H         3.6118976060       -1.7060368010        9.5799704180
  O         3.3247199204       -1.5044023905        8.6120437341
  H         2.9071403283       16.3184831934       12.1133666224
  O         3.3050501853       17.2226442533       12.4568479142
  H         7.3494362240       18.7264908973        5.7321514335
  O         8.2189948679       18.4242872640        5.2595000471
  H        11.3219053286       11.3559985028        9.2884456774
  O        10.4956037933       11.1326438215        9.8809297803
  H         8.4013182784        7.2748870241       13.8259975292
  O         8.2199920863        7.0498133572       14.8136566795
  H         1.2972574038       11.4710141763        7.0339582552
  H         3.2750382558       10.2745538761        5.5805463924
  C         1.2339017145       10.3225947881        6.6457508441
  C         2.6827671388        9.6558638007        6.4085078936
  O         0.4334735387        9.5207346250        7.7129113012
  O         3.5334541030        9.6017877177        7.6292748388
  C         1.3049511525        9.0680058653        8.7911810935
  C         2.8783064191        9.0604804475        8.7546156927
  C         0.8165595612        8.4343158813        9.9983494654
  C         3.4294026128        8.3258299436        9.8833116688
  S         1.9971134296        7.6671482432       11.0650308730
  H         0.6287787041       10.2417667834        5.6433390415
  H         2.5288865262        8.5468529905        6.0422166050
  H        10.6236765919        9.9727072867        7.2506084324
  H        12.1653353917        9.0683926872        5.4652763049
  H         6.8193829581        6.1359531313       13.1842078453
  H        15.6401375687        3.2749817334       13.2605806459
  H        14.6163252091        5.8387197385       12.9886193021
  H         4.4132831388        4.5574393017       13.4725220957
  C        10.0792605140        9.3152850723        6.4936991363
  C        11.2472549556        8.3998971129        5.8012970411
  C         4.8346001162        7.7104242601        9.9203946394
  C        12.8843456034        5.5856534323        9.2044037537
  S         6.3518483558        8.4201808344        8.8315205063
  S        13.9699394296        5.0953567499        7.6528841807
  C         5.2604110841        6.6509881269       10.7446469836
  C        13.6599852988        5.1134643203       10.4278448416
  O         8.9911915583        8.4838586108        7.2349616940
  O         4.3360513195        5.7844325356       11.5076212701
  O        12.9844383126        5.1687240979       11.6692374453
  C        15.3274498641        4.3358183567        8.7619895229
  C         7.5110381027        7.1840675481        9.5879374283
  C        13.9650608697        4.8902846520       12.8519914015
  C         5.0817807767        4.6753692678       12.4960776033
  C        14.9802754521        4.5089060548       10.1362421520
  C         6.7011489345        6.2806383666       10.5594133417
  C        14.8421292748        3.5804324253       12.4466664390
  C         6.6465510247        5.0865926428       12.6891323410
  O        11.8926802213        7.5819283599        6.9566953734
  C         9.6013969009        7.5430863368        8.0707400040
  O         7.1960850704        5.0795711094       11.2988009227
  O        15.7609101717        4.0678679480       11.3023426155
  C        11.0533972193        7.1706381100        8.0313584718
  C         8.8402701233        6.8802508558        9.1438671619
  C        11.5264300066        6.1864375572        9.0779159723
  S        10.0815651205        5.9783829960       10.3965138755
  H         9.5885824562       10.1085192725        5.7790320288
  H        10.9122906748        7.7360719912        4.8729109572
  H        14.1797229127        2.6434859237       12.2676632817
  H         7.2307430987        4.2156232814       13.2859914465
  H        13.3998181438        4.4728237131       13.8027551242
  H         5.0788340835        3.6921009818       11.8340739767
  H        16.3302287943        3.8689228579        8.4513376490
  H        -0.3769456239        8.3636382067       10.2650757998
  O         6.4612912449       11.0478992773       13.1464840670
  O         6.6050872369       10.3025972682       11.9694991436
  H        10.6118919510       15.0250922216       10.4703510533
  H        10.9602074921        6.3366572270       13.6173432298
  H        13.3813093170       11.5861597174       12.2970668650
  H         9.8092701500        9.6436748259       12.9892031588
  H        11.4578147497       15.1667211147        7.6497233481
  H        12.0505908377       12.9520327899        8.0049736402
  H         3.7116821150       16.9923048609       13.3905308947
  H         7.4622730234        7.7525850485       14.9867578879
  H         8.4626383420        1.7232753450       12.3531528715
  H        10.4862568903        3.5245005255       13.5105079736
  H         9.8498525912        4.6737773989       18.5198548692
  H         9.2681488383        3.7090550159        1.8006686080
  H         2.3320122156       -1.7793630919        8.6108727234
  H         1.7620481730        1.0317750742        5.6001680997
  H        -2.7867339610        0.8573872125        5.3301262070
  H        -1.4535286521        1.2613358728        6.2156258230
  H         5.6350379350        3.8691576852        7.7739387472
  H         2.0699072772        1.2457148169       10.1060985165
  H        -0.3813798072       -1.0901576110        8.7994845596
  H         0.0319592633        1.5115843142        9.0595815506
  H         8.2699592790       18.8941293047        4.3457284279
  H         5.4281340183       11.4601323661        6.6325982972
  H         8.3486849464       12.0877017424       10.5304055022
  H        10.6119676331       10.1055581311       10.0510251054
  H         8.1843580387       13.4955957436        8.8926514433
  H         5.8855934339       14.1884226225       13.6354291482
  H         1.5605158826       11.0862885255       10.2014790159
     165
 i =     6600, time =     3300.000, E =     -5831.4647985885
  H         2.6854587383        0.2837966064        8.8545394086
  O         2.1893072003        1.2149971799        9.0573326595
  H         4.6007690006        2.7968464182        9.1509468570
  H         4.1947879844        3.8799212699       10.2810140024
  O         5.0224444930        3.6127772916        9.6808666298
  H        13.5610959801       12.1767578989        8.4390908196
  O        12.5954951134       11.8580087507        8.1401259934
  H         8.6249052871        9.7780400320       12.1000076685
  O         9.5404772428        9.3004622188       11.9332438428
  H         4.9637241475       15.1633821946        5.9135315307
  H         4.7154742226       16.7660125236        5.6742261721
  O         4.8470731826       15.8855833028        5.1655072328
  H        10.9168036790       -3.9894238830       14.1973242670
  H        10.4403180801       -4.8342105561       15.6031803769
  O        10.9304823372       -4.9191614520       14.6732577882
  O        -2.5888591296        1.1477650431        6.4241151128
  H         7.6957295622        3.2954180049        9.3631962361
  H         8.7427956184        2.7560818285        8.1650389304
  O         8.1115330224        2.4581487605        8.9210330608
  H         7.6627028278       13.2397119564        7.1703198762
  O         7.8837040267       14.0621127277        7.7681341622
  H         3.0057765137       11.4295353202       12.4424338510
  H         5.4484885895       10.9755295904       13.3648933721
  O         3.6472538392       11.1423912012       13.2766553411
  H         6.5605484267        2.6792677476        7.6184938660
  O         5.8132529804        3.3197590831        7.1814830306
  H         9.8545884775       14.5970963858        8.1144008316
  O        10.8722639874       14.5936262542        8.4557521633
  H        13.9874373672       10.3849882549       12.9564539861
  O        14.0873474057       10.9109862323       12.0587507264
  H        10.0980770453        5.8252860676       15.0717450888
  O        10.7601589573        5.4328659987       14.3074773467
  H         7.6110704871        1.4776635684       10.8761800709
  O         7.4104081260        1.6607100450       11.8646117798
  H         9.6550879749       18.3140242325        6.4297943539
  H        10.9648304865       17.4443693197        7.0964218751
  O        10.4494769345       18.3314944556        7.1541230439
  H         5.8836852547       -0.3973000595        9.2732517826
  H         5.9196133806       -1.0289636581       10.6568411653
  O         5.4420433758       -0.2579853990       10.2153618747
  H        10.5888847466        3.2581780706       11.7952598199
  O        10.2248645593        2.8664207997       12.6880385561
  H        11.0805656786       12.1641398243       11.4171014521
  H        10.9714886046       13.0484534354       12.8445778388
  O        11.2128385028       12.1197709420       12.4812058202
  H         4.5710165826       12.1793404355        7.3288819691
  O         5.4168758330       12.3343087528        6.7627080466
  H        -2.0653725114       -0.6467356483       11.7955298897
  H        -0.8347062587        0.1702865092       11.0729892044
  O        -1.0616648249       -0.4156086198       11.9117282410
  H         8.5727909676       13.7840878372       10.7967654454
  O         7.8020215021       13.0962230395       10.6270395872
  H        11.5403719348        5.0381535882       17.7883760773
  O        10.8118167434        5.2144397086       18.5083768472
  H        11.4183147648        3.4233264082        8.8187061225
  H        10.8153045668        2.0670365634        9.2726626142
  O        11.4990148061        2.7808245962        9.6566465147
  H        10.3970918421       15.7981764182       11.8950802129
  O        10.3005697658       14.8722169975       11.4168118044
  H         6.1683216742       15.6605379607       13.1033345994
  H         3.1575004082       11.3889483238       14.1330046869
  O         5.3048464634       15.0264478487       13.2876242878
  H         0.9722061479        1.4347531180        7.0569004917
  O         0.8866136481        1.3975180872        6.0204148438
  H         0.7636472646       11.4028096085       11.5293668368
  O         1.6727398852       11.6595152097       11.0372474361
  H        10.3752618564        4.8363623635        1.7250533808
  O         9.7338321560        4.3839807947        2.4044117157
  H         0.3852478922       -1.8972491392        9.9970629892
  O         0.1265928852       -1.8899505951        8.9958130743
  H        -1.5919828705        1.4423102285        9.0754977588
  O        -0.6906881106        0.9878261161        8.9673819980
  H         3.3012119915       -1.7665085465        9.6910391927
  O         3.2299432414       -1.6436842794        8.6626542259
  H         3.6657444693       16.3684808185       12.5288934971
  O         3.2646347323       17.3271221432       12.5612626920
  H         7.2874781313       18.6007123598        5.4948556497
  O         8.2859082206       18.3895819416        5.2827066029
  H        11.4938800059       11.0801981200        9.3531548759
  O        10.5681660876       11.2128167934        9.8061809631
  H         8.7413999488        7.7009614762       14.0067951650
  O         8.2292106763        7.1780167460       14.7355645746
  H         1.3209826324       11.5337719878        7.2246481662
  H         3.2845178464       10.5907521205        5.7415173669
  C         1.2179342652       10.4212192346        6.7287243694
  C         2.7131247361        9.7812619356        6.4018553942
  O         0.4702886320        9.5129141883        7.7810955202
  O         3.6354721620        9.6629963954        7.7680841688
  C         1.2534971924        9.0067084981        8.8084213142
  C         2.8247353729        9.0952594145        8.8600978293
  C         0.7048664475        8.4050989982       10.0448916191
  C         3.4562675707        8.3131386289        9.9003515836
  S         2.0870279319        7.6166742136       11.1145903568
  H         0.4271060173       10.3977874504        5.8653099550
  H         2.6629464147        8.7075595594        5.8916809252
  H        10.4058814356       10.0464711431        7.4255999510
  H        12.1541765710        9.0619919016        5.5113118407
  H         6.9814726122        6.0469527353       13.2171152747
  H        15.7102668821        3.2132616520       13.2780824785
  H        14.5807802887        5.7477843390       13.0661723101
  H         4.5407247814        5.3405391038       13.5698407925
  C        10.0880877968        9.3323217602        6.5794419224
  C        11.2314963093        8.4539067574        5.9314690504
  C         4.8978468171        7.8256651422        9.9511852661
  C        12.8501199442        5.6654554806        9.2012155390
  S         6.3331607624        8.3824226138        8.8490486674
  S        13.9255428657        5.2567439473        7.6742083970
  C         5.2755710427        6.6269349735       10.6721448829
  C        13.5336986724        5.0515664691       10.4443987173
  O         8.9544546084        8.3497840284        7.1072938892
  O         4.4375863378        5.8648718789       11.4442570626
  O        12.9281506801        5.1662583727       11.7699057843
  C        15.1316032255        4.3504622444        8.7410169030
  C         7.5101334649        7.0680926428        9.7060142221
  C        13.9571123707        4.8041962342       12.9492904052
  C         5.0312952967        4.9220973571       12.5471887651
  C        14.8633681298        4.3888997369       10.1525197808
  C         6.7066288344        6.1584201600       10.5745979687
  C        14.9186572208        3.5846012675       12.4872443040
  C         6.5654078826        5.0728017770       12.7230283329
  O        11.8762080900        7.3499935046        6.8836873694
  C         9.5826424347        7.5554324641        8.1248682402
  O         7.3515099837        5.0526802672       11.2270547634
  O        15.8309851492        4.0225622860       11.2383239048
  C        11.0467528912        7.1749662762        8.0441840416
  C         8.9224083975        6.8963870879        9.3310861266
  C        11.5593849696        6.3424168900        9.1811716414
  S        10.1346983603        5.8853701112       10.2866142275
  H         9.7112434401       10.0288268731        5.7106148755
  H        10.6875320317        7.8636185463        5.0466808268
  H        14.2405369245        2.6658624394       12.2236330745
  H         7.0519377595        4.0777784052       13.1835311856
  H        13.2900627127        4.4869545436       13.9219941285
  H         4.6755997312        3.8233481339       12.2638708070
  H        16.0354723282        3.9402619238        8.1675582087
  H        -0.4534736584        8.5092934024       10.3733446206
  O         6.4345966397       11.0860682215       13.1135638627
  O         6.6248715247       10.1873251685       11.9587993646
  H        10.5532256845       14.9584992672       10.4077655049
  H        11.1390211600        6.3473618486       13.9984830031
  H        13.6814504706       11.8614829455       12.2627745804
  H        10.0814751374        9.6060919916       12.7696378672
  H        11.2417470736       15.2117344466        7.6455667284
  H        12.0573777028       12.7735331548        8.1373000263
  H         3.5906674446       17.7913556289       13.4310648500
  H         8.2101042677        7.8895311045       15.4648264170
  H         8.3384727394        1.9765510579       12.1744862907
  H        10.3612836147        3.6165418768       13.4098702858
  H         9.9613541132        4.7422312510       18.1380882109
  H         9.1381845398        3.7704443785        1.8424984987
  H         2.2484935480       -2.0416012309        8.5557427917
  H         1.8012473923        0.9051193676        5.7824421101
  H        -2.7943278364        0.8194795960        5.4468745904
  H        -1.6214754917        1.4363650658        6.3107651500
  H         5.5978651773        4.0947944797        7.8588949190
  H         2.8760783220        1.8001527012        9.5155031345
  H         0.0683062755       -0.8479757405        8.7299676155
  H         0.0481228347        1.5301115600        9.4787318084
  H         8.6968906793       19.1972549179        4.7604870853
  H         5.9537170628       11.4347201936        6.7869373472
  H         8.2122457487       12.2408614323       11.0209762004
  H        10.4071460647       10.3861760491       10.4215135954
  H         7.7520035785       13.6049837961        8.6874716487
  H         5.5294077366       14.1741346452       12.7002346914
  H         1.8461397755       10.8529727857       10.3808046876
     165
 i =     6650, time =     3325.000, E =     -5831.4704586055
  H         2.6425544387        0.3453533012        8.8176648462
  O         2.1679799606        1.2182123823        9.0763393666
  H         4.9909014597        2.6128998336        9.2949158878
  H         4.0393535716        3.3371076798       10.4004713535
  O         4.8660608591        3.5124178142        9.7854399480
  H        13.5855798741       12.0813390360        8.5344047606
  O        12.6416667150       11.7055470451        8.2128664491
  H         8.5324506868        9.7179714465       12.0141311588
  O         9.4529481276        9.2639518187       11.8267886226
  H         5.5378896236       15.3092936678        5.3263220673
  H         5.2418950789       16.8971838816        5.8287088085
  O         4.8277848366       16.0532189901        5.3286330560
  H        11.0636254071       -3.9962731946       13.9387729455
  H        10.5848357424       -4.6007791723       15.4791913685
  O        10.8302640050       -4.9204949865       14.5233649128
  O        -2.6381495036        1.1114031625        6.5306373406
  H         8.3444224252        3.2017573131        9.7924923741
  H         9.0194153459        2.4352961140        8.4449944000
  O         8.1674428231        2.4766077622        9.0020664469
  H         7.0228681993       13.6487403345        6.7973421292
  O         7.6790482963       13.9890083663        7.5301917875
  H         3.0203278526       11.6125947835       12.5107407128
  H         5.2901937768       11.3550416183       12.8967129269
  O         3.6537541822       11.0880437885       13.2187836110
  H         6.7319504576        3.1759261849        7.8166969943
  O         5.9349445890        3.3801001356        7.1157489901
  H         9.9706399034       14.2471355558        8.1293483865
  O        10.8226637703       14.5748376147        8.5924539528
  H        14.1741679268       10.7097161543       12.9746032642
  O        14.1962916347       11.0649019185       11.9877985473
  H         9.7422446964        5.6787146541       14.1273292650
  O        10.6551075124        5.2447145893       14.3143886858
  H         7.1836126956        1.5822480572       10.7308015873
  O         7.4084504721        1.8032669622       11.7376143018
  H         9.6388333705       18.6243300197        6.3526726690
  H        11.2279138055       18.0114530469        6.6592990851
  O        10.3492882252       18.3341958547        7.0990159659
  H         5.5359976741       -0.0556536240        9.1816773796
  H         6.3801895351       -0.6655240300       10.4209430240
  O         5.3895681953       -0.2704488735       10.2099890383
  H        10.8785167664        2.8880946521       11.7643058658
  O        10.1966523026        2.8903063476       12.5459286880
  H        10.7995941875       11.8266743284       11.4901187066
  H        11.0066411745       13.1832291162       12.3856917899
  O        11.2564089753       12.1737139715       12.3846159751
  H         4.8243957402       12.4581967824        7.5859959130
  O         5.4668639581       12.1456619033        6.7984765002
  H        -2.1342140005       -0.8958866929       11.4989606027
  H        -0.8567721788        0.1135084933       11.1491436868
  O        -1.2799542971       -0.4593341478       11.8922914606
  H         8.7507055674       13.6554557766       11.1918109497
  O         7.9295706068       13.2876681718       10.7413648815
  H        11.7703299223        5.2443522055       17.9980458489
  O        10.8783530130        5.1816185198       18.5080662998
  H        11.1172346891        3.3774450819        8.9841595642
  H        10.9447312068        1.8925990848        9.4127639930
  O        11.6435154463        2.6484965867        9.5313460923
  H        10.0177769160       15.5731330196       11.7469547688
  O        10.3074135331       14.6783504425       11.3424749249
  H         6.2423792557       15.2608775650       12.5969500398
  H         3.5966723685       11.6061550322       14.1560516716
  O         5.3645743172       15.0781779900       13.1472320643
  H         1.2011614027        1.2789503875        7.0323065613
  O         0.8610078668        1.5139491210        6.0681789833
  H         0.8364491712       11.4261407098       11.4286908033
  O         1.7822704527       11.7313810756       11.0466989709
  H         9.7310308315        5.0781014171        1.7044603149
  O         9.7106932463        4.3448866863        2.4417068052
  H         0.3176123279       -2.3160318795        9.8285809281
  O         0.0525046047       -1.8828772544        8.8967971832
  H        -1.4507907242        1.7879535544        9.2433593358
  O        -0.6638697506        1.0572871624        9.1411221908
  H         3.6801908811       -1.5494866372        9.5403328240
  O         3.0782776923       -1.7943930648        8.6755901975
  H         4.1315880709       16.8212653352       12.8584442236
  O         3.2137780036       17.2915454328       12.7082842159
  H         7.5693074537       18.5540924276        5.8911038965
  O         8.4009309847       18.4111781644        5.2408785840
  H        11.4992440410       11.0561519732        9.4743581197
  O        10.5331340065       11.2388444597        9.8571856169
  H         8.7651488308        8.1817741362       14.1050812771
  O         8.3205820018        7.4020835962       14.6744252214
  H         1.3885346899       11.5513136671        7.4847219910
  H         3.3138009343       10.7566986806        5.8967170354
  C         1.3408604346       10.4790857268        6.9068506280
  C         2.7531716607        9.9296332706        6.5454680775
  O         0.4545994698        9.5231617506        7.8098928451
  O         3.5133183619        9.7578392703        7.8313884877
  C         1.2803239225        9.0761047068        8.8782873329
  C         2.7782794006        8.9766731697        8.8021199716
  C         0.8327289864        8.2990668450       10.1109745851
  C         3.4691896496        8.2468176566        9.8973145889
  S         2.1716738491        7.6475684915       11.0693638676
  H         0.6932681477       10.5083916080        5.9333972579
  H         2.6183330688        8.8772586207        5.9679348250
  H        10.4275891836        9.9587810884        7.5418212762
  H        12.1650942131        9.1730190809        5.6965557459
  H         7.2279602678        5.8591124212       13.2860264113
  H        15.8618515064        3.4915829312       13.2465918809
  H        14.6120556195        5.6395031452       13.1717250195
  H         4.7156074961        5.7190198255       13.6844542184
  C        10.0429096857        9.2944254142        6.6516549966
  C        11.2459697928        8.4731360603        5.9107010989
  C         4.9174389091        7.7540141762        9.9866228844
  C        12.8651568920        5.7030771884        9.3114505479
  S         6.3019742269        8.3501776065        8.9024703656
  S        13.8680510907        5.4026315668        7.7890292515
  C         5.3429314022        6.5685834059       10.7735345175
  C        13.4572136860        5.0660695994       10.5087647806
  O         9.0014249731        8.2475052828        7.1251088776
  O         4.3250336891        5.9469659585       11.5322893430
  O        12.9178807570        5.1558452197       11.8316847058
  C        15.1309085380        4.3920969477        8.7544665043
  C         7.5043641154        7.0686633735        9.5378125769
  C        13.9794841110        4.7201481003       12.9011801567
  C         5.0277738956        5.1176843488       12.6866919304
  C        14.7634612402        4.4367236049       10.1479721753
  C         6.8186208621        6.1743809502       10.5839431913
  C        15.0072679171        3.5851337200       12.4362203526
  C         6.6698274249        5.0299976679       12.6835444796
  O        11.8298530691        7.3547116508        6.8518443625
  C         9.6481094050        7.5120745737        8.1084762822
  O         7.3343605645        5.1082241444       11.2685101778
  O        15.6520978535        3.8704636875       11.0997117876
  C        11.0526684080        7.0360669926        7.9671700001
  C         8.9734106156        7.1001865128        9.3673560062
  C        11.6039405498        6.3564487421        9.1806039680
  S        10.1707283345        5.8000724854       10.2526071158
  H         9.4776499399       10.0354225111        5.9320145740
  H        10.8634648826        7.8729777903        4.9535186650
  H        14.4852282208        2.5289431104       12.3190564635
  H         7.0928786041        3.9381697155       12.9901442132
  H        13.1643430068        4.4553170735       13.7304002649
  H         4.5500837383        4.0306823272       12.6165139854
  H        15.9446514507        3.9651844908        8.0852824343
  H        -0.2860257966        7.9944565876       10.3484489777
  O         6.3842926921       11.0643696100       13.0533058218
  O         6.6632833303       10.0977764322       11.9861993918
  H        10.8055815033       14.8112165458       10.4363094798
  H        11.1478142758        5.9120873069       13.6402487807
  H        13.1804688091       11.4679867972       11.8294730713
  H         9.9905903337        9.6479422777       12.6674933073
  H        11.3132453769       14.9896417752        7.7424048531
  H        12.0706091652       12.5854619791        8.2368610866
  H         2.8863395898       17.7404219460       13.5652938853
  H         8.7067098346        7.5493974716       15.6576986243
  H         8.2518560529        2.3613190172       11.6836263649
  H        10.3046416999        3.8077149661       13.0307009177
  H        10.2387970939        4.8116271587       17.7901202711
  H         9.0166685320        3.6683937875        2.0486160948
  H         2.1430038250       -1.9557941886        9.1652833808
  H         1.6933638603        1.2568141944        5.5045802272
  H        -2.5215424848        0.8802346848        5.5357836857
  H        -1.6346765483        0.9459810906        6.8104220085
  H         5.4248405489        4.2233711303        7.4521718656
  H         2.8568226979        2.0214564807        8.9946952900
  H        -0.3562137132       -0.9320149187        9.1584384181
  H         0.2727463435        1.5285554030        9.0584187325
  H         8.2688815987       18.9977982728        4.3907922739
  H         5.7449372101       11.1765370469        7.0600895878
  H         8.0045355384       12.2665838385       10.8718619774
  H        10.1878600666       10.3383058965       10.2658778716
  H         7.5822444633       13.2512268423        8.2487473935
  H         4.7041461103       14.6121000941       12.5193874474
  H         2.2370339257       10.8927275155       10.6750293666
     165
 i =     6700, time =     3350.000, E =     -5831.4851438241
  H         2.5035310764        0.2772542086        8.7717799531
  O         2.1745828305        1.2305751872        9.0306168354
  H         5.6362688021        3.1654348657        9.9328319582
  H         4.2172270419        3.1634152676       10.8701120802
  O         4.5940506056        3.3178381199        9.9273184433
  H        13.6538822487       11.8311353488        8.0484125103
  O        12.6536409710       11.5832686755        8.2115894956
  H         8.3327549605        9.3164921389       11.8254327205
  O         9.3679257989        9.1826522197       11.7355315494
  H         5.1309466180       16.0306459302        4.5450186904
  H         5.4884650590       16.8436895905        6.0294272086
  O         4.8416574586       16.1878272770        5.5467943422
  H        11.0230693707       -3.9721627511       13.7187088716
  H        10.5260918747       -4.4511383003       15.2524963295
  O        10.7655613409       -4.8831909484       14.3350288117
  O        -2.6101129670        1.0328143756        6.6591432806
  H         8.9492838768        3.2323446449        9.3862906216
  H         8.6622006601        2.3615973869        8.0757162209
  O         8.2363657388        2.5866324407        9.0333248334
  H         6.8133834434       13.5347358116        6.7417435355
  O         7.5288334847       13.9769898646        7.3545529899
  H         2.9826531693       11.3502506697       12.3557829312
  H         5.2157715712       11.0159940655       13.0842141446
  O         3.6566467062       11.1067264221       13.1953254072
  H         6.6370806975        3.4254550329        7.9450808523
  O         6.1861770551        3.4455974431        7.0085729442
  H         9.8327208114       14.3180346259        8.2934021922
  O        10.8125620744       14.5162448131        8.6037890210
  H        14.4045152657       11.1409313167       12.9423632951
  O        14.2161164874       11.1385781929       11.9317926457
  H         9.9431726956        5.9514753997       14.0861994626
  O        10.4954526740        5.1096615883       14.2193158981
  H         7.3571125905        1.8957194143       10.6879752532
  O         7.3712249968        1.9282638512       11.7106686872
  H         9.6665191752       18.6580664020        6.2771988072
  H        11.1478062791       17.9477601961        6.5983316870
  O        10.3234534334       18.3880613538        7.1006015461
  H         5.3966211252        0.1980980409        9.1536212559
  H         6.3495219549       -0.8515446691       10.0522479278
  O         5.3955465793       -0.2957444197       10.0614823339
  H        10.9913792642        3.0539016779       11.6496134224
  O        10.1759707123        2.8615751909       12.2689842684
  H        11.0269198743       11.7026689039       11.4571472419
  H        10.9366490572       13.1525085020       12.2009384738
  O        11.3936046894       12.1732729126       12.3488171208
  H         4.6233481201       12.4672806386        7.1520638143
  O         5.4809223447       11.9208330881        6.8632217024
  H        -2.3773491653       -0.8368551555       11.5419391432
  H        -1.1924876712        0.2213407163       11.1293029361
  O        -1.4506467582       -0.4965990687       11.8511314530
  H         8.8653322330       13.5989487851       11.1369743566
  O         7.9219039654       13.4406158608       10.7825640677
  H        11.9105429977        5.4714340130       18.4287897070
  O        10.9168245833        5.1621595332       18.4819034267
  H        11.4744837525        3.0515523962        8.7451896272
  H        11.6821198510        1.5020839282        9.2484803878
  O        11.7818829705        2.4832997778        9.5521470721
  H        10.0989581919       15.4040073547       11.9044510877
  O        10.3438416012       14.5581933501       11.3417877047
  H         6.1528654235       15.4695645495       12.5729510578
  H         3.5424670700       11.8082327384       13.9228981667
  O         5.3391395768       15.1366018082       13.0568958174
  H         1.5733844232        1.1507386822        6.7179920821
  O         0.8459544981        1.6230542303        6.1538814804
  H         0.9291081921       11.7155320625       11.4845170660
  O         1.9322138908       11.7883680416       11.1189328029
  H         9.4575915409        4.9995091885        1.7279632602
  O         9.5999950867        4.3153645162        2.5066906021
  H        -0.1050461912       -2.3067169901        9.8523420905
  O         0.0012459114       -1.8754345380        8.8974020206
  H        -1.1207145802        2.1464137028        9.2863621798
  O        -0.7431561071        1.1278635124        9.3005450445
  H         3.8641478273       -1.7465055510        9.3927902293
  O         3.0539317500       -1.8141027798        8.7115255847
  H         3.9589077308       16.5949658267       13.2423101018
  O         3.2056709409       17.2288180213       12.8937853526
  H         7.4278337630       18.6451015365        5.4760246761
  O         8.3958781339       18.4686012698        5.1193627578
  H        11.2690361053       11.1361909376        9.4066307750
  O        10.3625706381       11.1474975872        9.9625671987
  H         8.6238955179        8.5818669967       14.2337303585
  O         8.4749809840        7.6082231782       14.6064449754
  H         1.4187655739       11.6190220479        7.7123983107
  H         3.3969114720       10.8129392267        5.9798037269
  C         1.2140379751       10.6425082539        7.0120935220
  C         2.7206702592       10.0543209410        6.5863234702
  O         0.4688713160        9.5969070377        7.8576188299
  O         3.6340555159        9.7733014541        7.8952796329
  C         1.3963008986        8.9614639067        8.8258474350
  C         2.8656224412        9.0529383552        8.8359873434
  C         0.7631053401        8.2486445085       10.0908918931
  C         3.4679528500        8.1767312517        9.8188070782
  S         2.2301671599        7.6009449084       11.1065414959
  H         0.5388344172       10.8795826184        6.0829580891
  H         2.6134234728        8.9539062387        6.1154125375
  H        10.5045083707        9.9635323607        7.5033382889
  H        12.0971979740        9.3692453231        5.6721762588
  H         7.3212361597        5.8191257488       13.3282486892
  H        15.8228193914        3.4106514469       13.2695243041
  H        14.6398177323        5.6758293283       13.2036936164
  H         4.8480228021        5.7555418908       13.9346501338
  C        10.0684619319        9.2992516579        6.5928187448
  C        11.2651389797        8.5584029025        5.8129316525
  C         4.8751223758        7.7658778022        9.8726256847
  C        12.8474087938        5.7697632484        9.3921450515
  S         6.3037802508        8.3864582010        8.8613646179
  S        13.8995919556        5.5070478018        7.8144320036
  C         5.3102565784        6.6651685468       10.8429394403
  C        13.5633418908        5.1442415334       10.5525786267
  O         8.9617150100        8.2947921170        7.1527331447
  O         4.5036600530        5.9328748342       11.7472770213
  O        12.8855617243        5.0546888301       11.8545091310
  C        15.1007100982        4.5322541888        8.7434061202
  C         7.4980429363        7.0733962927        9.6650569289
  C        14.0715225677        4.7124694798       12.9353303517
  C         5.1162396966        5.1724732501       12.9222829516
  C        14.7930895844        4.3859084815       10.1367007471
  C         6.7237846601        6.2237729927       10.6189785504
  C        14.9616495658        3.4687692995       12.4438593812
  C         6.7366535948        4.9642125122       12.7796984475
  O        11.8856391475        7.4263859462        6.7897594663
  C         9.5997903808        7.4632558230        8.1008702278
  O         7.3244569882        5.1397038375       11.2832050167
  O        15.6518491022        3.6572368489       11.0633127336
  C        11.0705488832        7.1364947053        7.9572622102
  C         8.8967996217        6.8239773399        9.3028836935
  C        11.4718570733        6.1690217164        9.0788725199
  S        10.0805182257        5.8398293263       10.3207222728
  H         9.4445201831       10.0228983818        5.9153416646
  H        10.9788216120        7.9276064329        4.8537230887
  H        14.3589960481        2.4398279045       12.3772903822
  H         7.1625823164        3.9236742376       13.1968665395
  H        13.3089070846        4.4256937979       13.8000339105
  H         4.5322113210        4.1372508611       12.8542368703
  H        16.0724211823        4.2077284694        8.2196573214
  H        -0.3434327289        8.3282366228       10.4341644544
  O         6.3865788045       11.0339380417       12.9328030977
  O         6.6507903369       10.0366426691       11.9935818743
  H        10.2977830808       14.8451210335       10.3334371508
  H        11.2354622950        5.3923704354       13.5819855317
  H        13.3670087631       11.8308498091       11.9151292636
  H         9.6273891469        9.5152458818       12.6771603443
  H        11.1931922756       15.0320254840        7.8082991695
  H        12.1872042250       12.4553086891        7.9302975750
  H         2.2830178958       16.9812057152       13.3158698108
  H         9.0952333639        7.5648446064       15.4363741640
  H         8.4304418491        2.1173604534       11.8811421728
  H        10.2781341964        3.3425399351       13.1573487521
  H        10.7402242450        4.8223946078       17.5066408101
  H         9.5586128994        3.4326697091        1.9434722046
  H         2.3154827334       -1.9425749940        9.4341314353
  H         1.2816687963        1.7604149805        5.2274383979
  H        -2.2493395349        0.8511313731        5.6899129940
  H        -1.6462000072        1.1063844542        7.1408905182
  H         5.3483044717        4.0328898655        7.0871480886
  H         2.9433628633        1.8830645190        8.8415993693
  H        -0.4938447389       -0.9754753779        8.9402776087
  H         0.3014285550        1.2035677258        9.2296519159
  H         8.6181166358       19.0161447756        4.2552105125
  H         5.3070147602       11.0413921892        7.3888414005
  H         7.8138807919       12.4610376686       11.1228372565
  H        10.0746952688       10.1580490432       10.1660305761
  H         7.6530480780       13.2720266580        8.1323469944
  H         4.6412593465       14.8949826430       12.3150922370
  H         1.9716970604       10.9977110397       10.4194531464
     165
 i =     6750, time =     3375.000, E =     -5831.4942567510
  H         2.5063257659        0.1676144483        9.0523018188
  O         2.2387473614        1.1828574489        8.9023637887
  H         4.9992358530        3.8813732222       10.3486966849
  H         3.7150050467        2.9054863498       10.8527011000
  O         4.4035844805        3.0755624904       10.0916267687
  H        13.4984655937       11.6635976752        8.4985120653
  O        12.5686354481       11.4567871273        8.0668366562
  H         8.4416982505        9.6379673151       11.7563032248
  O         9.2933510621        9.0128254497       11.6692809588
  H         4.6558694754       16.9853813740        4.9892797388
  H         5.6427884652       16.6371240097        6.2077655820
  O         4.8240662583       16.2771572959        5.7079081555
  H        11.1244061310       -3.9638690448       13.5440408413
  H        10.2583557460       -4.3293993090       14.9657230589
  O        10.6933384232       -4.8248855540       14.1415487261
  O        -2.5052909235        0.9847491974        6.8052897068
  H         8.9921355359        3.4606379114        9.0112049627
  H         8.7518888246        2.0824631678        8.2883460551
  O         8.2727760953        2.7196330756        8.9859026379
  H         7.1024466883       13.2590743555        6.6647734740
  O         7.4909714945       14.0089235738        7.2836415085
  H         3.1874529786       11.1690171681       12.3054821443
  H         5.3604409655       11.1278956458       13.0698982022
  O         3.6930236873       11.1230505216       13.2397965279
  H         6.9871631439        3.3768711250        7.7288107768
  O         6.3883554134        3.5550782090        6.9149994526
  H         9.7443862394       14.2752437988        8.2277708496
  O        10.7696949725       14.4164439094        8.4702832272
  H        14.3151389166       10.9378707112       12.9150125019
  O        14.2417819240       11.2534413911       11.9105853201
  H         9.6992231239        5.8665839129       14.0630780976
  O        10.3784217186        5.0416229334       14.1075824887
  H         7.6673451260        1.8640953375       10.7578833441
  O         7.3302368128        1.9989040100       11.7475881171
  H         9.4760678464       18.4872629643        6.5011411311
  H        10.7247085238       17.5281750335        6.6937717384
  O        10.4095470756       18.4512332711        7.0762220751
  H         5.5989717809        0.3411698560        9.0828590990
  H         6.3541521461       -0.6679759410       10.2768123064
  O         5.3800786676       -0.3562474872        9.8400913249
  H        10.8286878544        3.0567901974       11.2891762965
  O        10.1689012712        2.7075282440       12.0150853927
  H        11.1290280443       11.8669243388       11.3939144291
  H        10.9713343837       12.8874218635       12.6376745379
  O        11.5831517581       12.0728775832       12.3581929323
  H         4.6036755036       12.3100542933        7.0436811646
  O         5.4380830956       11.7249618307        6.8987632916
  H        -2.5744512388       -0.5108683081       11.9432001161
  H        -1.3211628067        0.2113347207       11.0196377245
  O        -1.5547066449       -0.5264209129       11.7601787836
  H         8.5860230328       13.9514779764       11.1610454557
  O         7.7441535837       13.4430627334       10.7353719257
  H        11.7921527076        5.6181316068       18.8230638682
  O        10.9499599344        5.1471924940       18.4353955957
  H        11.2715796215        2.9694567988        8.9814683493
  H        11.6945492407        1.3904118736        9.4604844391
  O        11.9185894500        2.4110934997        9.6129502285
  H        10.4744674571       15.6556156926       11.7846448303
  O        10.3953446960       14.6620580955       11.4157893143
  H         5.9398500703       15.9634580755       13.0126450106
  H         3.4124172701       12.0089440908       13.7066565204
  O         5.2476788649       15.1898277357       12.9694351301
  H         1.6969565741        1.5889950878        6.7385333886
  O         0.8051905203        1.7252661160        6.2195057753
  H         0.9958273693       11.7160930732       11.5333190595
  O         1.9980610444       11.7982021920       11.1241555082
  H         9.3997247941        4.9561566581        1.7647795191
  O         9.4757507820        4.2627967406        2.5197145990
  H        -0.4838158141       -1.6594043715        9.8924546391
  O        -0.0676990065       -1.8427948680        8.9818053250
  H        -1.2868851831        2.0094860124        9.5041471021
  O        -0.7375092369        1.1566458279        9.4211828317
  H         3.9223974360       -1.4130692590        9.2788651574
  O         3.1102024789       -1.7472139071        8.7400198998
  H         4.0763566493       16.6018711555       13.0071355171
  O         3.1669779074       17.1263552737       13.1278972660
  H         7.5730400352       19.0527127220        5.3200334403
  O         8.3728146833       18.5330740007        4.9482856915
  H        11.0584249145       10.7358157053        9.4357369378
  O        10.2169548188       11.0549801404        9.9938607624
  H         9.0010074916        8.4219214018       13.9201324569
  O         8.6545491786        7.7524737239       14.5850576896
  H         1.4805426603       11.7237744055        7.8383990381
  H         3.2411659401       10.9776382040        6.0143455175
  C         1.3182772936       10.7413192996        7.1427625637
  C         2.6664097645       10.1380048280        6.6044289860
  O         0.4539342152        9.6478163932        7.9252763998
  O         3.5894238523        9.7821867748        7.7845651045
  C         1.3624380302        9.0662440959        8.8494714191
  C         2.8284632216        9.0509997759        8.8216339867
  C         0.8639462259        8.2857376177       10.0859023019
  C         3.5315465917        8.2361408830        9.8923860762
  S         2.1447906109        7.5366513398       11.0880291996
  H         0.6828250982       10.9360615110        6.1845630843
  H         2.5040379555        9.1263461648        5.9958009060
  H        10.3014100620       10.1656640820        7.4181195350
  H        12.0792085841        9.1920785988        5.6178720410
  H         7.5407619168        5.8061594091       13.5196629231
  H        15.7326470140        3.0817216716       13.2400326605
  H        14.7340487811        5.6748296866       12.8451081940
  H         5.0586127915        5.7772166062       14.0534562275
  C        10.0273067372        9.3790759985        6.5346824937
  C        11.1999310139        8.5128903726        5.9172885136
  C         4.8671502270        7.7108793344       10.0172984382
  C        12.8660670457        5.7375840923        9.2842348057
  S         6.3334813166        8.3428247591        8.8306628399
  S        13.9917919154        5.5954406159        7.8214438792
  C         5.3684920346        6.6461823507       10.9806692993
  C        13.5329024105        5.0322685777       10.4808116674
  O         8.9411034936        8.4255855935        7.1399555501
  O         4.5186371730        6.0507510111       11.9006642537
  O        12.9656947249        4.9319648504       11.8968129282
  C        15.2516996016        4.5899612390        8.7818170321
  C         7.4812693683        7.0912069805        9.6647113583
  C        14.1263131862        4.6860989434       12.8838416249
  C         5.3157045878        5.1725629792       13.0745818242
  C        14.8649709741        4.4363393480       10.1568023997
  C         6.8098537174        6.3266217458       10.7441667644
  C        14.8727269351        3.3226543469       12.4632769595
  C         6.8992736333        5.0433011471       12.9053069417
  O        11.8607931736        7.5132141407        6.9442639166
  C         9.5273916312        7.4307985259        7.9881499845
  O         7.2502939723        5.0680752551       11.3467942811
  O        15.6157330529        3.5716172557       11.1089265627
  C        10.9874564819        7.0256013758        7.9309041001
  C         8.7676537608        6.7856611655        9.1125584970
  C        11.4744979947        6.2937282452        9.1635187677
  S        10.0158378019        5.8732956550       10.3225620223
  H         9.4698045089        9.9774228686        5.6939891287
  H        10.7455602104        7.8197731255        5.0705700881
  H        14.1055651180        2.3958835870       12.3344977368
  H         7.1640781992        3.9575706079       13.3399937973
  H        13.6430523836        4.6226944041       13.9855169078
  H         4.7423095402        4.1335273314       12.9919659923
  H        16.0843355803        3.9314943167        8.3468166126
  H        -0.2240079856        8.1486525624       10.4040391099
  O         6.4112822176       11.0288967560       12.8548576900
  O         6.5121264579        9.9100589075       11.9157588741
  H        10.8117247006       14.6479759921       10.4571812457
  H        11.1765154906        5.3975791595       13.5209096596
  H        13.6043192009       12.0358377664       12.0083372693
  H         9.9102272602        9.3371615698       12.4424910393
  H        11.2907437330       14.8380325503        7.6837843195
  H        12.1559186474       12.4227796030        8.1965424359
  H         2.7822917143       16.5863190276       12.3026550869
  H         8.9994077805        7.9733739645       15.5135566982
  H         8.2119296173        2.3042931055       12.2197541323
  H        10.0620744075        3.5079271629       12.6939917813
  H        11.2527969904        4.9381051887       17.4626382023
  H        10.2768066649        3.7179898321        2.1698146963
  H         2.5215824742       -2.0497780634        9.5352008979
  H         1.0523382678        2.0354161606        5.2502607327
  H        -2.0339983636        0.5762688975        5.9669544996
  H        -1.6445201117        1.3628916412        7.2675257533
  H         5.4393625414        3.5944912927        7.3557975796
  H         2.8060073841        1.7224715555        9.5531407025
  H        -0.1874872257       -0.9818658161        8.4128835831
  H         0.2826664413        1.4230749823        9.4351928109
  H         8.7912085227       18.9865738604        4.1148482069
  H         5.3532010446       11.3053499554        7.8589508047
  H         7.6657432862       12.6786018904       11.4259094228
  H         9.9419636583       10.1632850738       10.5479645429
  H         7.3774160205       13.6286649907        8.2323920278
  H         5.4592701552       14.7656884475       12.0545733506
  H         1.9931307577       10.8986662054       10.5568445938
     165
 i =     6800, time =     3400.000, E =     -5831.4710480360
  H         2.4985447305        0.0902239339        8.5763403772
  O         2.2237942301        1.1061565475        8.7835912942
  H         4.6333211078        3.8156493518       10.0445720636
  H         3.9188801786        2.9353483093       11.3230111067
  O         4.2130164514        2.9174290762       10.3065881340
  H        13.2467302709       11.3390542294        8.6023861814
  O        12.4233297132       11.3601633293        7.9391102028
  H         8.2289238554        8.8535333558       11.9890012829
  O         9.2279522784        8.8379714498       11.6372915788
  H         4.5851798314       17.3683858022        5.6261490701
  H         5.8071133568       16.3705527884        5.9185651594
  O         4.7560646032       16.3681736902        5.8633512534
  H        11.2024389632       -4.0279158457       13.4769421575
  H         9.8580080829       -4.2386384296       14.3595158416
  O        10.6050109380       -4.8500233565       14.0029616123
  O        -2.3605881752        0.9558593287        6.9063759266
  H         8.8774621105        3.6690043799        9.1119662958
  H         8.9867090823        2.2347441661        8.4862570241
  O         8.2728069255        2.7835957954        8.9374480351
  H         7.1769869882       13.3468749397        6.6808271243
  O         7.5586134424       14.0565437531        7.3107765337
  H         3.1397613682       11.4164976204       12.5194451470
  H         5.3257316178       11.3323091467       12.8128354207
  O         3.7958801835       11.1622174155       13.3344783983
  H         7.3013337370        3.2808180586        7.4294772089
  O         6.4786075984        3.6873071195        6.9205383834
  H         9.9714740678       14.0274218189        7.6833203394
  O        10.7127654968       14.2910233791        8.3505191480
  H        13.9216376153       10.5699152026       12.3092722374
  O        14.3873720287       11.3819538093       11.9236987267
  H         9.7001836988        5.7212478960       14.5507938825
  O        10.2787115515        5.0053756846       13.9391302562
  H         6.8251486945        2.5958425487       11.0832468321
  O         7.2986906601        2.0290508606       11.8397515276
  H         9.9897820237       18.7413487934        6.1260025107
  H        11.3328854843       17.9841791459        6.6214059362
  O        10.4910176167       18.4197107697        7.0394474852
  H         5.4779411508        0.6197122818        9.4155457669
  H         6.3349122368       -0.8228837280       10.0255235821
  O         5.3833422892       -0.3911382934        9.6130489277
  H        10.6336427192        2.8427833708       10.9343352109
  O        10.1886008808        2.5873031304       11.8633380573
  H        11.0275357862       11.6992699769       11.5485372222
  H        11.4315813564       12.9890255370       12.4108010983
  O        11.6851318768       12.0221318096       12.3437375357
  H         5.0995223069       12.5847265352        7.2869857312
  O         5.4183168651       11.6326407884        6.9348782526
  H        -2.5517697623       -0.2084309003       11.8101324556
  H        -1.1399483183        0.2312165571       11.0930116008
  O        -1.5683678678       -0.5534573871       11.6592306764
  H         8.2599081164       14.1580934147       11.1035396418
  O         7.5737199631       13.4307823076       10.6778335561
  H        11.6943482387        5.7536411599       18.8461055070
  O        10.9909838863        5.1434432071       18.4055582162
  H        11.9420140574        3.1399923013        8.8625381549
  H        11.4037333960        1.5731532034        9.2357060583
  O        11.8496240387        2.4167752704        9.6387670473
  H        10.1117193521       15.8063386497       11.4162402080
  O        10.4523825186       14.8313235502       11.5373534044
  H         6.3173048559       15.4808509605       13.0239751676
  H         3.8175416436       12.0305540080       13.9486513184
  O         5.2584038775       15.2427349219       12.9185686504
  H         1.5056459153        1.6949592198        7.0336504642
  O         0.7359956329        1.8483045728        6.3088300485
  H         0.9703857832       11.7504862099       11.2859200336
  O         2.0326542218       11.7077708268       11.0785668469
  H         9.2829444552        4.7884620444        1.5374129452
  O         9.4458066863        4.2460740968        2.4117841698
  H        -0.7898978784       -1.0913443213        9.5951477468
  O        -0.1542961828       -1.7840984976        9.1139983883
  H        -1.0483916957        2.0648823105        9.6156961198
  O        -0.6127121156        1.1512717157        9.5177084076
  H         4.1012894128       -1.3145633844        9.0573181829
  O         3.1644301258       -1.6172201598        8.7597570062
  H         3.5628474310       16.1114849963       13.0472723881
  O         3.0740278132       17.0084496745       13.2174137738
  H         7.5165046422       19.0619355369        5.2371301275
  O         8.3951062195       18.5893933624        4.9019654155
  H        10.9222184922       10.7145103879        9.3359516126
  O        10.1931104135       10.9894046644       10.0064881014
  H         9.5191228969        8.0987541319       13.8545524562
  O         8.8170592363        7.7815861245       14.5918215633
  H         1.6373422900       11.7536004365        7.9183029347
  H         3.3354422490       10.9227469986        6.0499710544
  C         1.2775708592       10.8491728599        7.2077201941
  C         2.5954011587       10.1605687821        6.5453264714
  O         0.5077795636        9.7491299639        8.0009768554
  O         3.5761345518        9.6355671219        7.7700497029
  C         1.2986267022        9.1617172911        8.9424732281
  C         2.7825397371        9.0084805306        8.8839316992
  C         0.7100414254        8.3572361635       10.0790052384
  C         3.5087504917        8.2692050748        9.9922879681
  S         2.1035042319        7.5039699265       11.0046570417
  H         0.4866746146       11.1764068348        6.4121411137
  H         2.3775964145        9.1646359420        5.9654985492
  H        10.3563246705       10.0622782399        7.4581873333
  H        12.0675787636        8.9906073805        5.5092380132
  H         7.4706283064        6.1514228929       13.4539330210
  H        15.6194745387        2.8064098420       13.1566800490
  H        14.8139126317        5.5966375488       12.6526932370
  H         5.1748622044        5.7172533240       14.1919326927
  C         9.9827385373        9.3669020522        6.5325936624
  C        11.1867559861        8.4001893295        5.9425777981
  C         4.8917963264        7.8524542826       10.1199132336
  C        12.8140043507        5.6482097418        9.3645588860
  S         6.2443169217        8.2028787800        8.9039378949
  S        14.1574885000        5.6210505828        7.8610978402
  C         5.4318688403        6.7953720800       11.1223393958
  C        13.4954924244        4.9561982706       10.4751033671
  O         8.8516216834        8.4492788969        7.1544629254
  O         4.6147493720        6.1405596238       12.1149160550
  O        12.9663067188        4.9188589290       11.7766723355
  C        15.3293829450        4.6449424566        8.8145612378
  C         7.4410817896        6.9483202278        9.6636887876
  C        14.1461213630        4.6289561467       12.8258542923
  C         5.3601752761        5.2045923504       13.1575233751
  C        14.8421670232        4.3590979991       10.1445681772
  C         6.8035594885        6.3001988581       10.7639202405
  C        14.8172195198        3.2400958606       12.4123282125
  C         7.0000193041        5.2337252242       12.9172300954
  O        11.8799174978        7.6628015068        7.1132999856
  C         9.4930322785        7.4087539921        7.9913900408
  O         7.3472088820        5.1191620908       11.3956663729
  O        15.6102545563        3.5605027059       11.1154207828
  C        10.9955957104        7.1232965455        8.0298908504
  C         8.7952830566        6.8488103531        9.1774908291
  C        11.5035851462        6.3300783509        9.1820098949
  S        10.0183869586        5.8794928680       10.2017305563
  H         9.4499721171       10.0445874969        5.7406261331
  H        10.6543147358        7.6246682864        5.2296514505
  H        13.9397104474        2.4491710266       12.1558952369
  H         7.4813174156        4.2817436665       13.4511217037
  H        13.7357075278        4.6888272277       13.9378469284
  H         4.8732834008        4.1234027434       13.0736464186
  H        16.3737106639        4.4033469541        8.3859550118
  H        -0.3945212930        8.1580906035       10.2114601817
  O         6.4447375803       11.0006662012       12.7357115497
  O         6.3391163747        9.8183827984       11.8537506751
  H        10.3380745476       14.3388560397       10.6135750485
  H        10.9470733386        5.6104453352       13.3596368518
  H        13.6538438091       12.0799139531       11.9156390082
  H         9.6884563860        9.6212128297       12.2183633321
  H        11.4964665469       14.8258017782        7.8724103466
  H        12.0341631850       12.3167194307        8.1758638175
  H         2.3725752745       16.9131785810       12.4602952870
  H         8.9103648838        8.3829227674       15.4495393850
  H         8.2982692883        2.1388476582       11.7760257441
  H        10.5186293913        3.3802675624       12.5009748551
  H        11.4041932176        5.0140026889       17.4689041844
  H        10.4897830778        4.2265112215        2.4438648900
  H         2.8029738290       -2.0758862284        9.6337926384
  H         1.1700698638        2.0227850932        5.4058089697
  H        -1.8093149168        0.5649273262        6.1446638550
  H        -1.6495100119        0.9865932033        7.6425710438
  H         5.7532123969        3.5187222646        7.6246076834
  H         3.1343887770        1.4782050579        9.2332421092
  H         0.1279809105       -1.3900717612        8.1994444428
  H         0.4215748037        1.2627711578        9.3596106279
  H         8.5718503705       18.8939705403        3.9255893926
  H         5.7810283191       11.3035474234        7.8349836234
  H         7.3710242879       12.8719934028       11.5623092062
  H         9.6348757630       10.0996093816       10.2521921094
  H         7.0059762621       14.0163538099        8.1870147391
  H         5.1115026416       15.3927034395       11.8960902674
  H         1.9996982919       10.8888239956       10.4643419848
     165
 i =     6850, time =     3425.000, E =     -5831.4738542489
  H         2.6038344284        0.0387271693        8.6441592440
  O         2.1597178015        1.0153269312        8.6311171322
  H         4.1262062564        3.7774512814       10.1529519911
  H         3.9826240363        2.8970104984       11.5503713021
  O         4.1032517549        2.7801299135       10.5126204916
  H        13.2919808917       11.3365477608        7.9709626944
  O        12.2578957246       11.2774703273        7.8877257269
  H         8.1757150097        8.9765506663       11.3179045883
  O         9.1405143621        8.6395562483       11.6347947994
  H         5.0445391671       17.4478246749        6.0985311947
  H         5.5562316598       16.0040050761        5.6798355438
  O         4.6726967118       16.4468881968        6.0403222474
  H        10.9677827457       -4.0505861229       13.3247027807
  H         9.5568261289       -4.3992408567       14.2230525549
  O        10.4478946715       -4.8940060048       13.9261764882
  O        -2.1486832311        0.9155735947        7.0646040698
  H         8.6973437631        3.6838085375        9.2850813475
  H         9.1915747194        2.5790182058        8.2904253325
  O         8.3342936532        2.8014223762        8.9151711258
  H         7.3722919277       13.2341774405        6.8468771486
  O         7.6999261148       14.1288660883        7.2821257214
  H         3.2496205870       11.4468425727       12.5981114993
  H         5.5025504637       11.1259306983       13.0623249553
  O         3.9158121837       11.2974045992       13.4203538920
  H         7.2230146923        3.4212726709        7.6533320377
  O         6.4906981914        3.8559178178        6.9772485322
  H         9.6445358352       14.1978995623        8.1664725171
  O        10.6836077990       14.1545396015        8.2359998651
  H        14.1598491973       10.5660484240       11.6104744612
  O        14.5596233690       11.4893704463       11.9154387175
  H         9.8517753124        5.4991444637       14.6039975181
  O        10.2347268552        5.0059409840       13.7708241979
  H         6.4582872149        2.6343638867       11.8933208331
  O         7.2771391282        2.0652165888       11.9165537875
  H         9.8910909142       18.3764554665        6.1546432131
  H        11.5026767753       18.0679652477        6.4439626270
  O        10.6395063129       18.4025474133        6.9559044628
  H         5.5377051933        0.7460766195        9.5874659663
  H         6.2193662935       -0.7875211368       10.0759377610
  O         5.4663383773       -0.2721582865        9.4346337040
  H        11.0634674910        2.8855641751       11.3351315138
  O        10.1487217424        2.5706953903       11.7578331110
  H        11.1106099463       11.7168700975       11.3815173571
  H        11.3986262170       13.0743623998       12.2908892212
  O        11.7089609085       12.0238104160       12.2280051447
  H         4.7105505256       11.9960582298        7.5758731956
  O         5.5061745829       11.6921611988        6.9634503632
  H        -2.3914754441        0.0221494104       11.2599059563
  H        -0.7896136766        0.1115442227       11.4324827123
  O        -1.5739634760       -0.5334637442       11.5875142033
  H         8.1143148544       13.9188290463       11.3420122433
  O         7.4613922184       13.4243982937       10.7072157375
  H        11.6881044423        5.9609700032       18.5361799437
  O        11.0354085158        5.1542914446       18.4001897375
  H        12.0364404790        3.2561857703        8.9840431201
  H        11.3725318291        1.7757821097        8.8653966902
  O        11.7231193014        2.4722298342        9.5422180618
  H        10.5738402356       15.8117374841       11.9382716920
  O        10.4334163613       14.8131727027       11.5804928262
  H         6.0469862848       15.8275955344       12.9777536553
  H         3.5644162527       11.8094024196       14.2086381992
  O         5.2905488408       15.1608937384       12.8365306648
  H         1.0297411674        1.4813709357        7.2621785192
  O         0.6728414788        1.9804359878        6.4085258624
  H         1.0782758106       11.5594067730       11.2862479881
  O         2.1498766549       11.6448789959       11.0345225094
  H         9.3522247065        4.2699855003        1.1622236012
  O         9.4759748627        4.2753060057        2.2003985910
  H        -0.9222402647       -1.0933941329        9.5580953297
  O        -0.2404308256       -1.8132585461        9.1856944934
  H        -0.7921181937        2.1115274302        9.7203490067
  O        -0.4261884336        1.1199486340        9.5182579189
  H         3.9937153183       -1.2007369468        9.1883437032
  O         3.1222447903       -1.5486660268        8.7398140920
  H         3.4441236874       16.2739885035       13.8007860311
  O         2.8933142951       16.9800128268       13.2053495508
  H         7.4700278492       18.7528365898        5.2214254450
  O         8.4575722062       18.6521796959        4.9257678285
  H        11.0241407141       10.8764612629        9.3609376482
  O        10.1897938034       10.9749479710       10.0028001116
  H         9.6936196192        8.1180837704       13.9399651965
  O         8.9839687740        7.7292358901       14.6170470876
  H         1.7391406051       11.7336392062        8.0337186701
  H         3.4343179921       10.7562112257        6.1605273430
  C         1.3343516605       10.9197702372        7.2538510241
  C         2.5964385958       10.1163261532        6.6633338371
  O         0.4188898691        9.9286101807        8.0347540607
  O         3.5025874346        9.5025340417        7.7099885301
  C         1.2628454017        9.1317501176        8.9335369030
  C         2.7950215583        9.0572074591        8.9025111184
  C         0.7330145636        8.3224997294       10.1186491031
  C         3.4262784047        8.1966231845        9.9548355648
  S         2.0106154518        7.4576255648       11.0232849728
  H         0.7490627244       11.4353972345        6.4011390481
  H         2.2265179140        9.1875087436        6.0600305843
  H        10.4074733232       10.0304114536        7.3046920079
  H        11.7646190513        9.0951712438        5.3002136533
  H         7.3786907456        6.4790805727       13.4184926633
  H        15.4948467989        2.9589667359       13.1496601349
  H        14.7896688155        5.4690002652       13.0414892497
  H         5.1386060280        5.4291767159       14.2995781950
  C         9.9472047238        9.2349983957        6.5062763922
  C        11.1195244780        8.3643179731        5.9044024811
  C         4.8035783671        7.8373314836       10.2797989355
  C        12.9505296478        5.6805768690        9.2325536409
  S         6.1098464967        8.1416891448        8.9004114948
  S        14.2112803580        5.6863162747        7.8864265750
  C         5.4198489320        6.8104966070       11.2245510631
  C        13.4526869793        4.9465766075       10.4617138316
  O         8.8901914920        8.3311411072        7.1855980804
  O         4.6675362109        6.2933912768       12.3658481144
  O        12.8818811900        4.9518363194       11.7843786796
  C        15.4336618846        4.6739919035        8.8977169335
  C         7.3502510295        6.9172161493        9.5864903825
  C        13.9857232990        4.5818165978       12.8075718067
  C         5.4467233557        5.2852684828       13.1988946353
  C        14.8739872222        4.2675876145       10.1718926365
  C         6.6986268157        6.1895576502       10.7106167288
  C        14.7298690161        3.2700937265       12.3317629199
  C         7.0686450651        5.4210889795       13.0425361960
  O        12.0423741448        7.8759214947        7.1285492885
  C         9.5832681675        7.6015566218        8.1978723579
  O         7.4497043407        5.2344582245       11.5040489687
  O        15.6838449052        3.4965500038       11.0970093522
  C        11.0739245509        7.3602484912        8.1415311302
  C         8.8333326711        6.8327327221        9.2579382607
  C        11.4943433482        6.2416263266        9.0166191558
  S        10.0560658378        5.7542956740       10.2121340233
  H         9.3446975996        9.7812754482        5.6661617457
  H        10.6836263020        7.4382437038        5.3325219826
  H        13.9545301943        2.4332405114       11.9799829639
  H         7.7353117935        4.6791068037       13.6898226589
  H        13.4621486691        4.3630110646       13.8481441685
  H         5.1845907197        4.1786560242       12.8218209614
  H        16.3974029547        4.4681792963        8.2875651709
  H        -0.3345963385        8.3437033721       10.4178764536
  O         6.4135724942       10.9322196540       12.5495294838
  O         6.2071084990        9.7502558155       11.8169418516
  H        10.4189195145       15.0274900794       10.5466620645
  H        10.4936895487        5.7328385270       13.1084176158
  H        13.7227581675       12.1700467649       11.8218158773
  H         9.3738151676        9.2511664196       12.4966131458
  H        11.2103786607       14.6491338726        7.4274806238
  H        11.9224419176       12.2555239196        7.7862352953
  H         2.0176097138       16.4034325716       13.0778268766
  H         9.0922702668        8.2259146984       15.5112764340
  H         8.0074122630        2.4207363603       11.2609352143
  H        10.1613265666        3.0213048054       12.6839425453
  H        11.2760930750        4.8678011997       17.4249580210
  H        10.3848015508        4.7572868511        2.3088614752
  H         2.5515010520       -2.0350460942        9.5008437130
  H         1.3375969288        1.7054535765        5.6366934653
  H        -1.6170329941        1.1333395349        6.1731804181
  H        -1.4403844684        1.0481472286        7.8040812910
  H         5.6588214691        3.7929393089        7.6114263095
  H         2.9494323658        1.6287366789        8.5916907151
  H         0.2358047870       -1.3700342487        8.3720079832
  H         0.6135193442        1.1997941480        9.4229949247
  H         8.5106988496       18.8930991142        3.8927608961
  H         5.8103849241       10.8814702073        7.5880623513
  H         7.1445030526       12.6294760531       11.3238498898
  H         9.9729431097       10.0186942980       10.4033937921
  H         6.9456274238       14.3694225040        7.9787039865
  H         5.0401618940       15.4138658291       11.8231821028
  H         2.3614653159       10.6721195290       10.6997125192
     165
 i =     6900, time =     3450.000, E =     -5831.5113020619
  H         2.4000960583       -0.0528117425        8.6414826505
  O         2.1213166228        0.9735420119        8.4898730330
  H         3.7013718315        3.6623992157       10.8257747763
  H         3.0912620819        2.2303281355       10.7965671633
  O         4.0592790133        2.6919429289       10.7024671638
  H        13.0323640634       11.4693994903        8.2622111466
  O        12.1274003965       11.2600784255        7.8135391961
  H         8.0904141438        8.9339530206       11.4401684432
  O         9.0446576922        8.5165817525       11.5934640634
  H         5.5865485036       16.8616566252        6.3172433938
  H         4.7387109023       15.5167417908        6.1888864752
  O         4.6157979582       16.5388397486        6.2038143601
  H        10.9800911388       -4.1528905766       13.4113761907
  H         9.6035039597       -4.2996759769       14.4153914674
  O        10.2426932992       -4.8787068555       13.8323732843
  O        -1.9479165808        0.9056139675        7.1377404143
  H         8.7591216983        3.4047380735        9.6579382328
  H         9.2880855317        2.8436976497        8.1851526051
  O         8.4279781435        2.8221352691        8.8707350729
  H         7.3752580658       13.2693780869        7.3627898140
  O         7.8383511220       14.2121755872        7.2279379331
  H         3.2434497521       11.6776419259       12.7234673448
  H         5.3737423126       11.2864244065       12.8965987902
  O         3.9415461097       11.3925803796       13.4654610649
  H         6.9452978525        3.6432541182        7.9526343876
  O         6.4264072578        4.0378503661        7.0870230262
  H         9.6404092810       13.7302958677        7.9913579461
  O        10.6351193472       14.0619936510        8.1662561715
  H        14.3166469420       10.7874511068       11.2837504081
  O        14.7169375687       11.5344636518       11.9085085182
  H         9.8601202064        5.7448985456       14.1946694932
  O        10.2539469723        5.0166188869       13.6460017795
  H         6.3800228635        2.5611015274       11.4620315686
  O         7.2197845459        2.1604913989       11.9970031271
  H        10.0659567351       18.6760217957        6.0232225882
  H        11.1168738773       17.4233180776        6.6106727484
  O        10.7502082328       18.3894909906        6.8181987524
  H         5.3809468797        0.9312724044        9.5647257725
  H         6.3208386233       -0.4778801215        9.9794774038
  O         5.5989228712       -0.0658681780        9.2842995232
  H        10.8380859416        2.9264349088       11.2221930051
  O        10.0803490708        2.6163615348       11.8359316816
  H        11.0735999903       11.8109975249       11.2080238871
  H        11.4829743656       13.0676451735       12.3286080566
  O        11.6500672818       12.0485252762       12.0828343836
  H         4.7628967779       11.8005231056        7.6521033128
  O         5.6033685824       11.7716831233        7.0507905442
  H        -2.4820083203       -0.2605485032       11.2464598232
  H        -0.8940353759        0.0957585277       11.0102536055
  O        -1.5416101147       -0.5172735657       11.5988512793
  H         8.3449066402       13.6939695060       11.1420662568
  O         7.4172929880       13.3818056132       10.8447108592
  H        11.5982531891        6.0108606675       18.0629881513
  O        11.0697754729        5.1859920852       18.4011257788
  H        11.4310954820        3.3897860393        8.9135770116
  H        11.5138713355        1.7540567385        8.7413302943
  O        11.7554901266        2.5177344964        9.4141830004
  H        10.0062094130       15.6796218801       11.8306761617
  O        10.4088975335       14.7304833996       11.5553317879
  H         6.2372453418       15.3011448123       12.5843173530
  H         3.7859879569       11.9884464623       14.3344612485
  O         5.2501387528       15.0751340775       12.8343705871
  H         1.0941461516        1.6828904584        7.2557066827
  O         0.6064760229        2.0984366234        6.4301147512
  H         1.3155156236       11.7168365525       11.3166922531
  O         2.3904024920       11.6322348919       11.0377101450
  H         9.6699408931        3.7479672604        1.1234206034
  O         9.5127118715        4.3182914475        1.9614655944
  H        -0.8641330576       -1.8209979942        9.9648393479
  O        -0.2821340969       -1.9278037739        9.1396239879
  H        -0.8877833157        1.9399017482        9.6320693414
  O        -0.2981952190        1.1264799133        9.5199406513
  H         4.0466535453       -1.1305598328        8.9370917005
  O         3.0913056405       -1.5882297755        8.7740147065
  H         3.7372597788       16.8324278457       13.0780140418
  O         2.6852863246       16.9424259748       13.2511629581
  H         7.6065715610       18.9621448918        5.2546076515
  O         8.5670016280       18.6827262027        4.9575472466
  H        10.9454196847       10.9669144967        9.2048083063
  O        10.2309975075       10.9136829390       10.0011310087
  H         9.7533881760        8.3156268250       14.3645821406
  O         9.1560122245        7.5966744242       14.7418377524
  H         1.8266749035       11.7696081358        8.0411976330
  H         3.3645815051       10.7125631571        6.0379741347
  C         1.4180890330       10.8906698303        7.3479058174
  C         2.5491427089       10.0853751960        6.5906706408
  O         0.4509397592        9.9966958121        8.1510500978
  O         3.5438891363        9.4584662367        7.8153776429
  C         1.2093796405        9.1335159626        8.9704829171
  C         2.7250534154        8.8551823939        8.8331331779
  C         0.5921988887        8.3628189291       10.0977096670
  C         3.2733688228        8.1185621094        9.9900083252
  S         1.9371083539        7.4345382222       11.0964450035
  H         0.7870529706       11.3858101743        6.5186563628
  H         2.1297414766        9.1358782792        6.0768746540
  H        10.1530605829       10.2619223491        6.9137500396
  H        11.8897919742        8.9975314804        5.2642458249
  H         7.4039446542        6.6845195765       13.4347702984
  H        15.5453659246        2.9464124104       13.1580515298
  H        14.5302003068        5.3140719335       13.2483911865
  H         5.2004872211        5.2746141440       14.3417193045
  C         9.8155082349        9.2498624717        6.3284741738
  C        11.1640662684        8.3849946532        5.9150951143
  C         4.7460047303        7.6120952395       10.1376903464
  C        12.9865511389        5.6779748643        9.2897691672
  S         6.0268452573        8.1211465930        8.8200987320
  S        14.2606213535        5.7444134940        7.8592182394
  C         5.3135845663        6.6773453107       11.1590260015
  C        13.5367054245        4.9862871759       10.4339172693
  O         8.9412835892        8.3161590732        7.3138838150
  O         4.7078149902        6.5208482681       12.5136825372
  O        12.8220520372        4.9410801810       11.6302393211
  C        15.3983327353        4.6904504413        8.8245924730
  C         7.3545366196        6.8596037902        9.6106176052
  C        13.7530979737        4.5086511909       12.8135947226
  C         5.5626679169        5.3049709023       13.2564657552
  C        14.9223431522        4.4667282331       10.1988934900
  C         6.7423060586        6.2821717855       10.8600386940
  C        14.6997746668        3.1953848253       12.4076174199
  C         7.0846406416        5.5986463435       13.1420521740
  O        11.9441694883        8.0135211128        7.2072183307
  C         9.7059223397        7.6017622450        8.2858824917
  O         7.4727905135        5.3519205179       11.6343181828
  O        15.5535837430        3.6009618161       11.1456219467
  C        11.1151242842        7.3058748117        8.1927631187
  C         8.9074532718        6.8312291965        9.2689286644
  C        11.6024437455        6.2993640083        9.1852642644
  S        10.1317597414        5.6292170772       10.1918080824
  H         9.0811445575        9.3982244710        5.4448770180
  H        10.8191542973        7.3611356969        5.4503628444
  H        14.0415966527        2.2962268142       12.0347526731
  H         7.7892694243        4.8653356390       13.7824983665
  H        12.9956933716        4.2811580199       13.6863312234
  H         5.3584180158        4.2731469391       12.7057793823
  H        16.3332466239        4.2065171312        8.2999270739
  H        -0.4903059519        8.1494276575       10.2029798086
  O         6.4339969145       10.9076113690       12.4249617142
  O         6.0938518054        9.6653520420       11.7520489951
  H        10.3647653277       14.7778197924       10.5072515551
  H        10.1311938401        5.3300936761       12.6713841051
  H        13.9435335739       12.3017162493       11.9617439813
  H         9.4480931621        9.1452089178       12.3265473446
  H        10.8567609092       14.7655291385        7.4741324847
  H        11.6839773412       12.2003387349        7.6798922260
  H         2.4491501761       15.9279896192       13.2035468441
  H         9.1993262423        7.6409062589       15.7640963893
  H         8.0204772132        2.0121698771       11.3372042391
  H         9.9075933192        3.3610270267       12.5203869423
  H        11.1217586211        4.5581517573       17.5758841338
  H        10.1638271225        5.1124128818        1.8501684529
  H         2.7716770943       -2.0461666871        9.6800969402
  H         1.2393589043        1.8709559129        5.6564862063
  H        -1.2015792096        1.4628516789        6.6453210322
  H        -1.4799503158        0.5917119134        8.0642707860
  H         5.6242806273        4.5576317007        7.4928802751
  H         3.0191998858        1.5345742959        8.5261547469
  H        -0.3000036614       -0.9807100427        8.6977801410
  H         0.6792526892        1.4372824276        9.3170226871
  H         8.5973322237       18.7674278417        3.9266109270
  H         5.7214208048       10.7519745979        6.9547304121
  H         7.4314431328       12.3677293748       10.9307509767
  H        10.1516761468        9.9119544452       10.2553617326
  H         7.1488174999       14.8373530331        7.6832632086
  H         5.0977920797       14.7413837262       11.8826429897
  H         2.4485533469       10.6176531187       10.7670987368
     165
 i =     6950, time =     3475.000, E =     -5831.5127363247
  H         2.2106410148       -0.0259785045        8.5552454050
  O         2.2571399064        1.0054403577        8.4225511839
  H         3.3421596853        3.4375895317       11.0208873935
  H         3.2287118650        2.0605385876       10.3912000939
  O         3.9836441221        2.6255269903       10.8320888568
  H        12.9345575102       11.4999888293        8.2563751558
  O        12.0304057164       11.3387753744        7.7483566886
  H         7.9599531140        8.6196910444       11.6460275850
  O         8.9736582440        8.5181599077       11.5886038305
  H         5.5661414967       16.5790723697        6.5826833646
  H         4.4220913758       15.5455328444        6.3538125652
  O         4.5370185740       16.5835813647        6.4230575231
  H        10.7974643037       -4.1850017528       13.1299684245
  H         9.4635538631       -4.1435241329       14.2423163322
  O        10.0877595455       -4.8035800683       13.7518364994
  O        -1.8965174651        0.8673879346        7.1136532448
  H         9.0814576244        2.8698010269        9.7195322502
  H         9.0950788436        3.2885357780        8.1354829021
  O         8.4685309722        2.8161833298        8.8244882420
  H         7.1135255101       13.6675605600        7.3488447911
  O         7.9432110797       14.2497379962        7.1765741208
  H         3.4610072911       11.6196981443       12.6323179367
  H         5.5416853415       11.1777330901       12.7324719309
  O         3.9798340978       11.4767616586       13.5267184056
  H         6.9823721366        4.0589530431        8.0398242492
  O         6.3339739191        4.2003898872        7.1924802733
  H         9.6208994799       14.2282673902        7.7556163644
  O        10.5819721221       13.9680482911        8.1424645620
  H        14.2508258966       10.8638102535       11.4644301009
  O        14.8485514992       11.5625754484       11.8934669294
  H        10.0924051536        5.8617772166       14.1139764086
  O        10.2942509750        5.0837843524       13.5083567454
  H         6.6005030511        2.0585634334       11.1426673181
  O         7.0972506683        2.2377034741       12.0395622925
  H        10.0288010528       18.6681099202        6.0164871836
  H        11.2200857125       17.4586324653        6.3908295203
  O        10.8221459145       18.3512905035        6.6997617804
  H         5.4671736122        1.0134239289        9.6499624224
  H         6.2950411228       -0.4104410513        9.8189948775
  O         5.7075074782        0.1596298213        9.1273759566
  H        10.7395789314        2.7485206489       11.2141600963
  O         9.9711971743        2.6094971550       11.9125957067
  H        11.1876361105       11.4694119860       11.2198821767
  H        11.0777298696       12.8508221802       12.1994477953
  O        11.6282180950       12.0280443322       12.0564772456
  H         5.0362454871       11.8903494371        7.9648593144
  O         5.6869244520       11.8577009364        7.1314657800
  H        -2.4650069959       -0.3785548000       11.9055340695
  H        -1.2519637050        0.3130645803       10.9992197711
  O        -1.4642608284       -0.5054729280       11.6154101768
  H         8.4884067521       13.6337672502       11.0581933730
  O         7.4591423050       13.3526090463       11.0034782064
  H        11.6156248993        5.8007725160       17.7103689648
  O        11.0890177991        5.2275892776       18.3886289498
  H        11.5366568670        3.0666453588        8.4412923114
  H        12.2869436938        1.7486179712        8.9463040642
  O        11.8456065871        2.5973207637        9.3654866869
  H        10.3662250662       15.6666803538       11.5777047729
  O        10.2951557971       14.6316536073       11.4145598430
  H         6.1716504385       15.2024754505       12.6656968590
  H         4.1245033852       12.4226830011       13.8838368532
  O         5.1404125778       14.9536209219       12.7841972034
  H         1.3429571032        1.6537439023        6.6656491094
  O         0.5585214096        2.2706402043        6.3819968386
  H         1.5388219424       11.7551154837       11.2005508063
  O         2.6240307799       11.6823262141       11.0811795793
  H        10.0032385292        3.5294703680        1.2931604598
  O         9.5367094884        4.3533659087        1.7410610511
  H        -0.1486224887       -2.4390011152       10.0091972254
  O        -0.3490116898       -2.1057109080        9.0360457171
  H        -0.7692109811        2.0689661312        9.2867853835
  O        -0.3594869862        1.1821757333        9.6411155861
  H         4.1446781409       -1.1278880087        9.0763814633
  O         3.2073446862       -1.6455941862        8.8436703207
  H         3.2173723401       16.9274131539       12.5282618553
  O         2.5238304944       16.8324992252       13.2750105343
  H         7.9488159724       19.3131664003        5.3968736769
  O         8.6915386987       18.7069365982        4.9719317619
  H        10.7785616452       10.7055847396        9.0462399534
  O        10.2448807752       10.7983320529        9.9508087819
  H         9.8570464245        8.3135992583       14.9287236052
  O         9.3434741693        7.4203195888       14.9555516296
  H         1.8544217786       11.8112299313        7.9740377893
  H         3.3171663144       10.6157974347        6.0689567144
  C         1.4165861863       10.9086077717        7.3316943876
  C         2.5874590092        9.9417778293        6.7032498975
  O         0.4875267019        9.9557947229        8.2229884292
  O         3.4385559099        9.4425753040        7.8516633714
  C         1.1828196896        9.0811854997        9.0290539544
  C         2.6807723624        8.8308917022        8.9164394837
  C         0.5863412517        8.3080726222       10.1466459688
  C         3.2170609885        7.9070727162        9.9013793742
  S         1.8126628155        7.4549433461       11.1483874216
  H         0.6910222429       11.3944648094        6.5864044246
  H         2.1484093274        9.0141791396        6.1481254817
  H         9.9578888926       10.2470026673        6.5953914118
  H        11.8527608781        9.1403162528        5.4843475035
  H         7.4735267204        6.7213390885       13.6150776213
  H        15.3051067849        2.9601869619       13.2885983119
  H        14.1914875645        5.2864490410       13.3825228815
  H         4.9729703559        5.6711146621       14.3019997577
  C         9.7349413999        9.1061294504        6.2606346549
  C        11.1619245553        8.3888824591        6.0254144716
  C         4.7113287468        7.3511659473       10.0029913288
  C        13.0051435182        5.8567822477        9.2735544875
  S         6.0826103437        7.9489010282        8.7618412690
  S        14.2549562763        5.7823266504        7.8075836002
  C         5.4081934688        6.7747834102       11.1500341121
  C        13.5781481319        5.1494033174       10.4128250506
  O         8.8925328937        8.5121320931        7.4044390578
  O         4.8310855299        6.5264194401       12.4124209152
  O        12.7461710076        4.8261240744       11.5697745206
  C        15.4154313234        4.6994475034        8.8114403067
  C         7.4068722870        6.9733139848        9.7074758703
  C        13.5756439248        4.3805408167       12.8354141150
  C         5.4428420121        5.4452460065       13.2852131905
  C        14.9045948578        4.4500370721       10.1769525156
  C         6.7865536095        6.3383911155       10.8763615129
  C        14.6043336742        3.2422580304       12.4164146306
  C         7.0563135494        5.6954250220       13.2547389645
  O        11.9153329621        8.0368373107        7.3503957151
  C         9.5399869477        7.4203736972        8.1897829524
  O         7.5800468279        5.5550428193       11.7278292429
  O        15.5998333970        3.7127652806       11.2866457169
  C        11.0188496563        7.3360828156        8.2170581329
  C         8.8296656603        6.7157864960        9.2622629627
  C        11.6387511459        6.4562269408        9.1745022999
  S        10.1644386040        5.6236536051       10.1443681059
  H         9.1641368627        9.0169545723        5.2684123697
  H        11.0788510323        7.3443990573        5.4895937716
  H        13.9813168658        2.3628985872       11.9706104431
  H         7.6827205276        4.8272914152       13.7872577256
  H        12.8452615779        3.9772644993       13.6671019206
  H         5.1285925806        4.3414022819       12.9594630072
  H        16.4806078174        4.3105985651        8.5063116006
  H        -0.4121045979        8.3869345701       10.5948205778
  O         6.4281787034       10.8744252893       12.3268383836
  O         6.0125882124        9.6053484898       11.6944933856
  H        10.5221878715       14.5147839034       10.3906983380
  H        10.6962710679        5.4968344996       12.6297377335
  H        14.1901354283       12.2458403598       12.2687119665
  H         9.2483582717        9.0949781260       12.4124904499
  H        11.2834000240       14.4893609892        7.5798788361
  H        11.6041073554       12.2896282755        7.5827220872
  H         2.9751933959       16.1114718405       13.8649604273
  H         9.2357793481        7.1520650938       15.9450203585
  H         8.1198443271        2.3370858032       11.8793946827
  H        10.2421534872        3.2709497637       12.6873847889
  H        11.0023789542        4.3259229108       17.8920821314
  H         9.8438554713        5.1934882211        1.2144884894
  H         2.9507813691       -2.2567201085        9.6654075658
  H         0.6117427184        2.4063871237        5.3583300780
  H        -1.0243674444        1.3732711587        6.7871742124
  H        -1.5781316036        0.2702590539        7.8782502491
  H         6.0214535807        5.1903675592        7.2975393192
  H         3.1746128047        1.2026362460        7.8859370689
  H        -0.8179993876       -1.2261725498        9.2857683076
  H         0.6655488010        1.3097268652        9.4287471887
  H         8.7743078846       19.0860558250        4.0065552578
  H         5.7600112661       10.8468217134        6.9160302134
  H         7.3805051791       12.3996055357       10.5627382560
  H         9.5796494536       10.0111545845       10.1311949318
  H         7.7428073315       15.0479236982        7.8313304832
  H         5.3482010687       13.9255045251       12.7514627480
  H         2.7831371120       10.7274071298       10.7387431978
     165
 i =     7000, time =     3500.000, E =     -5831.5012155135
  H         2.6775694961        0.0308583604        8.4942276806
  O         2.4570298475        1.0504882447        8.3433865690
  H         3.4618020276        3.4965526617       10.7673101711
  H         3.4795971284        2.1730102593        9.9776431140
  O         3.8372632153        2.5345014260       10.8718597539
  H        12.9430757448       11.6342983470        7.9027444003
  O        11.9455936186       11.4010583160        7.6535709428
  H         8.0063047213        9.0937148828       11.4420207626
  O         8.9031853771        8.5975190971       11.6431811136
  H         5.1247299270       17.2260568148        7.0493162551
  H         5.0669725456       16.0001869672        6.0233050136
  O         4.4071046094       16.5323037869        6.6504932656
  H        10.7172641572       -4.0921876697       13.2385213087
  H         9.0221720630       -4.2344211905       13.7702228137
  O         9.9556886987       -4.7182353421       13.7268456479
  O        -1.9161388802        0.7766625738        7.0630637696
  H         8.7807960775        2.5242341153        9.6784605053
  H         9.2561795518        2.5730778553        8.1174778182
  O         8.5008817749        2.8164010465        8.7614160158
  H         7.3173243863       13.5730205593        7.1981217880
  O         8.0185951406       14.3714020778        7.1212601237
  H         3.4847409530       11.4340361372       12.8101496092
  H         5.5013625875       11.1718702810       12.8463187389
  O         4.1254307825       11.6391793360       13.5957461797
  H         6.9317002449        4.1342097132        8.0468469865
  O         6.3017819457        4.3989638634        7.2815758708
  H         9.6532881348       13.9056953406        7.7367108947
  O        10.6513447950       13.9114217701        8.1503771555
  H        14.1468099496       10.9415786712       11.9941142428
  O        14.9559032497       11.5939622844       11.8792596082
  H         9.9428419184        5.8103962692       14.1079889310
  O        10.4172707335        5.1557501163       13.4014222692
  H         6.8621378247        2.3444994886       11.0816855053
  O         6.9249164829        2.2740521692       12.0960780886
  H        10.0635773904       18.5144698516        5.9606916495
  H        11.4567862389       17.4649487437        6.3222857959
  O        10.9323104592       18.3189831380        6.6115536303
  H         5.2990734942        1.0029237775        9.6184430351
  H         6.3524857322       -0.2355136267        9.7635023518
  O         5.8302092856        0.3223285776        9.0345943408
  H        10.6485401904        2.8843872056       11.1194868450
  O        10.0139094520        2.5399292641       11.9304089783
  H        11.4293163737       11.2816153540       11.2151245814
  H        11.0798345363       12.8193782018       11.9226211351
  O        11.6012600478       11.9124075845       12.0912551792
  H         4.8539738265       12.0857823406        7.7775917684
  O         5.7496445409       11.9699137821        7.2287682871
  H        -2.3877874505       -0.5128184047       11.9414794656
  H        -1.1472020848        0.4037130712       11.3912039302
  O        -1.3905221002       -0.5566897666       11.6867038765
  H         8.3282257192       14.0012353225       11.1566968879
  O         7.4612790754       13.3645667819       11.1116838208
  H        11.8581809959        5.4805282890       17.6978261039
  O        11.0824837624        5.2628364185       18.3627612910
  H        11.4571693144        3.0985448327        8.5326450950
  H        12.2086134609        1.7705467785        8.9595259382
  O        11.9407177761        2.6858282084        9.3715261105
  H        10.0522027585       15.4140059382       11.6649346045
  O        10.2006317910       14.5113019733       11.1856715791
  H         5.3231123046       15.7446286843       12.8039649534
  H         3.8928845668       12.5726635102       13.9553119514
  O         5.0491560963       14.7297561357       12.7482854623
  H         1.2420569399        1.7551306369        6.3471221980
  O         0.4795480091        2.4753825144        6.3001085437
  H         1.8030829962       11.4372193132       11.5094575675
  O         2.7742231642       11.6667452550       11.1018092293
  H        10.2496154177        3.6497252228        1.5862491589
  O         9.5459462253        4.3946179157        1.5483550350
  H         0.0606059778       -3.1142603881        9.3358315043
  O        -0.4538368423       -2.2545298126        8.9840457566
  H        -0.3888425164        2.1925794100        9.1023185909
  O        -0.4438859033        1.3035713885        9.7275240169
  H         4.3304125855       -1.0730365261        9.1896273235
  O         3.4759769749       -1.6821954621        8.8990282914
  H         2.8582140636       16.6399331235       12.4437495170
  O         2.3818061293       16.6741416660       13.3687078126
  H         7.8827049318       19.0099109762        5.4279592431
  O         8.7751473782       18.7698862307        4.9394426797
  H        10.8539264065       10.5036689215        9.1183952633
  O        10.1631083627       10.6777828109        9.8951458833
  H         9.8898187521        8.2338842195       14.9022883233
  O         9.5306401357        7.2470417546       15.2294372126
  H         1.7940060518       11.7373727584        7.8704608230
  H         3.1214819909       10.6157943628        6.0629785890
  C         1.3366438037       10.7888865326        7.2982032299
  C         2.5525929928        9.8751219278        6.7556632850
  O         0.3922800820        9.9881528280        8.2101329140
  O         3.4915976221        9.3718829733        7.9322357152
  C         1.1641612066        9.0865376450        9.0875576236
  C         2.6991232871        8.7187099347        8.9697253094
  C         0.5470264590        8.4290556266       10.2496526817
  C         3.2614245984        7.7787608937        9.8821334449
  S         1.8405249975        7.3829432485       11.2017926452
  H         0.7162710295       11.2792232197        6.4696681176
  H         2.1400231162        8.9243263954        6.2248344079
  H         9.7998285081       10.2564569629        6.4971595949
  H        11.8853654758        9.1206929662        5.4795053713
  H         7.4444737157        6.6761215072       13.8517864471
  H        15.2664486099        2.9337319484       13.1901563712
  H        13.9217061214        5.3290993346       13.2679144521
  H         5.0389898813        5.7709812990       14.3497593539
  C         9.7048974238        9.0914189350        6.2314179663
  C        11.1828531249        8.3791961343        6.0273711998
  C         4.7559142927        7.3883072721       10.0149873005
  C        13.0000283217        6.0260887601        9.3348960260
  S         6.1061813218        7.7376648303        8.6454308440
  S        14.2571124640        5.7844423802        7.8491571755
  C         5.3808297631        6.7319028024       11.1023952447
  C        13.4786315659        5.1043492816       10.3803594422
  O         8.7724994636        8.5572477651        7.4499836428
  O         4.6031329662        6.5347465003       12.3221799368
  O        12.6575683047        4.8169270397       11.5542596880
  C        15.3777234799        4.7654907188        8.9076546977
  C         7.5028271428        6.8437376270        9.6285524805
  C        13.4618552547        4.3007457522       12.7775843928
  C         5.4499173773        5.5503808610       13.3089254498
  C        14.8811977314        4.5159473290       10.2587736893
  C         6.8916207229        6.4220286509       10.9465199528
  C        14.5958105075        3.2435472864       12.3124057887
  C         7.0518758462        5.7090890136       13.3292843350
  O        11.9005563396        8.1892851308        7.3849807447
  C         9.5098104639        7.5074761425        8.1506064173
  O         7.7113588791        5.6664260279       11.9690087557
  O        15.6360234416        3.9023815670       11.3001701204
  C        11.0081846537        7.3406848599        8.1979769497
  C         8.8369360554        6.6443565372        9.0860466264
  C        11.5130281388        6.3164107783        9.1272046706
  S        10.1176511995        5.6781906522       10.1263708663
  H         9.1254618494        8.8148233650        5.2970062044
  H        11.1395102666        7.3228302540        5.4991250710
  H        14.0050605604        2.4128267919       11.7700857403
  H         7.4901340547        4.7654531413       13.9438971728
  H        12.7556722947        3.8591500856       13.6093714713
  H         5.0450105079        4.4995297092       12.9777314484
  H        16.3644000554        4.3186763440        8.4307658551
  H        -0.5198177709        8.3355005162       10.4830198509
  O         6.4222805543       10.7565500895       12.2468636605
  O         5.9392146049        9.5737061225       11.6338183270
  H        10.5262997854       14.7723237311       10.2135002336
  H        10.9434552797        5.7802695861       12.7903018549
  H        14.5361657856       12.5207408827       11.8911772354
  H         9.2811466535        9.2049254438       12.4187129728
  H        11.0596053045       14.7327046546        7.5576043051
  H        11.4732905423       12.3393774236        7.8688123413
  H         3.0681258078       16.9541967526       14.0981128929
  H         9.5312703591        7.2916928474       16.2752804375
  H         7.8264501658        2.7589922247       12.2885962060
  H         9.9662670264        3.3968601529       12.5569634718
  H        10.8817830330        4.2550599065       18.1693227355
  H         9.6135913838        4.8627192539        0.6242981815
  H         3.0004548393       -2.0431433741        9.7736126749
  H         0.3652576928        2.7057928776        5.2846339081
  H        -1.3264354736        1.5166452107        6.6668626041
  H        -1.2488843738        0.0873838831        7.3954321149
  H         6.2621124946        5.4452065086        7.3291303274
  H         3.1844840254        1.3983643010        7.6732085016
  H        -0.8449139201       -1.8858460990        9.9075735353
  H         0.5541826287        0.9786103041        9.7442821221
  H         8.8363598480       19.5847703275        4.2598307379
  H         6.2164439623       11.0710758883        7.5537181023
  H         7.7744519357       12.4695834383       10.6666099138
  H        10.0155377742        9.7640403046       10.4301611241
  H         7.4576843859       15.0282273438        7.7161557170
  H         6.0336273600       14.3113081529       12.9353989453
  H         3.1384781932       10.7952580650       10.6241852728
     165
 i =     7050, time =     3525.000, E =     -5831.5157638051
  H         2.5749912070        0.1293898879        8.8702655778
  O         2.5074064105        1.0712949690        8.3893616834
  H         3.4796450837        3.3947653386       10.9863864924
  H         2.9356770319        2.1633059157       10.0920897854
  O         3.6963465666        2.4076827057       10.7639108753
  H        12.8193195110       11.5645746929        7.8928872519
  O        11.8611688610       11.4113687236        7.5395604957
  H         7.9228071546        9.1021814643       11.4634309351
  O         8.8825677355        8.6811210382       11.6620132104
  H         4.5824934034       17.6823422635        6.7025342790
  H         5.4422049540       16.3990116974        6.4065240973
  O         4.4967947182       16.6587169450        6.7055753789
  H        10.5401828110       -4.0306412662       13.3301246664
  H         8.8960610801       -4.1556847379       13.9205892558
  O         9.7725629046       -4.6503416039       13.7755701396
  O        -1.9671215676        0.6796077115        6.9900850840
  H         8.8000502274        2.7203797792        9.6767401358
  H         9.3708459414        2.6582757249        8.1254698131
  O         8.4976008828        2.7421588842        8.6842246336
  H         7.3469790659       13.6556188970        6.9409979858
  O         8.0335835707       14.4694348737        7.0617074419
  H         3.5536477438       11.7909497202       12.9717080747
  H         5.5698207034       11.0299405125       12.9036461118
  O         4.3118966482       11.8004762877       13.6890296711
  H         7.1727414901        4.2197917163        7.8370156000
  O         6.3257017930        4.4995736310        7.3192952526
  H         9.7019122933       13.9700618186        7.7544453226
  O        10.7058350078       13.9824106720        8.1927318323
  H        14.3831438487       11.2871503915       12.5799095529
  O        15.0377732818       11.6516206996       11.8710271389
  H        10.2159872310        5.7893731347       14.2774018570
  O        10.5526203709        5.1823848749       13.3920583750
  H         6.5290528793        2.9972135257       11.3056493210
  O         6.7099370869        2.3298883614       12.1469985544
  H        10.3410697374       18.6940938512        5.9630998459
  H        11.4652295675       17.3930199501        6.1196587104
  O        11.0727470783       18.2310092872        6.5922409063
  H         5.4768294396        1.2259404805        9.4664855882
  H         6.4820530863       -0.0524695280        9.8862541964
  O         5.9692412814        0.3770995593        9.0905372627
  H        10.8140962382        2.4783623893       11.0636699434
  O        10.1144973561        2.5235739217       11.8892216083
  H        10.9919451810       11.3535362169       11.2471583351
  H        11.4244334634       12.8401275803       12.1421768392
  O        11.5808142543       11.7809855920       12.0834424099
  H         4.9509022059       12.5400315741        7.5941437619
  O         5.8502335284       12.0504848957        7.3432741812
  H        -2.3118799407       -0.8171377522       11.5647989023
  H        -1.0746012134        0.0125629567       11.0334766461
  O        -1.3117778208       -0.6763011205       11.7946661226
  H         8.4109642462       13.8722074033       11.2490616590
  O         7.4573746637       13.4342980327       11.1611992528
  H        12.0641936591        5.3058159191       18.1423410366
  O        11.0479724368        5.2713328405       18.3320832205
  H        11.5905238392        3.3142692962        8.6427562558
  H        12.3654867232        1.9532537010        8.8498966272
  O        11.9673753806        2.7434789523        9.4097362593
  H        10.1719029304       15.4729066949       11.3075996773
  O        10.1367783913       14.4567264919       10.9980947653
  H         4.2980877622       15.2993612209       12.8195105650
  H         4.8292440296       12.7415385953       13.7055813379
  O         5.0350564016       14.5386726377       12.7392786345
  H         1.0607302436        2.0578252380        6.6678311096
  O         0.3550235057        2.7038886610        6.2129963512
  H         1.8008120803       11.4125673955       11.1677999869
  O         2.8276798950       11.5296293838       11.1321013141
  H        10.3493503223        3.9682438213        1.8194550907
  O         9.5426835578        4.4340966394        1.3685695568
  H        -0.5338716602       -3.4041453071        9.0502298668
  O        -0.5729107764       -2.3654801007        8.9452308153
  H        -0.3156365766        2.3559973974        9.4393420034
  O        -0.4224530682        1.3837240119        9.7464809101
  H         4.5339652973       -0.9232504170        9.0550712378
  O         3.7962433486       -1.6637775617        8.9304239643
  H         2.3671188395       16.7594169849       12.4718284899
  O         2.2368872340       16.5460351263       13.5056887049
  H         7.9216521816       19.0092137268        5.4850507846
  O         8.7808337868       18.8631449236        4.8905051592
  H        10.8537220899       10.5873495306        9.0923121794
  O        10.1224111938       10.5178160983        9.8676091638
  H         9.6158536995        8.0911314535       15.0606650527
  O         9.6926145113        7.1450284618       15.5155833010
  H         1.6349341349       11.7154574375        7.7788800880
  H         3.2478704642       10.4088676297        5.9235674041
  C         1.3802224629       10.6750872416        7.2770156066
  C         2.6262930603        9.8082877641        6.6976760099
  O         0.4122403709        9.8609951263        8.2854661587
  O         3.4583958295        9.3351751294        7.9224885169
  C         1.2208139333        9.0599223842        9.2027262698
  C         2.6482861208        8.7016467144        8.9299806881
  C         0.7311962670        8.4023368777       10.3986704326
  C         3.2776293157        7.8640486549        9.9179110348
  S         1.9445720460        7.3212633059       11.1795206319
  H         0.6793336681       10.9497637649        6.4090367625
  H         2.0584532999        8.8993017912        6.2203315165
  H         9.7512512380       10.3174825002        6.6283660122
  H        11.8592467410        9.1013043780        5.3796473765
  H         7.1808543652        6.9064916952       13.8582176868
  H        15.2666675777        2.9186341199       13.1176902202
  H        13.7491581529        5.2781269742       13.3092771786
  H         4.7700710030        5.6459129610       14.3268112113
  C         9.6715869237        9.2163742959        6.1722299873
  C        11.0853771158        8.4801687436        5.9815051980
  C         4.7460832345        7.4111522225       10.0071836562
  C        12.9004500997        5.7634213070        9.2528561429
  S         6.0450012356        7.5540924648        8.5448668693
  S        14.2097533909        5.8400788197        7.9402097681
  C         5.4016216627        6.6990822347       11.1063989227
  C        13.4006551130        5.1488887233       10.4655474220
  O         8.9295902920        8.4560509800        7.3040982854
  O         4.6596884765        6.4125022261       12.3240976380
  O        12.5796442823        4.8559037264       11.5760697953
  C        15.3596075025        4.8338052449        8.9362016590
  C         7.3613504284        6.6394099336        9.6357605836
  C        13.4722383629        4.2726765346       12.7574341463
  C         5.3534651306        5.5415743014       13.3514143325
  C        14.8319913953        4.7066865259       10.3100056770
  C         6.8213820520        6.3777033197       11.0043707336
  C        14.6188397775        3.2461109095       12.2242036626
  C         6.9101426868        5.8533042777       13.4680826433
  O        11.8546613630        8.3105707400        7.3435407968
  C         9.5347999392        7.5657535340        8.1999689454
  O         7.6881365657        5.8106633968       12.0038689994
  O        15.5524937900        4.0708537433       11.3196168346
  C        11.0336312887        7.3980771294        8.1400808610
  C         8.7693899863        6.6885704625        9.2030762730
  C        11.5237553558        6.3539697126        9.0175393530
  S        10.0520871028        5.6808417078       10.1147014394
  H         8.9743739921        9.0663529609        5.2904626881
  H        10.9727487259        7.3970650842        5.5339490444
  H        14.0751057733        2.3767405599       11.6864316869
  H         7.4838581562        4.9770613823       14.0445166569
  H        12.6611677658        3.7588270521       13.4375817452
  H         5.1351974523        4.4421369328       12.9821023249
  H        16.4324412050        4.7127858611        8.4588037527
  H        -0.3088256030        8.4961539542       10.7177419740
  O         6.4308928346       10.7016544046       12.2565635966
  O         5.8417310327        9.5860077680       11.5559837667
  H        10.3571769868       14.4971560268        9.9545934788
  H        10.6008445992        5.9096069067       12.6239334431
  H        15.0459818025       12.7163758621       12.0880115100
  H         9.2321070515        9.3589345199       12.4022809195
  H        11.0911602328       14.6271900142        7.4983409919
  H        11.4831405325       12.4017775173        7.7112293992
  H         2.8790460592       17.1377320089       14.0563314305
  H        10.2522964508        7.3430841971       16.3915786755
  H         7.7733688897        2.3216786645       12.1135818693
  H        10.2817747313        3.4525013902       12.3914928880
  H        10.7444595527        4.3261056249       18.0419128853
  H         9.8897431740        4.8629880732        0.4990905955
  H         3.6358502535       -2.2137530083        9.8410651379
  H         0.7421047959        2.8156398733        5.2638244884
  H        -1.2360117802        1.3906210344        6.7928482383
  H        -1.4374426002       -0.1520094952        7.4345630664
  H         6.0437469239        5.3935995991        7.7209795279
  H         3.2470674175        1.1184928052        7.6658045769
  H        -1.1148022174       -2.1566362426        9.8363711562
  H         0.3213277049        0.8904951522        9.2019671666
  H         8.5508676369       19.5345019746        4.1499785786
  H         6.2203225299       11.6522685083        8.1934583362
  H         7.5912605866       12.4286064682       11.1058275466
  H         9.8531913353        9.5120703563       10.0212015857
  H         7.3579364340       15.0269854297        7.6375411073
  H         5.7142797704       14.8995321366       12.0925933040
  H         3.2787797001       10.6983640935       10.6989208682
     165
 i =     7100, time =     3550.000, E =     -5831.4860322921
  H         2.4925698531        0.0164527029        8.7737460227
  O         2.3884613996        1.0347898632        8.5285732070
  H         3.2763506587        3.3058949839       10.8360732138
  H         3.0293655370        1.9743474566        9.7723642056
  O         3.5374557042        2.2991117842       10.6811593587
  H        12.7125291215       11.5663866042        7.7857763825
  O        11.7521573267       11.3698533208        7.4193944309
  H         7.8445823817        8.6038378240       11.4538257733
  O         8.8627277139        8.6720530820       11.6346778640
  H         5.1194703666       17.8744292509        6.6636050091
  H         5.4541601664       16.3284799520        7.0500502382
  O         4.7136511047       16.9277640689        6.6221831824
  H        10.4147742740       -4.2498769630       13.3761034072
  H         9.1199918402       -3.7688913973       14.3782353795
  O         9.5642269546       -4.5936929373       13.9072963877
  O        -2.0237538975        0.5939982729        6.9388540721
  H         8.8493617221        3.1166743011        9.5387842752
  H         9.1804292011        2.9696350207        7.8478578613
  O         8.5175779364        2.6490855200        8.6116503175
  H         7.3339112153       13.7534666778        7.1004596598
  O         8.0193711817       14.5387342736        6.9916131915
  H         3.7961181698       11.6917149976       13.1092740160
  H         5.4394114732       11.2211209911       12.9579342193
  O         4.6104874268       11.9775128508       13.7187872394
  H         6.8177658655        3.8482237324        8.0515012702
  O         6.3859289239        4.4120562970        7.2629074447
  H         9.7249096681       14.3824098094        7.7302092613
  O        10.6730679052       14.1267411426        8.1635424245
  H        14.6742483046       11.2104119187       12.6677924527
  O        15.1251552490       11.7308473591       11.8787825645
  H        10.4098529891        5.7352704330       14.4191051990
  O        10.6417400934        5.2292016547       13.4794234777
  H         6.4929614382        3.2409504242       11.5983319715
  O         6.5214512008        2.3676837016       12.1499820896
  H        10.5233041353       18.5558967844        5.9152506145
  H        11.3459137701       17.1872542771        6.3270278381
  O        11.1772215458       18.1667058261        6.5877533706
  H         6.0083875722        1.3801050839        9.4670252716
  H         6.7370573294       -0.0463656096        9.9331925347
  O         6.0806270653        0.3919049362        9.2283276366
  H        10.8562920906        2.9110074501       11.0234414316
  O        10.2280372070        2.5199721950       11.7557821335
  H        11.1712634407       11.1078296766       11.1758397058
  H        10.9110085702       12.4746307902       12.0956558145
  O        11.5169614488       11.6569162610       12.0689333120
  H         5.1827357454       12.6722393804        7.7072620876
  O         6.0126257746       12.1217591559        7.4310795565
  H        -2.1449734554       -1.0376189884       11.3391823003
  H        -0.9093779672        0.0350869761       11.1957108046
  O        -1.2381881125       -0.7418264851       11.8219928285
  H         8.3894383123       13.3017130292       10.9899721539
  O         7.4377511413       13.5491791897       11.1896176799
  H        11.8697121211        4.9299282824       18.7509730669
  O        11.0086442435        5.2914887506       18.3073134724
  H        11.6598280766        3.1929094718        8.5245772804
  H        12.4934234255        1.8974206049        9.0835321675
  O        11.9696628017        2.7365723204        9.4317403648
  H        10.4127428305       15.4165479323       11.1751013861
  O        10.1697039255       14.4332669373       10.8744951298
  H         3.9437589478       14.6301225269       12.9259328363
  H         4.8879885770       13.0232662602       13.4831377426
  O         4.9303918752       14.3971289216       12.7003765340
  H         1.0076061562        2.7527644880        6.8931962569
  O         0.2700914917        2.8792355869        6.1970754083
  H         1.9731588568       11.4801114844       11.5432590190
  O         2.9105128800       11.3532651332       11.1300079100
  H        10.2487054369        4.1418552365        1.9090041926
  O         9.5709184967        4.4832179479        1.2032333977
  H        -0.0285032400       -3.1368638403        9.2385893621
  O        -0.7556880651       -2.4828060928        8.9165728982
  H        -0.6035632737        2.3164010097        9.6499009496
  O        -0.3068862960        1.3429840839        9.6448804429
  H         4.8194232039       -0.9652702922        9.3325068709
  O         4.0608001691       -1.5616963186        8.9850432972
  H         2.3936278711       16.7301446290       12.6396030750
  O         2.1296064975       16.4347736803       13.5995092467
  H         7.9651031692       19.4786966750        5.3372630508
  O         8.7397424809       18.9924016333        4.8609067127
  H        10.6511303323       10.2474170648        8.9211259526
  O        10.1353774626       10.4686340033        9.8105459527
  H         9.9618128200        8.0164651288       15.4222461143
  O         9.8314413063        7.0800690089       15.7754932999
  H         1.8328793249       11.5369496603        7.7672886191
  H         3.2211462067       10.4817080168        6.1298333746
  C         1.3215061255       10.5817297735        7.2674253681
  C         2.5551794495        9.6999895230        6.6874041280
  O         0.5251171672        9.7893315158        8.2890204666
  O         3.4996550372        9.2777538289        7.8264528294
  C         1.3009744184        8.9770965353        9.2051960984
  C         2.7741599553        8.7616303110        8.9758444152
  C         0.7691151226        8.3732288475       10.4503308518
  C         3.3440056051        7.8409503947        9.9423995435
  S         2.1336475670        7.2879059222       11.2084537335
  H         0.5528694000       11.0467209902        6.5394149828
  H         2.2385308259        8.8167147687        5.9537653902
  H         9.9756915845       10.2067037408        6.9513637852
  H        11.7965081458        9.3520599698        5.3590393888
  H         6.7315104711        7.1849724816       13.7199440160
  H        15.0370829205        2.9022234245       13.2767323095
  H        13.7790070101        5.1653380117       13.5153797807
  H         4.7701742873        5.5176177112       14.3327499081
  C         9.7254898682        9.2860670702        6.2350637909
  C        11.0726589427        8.5817493793        5.8719199485
  C         4.7541855930        7.2484188970        9.9547677101
  C        12.8011078450        5.7091676873        9.2091906773
  S         5.9158887633        7.4309643999        8.5621362751
  S        14.1269621533        5.9290765392        7.8911955240
  C         5.3958647973        6.6389608576       11.1312578538
  C        13.3651185957        5.1085032859       10.4544940997
  O         8.7011904160        8.3832285087        7.1938445431
  O         4.5771225579        6.3850553814       12.3718036421
  O        12.6206459632        4.8818239200       11.6345435673
  C        15.3898523320        5.1022625210        9.0184768617
  C         7.3617950663        6.7792287176        9.5795651139
  C        13.4275799223        4.2615847726       12.8615833806
  C         5.3950639598        5.4052760934       13.3710409864
  C        14.8234533641        4.7175814902       10.3334505178
  C         6.7362831406        6.2435999967       10.9307847361
  C        14.5257032623        3.3225437173       12.3228665397
  C         6.8633147072        6.0634021780       13.4741437191
  O        11.7796031966        8.2455385105        7.2824519417
  C         9.4960566966        7.5956683507        8.0776779329
  O         7.4971063023        5.8706738953       12.0750745179
  O        15.6230111948        4.1263053915       11.4420981137
  C        10.9810075310        7.4820992616        8.1435908220
  C         8.8487982265        6.8547475348        9.2512205650
  C        11.4312511975        6.3835909371        9.0854921633
  S        10.0597225333        5.6638471608       10.0733718160
  H         9.0430285654        9.4712750418        5.3432122204
  H        11.0256150359        7.5750131719        5.2728324407
  H        14.1006936258        2.4724031289       11.6643691341
  H         7.6754842582        5.4922831697       14.1234490806
  H        12.5039872543        3.8057273112       13.3887816952
  H         5.2640796130        4.2766036207       13.0368755859
  H        16.4668130979        4.8232660844        8.6081966874
  H        -0.1546705627        8.5758581198       11.0053023772
  O         6.3914428731       10.6452040127       12.3581099312
  O         5.7640758653        9.6608888428       11.4470801833
  H        10.3364804307       14.4227248206        9.8219951544
  H         9.9581300646        5.7793762928       12.8654703743
  H        14.6294019190       12.7248040639       11.9448568478
  H         8.8608518656        9.3791743280       12.4435847993
  H        11.2182756424       14.9871292977        7.9895613366
  H        11.3387310470       12.3335655031        7.4990878763
  H         2.6866965126       16.9497056209       14.3015793520
  H        10.5772695837        7.0004797653       16.4572151682
  H         7.5354295970        2.1572886932       11.8853982754
  H        10.2205450612        3.1085784086       12.6434192920
  H        10.7070947628        4.5505371484       17.6557344678
  H        10.0278166308        5.1995948858        0.5964088749
  H         3.7821113401       -2.3091830111        9.6539238866
  H         0.7753637664        2.5025848849        5.3536315733
  H        -1.1973370137        1.0929545389        6.4477614359
  H        -1.6093554063       -0.2701852195        7.2867824118
  H         5.9161169310        5.2491180873        7.6591396695
  H         3.1318599440        1.1576295177        7.8371663197
  H        -1.0116063391       -2.0911989934        9.8065723960
  H         0.2177016357        1.3129085340        8.7648714256
  H         8.4431946177       19.1216897416        3.8653363934
  H         6.5344795004       11.8421167485        8.2954655964
  H         6.9208001261       12.6625343354       11.4171432251
  H         9.7171351434        9.6200265320       10.3030136882
  H         7.7904801051       14.9757763159        7.9221819451
  H         5.3852176929       15.2815197854       12.3325514241
  H         3.3242564779       10.4634739727       11.3791516127
     165
 i =     7150, time =     3575.000, E =     -5831.4915574403
  H         2.9005370637        0.0907623605        8.4436444356
  O         2.2852089417        0.9241235716        8.4900159594
  H         2.6817221413        3.0306206384       10.7067874255
  H         3.1475027249        1.5392109662       10.0162287327
  O         3.4226860004        2.3062588225       10.7361030667
  H        12.3241759152       11.4088166660        8.1249489957
  O        11.7013598033       11.3773536412        7.2774788985
  H         7.9788459938        8.8674206236       11.0720610926
  O         8.7991276033        8.6568944809       11.6712981989
  H         5.5456107233       17.9460725969        6.9090074477
  H         5.2029200860       16.2751029544        7.0949985708
  O         4.9133192924       17.1395695627        6.5825164862
  H        10.1662626531       -4.1376998936       13.4336324292
  H         9.0463721029       -3.7521124090       14.5895776272
  O         9.4202579728       -4.5713976894       14.0833996374
  O        -2.0567533601        0.5170637315        6.8728937368
  H         9.2537177892        2.6681795683        9.2593973771
  H         9.0319911649        2.7218170920        7.6486335171
  O         8.4998989621        2.6035304186        8.5568408737
  H         7.4548900625       13.7612790075        7.0983019203
  O         8.0433486677       14.5994240605        6.9861831392
  H         3.8744241100       12.0893189470       13.3757130304
  H         5.7340777340       11.0677319947       12.9496066296
  O         4.8343499329       12.0366114581       13.7930637825
  H         7.3062667362        3.9509378250        7.7847182442
  O         6.4795427047        4.2095318047        7.1409672269
  H         9.6170414403       14.3595190455        7.5926721040
  O        10.5949789902       14.3196350400        8.0701174411
  H        14.7120428779       11.0373447685       12.3913319491
  O        15.2373082515       11.7812037142       11.8975338900
  H        10.2844274348        5.8947989109       14.4389412000
  O        10.5888192779        5.2978765424       13.6696860031
  H         6.5079974633        2.9792053535       11.2945219210
  O         6.4186504554        2.3471163452       12.1009425275
  H        10.4483169767       18.3830791046        5.9400381662
  H        11.3133413646       17.0842698606        6.4022864185
  O        11.2129231294       18.1086209058        6.5661527400
  H         5.9798284131        1.0941659663       10.2050367885
  H         6.8086359230       -0.3187997118        9.9184178737
  O         6.2584535846        0.4366911595        9.4316535833
  H        11.0090169641        2.8313030159       10.9951935529
  O        10.2727419982        2.5142206382       11.6480671837
  H        11.3486279690       10.9259786072       11.1701363942
  H        11.0748597462       12.4461559791       11.6049175658
  O        11.4066085892       11.5701438064       12.0647300210
  H         5.5247841237       12.5040319584        8.1044109842
  O         6.2852555499       12.2020288272        7.4837761337
  H        -2.2019517836       -0.5040068024       11.9498814260
  H        -0.8550293394       -0.0764668994       11.1001480158
  O        -1.2208418950       -0.7948128648       11.7692137501
  H         8.3886686843       13.4571074323       11.0353912161
  O         7.3498526134       13.6853125393       11.2062196345
  H        11.5969918832        4.6997977373       18.8384401499
  O        10.9963372958        5.3313309797       18.2716588281
  H        11.7178914724        3.0107419243        8.4125844148
  H        12.0193885029        1.6255435738        9.3709041271
  O        11.9920060900        2.6643720360        9.3823446605
  H         9.8266794126       15.1843051260       11.1791625743
  O        10.3213394274       14.3645922006       10.8638635944
  H         3.7974607511       14.9933114921       12.7590372771
  H         5.1334320085       13.0357442793       13.5073502313
  O         4.6980717899       14.4813328421       12.5945499383
  H         0.8500701504        3.3373278721        6.9413323282
  O         0.1975199363        2.9712564070        6.1944887556
  H         2.0171210080       11.2173241186       11.3781910298
  O         3.0334389400       11.2068453019       11.1996955077
  H        10.4324191396        4.5192517738        1.7008709922
  O         9.6012647975        4.5227251594        1.0837279953
  H        -0.2282642628       -3.2016865856        9.3592737695
  O        -0.9147487472       -2.5649814001        8.8827845901
  H        -0.4824833154        2.2994036850        9.2332615312
  O        -0.2452092797        1.2851906665        9.5247569924
  H         4.6499742082       -0.6399384247        9.4853451988
  O         4.1667366426       -1.4658323031        9.0985800884
  H         2.5876356208       16.7137959749       12.8087125913
  O         2.0891090456       16.3158265758       13.6144118758
  H         7.8386007739       19.4881408644        5.3119365304
  O         8.7233869510       19.1568531675        4.8449499915
  H        10.8738757565        9.8370290335        9.3610557408
  O        10.1552563538       10.4618929872        9.7506129110
  H        10.3344510257        7.9657101685       15.7401419771
  O        10.0025500756        6.9961405656       16.0173899744
  H         1.7517171066       11.5521969721        7.8438192901
  H         3.2441060234       10.1343142487        5.8879851287
  C         1.3823956239       10.5739391361        7.3100044716
  C         2.5187033803        9.6623897809        6.6640368514
  O         0.4688641497        9.7057076949        8.3626752541
  O         3.5676126236        9.1790245251        7.7655774939
  C         1.3821419779        9.0063129309        9.2006825143
  C         2.8140761023        8.6735515653        8.8528905021
  C         0.9213042874        8.3005730411       10.4011165327
  C         3.3486218023        7.7862781170        9.8974348284
  S         2.1875417269        7.3516230643       11.3113496806
  H         0.5869944461       10.8880011853        6.5064778268
  H         2.0267670662        8.6816653083        6.1925920819
  H         9.7098331902       10.2874363119        7.1418738481
  H        11.6687015623        9.4377872195        5.3955742496
  H         6.7367672331        7.3642514835       13.2876797546
  H        15.2551678220        2.9952665419       13.3045125460
  H        13.7658144253        5.2728684218       13.4752801926
  H         4.7848134657        5.6319561802       14.3328589535
  C         9.5686122336        9.3459102124        6.3979278405
  C        11.0377392432        8.6608240348        5.9941087998
  C         4.7158701788        7.1205450583        9.9665762372
  C        12.8629090755        5.9487001340        9.3070621625
  S         5.8953640330        7.4042255572        8.5597751443
  S        14.0915345373        5.9754693449        7.9102791924
  C         5.3040546714        6.3713023381       11.1147547523
  C        13.3867614732        5.0994428880       10.4032520061
  O         8.6310354153        8.3050330128        7.0483329429
  O         4.5226735683        6.2756142162       12.3614052493
  O        12.5882460238        4.9390941255       11.6270228191
  C        15.4120243676        5.2684189318        9.0270162698
  C         7.2933704035        6.7959883507        9.7161443105
  C        13.3715943020        4.3478644909       12.8999421215
  C         5.4033595020        5.5287057659       13.3536754199
  C        14.8394589477        4.7753090196       10.3300514039
  C         6.7569112493        6.3137169962       11.0511589096
  C        14.5793305825        3.3931393100       12.4309128250
  C         6.8342389343        6.2297248196       13.3982955223
  O        11.8403566426        8.0604808098        7.1737687425
  C         9.3478355590        7.6120134117        8.0932364032
  O         7.6653242339        5.7440156941       12.0794005783
  O        15.5040701302        4.1654062646       11.4629955449
  C        10.8903190935        7.3699649374        8.0459393679
  C         8.6814687367        6.7568015969        9.1579658941
  C        11.4154219366        6.4412862229        9.0686734487
  S         9.9965426243        5.7398598373       10.0464745356
  H         9.0083628286        9.5252390280        5.3983611974
  H        10.8133168584        7.7540793725        5.2735195695
  H        14.2287430386        2.4840588341       11.7936090624
  H         7.4433296813        5.8242048037       14.3158933655
  H        12.4626391097        3.9056974601       13.4782304962
  H         5.5174552724        4.3467255212       13.1336734562
  H        16.5779439001        5.3794529713        8.8642133024
  H        -0.1062866015        8.0593776724       10.6920569884
  O         6.4526755547       10.4909349407       12.3873383463
  O         5.6593627965        9.8008028394       11.4025961187
  H        10.4183024707       14.4803339096        9.7981205264
  H        10.0053825279        5.6547406886       12.9220033481
  H        14.6366124262       12.6523106062       12.0499867466
  H         8.6504533975        9.3207757123       12.5023024267
  H        11.3334716412       14.9588789983        7.5618776461
  H        11.4059355668       12.3781012252        7.2822679226
  H         2.5949062901       16.5001489144       14.4886468018
  H        10.3933299880        6.9174585498       16.9814822075
  H         7.4224514682        2.3620729899       12.2735278941
  H        10.1650973958        3.1346373031       12.4375125388
  H        10.2646891911        4.7278415873       17.8340042782
  H         9.7655328719        5.2442707785        0.3518736942
  H         3.7721885872       -2.0890602900        9.7869632496
  H         0.8741509727        2.5073148584        5.5718685604
  H        -1.3581040644        1.2864244422        6.9635705808
  H        -1.4359455896       -0.3131510253        6.7269729487
  H         5.9431070653        4.9883766463        7.6159256846
  H         2.8304220360        1.5268194652        7.8330664539
  H        -1.2067123496       -1.9247138076        9.6775895076
  H         0.7417379865        1.1610639366        9.2379894621
  H         8.3364653136       18.8072457667        3.9404264383
  H         6.8508864798       11.4523609379        7.9260473165
  H         6.8852284569       12.7742302535       11.3191262672
  H         9.6425739286        9.8900408236       10.4781642906
  H         7.4579264437       15.3348511724        7.4369814435
  H         5.5658085391       15.0267799504       12.9021290311
  H         3.4447237906       10.2539721330       11.3607155429
     165
 i =     7200, time =     3600.000, E =     -5831.5055609652
  H         2.9281067682       -0.0932942377        8.3017272572
  O         2.3471763712        0.7635729406        8.2970791962
  H         2.3479571172        2.8099392708       10.8180228336
  H         3.3475103797        1.5445230059       10.3297584291
  O         3.2915901993        2.3898934236       10.9420795382
  H        12.6222674420       11.7409148646        7.6206781407
  O        11.7172347374       11.4512296858        7.1463732634
  H         7.6969079749        8.8752596360       11.4866254999
  O         8.7175495250        8.7398558087       11.7212861894
  H         5.5944839637       17.9207415173        6.8736899559
  H         5.2125523184       16.2315365505        6.9751295936
  O         4.8930426460       17.1271002844        6.5813113732
  H         9.9026459402       -3.8377673249       13.6275915736
  H         8.6821000648       -3.9917603221       14.7584756885
  O         9.3465265038       -4.5682089211       14.2147158438
  O        -2.0468310486        0.5149638730        6.7600435425
  H         8.9055566820        2.5103825763        9.3933369964
  H         9.3094885636        2.2288538284        7.8648897085
  O         8.5444365627        2.5672523328        8.4470212194
  H         7.6114720100       13.7495074649        7.1871641365
  O         8.0116365807       14.6906659070        6.9580076513
  H         4.1373555157       11.5374930286       13.4445097157
  H         6.0252538227       11.1299508213       12.9910262999
  O         4.9676829342       12.0144046453       13.9051871742
  H         7.3759224806        3.8334976310        7.8710746592
  O         6.7529077163        4.1702181635        7.0719383932
  H         9.5888000256       14.6453869441        7.4799044205
  O        10.5463737696       14.4687112420        7.9718241586
  H        14.4218222047       11.2789760775       12.0266018219
  O        15.3440643535       11.7213761299       11.9091868961
  H        10.4506586269        5.8535888108       14.6829796816
  O        10.4287694542        5.3325760862       13.8451944124
  H         6.2042626450        2.8297042156       11.1284881842
  O         6.3724302783        2.3153462096       12.0575755373
  H        10.4993195412       18.6407298565        5.9355280234
  H        11.7661335129       17.6164871996        5.7630888764
  O        11.1495398364       17.9868837779        6.5204587125
  H         6.1082439524        0.8624297965       10.5667063710
  H         7.0256373184       -0.1979269317        9.8320015111
  O         6.3214789448        0.5389015111        9.6065727823
  H        10.8505201928        2.6263623017       10.7763634421
  O        10.2369563400        2.5101614030       11.6128325687
  H        10.9726470553       11.2760425541       11.1279483253
  H        11.4013571803       12.6207075371       11.9680288785
  O        11.3348795678       11.5360990391       12.1192305475
  H         5.8175565666       12.3812842680        8.2172375000
  O         6.5940988535       12.2583405651        7.5435847810
  H        -2.0509635548       -0.3129201052       12.1438829672
  H        -0.8467440030        0.0014051468       11.0767833760
  O        -1.2768648489       -0.7590282098       11.6460889977
  H         8.4352563770       13.8396429518       11.3004511965
  O         7.3454340076       13.7047800830       11.3076877552
  H        11.6516588799        4.7268409490       18.6751941140
  O        10.9275055039        5.3300192473       18.2633575337
  H        11.6622593255        3.0912096912        8.5171311128
  H        11.8116972965        1.5360645599        9.0589272465
  O        12.0352566454        2.5269010593        9.2945254600
  H        10.5151560504       15.3187243034       11.1423626012
  O        10.4429408895       14.2827115742       10.9094877158
  H         3.6367697169       15.1324120265       12.8317069897
  H         4.7956001653       12.9769656050       13.4377699077
  O         4.5280025168       14.6937787661       12.4646852650
  H         0.3521076493        3.8584185505        6.7933334924
  O         0.1166722605        3.0248095660        6.2178481835
  H         2.1121782602       10.9622157670       11.2406289728
  O         3.1551009539       11.1827261396       11.3052646619
  H        10.3226803771        5.0845091742        1.5764758535
  O         9.6593805252        4.5542967635        0.9741059484
  H        -0.9032661547       -3.2961289886        9.6921448039
  O        -1.0647171447       -2.6290423926        8.8952315993
  H        -0.4066200593        2.1717450986        9.1296773201
  O        -0.2743238916        1.2220275491        9.4985427559
  H         4.9134407782       -0.7167251557        9.3354313223
  O         4.1725405567       -1.4191717913        9.2165079188
  H         2.4392175332       17.0843721802       13.0798040946
  O         2.1425967767       16.1920433833       13.5582075037
  H         7.8949444376       19.1473330418        5.5348631879
  O         8.7085051141       19.3208705543        4.8644129566
  H        10.6670365074       10.0188547914        8.8650125406
  O        10.1810429545       10.3613335913        9.7212641900
  H        10.1775143241        8.0121784617       16.1249941665
  O        10.1373666066        6.9733156567       16.2335605126
  H         1.9101029940       11.4212251736        7.9227605688
  H         3.1472727802       10.0848872303        5.8570301529
  C         1.3845199536       10.5086214746        7.3848371887
  C         2.4459856422        9.6059081300        6.6413668070
  O         0.5368968239        9.7555251575        8.3335697948
  O         3.4917887449        9.0477245431        7.7397889435
  C         1.3390620000        8.8718324382        9.1688908497
  C         2.8022888042        8.5516135534        8.9134928726
  C         0.7846672978        8.2993202549       10.3809681103
  C         3.3687712766        7.6590712720        9.9331341891
  S         2.1532757307        7.4716455409       11.3573251409
  H         0.6381631144       10.9495798023        6.5821960753
  H         2.0408898578        8.5901847802        6.1746934819
  H         9.7829035173       10.1224211589        7.3916258541
  H        11.5642895684        9.6292600918        5.6842767908
  H         6.9449752565        7.3996841421       13.3702341193
  H        15.2936786084        3.2166374952       13.2610164164
  H        13.7572222423        5.4787326518       13.2888969085
  H         4.7945095567        5.9922819646       14.4399681091
  C         9.5129129145        9.3821258660        6.4866439059
  C        10.8877329283        8.7190068534        5.9651351522
  C         4.7441544261        7.0196263415        9.9395039579
  C        12.7570921517        6.0698339037        9.3344036875
  S         5.9668819671        7.4037995253        8.6141291813
  S        14.1585310109        6.0753028386        7.9874307025
  C         5.3663041155        6.3980664575       11.0866618354
  C        13.3566929492        5.3947256741       10.4909772768
  O         8.6261616946        8.1979165180        7.0937052333
  O         4.5418193483        6.0492241246       12.2015629903
  O        12.4921272505        4.8962540535       11.6124209012
  C        15.3644467278        5.2369522097        9.0618962740
  C         7.3809268387        6.6581973969        9.6348724248
  C        13.3720831632        4.5127201565       12.7947673763
  C         5.4609560910        5.6622788356       13.5262921578
  C        14.7601352994        4.8507828583       10.3439362707
  C         6.8064646162        6.1856293952       10.8969906946
  C        14.5698164883        3.5010159600       12.3893850623
  C         6.9829665103        6.2548184639       13.4083452721
  O        11.6522727349        7.9336159681        7.0846107284
  C         9.3383978490        7.3397084498        7.9746689001
  O         7.6092732277        5.7969551023       12.0968006967
  O        15.5478494524        4.2532476486       11.3564702330
  C        10.8194029361        7.2632611634        8.0216484856
  C         8.7145353309        6.6668136501        9.0814947201
  C        11.3621655096        6.4373829722        9.0635414111
  S         9.9239524943        5.7854040395       10.1151762564
  H         8.9127991255        9.9038244695        5.6250505954
  H        10.7821757884        8.0679054573        5.0028408159
  H        14.2050388085        2.5008322712       11.8953625161
  H         7.6559938492        5.7626960213       14.2290931073
  H        12.6854826669        3.9076804772       13.5111871164
  H         5.5506317869        4.4542888118       13.4828210735
  H        16.5272776804        5.1795030084        8.8272087945
  H        -0.1491170798        8.5800692987       10.8947429736
  O         6.5158369452       10.3410227632       12.3737669491
  O         5.6288775123        9.8791769517       11.3638999891
  H        10.5117064549       14.2480978587        9.8554888786
  H        10.4813076401        6.1370602470       13.1933563800
  H        15.0915981823       12.6646152063       12.0970616350
  H         8.8905004481        9.2381017737       12.6240883181
  H        11.3907883899       14.7812889404        7.3595147993
  H        11.0070372183       12.1308773745        7.5331756674
  H         2.4360669300       16.2673198915       14.5480895284
  H        10.9269496059        6.7203317786       16.9311261676
  H         7.3833394863        2.6062728450       12.1245704079
  H        10.3453601172        3.3497950254       12.1945472361
  H        10.0808739589        4.7541483559       18.1802997395
  H         9.3506930391        5.2801949570        0.3135799723
  H         3.8431523874       -1.7228905307       10.1658026655
  H         1.0816984428        2.6752916445        5.9792476407
  H        -1.5946864933        0.8745267924        7.6139896876
  H        -1.4168432940       -0.3121525313        6.6014973201
  H         6.2907477578        5.0678170192        7.2643765820
  H         3.0255952511        1.3735608696        7.6962884890
  H        -1.5243044067       -1.7736321137        9.3392352299
  H         0.6994296093        0.9684684229        9.1128399088
  H         8.5998878708       18.6463747728        4.0907335104
  H         6.7667236234       11.2624271536        7.5513350126
  H         7.2722493181       12.7115278541       10.9756757580
  H         9.6231441858        9.5913958058       10.2089923462
  H         7.5989214538       15.4170504497        7.5645256335
  H         5.1467060908       15.4147074423       12.1821588327
  H         3.7646743378       10.4055099597       10.9824115219
     165
 i =     7250, time =     3625.000, E =     -5831.4893874486
  H         2.9253594269       -0.1327961493        8.6425217494
  O         2.4687798023        0.6300140924        8.0749016350
  H         2.4272191065        3.0768220623       10.7163093579
  H         3.1762470519        1.5743768789       10.7879999356
  O         3.1448768976        2.5037709706       11.1813832598
  H        12.6849431905       11.7377197598        7.4184168053
  O        11.7138982766       11.5861971944        7.0622534439
  H         7.7595265377        8.7781677480       11.5314518194
  O         8.7473563535        8.7459554674       11.7419828568
  H         5.2145341754       17.9209929522        6.6505881306
  H         5.5368656790       16.2757504706        6.5185299340
  O         4.7460366582       16.9683369029        6.6240325918
  H        10.0020776397       -3.9098930288       13.8999792866
  H         8.4639689674       -3.9318599447       14.3983198991
  O         9.2957547716       -4.6002883698       14.3217985345
  O        -1.9899717694        0.4762067743        6.7012848917
  H         8.6268186461        2.3882097495        9.4417211623
  H         9.6915457818        2.5918253852        8.2047594518
  O         8.6544834117        2.4594523521        8.3750821632
  H         7.3973338446       13.9342352886        7.0079182530
  O         7.9267345708       14.8605733809        6.9296260079
  H         4.0173277287       11.7567608188       13.7638272425
  H         5.7318242114       11.1183720126       13.1028500982
  O         5.0361270948       11.9689645397       13.8554742188
  H         7.7331582511        3.7261841575        7.6225252203
  O         7.0315254017        4.2279882445        6.9987282467
  H         9.6149080945       14.7581199456        7.5132776755
  O        10.5842229516       14.5859759251        7.9594386113
  H        14.3611261057       11.6533979260       12.2629945143
  O        15.3315845509       11.6021564256       11.8929958016
  H        10.1574100383        5.9213897193       14.7992920584
  O        10.2678532439        5.3648337523       13.9650011353
  H         5.8621368477        3.2725916082       11.8739416396
  O         6.3190713995        2.3453542405       11.9983142737
  H        10.4805525032       18.6398094491        5.8042615254
  H        12.0279564897       18.2020668184        6.2432977180
  O        11.0317272594       17.8990409484        6.4161386716
  H         6.2211764812        1.3808707378       10.3238268090
  H         6.7463179343       -0.1654210519       10.1858571516
  O         6.3362688351        0.6352842519        9.6230409050
  H        10.8037074969        2.8539830377       10.8007219898
  O        10.1687773822        2.5115471512       11.5675459434
  H        10.7439313288       11.2526047505       11.3902945338
  H        11.3083924932       12.5485293383       11.9958219912
  O        11.2997033971       11.5405133689       12.2288950678
  H         5.7683191625       12.3387332339        7.8538396996
  O         6.8180931806       12.2579156689        7.6770866246
  H        -1.9722487237       -0.4430663702       12.2406469658
  H        -0.9225726402        0.1992744826       11.0341609221
  O        -1.3033165988       -0.6716429289       11.4632426133
  H         8.5398378668       13.8379229115       11.5989469188
  O         7.5206109381       13.5925425231       11.4483203731
  H        11.5549463934        4.8300041560       18.9734154111
  O        10.9077888230        5.2711594644       18.2979197768
  H        11.9548383533        3.1004928212        8.4545138620
  H        11.6811710292        1.4930677872        8.7481498542
  O        12.0430502073        2.3713522526        9.1651396091
  H        10.9399245427       15.1988062845       11.2121048375
  O        10.5183266059       14.2578131929       10.9748107780
  H         3.5220424575       14.9874800041       12.9402371351
  H         4.9537662009       12.9380979932       13.4119642422
  O         4.3333908914       14.8255250130       12.3120852257
  H        -0.0924800132        4.0743392587        6.3990988429
  O         0.0359078949        3.0562170258        6.2731545807
  H         2.2575618775       10.9783977388       11.4908643619
  O         3.2416412085       11.3025011875       11.4445358209
  H        10.0176313278        5.1680072839        1.7158137474
  O         9.7244632010        4.6090398725        0.8912937660
  H        -0.6394652543       -3.1505755923        9.6030865114
  O        -1.2301571013       -2.6429868526        8.9379427154
  H        -0.8408028980        1.9887226198        9.3978121803
  O        -0.2862001579        1.1222549982        9.4504778743
  H         4.8950999235       -0.7029291162        9.6049434719
  O         4.2106826182       -1.3974809829        9.3130892776
  H         2.6282571449       16.9577647563       13.0061975066
  O         2.1876520028       16.1029390416       13.5161500453
  H         8.0822460072       19.2340189714        5.6830016285
  O         8.7813665883       19.4575834813        4.9065210923
  H        11.1762475499       10.2172947147        9.3858154238
  O        10.1736853877       10.2763915402        9.7144977806
  H        10.2985506919        8.0169221373       16.1787335242
  O        10.2310130066        7.0193609514       16.3795785076
  H         2.0859735250       11.3137292984        8.0459331878
  H         3.1959910225        9.9754888537        5.8870776566
  C         1.4654439184       10.5985681250        7.3552100693
  C         2.4662907170        9.4953820998        6.6585469836
  O         0.4730282923        9.7544077824        8.3182391758
  O         3.3805275440        8.8638956915        7.6918227612
  C         1.2189832114        8.8525823685        9.1895699709
  C         2.6233433545        8.4104071751        8.8804167073
  C         0.8053449424        8.4554929387       10.5244958531
  C         3.2828994754        7.6580131879        9.9200964992
  S         2.0732421717        7.5170552070       11.4027185240
  H         0.7568847100       11.1830011782        6.6051157978
  H         1.9976581595        8.5680571140        6.0771511531
  H         9.6536101884        9.9866679230        7.5154942036
  H        11.4798142497        9.6074925992        5.4678590677
  H         7.0152682213        7.4015042211       13.2716456872
  H        15.2294234800        3.2574717500       13.1865784120
  H        13.8891474555        5.6386523237       13.1227211598
  H         5.0624652490        6.5063250427       14.3822698846
  C         9.4262497207        9.3069740177        6.5349483306
  C        10.7765211947        8.7608300715        5.8665551553
  C         4.6784919444        7.1018271862        9.9796484436
  C        12.7803097471        6.0566063501        9.3106014666
  S         6.0237978289        7.4322034988        8.5777692301
  S        14.1608269054        6.2819248987        8.0202978752
  C         5.3520321625        6.3568017281       11.0696191045
  C        13.3124544281        5.3656453998       10.5007697921
  O         8.4658480888        8.1152288505        7.0401387860
  O         4.7353306210        5.7926880245       12.2628649295
  O        12.4493134257        4.9681478456       11.5863026253
  C        15.2888018526        5.1903383544        9.0367496706
  C         7.3019349748        6.5282910211        9.5724912373
  C        13.4048827281        4.6391174839       12.8518120665
  C         5.5088520742        5.7586763063       13.5585170016
  C        14.7822785654        5.0177424892       10.4160210934
  C         6.7942347192        6.1377222578       10.8721999202
  C        14.5143601839        3.6091728840       12.3253201337
  C         7.0300530199        6.2575418640       13.4082141940
  O        11.6131161656        7.9151471035        6.9282030802
  C         9.2710843421        7.2053646948        7.9219427057
  O         7.6733402474        5.7185983173       12.0307882909
  O        15.5706976634        4.2735141857       11.3536565442
  C        10.7836305195        7.1548347326        7.8644263270
  C         8.6890859398        6.5649493683        9.1153380451
  C        11.3741891185        6.3887267517        9.0457310703
  S        10.0342575631        5.7321938173       10.2674137594
  H         8.9136905199        9.8716848635        5.6325313751
  H        10.4687196799        8.1051848431        4.9415906981
  H        14.0676864357        2.6196141226       11.8866279673
  H         7.7359606026        5.8027370425       14.2180246877
  H        12.7741114928        4.1209857759       13.6614554047
  H         5.3684070469        4.6243613055       13.9664959620
  H        16.2556793970        4.7554502033        8.5303453313
  H        -0.2135266005        8.6770263431       10.9218560612
  O         6.5082692926       10.3387105406       12.4399245809
  O         5.7316834113        9.8508630524       11.2829257312
  H        10.4931267266       14.2484004970        9.9120120716
  H        10.6083805219        6.1099664657       13.3137959946
  H        15.5275356888       12.6252162401       11.7129509455
  H         8.9947209321        9.5561386647       12.3485805935
  H        11.3938418113       14.8230676170        7.3603224913
  H        11.1698381155       12.3984251395        7.4344100491
  H         2.1852058162       16.3091936342       14.5517089230
  H        10.8836144904        6.7585631707       17.1032546745
  H         7.2979376135        2.6411111035       11.6407696035
  H        10.1672284631        3.2609279891       12.3343244318
  H        10.1165181439        4.6129318998       18.2188403159
  H         8.9476724750        5.2240571044        0.5325228657
  H         4.0043971964       -2.0084215434       10.1603399179
  H         1.0345377512        2.9451746807        6.5267023176
  H        -1.2304205662        0.5855275848        7.4544191907
  H        -1.4947470175       -0.0946982430        6.0275000237
  H         6.9624486411        5.2346331679        7.2370534888
  H         3.2779093311        0.8448101844        7.4453770300
  H        -1.5561933554       -1.8037911106        9.3878091095
  H         0.5376075189        1.2545719757        8.7968182662
  H         8.6600317198       18.7626026396        4.1283849482
  H         6.9377663594       11.2183329573        7.4587678209
  H         7.6186191503       12.6595839263       10.9629968640
  H         9.9324868777        9.2848024867       10.0236792481
  H         7.9069186787       15.4782850485        7.7765143298
  H         5.0324615760       15.5073967556       12.7533982391
  H         3.8536455979       10.5657166536       11.0373507426
     165
 i =     7300, time =     3650.000, E =     -5831.4628102321
  H         2.8856860327       -0.4067124326        8.3473501592
  O         2.5148614211        0.5194136782        7.9078950600
  H         2.3390560979        3.2284001908       10.9624382153
  H         3.4138080424        1.8322189395       10.8547607638
  O         3.0329894926        2.6383593628       11.4423364120
  H        12.2145467499       11.6044764883        7.8350325371
  O        11.6673422690       11.7159287879        6.9598539027
  H         8.2238049971        8.9384259185       10.9591571532
  O         8.8863173704        8.6667371009       11.7154828480
  H         4.7946194074       17.7528470070        6.8844460585
  H         5.6163166740       16.5329093114        6.2797276644
  O         4.6689733276       16.7936253572        6.6154095349
  H        10.0054153817       -4.1146643734       13.8460809765
  H         8.5897099703       -3.8693626722       14.2897112463
  O         9.2655449618       -4.6238551483       14.3833802961
  O        -1.8737843577        0.4126348585        6.6581311372
  H         8.7778023318        2.2115332617        9.4065984183
  H         9.7771698492        2.8491953841        8.2850283587
  O         8.8184710672        2.3457052931        8.3736944157
  H         7.7214505460       14.0618018500        6.9718321308
  O         7.8202302127       15.0997049756        6.8974649692
  H         4.0227438335       12.0049585545       13.4385314544
  H         5.7650759767       11.0010434570       13.0213432742
  O         4.9871546690       12.0886947452       13.8030172288
  H         7.5106212168        3.5077065579        7.5954344806
  O         7.2080293416        4.2760975795        6.9396291671
  H         9.6795861619       14.8662284220        7.6073550591
  O        10.6837349451       14.6706469879        7.9885337449
  H        14.3751628245       11.5849470061       12.4071245215
  O        15.2575782805       11.5345842337       11.8297242423
  H        10.5103417647        5.9701654508       14.8290775356
  O        10.1312898715        5.3738858562       14.0477843142
  H         5.5320111475        3.0385922966       12.3792276368
  O         6.2893641136        2.4788029898       11.9272720165
  H        10.2593490788       18.5335028045        5.7325589886
  H        11.7738133414       17.8486943842        5.7400594301
  O        10.9211565823       17.9077422839        6.3392981863
  H         5.7712185646        1.4728451976        9.8209994661
  H         6.8268459296        0.4593821876       10.5510862110
  O         6.3734653368        0.6461290701        9.6284715487
  H        10.9138065889        2.8016186111       10.9381224087
  O        10.0547503782        2.4911824938       11.5400919809
  H        11.0691728506       10.8050844284       11.7834281811
  H        10.9438207893       12.3333241508       11.8045652341
  O        11.2761912598       11.5812918933       12.3837555628
  H         5.9873711915       12.3529418731        8.3100876854
  O         6.9632662687       12.2425456063        7.8528521809
  H        -1.7280635156       -0.2263148469       12.0938923624
  H        -0.7713563023        0.1087934547       10.7169594419
  O        -1.2714040758       -0.6368774609       11.2896798108
  H         8.6880254412       13.7686210776       11.3357383151
  O         7.7534449386       13.4395579618       11.6043773731
  H        10.6942021702        5.3960877088       19.3377711455
  O        11.0130052090        5.1293723543       18.3659879922
  H        11.9626713552        2.9620437571        8.2753241040
  H        11.4474864232        1.4518167106        8.7714138759
  O        12.0329774124        2.2613912320        9.0798754024
  H        10.2819124472       15.1909766562       11.3439688031
  O        10.5562583071       14.2677624681       11.0364582621
  H         3.5307312885       15.1929162322       12.8851710102
  H         5.1849153425       12.9715072928       13.3332499462
  O         4.2548332100       14.8079489503       12.1933674651
  H        -0.2126294300        4.0654207129        6.0541452778
  O        -0.0684485583        3.0699725842        6.3491732078
  H         2.3677807404       11.0248599551       11.6184605671
  O         3.2830322590       11.4669103560       11.6014559728
  H         9.7763220172        4.7356420692        1.9411225664
  O         9.7487568306        4.6865746251        0.8926261736
  H        -0.5865370134       -3.2846942536        9.2925230314
  O        -1.3241871332       -2.6172411760        9.0212961478
  H        -1.0004513811        1.6659188326        8.8413908653
  O        -0.2802515312        1.0306764424        9.3411341476
  H         4.8559918364       -0.7201554942        9.8642150885
  O         4.2523806535       -1.4589185513        9.3754825734
  H         2.3161793579       16.7450896876       12.7312315849
  O         2.1145897840       16.0561076259       13.5516794429
  H         8.2755122924       19.6793616584        5.6234794543
  O         9.0142985887       19.5677828883        4.8420094010
  H        11.2241437252       10.4062411623        9.5686675102
  O        10.2235369324       10.1979410837        9.6871833485
  H        10.5887823844        8.1148013400       16.3900570290
  O        10.2444613509        7.1417347690       16.4024316922
  H         2.1092827287       11.2003266698        8.1500801856
  H         3.1380304806       10.0533422919        5.9189120205
  C         1.5138184191       10.5356912117        7.4240638688
  C         2.3896231532        9.4952219164        6.6179193310
  O         0.4252961834        9.7931982775        8.2483907467
  O         3.2916310643        8.6053000121        7.6381642293
  C         1.1912577214        9.0223220260        9.2362604863
  C         2.5189401290        8.3501992730        8.9107463593
  C         0.7783987329        8.6734602426       10.5667175974
  C         3.2303987687        7.5833692977        9.9621043919
  S         2.0504526272        7.5033501765       11.4618572178
  H         0.9085287878       11.1201200783        6.5871656127
  H         1.7504300271        8.7549617221        5.9160766985
  H         9.5752552119        9.9017526915        7.5252626455
  H        11.3885468205        9.4367041400        5.4534380070
  H         7.3328755166        7.4268065923       13.0314388407
  H        15.1475727955        3.0603584416       13.2206603216
  H        14.0267406699        5.6559632833       13.1522509425
  H         5.1707327934        6.6855956282       14.3109874026
  C         9.2846917412        9.2235784232        6.5508775522
  C        10.6335872419        8.6189236032        5.8483953137
  C         4.6676261649        7.1474706390       10.0515120868
  C        12.8024183032        6.0845634033        9.2525314083
  S         5.8932754252        7.4562260974        8.5970776662
  S        14.1407731064        6.4362168972        8.0322812366
  C         5.3402823942        6.2860810255       11.1330839424
  C        13.3222093690        5.3440166593       10.4577327014
  O         8.4607054249        7.8871423881        7.0540918736
  O         4.6165469206        5.6752123040       12.2233162327
  O        12.5989680717        5.1116211842       11.6239482583
  C        15.3588846099        5.3636224997        8.9430216836
  C         7.3339122169        6.5938873971        9.6480736154
  C        13.4032996274        4.7233575385       12.8810947040
  C         5.6428279069        5.8319419531       13.6369650547
  C        14.7165143133        4.9132587139       10.2643241069
  C         6.8306248434        6.1331104388       10.9398080147
  C        14.4813923637        3.6078809150       12.4217618149
  C         7.1799362540        6.2988528156       13.2685244278
  O        11.5271209465        7.7978118859        6.8721004183
  C         9.2997781366        7.2185235281        7.9827904822
  O         7.6182573142        5.5121571472       11.9395605457
  O        15.4696443643        4.3199613153       11.4173008657
  C        10.7331793579        7.1430870816        7.8052043093
  C         8.7783683282        6.4576156831        9.1551467606
  C        11.3687671590        6.3606284557        8.9549097414
  S        10.1518868012        5.7889030291       10.2067520685
  H         8.5401214917        9.7256687974        5.7755160894
  H        10.3470249043        7.9120721363        4.9490558036
  H        13.9367064537        2.7168629254       11.8573836171
  H         7.9234831844        5.7542117180       13.9843303773
  H        12.5972192769        4.3772713016       13.6235003198
  H         5.5841412580        4.7493564361       14.1712001251
  H        16.4835873720        5.5318149942        8.6423037290
  H        -0.1735971426        9.0172345287       11.0928165777
  O         6.4160305445       10.3514316578       12.4576193289
  O         5.9588258721        9.7543230770       11.2229179240
  H        10.7947361992       14.3490163425        9.9916178524
  H        10.0886343588        5.9953928295       13.2443732170
  H        15.4401267958       12.6100565697       11.6785724801
  H         8.5869049732        9.0818002262       12.6302419571
  H        11.4455073560       14.8641192772        7.3653057791
  H        11.3949231572       12.7009229374        7.0436453163
  H         2.3477707083       16.6493138700       14.3632096724
  H        10.4203709922        6.7253686854       17.3143706279
  H         7.1096913133        2.9955918187       12.1800651008
  H        10.0826193342        3.0939879259       12.3757170785
  H        10.1792108990        4.5879586723       18.0442063577
  H         8.7852270663        5.0352959621        0.7621504034
  H         3.8795831199       -1.9873056553       10.1645686861
  H         0.8721812001        3.1242814660        6.7723573171
  H        -0.9374739932        0.1618683741        7.0274108447
  H        -1.6966318133        0.4892530918        5.5912334297
  H         7.1882999101        5.1412767342        7.5109895569
  H         3.3609184332        1.0453068870        7.7181629917
  H        -1.5596023223       -2.0620306196        9.8705372140
  H         0.5824063276        1.5621543447        9.2693639214
  H         8.6707734575       18.9671185504        4.0988761132
  H         6.9420190482       11.2514693216        7.5786609298
  H         7.6001132609       12.7481059679       10.8716178270
  H        10.0873885043        9.6173370369       10.5563407917
  H         7.2128006933       15.6064623905        7.5894389003
  H         5.0527605183       15.4015180517       12.5688931813
  H         3.9995310124       10.7015127771       11.5094271044
     165
 i =     7350, time =     3675.000, E =     -5831.4719797842
  H         2.8019482277       -0.3265691994        8.4959050029
  O         2.4779814247        0.4497644798        7.8583460603
  H         2.1632598156        3.4407843677       11.3915972562
  H         3.0700255465        2.0334531470       10.9195723221
  O         2.9809501056        2.7915977596       11.6364552298
  H        12.2776534890       12.2077264766        7.5276111635
  O        11.5891681877       11.7795471878        6.8609674486
  H         8.0939499032        8.8622814697       11.2841248912
  O         9.0387586589        8.5907785324       11.7129269099
  H         5.2034532585       17.6638122307        6.7131544164
  H         5.5444966476       16.1610106202        6.4357724274
  O         4.6991675618       16.7268418285        6.5709747463
  H         9.8826911359       -4.0283611160       13.9101992797
  H         8.4636317858       -3.9918972674       14.4913730239
  O         9.2582361798       -4.6605214765       14.3796804967
  O        -1.7520678249        0.3597912124        6.5603415123
  H         8.8603705381        2.6094313774        9.4390675780
  H         9.8455166943        2.6609886805        8.2102630625
  O         8.9419271041        2.2957935185        8.4545558036
  H         7.4734615915       14.3245611481        6.5809934449
  O         7.6688677862       15.2870848320        6.8472970703
  H         4.0897111096       12.3154836918       13.0402146545
  H         5.8849642460       11.2512829642       12.7201804810
  O         4.8881506327       12.3050604582       13.7329971278
  H         7.9593422231        3.6223491781        7.4127190388
  O         7.2762757387        4.2802941263        6.9373336389
  H         9.9563333064       15.3320767418        7.7425002208
  O        10.7869004711       14.7778359593        8.0493516785
  H        14.3803312929       11.1319600441       12.3014611836
  O        15.1527540877       11.5625507282       11.7557044032
  H        10.1839692242        6.0942731953       14.8950511774
  O        10.0744197240        5.3511393017       14.0805239830
  H         5.2419570437        2.9868465470       11.7851689830
  O         6.2185337068        2.6321452504       11.9291293575
  H        10.4493905114       18.6841735481        5.6001348689
  H        11.3021902039       17.2350734209        5.6289152432
  O        10.8595984424       17.9389413744        6.2423786787
  H         6.2715752073        1.6869571116        9.6556623188
  H         7.1009788806        0.5334468222       10.4151382829
  O         6.3788367170        0.6359614457        9.6449274155
  H        10.6589625899        2.7196662507       10.8036601967
  O         9.9514415730        2.4179298645       11.5117843870
  H        11.1362157227       10.9371647604       11.7890152405
  H        10.8774358764       12.4913040831       12.1633508670
  O        11.3210363751       11.6149159416       12.6115810428
  H         6.2274669021       12.5224481500        8.6173990835
  O         7.0636259760       12.2561977127        8.0944306323
  H        -2.0059242485       -0.2933419040       11.6315360768
  H        -0.7830209291       -0.0614692031       10.3794017125
  O        -1.1471403339       -0.6846229219       11.1615622925
  H         8.8493006661       13.3123528524       11.2281004692
  O         7.9512689983       13.3015558695       11.7095893915
  H        10.4932532051        5.0505188156       19.2721926854
  O        11.0854039427        5.0527864618       18.4173478652
  H        12.1378050484        2.6109414995        8.0766603954
  H        11.7189689166        1.2061094582        8.8378828236
  O        11.9980416689        2.2115473663        9.0442672886
  H        10.3732430658       15.3001676985       11.4558864203
  O        10.5329323473       14.3289035902       11.0888620232
  H         3.7328772634       15.3042106764       12.8279430930
  H         5.3125278617       13.2566080943       13.5942629680
  O         4.3128534077       14.7426864148       12.0941828798
  H        -0.1489740049        4.0759314229        6.1605541353
  O        -0.2141574386        3.0781590736        6.4157820718
  H         2.2688057314       11.2600524036       11.8413175507
  O         3.2940658545       11.5507868286       11.7273886399
  H        10.0906300068        4.5914980768        1.9075344041
  O         9.6721227736        4.7739463653        0.9862922626
  H        -0.9440229832       -3.5569260466        9.3405643363
  O        -1.4127245614       -2.6323105778        9.1397781883
  H        -0.8865839477        1.7536612857        8.8573719073
  O        -0.2480743280        0.9916777905        9.1989924140
  H         4.8154942939       -0.6981610829        9.5413223086
  O         4.3079805822       -1.6591739391        9.4085262598
  H         1.9201285615       16.7274520952       12.8905738731
  O         1.9467912804       16.0317287937       13.6651027859
  H         8.6714954854       20.0694951413        5.4876405748
  O         9.2792198149       19.6758040537        4.7027690472
  H        11.2581485280       10.2164269494        9.3023941798
  O        10.2869916280       10.1380487941        9.6579139716
  H        10.5009574267        8.2238851547       16.6895797833
  O        10.2381478567        7.2759993993       16.3871699042
  H         2.1666693185       11.2047307277        8.1077115236
  H         3.2914981654        9.8323289080        5.9773888907
  C         1.5126541254       10.5652437346        7.4153436799
  C         2.3893937509        9.4422437751        6.6071430029
  O         0.5284645691        9.7975888659        8.3710429551
  O         3.0519421983        8.3971011283        7.5693164895
  C         1.2955470060        8.9621128818        9.2943783357
  C         2.5896304656        8.3979743781        8.9165899635
  C         0.8948811575        8.7407485071       10.6848688690
  C         3.1678184495        7.5435062053        9.9985992967
  S         1.9813451963        7.5770043067       11.4839225108
  H         0.7828054733       11.1418303779        6.6840128624
  H         1.6386759299        8.8699027634        5.8663223339
  H         9.5574192305        9.7651765128        7.4167399783
  H        11.0907873805        9.4720378622        5.5144750803
  H         7.3412131105        7.2907132796       12.7993828464
  H        15.1311173182        3.2202453170       13.2409324404
  H        14.0919347347        5.6564272442       13.3349337833
  H         5.2219086694        6.7221474830       14.2389374737
  C         9.2189829386        9.0253707137        6.4964482484
  C        10.4725931807        8.4916397756        5.8018920853
  C         4.5215121331        7.0234298650       10.0417167619
  C        12.8793118559        6.0897356798        9.2083806657
  S         5.8023557686        7.4411045497        8.7309935133
  S        14.1917085312        6.5094545657        7.9918518106
  C         5.2777589620        6.2752433035       11.1495824641
  C        13.3908981107        5.3437120902       10.3962171178
  O         8.4024158768        7.7748406493        7.0871529932
  O         4.7704524088        5.8090548276       12.3461397837
  O        12.6038002373        5.2931846097       11.6171741013
  C        15.4459208335        5.6099477472        9.1075141723
  C         7.2520390932        6.7715770015        9.7239651255
  C        13.4507844251        4.7839721886       12.8639122446
  C         5.6432836826        5.8604202952       13.5381971938
  C        14.7964145217        4.9147938311       10.2235566980
  C         6.7179761984        5.9917209012       10.8559913129
  C        14.4549552553        3.6630941193       12.3757423257
  C         7.1490116203        6.2022319881       13.1891090597
  O        11.4605128958        7.7244146643        6.7753859595
  C         9.2767429372        7.1008627845        7.9361586177
  O         7.5047921189        5.3636351090       11.8956167412
  O        15.4583596362        4.2732121401       11.2991551738
  C        10.7392541839        7.1682479513        7.8378869824
  C         8.7108109827        6.5962960479        9.1970906335
  C        11.4173266660        6.3969402831        8.9838396963
  S        10.1273496239        5.8053085256       10.1462730040
  H         8.3993031368        9.4887503000        5.7921210363
  H        10.3555958026        7.7996612734        4.8537923017
  H        13.9395962820        2.6996229407       11.8868266027
  H         7.8764396508        5.8040352233       14.0379577053
  H        12.6210863123        4.3243655213       13.5121158013
  H         5.5612431180        4.7881347004       14.0854550217
  H        16.5894268165        5.5929565412        8.8822095124
  H        -0.0246886985        9.0422219329       11.3322165506
  O         6.5050246718       10.2399220430       12.4558273298
  O         6.0868007030        9.7231843224       11.2188851655
  H        10.6284496135       14.3786743775       10.0671447989
  H         9.8820702595        5.9324095034       13.2089614193
  H        14.8628232746       12.5500139858       11.7428375180
  H         9.2861747066        9.2694872841       12.4446953409
  H        11.5642606504       14.8365223972        7.3677423622
  H        10.9991701958       12.6030731981        6.5949440089
  H         2.4731269802       16.6412380159       14.3395155221
  H        10.8607913640        6.5781197586       16.8950436368
  H         6.7309616174        3.4903091726       12.2666520677
  H        10.1454928970        3.1077880560       12.2756002572
  H        10.8064557431        4.1250199235       18.0541447142
  H         8.6659841435        4.8097044077        1.2493955054
  H         3.8493652376       -1.7375177185       10.3566943526
  H         0.7671194558        2.8678268006        6.7637506148
  H        -1.0517768884       -0.3669407733        6.8009341042
  H        -1.3165486844        0.9207860063        5.8468062013
  H         6.9377202564        4.8742756989        7.7100869364
  H         3.1553234241        0.7251844126        7.0860002627
  H        -1.5531079246       -2.0816299063       10.0563380097
  H         0.5237584442        0.9098601367        8.4391996899
  H         8.6933082715       19.0356957443        4.1268835689
  H         6.8260168411       11.2479011555        7.9915101657
  H         7.2826565496       12.9195439523       10.9990644536
  H        10.1921022429        9.3591020322       10.3270562085
  H         7.7489140925       15.2816559924        7.8763691639
  H         4.9923140865       15.4729781318       11.9540253916
  H         3.7107930254       10.9600159310       10.9937710379
     165
 i =     7400, time =     3700.000, E =     -5831.4702197466
  H         2.7918424705       -0.3450796403        8.3692289092
  O         2.3349655923        0.3619300433        7.8208214319
  H         2.5574281913        3.8627298954       11.5660556668
  H         2.5479706056        2.3519675461       10.9585963794
  O         2.9544444039        2.9186781097       11.7135210906
  H        11.9013925767       12.1091312128        7.6901361552
  O        11.5278466574       11.8248799049        6.7237104292
  H         8.2479298960        8.7716271717       11.5323387601
  O         9.2116191628        8.5357895836       11.7640602484
  H         5.4552986416       17.5540407146        6.4308102558
  H         5.6681368362       16.0719657214        6.8633485586
  O         4.8742272881       16.6776878755        6.4814200492
  H         9.7916467428       -3.8622596686       14.0488750407
  H         8.3284887394       -4.3201385342       14.4191062280
  O         9.2849091053       -4.7130009590       14.3544594891
  O        -1.6504625756        0.2879421033        6.4015643203
  H         9.1671203879        2.6776923430        9.5550513585
  H         9.8048322467        2.6273715966        8.0330806017
  O         8.9773429261        2.3451670301        8.5929510682
  H         7.4163013514       14.3373819918        6.6592778236
  O         7.5093327316       15.3908307748        6.7610148272
  H         4.1236023239       12.4283185415       13.0445523826
  H         5.8512263343       10.9541726209       12.9121934288
  O         4.9806930351       12.4655433791       13.6943487174
  H         7.8558297920        3.5814836798        7.5777137037
  O         7.3199075987        4.2218415019        6.9222304249
  H         9.9812807851       15.1606938691        7.7489385218
  O        10.8855875725       14.8675927178        8.0793836471
  H        14.7216558633       11.1613666315       12.5625911202
  O        15.0024131682       11.6212161643       11.6985763759
  H        10.1144010606        6.1641943323       14.8431119933
  O        10.0888987045        5.3486766678       14.0580639934
  H         5.0667881622        3.0622661472       11.6180370679
  O         6.0431771167        2.7789259082       11.8924910747
  H        10.4760865680       18.6171182692        5.6065084230
  H        10.9149322133       16.9860962249        5.7017852342
  O        10.9083918314       17.9023983311        6.1904060171
  H         6.6495181500        1.5645628541        9.9815742477
  H         6.9362450084        0.1214586923       10.4832276790
  O         6.4448519040        0.5880988933        9.6779744552
  H        10.7745906231        2.6639897934       11.0067308465
  O         9.9045138322        2.3408527450       11.4380864988
  H        10.9892355396       11.5788277321       11.7859429500
  H        11.6174949615       12.6731155194       12.8495206054
  O        11.3596577885       11.6292107199       12.7722187147
  H         6.1141057502       12.4041158050        8.5787487398
  O         7.1117889286       12.3005527281        8.3643923712
  H        -2.1134443989       -0.7074300120       11.0901806597
  H        -0.6494495713        0.0009960800       10.5113917879
  O        -1.0670692330       -0.7653137081       11.1242183886
  H         8.9438100169       13.4102611609       11.3311171388
  O         7.9944471100       13.1854191144       11.7871005712
  H        10.6155956048        4.7042604765       19.2355229255
  O        11.1562578718        4.9664931768       18.3834022392
  H        12.0734675073        2.6719236175        8.1287317262
  H        11.6862460424        1.2803735042        8.8023203198
  O        12.0476302231        2.2690359658        9.0662956874
  H        10.1085220195       15.3319955045       11.3632566660
  O        10.5933288275       14.4117997602       11.1232941451
  H         3.6701155837       15.1612024691       12.5925393272
  H         5.4898722254       13.3714843479       13.4529913178
  O         4.3991369543       14.7342204724       11.9942342104
  H        -0.3655612309        4.0760207363        6.5080882556
  O        -0.3518343163        3.0301568536        6.5008685761
  H         2.0892987501       11.6815060781       11.5860861055
  O         3.1499108296       11.5854105308       11.6875286136
  H        10.3124379646        5.0781778894        1.8230761629
  O         9.5612318001        4.8323853272        1.1289758755
  H        -0.9457625766       -3.4442000733        9.5468933041
  O        -1.5499876331       -2.7324591058        9.1249417783
  H        -0.9334549710        1.4532180038        8.6389762875
  O        -0.0964124236        1.0200247959        9.0513906008
  H         4.9120055575       -0.9254051375        9.3755964189
  O         4.3779967549       -1.8042894473        9.4077865839
  H         2.2705400251       16.7374210881       13.2716857124
  O         1.7772604564       16.0037276555       13.8324401834
  H         9.0314204959       20.4268779440        5.2448049073
  O         9.4529715759       19.8426076446        4.5183514930
  H        11.0519531899        9.9994328077        8.8416570378
  O        10.4036591619       10.1254226433        9.6386702740
  H        10.3396902899        8.3557819692       16.2338768474
  O        10.2695709522        7.3103703158       16.3663446617
  H         2.3448989499       11.0993779422        8.0251919204
  H         3.2184051654        9.8849541685        6.0581449389
  C         1.5414815331       10.5366311334        7.4378231282
  C         2.3178308205        9.3889676568        6.6254583493
  O         0.5515632206        9.9222237498        8.4594448002
  O         2.9626348363        8.2332241004        7.5311713198
  C         1.3531405573        9.0999563995        9.3851236685
  C         2.5118379840        8.2808474737        8.8708070486
  C         0.8206889457        8.8060638818       10.7331919830
  C         3.1926500585        7.5275564447       10.0609431829
  S         2.0354487323        7.6031982303       11.5930284416
  H         0.8071410250       11.1671049616        6.7377651888
  H         1.5935320009        8.8416186755        5.8545140582
  H         9.2030003285        9.7091304515        7.3101964514
  H        11.1599043076        9.2747129050        5.0995904434
  H         7.3640250370        7.2013445869       12.8844518338
  H        15.0781956663        3.2077673252       13.1718340085
  H        14.1252842000        5.7878068407       13.2004080696
  H         5.2235411534        6.6525861296       14.4650575733
  C         9.0864704515        8.9511150255        6.3918071879
  C        10.4887630128        8.4473443579        5.6486757415
  C         4.5272050375        6.9077700827       10.0454473866
  C        12.7820052945        6.1162250306        9.1701548798
  S         5.7798042608        7.4624924967        8.7501324004
  S        14.3314000523        6.5016012886        7.9877188192
  C         5.2130260421        6.1709225766       11.1919936485
  C        13.3964524197        5.5117984582       10.3568434468
  O         8.2622541518        7.7689525795        6.9398407560
  O         4.5100135836        5.9716384533       12.4014340051
  O        12.5730067250        5.3532827998       11.5643111916
  C        15.4865695023        5.6824233061        9.1154430715
  C         7.2637983764        6.5776341592        9.6549471514
  C        13.4802168895        4.8502002849       12.7606208188
  C         5.6403087997        5.8539740488       13.7137870958
  C        14.9262513079        5.1884296954       10.3305059626
  C         6.6937754504        5.9858863343       10.8591811959
  C        14.4959585118        3.6688810992       12.2421106207
  C         7.1585672164        6.0867485345       13.2529672726
  O        11.4464332950        7.6908546882        6.6866309153
  C         9.1616215866        7.1887327976        7.9725907697
  O         7.4807715374        5.3199389955       11.8547381832
  O        15.5405155997        4.2017216009       11.2063193639
  C        10.6682158547        7.0936732782        7.7644501766
  C         8.6679636317        6.6185668489        9.2481779846
  C        11.3613796815        6.4960418949        8.9789616204
  S         9.9977689070        5.7548191325       10.2444808097
  H         8.3380493784        9.4059480835        5.5964415941
  H        10.1880293910        7.5821315514        4.8961703809
  H        13.9413209543        2.7231614788       11.7301850247
  H         7.9260988753        5.6940021994       14.0820079471
  H        12.6773151060        4.4022034170       13.4640043915
  H         5.5145973447        4.7127775265       14.0148622358
  H        16.5780844175        5.4653681611        8.8003418949
  H        -0.2230563877        9.1102599064       11.2348654092
  O         6.5780836343       10.2048387465       12.5476960211
  O         6.1442570534        9.7473461708       11.2104802988
  H        10.6302297173       14.3720422293       10.0996996716
  H        10.3447128932        5.8227333565       13.1501348387
  H        14.6843188404       12.5636329684       11.8059751189
  H         9.3948926908        9.0908086643       12.6404224309
  H        11.6230228231       14.8361905130        7.2717888495
  H        10.5357568195       12.1087387213        6.8899609972
  H         2.3213963306       16.1573040151       14.7093282475
  H        10.4316452632        7.0416193330       17.4084816128
  H         6.7442267663        3.5833619602       11.7122995475
  H         9.8405734663        3.0556532449       12.2075259115
  H        11.7808363957        4.1447335959       18.2384149345
  H         8.7693387911        4.8282322923        1.7998627738
  H         4.2096242492       -1.9085849340       10.4740060948
  H         0.6222309897        2.7940926494        6.6503095161
  H        -1.1835737663       -0.6043144391        6.6151118794
  H        -1.0447928822        1.0886703101        6.6625469384
  H         6.9617801317        4.9560819654        7.5831096579
  H         2.9841191414        1.1218745434        7.4590402261
  H        -1.2045809611       -1.8309112906        9.6286102147
  H         0.2837202518        0.3444334100        8.3532071976
  H         8.7752857634       19.0373787866        4.5933901095
  H         7.2330819028       11.3157241871        8.6865223073
  H         7.5605985016       12.4966842258       11.1296712827
  H        10.0666016709        9.2176448396        9.9913333986
  H         7.4000836615       15.4807374768        7.7997517876
  H         4.8972096227       15.6794966852       11.8113653759
  H         3.3993452323       10.7019447120       11.1731385632
     165
 i =     7450, time =     3725.000, E =     -5831.4618359683
  H         2.7255542250       -0.6191812724        8.1313157580
  O         2.2728676131        0.2545048903        7.7556285012
  H         2.6936747105        3.8943345605       12.1023445357
  H         2.3203810614        2.8797553577       10.9558306953
  O         3.0158164544        2.9928971313       11.7484406700
  H        12.0900343413       11.7730030918        7.4650648389
  O        11.4130017698       11.8426630044        6.6520253399
  H         8.4828013535        8.7973429378       11.3748486901
  O         9.3452656571        8.4738786125       11.8718749294
  H         5.4070144177       17.6167061699        6.3090537193
  H         5.8311877176       16.0962172303        6.1094376379
  O         4.9998379423       16.6889602183        6.4339267386
  H         9.9686671990       -4.1562277746       13.7423251044
  H         8.4027249924       -4.3990097284       14.1762758169
  O         9.3335397759       -4.8194507347       14.3448335916
  O        -1.6636457054        0.1578465997        6.2176117597
  H         9.4210473860        2.5495486869        9.5744101196
  H         9.5750734173        2.7468110658        7.8596785568
  O         8.9131173977        2.4445566033        8.6716711280
  H         7.3910357754       14.3434817793        6.9396700190
  O         7.4166644738       15.3861177776        6.7613307767
  H         4.1810355851       12.2520222771       13.4535397338
  H         5.9748412323       11.1440326326       12.9199111605
  O         5.2168492236       12.4623558621       13.6307476897
  H         7.5009258076        3.6330730900        7.7842061513
  O         7.3557629262        4.1373004820        6.8704850060
  H        10.0073732038       14.9819112843        7.5397289907
  O        10.9420808597       14.9044683149        8.0971840583
  H        14.9762890552       11.6945099674       12.7397797039
  O        14.9257946480       11.6739749995       11.6937317607
  H        10.6206333465        5.4835392732       14.9323072207
  O        10.1919509883        5.3658341618       13.9877704422
  H         4.8479344487        3.1898566502       11.6813274266
  O         5.8359765368        2.8261603828       11.8052728254
  H        10.9177771749       18.6786794079        5.6879125951
  H        10.9665786993       17.0110787481        5.6112246614
  O        10.9972880955       17.8184146282        6.2284107766
  H         6.3640041528        0.9937558506       10.6261528630
  H         7.0392755810       -0.3271869656       10.1823232052
  O         6.5670522046        0.4762754747        9.7466015628
  H        10.8969455734        2.7410400748       11.4065608760
  O         9.9208935047        2.3097933151       11.3615260784
  H        11.2925235999       11.8922639701       11.9013426656
  H        11.7790617056       12.5307631319       13.2482932845
  O        11.4149086377       11.6833906754       12.8912403593
  H         6.2044203899       12.1155277446        9.0952382449
  O         7.1503450769       12.3249556047        8.6353849434
  H        -2.0190821754       -0.4094704313       11.2855271976
  H        -0.4957005918       -0.0056558734       10.6125845236
  O        -1.0593578938       -0.7460073723       11.1264342670
  H         8.9091074322       13.5465529325       11.9526451829
  O         7.9461015581       13.0812035839       11.8206519906
  H        10.5859144017        4.2606444953       18.8749127857
  O        11.2251056946        4.9080663268       18.3506304357
  H        12.0953790807        3.2627646834        8.5778549083
  H        11.4538915742        1.7501278188        8.6661221629
  O        12.1725565713        2.3745136099        9.1372054941
  H        10.4024616360       15.4423376974       11.3224816042
  O        10.7114490319       14.4656039848       11.1211204004
  H         3.5198587706       15.0424168598       12.2697195375
  H         5.4637574162       13.2164487217       12.9808981888
  O         4.4563735344       14.8087518135       11.9116613831
  H        -1.0145850640        3.6896704330        7.0205528544
  O        -0.4522765365        2.9463421036        6.5847288850
  H         1.8699240434       11.6706985611       11.5237751444
  O         2.9209786493       11.6075000133       11.5673369525
  H        10.1788725882        5.5199122220        1.7830521350
  O         9.5098787357        4.8947791354        1.2999203556
  H        -1.0989871239       -3.6298920432        9.3553467269
  O        -1.6984596700       -2.8688211009        8.9523605314
  H        -0.8173044025        0.9195541955        8.5066124597
  O         0.0131863880        1.1011149483        9.1252165050
  H         4.7848774444       -1.0266766505        9.7720404530
  O         4.4817483237       -1.8863012189        9.3191061757
  H         2.3554601844       16.7902126052       14.1337608369
  O         1.6917292767       15.9974528496       13.9699850987
  H         9.5121778145       20.5676433613        5.2549409924
  O         9.5171437492       20.0018885883        4.3635909439
  H        10.8839801449        9.5972911483        8.8149971302
  O        10.5085292357       10.1888240026        9.5788347396
  H         9.9325725481        8.2979669242       16.0957885728
  O        10.2705413497        7.3352429844       16.2906125452
  H         2.5005497921       11.1300528024        8.0317772213
  H         3.0618825790        9.6907041788        5.9167728901
  C         1.6526134222       10.5442659795        7.4802152624
  C         2.2464131006        9.2756713870        6.6446520755
  O         0.5727497172       10.0387276627        8.5400338363
  O         2.8898890284        8.1875621086        7.6549321981
  C         1.2147617470        9.0592490760        9.3955331383
  C         2.4058177515        8.3384826393        8.9474567815
  C         0.9522238729        8.7488594904       10.8068695495
  C         3.1108971492        7.4714252300       10.0724302656
  S         2.1135091263        7.6806443021       11.6631857691
  H         0.8879225061       11.1098551124        6.7576134762
  H         1.3702130362        8.7114949211        6.0724254433
  H         9.1761055038        9.7779714026        6.9292234989
  H        11.1323367141        9.2250883786        5.2663654280
  H         7.3653416725        7.1719726034       13.3527830558
  H        15.0531813953        3.0507855701       12.9747890806
  H        14.1988623367        5.8486580531       12.8948741312
  H         5.2412244161        6.4648474611       14.4892522101
  C         9.0626276415        8.9630912245        6.1133372011
  C        10.3955167608        8.3154214215        5.5721960089
  C         4.5050658298        7.0337593584       10.0532426887
  C        12.8227789012        6.2496678117        9.1723955564
  S         5.8049402196        7.4092505278        8.6866201054
  S        14.3167928685        6.5116240409        7.9472152744
  C         5.1418566207        6.2710850837       11.2257946543
  C        13.3972699847        5.7478482072       10.3940049742
  O         8.3025479828        7.7846661276        6.9013859266
  O         4.5242354032        6.0648150157       12.5033071782
  O        12.6395948265        5.2695608982       11.5370330368
  C        15.5403639459        5.6201259986        9.0558687641
  C         7.0962348649        6.4339614613        9.6564423000
  C        13.5270650967        4.8310963561       12.6942469316
  C         5.5194867887        5.7132053702       13.6362430039
  C        14.8717204413        5.2431168515       10.2428032750
  C         6.5923853427        5.9447584282       10.9356651793
  C        14.4813981878        3.6632868789       12.1250558183
  C         7.1060494248        5.9795639924       13.3387463992
  O        11.2491988757        7.6618720267        6.7138807774
  C         9.1173625343        7.1660219752        7.9752925190
  O         7.4968171901        5.3766249882       11.9706706987
  O        15.4820545118        4.3575833409       11.2022885019
  C        10.6261495617        7.0884465895        7.8897914461
  C         8.4563483862        6.4973457414        9.1441154628
  C        11.3591267956        6.3710656922        8.9251972928
  S         9.9713869517        5.8163451920       10.2126871952
  H         8.3640680695        9.3690943793        5.2536982884
  H        10.2760450914        7.5485731170        4.6865736640
  H        13.8467426606        2.8415192183       11.4946167960
  H         7.6937884239        5.3876673435       14.1918913794
  H        12.7615690300        4.5636410209       13.5336051861
  H         5.3453958180        4.5745773594       13.8919564519
  H        16.6153706267        5.4100802191        8.7133369888
  H         0.0682451748        9.3377110591       11.3885777655
  O         6.5438178195       10.2237749987       12.6625033074
  O         6.1939556887        9.8244201083       11.3012364855
  H        10.7602399775       14.4632464954       10.0331279403
  H        10.5049939515        6.1917280398       13.4563407682
  H        14.5205786482       12.5906673573       11.4738175926
  H         9.2932772349        9.1184276898       12.7148091723
  H        11.7180646457       14.6630065517        7.4038838698
  H        10.5544741441       11.9004379805        7.2410508694
  H         1.7688984336       15.5929414415       14.9161863886
  H        10.3983276569        7.2441806763       17.2745598802
  H         6.5477793368        3.5327276041       11.8113369432
  H         9.5692639755        2.6898512096       12.2369410356
  H        12.1661235081        4.6077646381       18.6741867836
  H         8.7615536562        4.8964884263        2.0193609749
  H         3.9368157036       -2.3954222230       10.0232736090
  H         0.5373685715        3.1839508931        6.8485241419
  H        -0.8456649981       -0.4944052940        6.2319217294
  H        -1.2645453532        1.1855583224        6.3085146228
  H         6.8719751850        4.9840054139        7.1918532040
  H         3.0195642586        0.8601855638        7.4611007402
  H        -1.3179040839       -2.0231936436        9.4295334191
  H         0.7937833319        0.9525446704        8.4900344640
  H         8.6418151559       19.5203024468        4.6098606284
  H         7.8195322680       11.7194334987        9.1250845466
  H         8.1717471558       12.2756765386       11.2165251946
  H        10.5052302254        9.5724708407       10.4560692590
  H         7.6077331780       15.6706869414        7.7921499305
  H         4.7770886583       15.8028629797       11.9051886395
  H         3.1290565953       10.6023524994       11.7402148906
     165
 i =     7500, time =     3750.000, E =     -5831.4410219982
  H         2.9566615464       -0.5411318031        8.2352372822
  O         2.3629493903        0.1049359542        7.6293687028
  H         2.7854609565        4.0805813875       12.2119577103
  H         2.2455514922        3.0492245751       11.1608064229
  O         3.0458330160        3.1017526258       11.8215635866
  H        12.2165432318       12.0725129603        6.8429493031
  O        11.2635970797       11.7887062932        6.6200669734
  H         8.4458880897        8.5261265982       11.5893274618
  O         9.4438786967        8.4699584957       11.9819264720
  H         5.3928757719       17.7101818051        6.6419979748
  H         5.7748608760       16.1286646685        6.4145090807
  O         4.9785901415       16.7757738812        6.3311563197
  H        10.3104319499       -4.3956761858       14.1634296342
  H         8.6106537384       -4.2593452653       14.1119211761
  O         9.3945903916       -4.9644676790       14.2955276148
  O        -1.6847963417        0.0566660494        6.0635107410
  H         9.1062416772        2.6469409543        9.6221788987
  H         9.6414081920        2.5932357861        8.0171622853
  O         8.7757413927        2.5550624962        8.6010410633
  H         7.0062347745       14.5233307471        7.3761329496
  O         7.5347600076       15.2407356883        6.8445215922
  H         4.4717279411       12.1479215306       13.6244610819
  H         6.2475822632       11.3708913655       12.8489597349
  O         5.4204387038       12.4192201292       13.4884532685
  H         7.8407641506        3.8706983289        7.6551148398
  O         7.3362571927        4.0677443895        6.7527311942
  H        10.0445153011       14.8771011185        7.5354101418
  O        10.9653471905       14.9561070721        8.1113634518
  H        14.7301888353       11.9362534588       12.7359270052
  O        14.9095504756       11.7498229203       11.7384274363
  H        10.0582860594        5.3978378954       14.8229689123
  O        10.3914569724        5.3468855582       13.8986132298
  H         4.8651005164        3.0397215205       11.2068070006
  O         5.6680916255        2.7411305341       11.7549218317
  H        10.7415798204       18.3899837206        5.4695744256
  H        11.2910502727       16.7819299653        6.0210500329
  O        11.1104684618       17.7839253206        6.2776093241
  H         6.9579871401        0.9815951692       10.5298846614
  H         7.4062087424       -0.4643965344       10.0473085504
  O         6.6823190432        0.2671694548        9.8280382797
  H        10.6709923100        3.0642055160       11.1102898725
  O        10.0227386892        2.2888565538       11.3914361448
  H        11.8104419198       11.9337846602       12.0023931795
  H        11.4664005522       12.7119803796       13.4540986843
  O        11.4879834174       11.7434778909       12.9811891461
  H         6.4450717681       12.3753417703        9.5159805907
  O         7.2874239796       12.3568712621        8.8513032628
  H        -2.1103765637       -0.5164575768       11.0675761176
  H        -0.7141878819       -0.1037004485       10.2873078331
  O        -1.0685173836       -0.6569663322       11.1260012902
  H         8.6113202859       13.7255018657       11.9540073246
  O         7.9165359715       12.9855676603       11.8901405305
  H        10.5134733214        4.5708460973       18.9198172190
  O        11.2994514401        4.8561121884       18.3137921092
  H        12.0465580294        3.4792958273        8.9315556736
  H        11.9580757518        1.8949508810        8.5232236496
  O        12.2784263106        2.5179375436        9.2900919507
  H        10.6656556973       15.5056247837       11.1680075896
  O        10.8977315678       14.4991351933       11.1142002677
  H         3.4345847568       14.8655202552       12.2712142557
  H         5.5218919951       13.2715442127       12.9055438712
  O         4.4332922123       14.9187143508       11.8787012039
  H        -1.3735609825        2.7350605989        7.2987949536
  O        -0.5666486693        2.9066253876        6.6285769337
  H         1.6489414212       11.6166687548       11.5200756155
  O         2.6864321433       11.6283695180       11.4754298152
  H        10.1275110604        5.6240905807        1.8539334101
  O         9.4700838036        4.9725368357        1.3942239153
  H        -1.1552252157       -3.6608310677        9.1350980124
  O        -1.8317274899       -2.9885070458        8.7298499901
  H        -0.1844216977        1.4258474624        8.3748721860
  O         0.0888128177        1.2065428247        9.3515143238
  H         4.7460625388       -1.1646229955        9.8423586268
  O         4.4734632842       -1.9839798111        9.2184898141
  H         2.4922575779       16.2724619132       14.6023595131
  O         1.6336328711       15.9979456698       14.0863981885
  H         9.6708442101       20.6967280577        5.2386107841
  O         9.5332475139       20.1552168539        4.3456025665
  H        11.1606289148        9.5137603095        9.0948541884
  O        10.5794249832       10.2573494133        9.5563500297
  H         9.7754572569        8.2439366357       16.1603243201
  O        10.2615992508        7.3626261901       16.1703420333
  H         2.6379437899       10.8794323529        8.1802496699
  H         2.7870813249        9.4431268061        5.8552198590
  C         1.6817803056       10.5185215517        7.5592524736
  C         2.0955987800        9.1367385805        6.7390848391
  O         0.6364901070       10.0750705233        8.6282208365
  O         2.9199060148        8.2498901293        7.6849648973
  C         1.1894845736        9.0648832996        9.5261602204
  C         2.3722732183        8.2387369148        8.9986882402
  C         0.8443609221        8.9202359595       10.9349737310
  C         3.1780331446        7.5524476070       10.1233422462
  S         2.1744887650        7.7625971812       11.7018205419
  H         1.1062350440       11.3268343672        6.8587127469
  H         1.1301193094        8.5518470342        6.3742963684
  H         9.0853903576        9.7960963004        6.6684436450
  H        11.1092570654        9.1817077919        5.1589022169
  H         7.0817605962        7.1523012089       13.5979328802
  H        15.0424063243        2.9936718103       12.8708834356
  H        14.0629542341        5.7668780946       13.0544037798
  H         4.9679922774        6.0038357099       14.6258477888
  C         9.0365031618        8.8316963105        6.0540767118
  C        10.4350751304        8.2568588211        5.5316805732
  C         4.5254146238        7.0819277826       10.1277939596
  C        12.8192579673        6.3935173786        9.2311814279
  S         5.7059208769        7.2594813272        8.6735344864
  S        14.1699905849        6.5544101977        7.8317900393
  C         5.2351125709        6.4757536012       11.2429509486
  C        13.4051528561        5.5924488048       10.3570849919
  O         8.2274518077        7.7894272871        6.9414850282
  O         4.5606117881        6.1870270221       12.4593214891
  O        12.6182577877        5.3368826007       11.5079636944
  C        15.3531785033        5.6109742783        8.9025827438
  C         7.1610287188        6.4583630330        9.6349183575
  C        13.5138244119        4.7200748184       12.7596567084
  C         5.3969838304        5.4986067078       13.6715997086
  C        14.8843458090        5.1907585835       10.1917493597
  C         6.6466582689        6.0539077001       10.9434872004
  C        14.4510333526        3.6671515932       12.0781430827
  C         6.9836231886        5.9412495959       13.4520491562
  O        11.2942909954        7.6767108143        6.7177427162
  C         9.0251177691        7.1101906072        7.8466389034
  O         7.4273876926        5.3942480014       11.9961014171
  O        15.5640063861        4.4946861206       11.2314300201
  C        10.4844994330        7.0916195076        7.7453715298
  C         8.5808394972        6.3899873247        9.1317621150
  C        11.2155855082        6.4405134131        8.8791415101
  S        10.0042692295        5.8530210772       10.1403552568
  H         8.3461107476        9.0035447926        5.1222533581
  H        10.3223998478        7.4506871653        4.6759170699
  H        13.8307806725        2.9183204046       11.3661986430
  H         7.7418009560        5.3185638924       14.1363016648
  H        12.6859070853        4.3519354153       13.4950280418
  H         5.2464249347        4.3559414416       13.5566779937
  H        16.4028753551        5.5452245404        8.4586392858
  H        -0.1376580551        9.3842636569       11.5195555855
  O         6.5046792970       10.2271628451       12.7704628133
  O         6.2602101222        9.9155404313       11.4318796688
  H        10.6559594667       14.3107409002       10.0641105752
  H        10.0512392959        6.2703606182       13.5462751334
  H        14.5941414828       12.6605025598       11.3208255190
  H         9.2594617899        9.0433355096       12.8816350496
  H        11.6712969191       14.4564079061        7.5170609970
  H        10.8176633455       12.0760417862        7.5218716507
  H         1.2766708761       15.3173375099       14.8215003136
  H        10.4928484149        7.1790282136       17.1806655634
  H         6.4361670595        3.4428392043       11.7359511707
  H         9.4569364481        2.8434145303       12.1215933014
  H        11.9938937829        5.1791090429       19.0137746540
  H         8.8390572671        4.7510651865        2.1857369892
  H         3.9472236109       -2.6146801013        9.7910435556
  H         0.1907766421        3.2726348875        7.2312045180
  H        -0.7830457835       -0.4332257738        5.8488474370
  H        -1.5835442254        1.0162238117        5.7006864114
  H         6.7288426948        4.8704562290        7.0342669221
  H         3.1477754800        0.5080311175        7.0467421452
  H        -1.9408725273       -2.3518240690        9.5185179239
  H         0.9971526761        0.8111498049        9.0802297611
  H         8.8162504697       19.5309276076        4.8517320644
  H         7.8506835470       11.5237766395        9.2280112324
  H         8.4325070058       12.2700169042       11.3199597488
  H        10.2396677693        9.8213487466       10.4700067708
  H         7.3690820013       15.9787291813        7.6283133981
  H         4.7424138698       15.8013376370       12.2387356286
  H         2.9755776238       10.6538083956       11.5810555706
     165
 i =     7550, time =     3775.000, E =     -5831.4788257897
  H         3.3530952067       -0.6302274544        7.8073256808
  O         2.5198719197       -0.0858413546        7.5263791897
  H         2.9414331897        4.2536652621       11.7842433631
  H         2.1151659660        3.0450477772       11.3797411482
  O         3.0023455865        3.2391858734       11.8887768001
  H        12.0545543872       11.7029195907        6.2613796086
  O        11.0452385497       11.7575668711        6.5590769814
  H         8.4644777009        8.3728791269       11.8216205260
  O         9.4770609582        8.4342498845       12.0090649806
  H         5.3911354488       17.6460340729        6.6833490099
  H         5.5702357743       16.0865318942        6.1492673568
  O         4.8924367995       16.8639961012        6.2447018878
  H        10.3958058731       -4.6357790591       14.1385443054
  H         8.7656281468       -4.3467854484       14.1265740390
  O         9.4684459278       -5.0580774088       14.3492076886
  O        -1.7081136394       -0.0232711135        5.8832584256
  H         8.8002528430        2.3819464162        9.4997459151
  H         9.5905530839        2.5181159325        8.0486621217
  O         8.6928023307        2.6582393428        8.5089857380
  H         7.5725574833       14.2149226834        7.5945121325
  O         7.6730763144       15.0836587789        7.0085368005
  H         4.4664658817       12.3064629222       13.2920103969
  H         6.1493885023       11.0695738294       13.0255479266
  O         5.4770041690       12.5663795576       13.3733035514
  H         7.7913393055        3.7267085557        7.4079853127
  O         7.2716524093        4.0691268301        6.5528525423
  H        10.0032726421       14.7213333642        7.8075253413
  O        10.9442715228       15.0121090668        8.0759618492
  H        14.3846052459       11.7049451218       12.7079590021
  O        14.8038982273       11.8929305654       11.7851841079
  H        10.4504486770        5.9591017082       14.6759358023
  O        10.5158774595        5.2997838550       13.7803841163
  H         4.7222973089        2.8500940773       11.4739435427
  O         5.7028063481        2.6053448710       11.6950002298
  H        10.7956201437       18.1752310308        5.5196893430
  H        11.0089014365       16.6922922154        6.4535350462
  O        11.2222446310       17.7194626103        6.3467020046
  H         6.9385917411        0.8608146158       10.5050482173
  H         7.3424559315       -0.6661550704       10.4780545442
  O         6.8215092327        0.0372723662        9.8553332818
  H        10.9419093649        2.7615631113       10.9719129392
  O        10.0827329518        2.3777259690       11.4336220030
  H        11.6563888892       11.3998897855       12.1298471009
  H        11.0666818900       12.7399514840       12.9080643067
  O        11.6230666428       11.8663321522       13.1089471333
  H         6.4762087855       12.4238518049        8.7991376292
  O         7.4976524172       12.3544618224        9.0638456483
  H        -2.2071631572       -0.5493431101       11.1249558105
  H        -0.8187958702        0.1923170445       10.5013714698
  O        -1.1391344933       -0.6057093317       11.0783589501
  H         8.7953679174       13.5202691879       12.1603472192
  O         7.9568503527       12.9206101508       12.0049551913
  H        10.4732351011        4.8689826645       18.9449967606
  O        11.3190661791        4.8650469782       18.3321152660
  H        11.8770533446        3.3846843338        8.8255663899
  H        11.8367380804        1.8526278243        9.2507782690
  O        12.3770301677        2.7252601781        9.4218485478
  H        10.8704035376       15.4806309693       11.4127046051
  O        11.0511770564       14.4769126228       11.1016882837
  H         3.4464719247       15.1824114899       12.3575959672
  H         5.7200356326       13.2742517910       12.6622959898
  O         4.3452179991       14.9406481421       11.9359090837
  H        -1.6959526230        2.9594224343        7.0170957728
  O        -0.7061855606        2.8515722823        6.7137258073
  H         1.5944961756       11.7419529241       11.5395290119
  O         2.6032706934       11.6637874461       11.4036781116
  H        10.0923691218        5.4754989854        2.1182073137
  O         9.4581417790        5.0721092473        1.3946580841
  H        -1.0213421109       -3.5642393493        8.7302785820
  O        -1.9066696050       -3.0734094010        8.5617879993
  H        -0.1908523150        1.5227351939        8.6606580687
  O         0.2973378707        1.3203889538        9.5587377271
  H         4.8256297337       -1.1285582206        9.5544700130
  O         4.4085516841       -2.0362043334        9.2076472929
  H         2.3478450739       15.8040451766       14.8840038471
  O         1.5962737060       15.9778870246       14.1759147511
  H         9.7816893442       20.5514960685        5.4343466180
  O         9.5051134672       20.1694439669        4.5148719573
  H        11.5481280154       10.0539270297        9.4152665181
  O        10.5718380917       10.3232730807        9.6121799116
  H         9.8399009388        8.3422444296       16.2986001375
  O        10.2420003347        7.3662170021       16.0306201139
  H         2.5969777858       10.8314553664        8.2460228526
  H         2.5948224815        9.2790675935        5.8521771288
  C         1.6283971340       10.4664553163        7.6064826780
  C         1.9573483669        9.1406553375        6.8129310270
  O         0.6101282286       10.0989628281        8.7278140315
  O         2.9158363830        8.2547920751        7.7511470596
  C         1.2745281829        9.1365970250        9.5578673257
  C         2.4518820488        8.3291999918        9.0656720337
  C         0.9635007425        8.8552242064       10.9244287620
  C         3.1866762546        7.6681243852       10.2398877247
  S         2.1378723250        7.8584291564       11.8153538014
  H         1.1526717242       11.3114726119        6.8622614934
  H         0.9397072086        8.5646264757        6.6288883002
  H         9.1256776331        9.6732458292        6.6876148331
  H        11.0275998826        9.2768659175        5.1123827482
  H         6.9323654380        7.0337262088       13.5870373425
  H        15.2422270252        3.2706126549       12.9402191932
  H        13.7852158632        5.4775539636       13.4358626765
  H         4.9602544071        5.5674108177       14.6230860320
  C         8.9480246136        8.7448241350        6.0687588912
  C        10.4563243350        8.2998490877        5.5041987800
  C         4.5228635613        7.0932874712       10.1911940695
  C        12.7414244579        6.2046155813        9.0997590415
  S         5.6484305412        7.1117921893        8.6038363090
  S        13.9238038268        6.5711788821        7.7829392751
  C         5.2626311388        6.5059975607       11.2900317560
  C        13.2914331044        5.6064133602       10.3191428411
  O         8.1183215997        7.7132011589        6.8981108575
  O         4.5445549727        6.2732905009       12.5548327791
  O        12.5944650737        5.4128417760       11.5419515531
  C        15.2772665606        5.5868297075        8.7733207998
  C         7.1529251726        6.5154342779        9.6678965622
  C        13.3957150449        4.6353702519       12.6422277079
  C         5.3426687283        5.4046399160       13.5385494980
  C        14.7290297054        5.2322969484       10.0794251371
  C         6.7622948086        6.1783389971       11.1128063217
  C        14.5725674582        3.6808083484       12.0367508397
  C         6.8424251604        5.8223900835       13.4573323683
  O        11.4125365569        7.7521545372        6.6475263742
  C         9.1187094740        7.0707762211        7.7198122385
  O         7.4678902743        5.4349982047       12.0671832275
  O        15.5184462176        4.5771428444       11.1586198992
  C        10.6354693539        7.0628871823        7.6572852899
  C         8.5757904481        6.4848417179        9.0349105553
  C        11.2661907509        6.6212579763        8.9475783992
  S        10.0378943171        5.8249947340       10.1362017393
  H         8.2685007637        9.0550917602        5.1672139421
  H        10.3987626445        7.4503509829        4.7126179659
  H        14.1540208481        2.7524700743       11.4157903208
  H         7.5683282344        5.2898782672       14.2426221171
  H        12.5174742701        3.9965097911       13.0739451144
  H         5.2872859276        4.3217460978       13.1703236822
  H        16.3472837513        5.5779904392        8.3809474847
  H         0.1577830969        9.4545022485       11.6389939865
  O         6.5947798797       10.1118158018       12.8931491442
  O         6.3452913013        9.9478570424       11.4682778118
  H        10.9921566974       14.5511183027       10.0619635081
  H        10.2306873569        6.0518267771       13.1173074299
  H        14.5853843002       12.8929810640       11.6289006797
  H         9.3603556069        8.9799620582       12.9690318863
  H        11.5040428718       14.4640811474        7.3701038008
  H        11.0708303311       11.2581153581        7.4617001313
  H         0.8849765354       15.3414188857       14.5660249423
  H        10.3973128519        6.8624472236       16.9449220708
  H         6.3376121652        3.2843217191       11.2148614908
  H        10.0569729053        3.0302647049       12.2477638708
  H        12.0002105232        5.4802591125       18.8052812253
  H         8.8158739075        4.4464418193        1.9209076691
  H         3.7110052574       -2.3595080944        9.9647673183
  H        -0.2122911030        3.5389450010        7.3062061846
  H        -0.9468736941       -0.6627013436        6.0137461022
  H        -1.2783251510        0.8765165092        5.7005440305
  H         6.9051873570        4.9875816697        6.8931897852
  H         3.0886963912        0.8441925711        7.3247619851
  H        -1.8639038376       -2.4424510746        9.4226537778
  H         1.0844062688        0.7041142959        9.1734779740
  H         8.5652113203       19.8118744085        4.9131562268
  H         7.7414991495       11.3897079407        8.7929546716
  H         8.2340698160       12.2735718539       11.2607097040
  H        10.1521850209        9.4959480952       10.0935860007
  H         7.9159479153       15.7295935468        7.7478119878
  H         4.8983303430       15.8850397517       11.7857231337
  H         2.7452549648       10.6602887474       11.1477942583
     165
 i =     7600, time =     3800.000, E =     -5831.4920589918
  H         3.2853556755       -0.8879732988        7.9805095531
  O         2.6400316028       -0.1921407738        7.4788119237
  H         2.6445459037        4.3074839298       11.5317603081
  H         2.5373562933        2.7993308688       11.2000216995
  O         2.9541981139        3.4089453006       11.9363454973
  H        11.6457753341       12.0225653934        6.0303489236
  O        10.7762665993       11.6603618096        6.4618974247
  H         8.5292433173        8.6643542692       11.5787428436
  O         9.4516860643        8.3199690867       11.9383135735
  H         5.3814329149       17.7401801099        6.0183058627
  H         5.3485932566       16.0389560519        5.9868105574
  O         4.8174381348       16.9113952333        6.2236443280
  H        10.2041445618       -4.2659395394       14.6296258832
  H         8.6302650940       -4.7267284822       14.2822614675
  O         9.5921068684       -5.0530268494       14.4670816347
  O        -1.7174403783       -0.1094430735        5.7430999604
  H         8.9548436181        2.8516240232        9.4222531863
  H         9.5692047854        2.7935475805        7.9219545964
  O         8.6723375439        2.6686936261        8.4732357427
  H         7.7391784189       14.0141657957        7.6575680453
  O         7.9212768668       14.9073226153        7.1560206539
  H         4.4626643043       12.7467366847       12.7871808907
  H         6.0142276443       10.9998887213       13.1699444469
  O         5.3977551608       12.6476316621       13.2981818803
  H         7.6081590632        3.7267393462        7.2049024759
  O         7.1584100728        4.1450611976        6.3263781701
  H        10.0218042589       14.7384956638        7.5961163303
  O        10.8763820535       15.0786424058        8.0344669885
  H        14.0292792935       11.7842210789       12.6695778498
  O        14.6618447137       12.0012324049       11.8605458984
  H        10.7238172817        6.1364120230       14.3194088611
  O        10.5696259042        5.2892574695       13.6336833375
  H         4.8141346410        2.7945943487       11.5933039874
  O         5.8206742847        2.4860295745       11.5718044312
  H        10.7685404492       18.0064270132        5.6577456947
  H        11.2401568666       16.6486505275        6.5124864802
  O        11.2572349794       17.6612408731        6.4823806832
  H         6.2164346075        0.5605006305       10.1245991322
  H         7.0739446159       -0.6282596093       10.8736933432
  O         6.9695906640       -0.1335893771        9.9742402008
  H        10.9876211480        2.8121502657       10.8938365441
  O        10.1872708663        2.4926693240       11.4908326873
  H        11.3802117877       11.0505508382       12.8264299860
  H        11.4797588227       12.6217806201       12.4342107310
  O        11.7291575328       11.9404894743       13.1407364887
  H         6.6515796259       12.0756181782        9.1678575378
  O         7.6542962651       12.2926439252        9.1645169594
  H        -2.0461705124       -0.0638527998       11.2601489528
  H        -0.5175030425        0.1481047318       10.7262695959
  O        -1.1675177095       -0.5880761707       11.0334219805
  H         9.0686975335       13.1738750206       11.8876595067
  O         8.0765211657       12.8691659808       12.1023287799
  H        10.8520121686        4.6463368566       19.2673935447
  O        11.2504094223        4.9834857313       18.3562042527
  H        12.1909177468        3.3598881232        8.6163193555
  H        12.6467129159        1.9516220383        9.1412995913
  O        12.3396406544        2.8595552071        9.5452616337
  H        10.4435429633       15.2316906792       11.4944459906
  O        11.0865525268       14.4859265811       11.1016150198
  H         3.5998505028       15.4252961952       12.6827949186
  H         6.1798244828       13.1917700143       12.8410404129
  O         4.1946331727       14.9264023091       11.9564653859
  H        -1.5690722863        2.9396059139        6.1409018319
  O        -0.8633160146        2.8146095309        6.8703457263
  H         1.6925031617       11.8096102391       11.6113354030
  O         2.6492399822       11.7669287157       11.3370520376
  H         9.7121938836        5.1615602440        2.3691753710
  O         9.4733848305        5.1642977273        1.3685300866
  H        -1.0333164204       -3.7386503244        8.8196966877
  O        -1.8813101805       -3.1524515123        8.4940214867
  H        -0.0842652498        2.0176727270        9.0817499421
  O         0.5564618474        1.4083111279        9.6747190079
  H         4.8712241350       -1.2019525527        9.5646948119
  O         4.3543168090       -2.0171746861        9.2148831307
  H         1.9358544202       15.6424874812       15.1356750358
  O         1.5813857636       15.9539038789       14.2232763896
  H         9.8752270950       20.0331956949        5.7360004228
  O         9.4752238972       20.1030685684        4.7577872394
  H        11.3833334224       10.9746225892        9.7761939955
  O        10.5570627116       10.3512666709        9.6687734742
  H         9.8868184384        8.2368036349       16.0506237467
  O        10.2544701032        7.2992347170       15.9105108239
  H         2.4465079359       11.2112700125        7.9720853587
  H         2.5883215128        9.2243788832        5.8726859168
  C         1.5158426716       10.5159268681        7.5634928953
  C         1.9535498831        9.1443273996        6.8421920579
  O         0.6145955828       10.1320504055        8.7694441801
  O         2.9002982895        8.2594395245        7.7952366904
  C         1.2323620549        9.1513395398        9.6421891638
  C         2.5308306849        8.4759686631        9.1699785174
  C         0.8632376126        8.9794456150       10.9932031535
  C         3.2117195255        7.6973786495       10.2698952272
  S         2.1718843116        7.8753570254       11.9193378754
  H         0.7583361201       11.1133869757        6.8102477606
  H         0.9574763738        8.5394993759        6.6880006268
  H         9.1274079305        9.7203602824        6.7151571969
  H        10.9814678197        9.2900744994        5.0569624348
  H         7.1423955665        6.8455380653       13.8760487746
  H        15.3895898967        3.4997248819       12.8481077343
  H        13.6746028674        5.2261243385       13.4658941017
  H         4.8144492685        5.4721657053       14.5404832467
  C         8.9744651215        8.8423324822        6.0421215243
  C        10.3427876825        8.3808037193        5.4858961021
  C         4.5730635245        7.0406180793       10.1581786596
  C        12.5869473155        6.1876989428        9.1101200737
  S         5.6625214189        7.0198436791        8.6347762243
  S        13.8521950382        6.4946581955        7.7399147397
  C         5.2496435595        6.4887997287       11.3037414075
  C        13.2583281560        5.6563672813       10.2622998408
  O         8.3360284579        7.5195005952        6.7148831671
  O         4.5575696482        6.3304008386       12.5702879357
  O        12.5819183586        5.4109028568       11.4933990532
  C        15.1463627560        5.6862789918        8.6820970056
  C         7.1717784910        6.5187217957        9.6648908170
  C        13.3047185259        4.5181070230       12.5771038519
  C         5.3363183501        5.3240376730       13.5075731635
  C        14.6769921717        5.2724578494        9.9845729097
  C         6.7076438727        6.1119782042       11.0680549482
  C        14.6300636200        3.7758875298       11.9729637111
  C         6.9332088683        5.7056816948       13.5587016683
  O        11.2671109636        7.7861854726        6.6369597398
  C         9.0940633929        7.0783588550        7.8778691685
  O         7.5648456198        5.6324660246       12.0619522790
  O        15.5061936884        4.6468951220       11.0317226010
  C        10.5541354933        7.2339077867        7.8052582744
  C         8.5503030087        6.4823499590        9.1689658357
  C        11.1651069583        6.4779004576        8.8483033094
  S         9.9616123416        5.8519832386       10.0765597718
  H         8.2319177536        9.1411761461        5.1808489488
  H        10.2058550924        7.4894445192        4.7605885652
  H        14.3833696832        2.8132954560       11.3452139810
  H         7.6251697522        5.0308180141       14.2424766072
  H        12.4607260385        3.7857195866       12.9462304953
  H         5.2301215629        4.2748665802       13.0648248675
  H        16.1718898120        5.5054799544        8.2180966666
  H        -0.0746220931        9.4720359820       11.6102616698
  O         6.6693257139       10.0111080461       12.9643691433
  O         6.4729302237        9.9167094872       11.5094520822
  H        10.7707709434       14.3887176987       10.1436671772
  H        10.5469299470        5.8475231121       12.7281351090
  H        14.2450625676       12.8698123993       11.5109128985
  H         9.5167224830        8.9251675251       12.8339068416
  H        11.5434195322       14.5132471476        7.4921109323
  H        11.1537176911       11.1764041556        7.3225973596
  H         0.7715731525       15.3005183450       14.0763800939
  H        10.2964227053        6.8767248549       16.8632177717
  H         6.2116385076        3.0806901909       10.8515761162
  H        10.1833519407        3.0972085222       12.3058273627
  H        12.2106563207        5.3205842101       18.5773048806
  H         8.9053888253        4.3243093532        1.1451244290
  H         3.7032059602       -2.3629074908       10.0435961172
  H        -0.3236751475        3.7134818400        6.8763746077
  H        -1.3143580862       -0.9033349275        6.3296684055
  H        -1.1526889900        0.7507186954        6.0581131998
  H         6.8486783565        5.0737552167        6.6445550864
  H         3.3718518438        0.3889045964        7.0596457299
  H        -1.7152332884       -2.2538317011        9.0011063579
  H         1.1596198536        0.9105114908        8.9267227258
  H         8.5209621958       19.8477478983        5.0646454449
  H         8.1094405023       11.6198249334        8.5359413277
  H         7.8466347666       12.3671485115       11.2023654029
  H        10.6150639332        9.7053987303       10.4747920198
  H         7.4885090709       15.6122718828        7.7803103845
  H         4.9857546863       15.5548897785       11.7054956209
  H         2.7984122120       10.7732732279       11.1554599695
     165
 i =     7650, time =     3825.000, E =     -5831.4767804356
  H         3.3242499376       -0.7607554294        8.1993504418
  O         2.6721838038       -0.2919449352        7.4858953427
  H         2.3819305614        4.3026254771       11.4661735448
  H         2.4935639788        2.6706996196       11.5532560383
  O         2.9958494382        3.5230098852       11.9039921869
  H        10.6127912010       12.4255502994        5.8741227427
  O        10.5248804790       11.5267552778        6.3772187960
  H         8.5749520581        8.8957744964       11.5593142418
  O         9.4326433945        8.2939537536       11.8395020324
  H         5.1443634369       17.8680000876        5.9030987681
  H         5.4440006942       16.2103227066        5.8604461917
  O         4.7962693787       16.9115163856        6.1990533166
  H         9.8620935227       -3.9836291612       14.9350370676
  H         8.7036215044       -5.1211181997       14.3261381379
  O         9.6988334666       -4.9859735179       14.6346723556
  O        -1.7301314885       -0.2179406145        5.7428134673
  H         8.9841630874        3.1002205527        9.3940299296
  H         9.5874598814        2.5489539790        7.9771478963
  O         8.6635062943        2.7252530210        8.4263867925
  H         7.8772575974       13.8988187481        7.8779310422
  O         8.1904369540       14.6970563529        7.2868686190
  H         4.9593792480       13.0756732588       12.4632911139
  H         6.0793857306       11.0700205473       12.9901672398
  O         5.3343778502       12.5266539613       13.2497566825
  H         7.3830436543        3.7713066578        6.9936183429
  O         7.0013634710        4.2291499053        6.1345465342
  H         9.8202523564       14.8623220592        7.7492828929
  O        10.8276062619       15.1264210379        7.9843177169
  H        13.9483776908       11.8688574278       12.7796011284
  O        14.5501953149       11.9552101618       11.9535340006
  H        10.0541756489        5.5259462059       14.2996937548
  O        10.5926040620        5.3008529833       13.4684147706
  H         5.0024130513        2.9736471419       11.2904561977
  O         5.8966586933        2.3756167461       11.3913857553
  H        10.6898423578       17.4358158445        5.6816396071
  H        11.2384930073       16.7877518004        7.1116315512
  O        11.2105421878       17.6612446385        6.5717016525
  H         6.7015304048        0.7617434704        9.9980291623
  H         7.5541117382       -0.3054549748       10.9766124277
  O         6.9558135922       -0.2186102045       10.1427654971
  H        11.0028600845        2.9286499713       10.8969255377
  O        10.2614948324        2.5878052416       11.5573117870
  H        11.0933741282       11.2624561236       13.0034014938
  H        11.9037790317       12.5066792547       12.2578131377
  O        11.8263239824       11.9721816257       13.1584410557
  H         6.8627226656       11.7178263190        9.3173237467
  O         7.7959174010       12.1681076194        9.1787292642
  H        -2.1173597296       -0.2545210784       10.8657117423
  H        -0.6788357993        0.3629024199       10.4225990931
  O        -1.1210394047       -0.4618821974       10.9039135941
  H         9.0853290900       13.2653314899       11.7721409069
  O         8.2504547057       12.7989036417       12.1421644825
  H        11.0866795782        5.2986204830       19.4265007642
  O        11.1637196740        5.1446961902       18.4054919970
  H        12.7549457544        3.4630519834        8.7891622828
  H        12.6830840390        1.9620331820        9.3332526158
  O        12.3231454822        2.9202909826        9.5857789204
  H        10.7590727610       15.4838143396       11.4515617010
  O        10.9078248098       14.5104890026       11.1140052793
  H         3.3651161068       14.8328809381       12.8073847271
  H         6.2510603529       12.9300996879       13.5264232721
  O         3.9742028153       14.9800046754       11.9692818457
  H        -1.9153442609        2.8929073643        6.4704185815
  O        -0.9907665047        2.7906121732        7.0161645658
  H         1.7496517353       12.0248565437       11.5712246263
  O         2.7375039418       11.9156857537       11.3031972413
  H         9.3636171575        4.8584597373        2.3033143392
  O         9.5109350974        5.2072700910        1.3385576809
  H        -1.4568675771       -3.9424060640        9.0287021612
  O        -1.8211046296       -3.1484271995        8.4679921383
  H         0.6541171215        2.5012638351        9.4813455177
  O         0.8730585298        1.5063194087        9.7057340943
  H         5.1414246923       -1.5429734223        9.7192309209
  O         4.3230436760       -1.9989463632        9.2171945581
  H         1.2625933539       15.5808326609       15.1732848614
  O         1.5763728092       15.9127437281       14.2241446610
  H        10.1836151278       20.0858044107        5.7708109692
  O         9.5156483980       19.9656883535        5.0017127905
  H        11.1855294390       11.2354711239        9.8298455351
  O        10.5451492430       10.4081554125        9.7139300235
  H        10.1204293436        8.1531191706       15.7019684866
  O        10.2925464657        7.1513205082       15.7933346640
  H         2.3441274374       11.2069775121        7.7383867242
  H         2.7491826381        9.4353219568        6.0433035611
  C         1.3813142369       10.4943041260        7.5068613769
  C         1.9772266153        9.1197388963        6.8616004209
  O         0.5250352163       10.1705450527        8.7842767717
  O         2.8954691008        8.4374436845        7.8782641756
  C         1.2869553112        9.3014076939        9.7595093722
  C         2.3825658784        8.4177516090        9.2139863813
  C         0.9793150270        8.9662917237       11.0895285456
  C         3.1680067936        7.7572132541       10.3195937898
  S         2.1967384321        7.9115697279       11.8949371021
  H         0.5741480227       11.0802336019        6.8052867628
  H         1.2287483430        8.3173093573        6.4660496662
  H         8.9785945796        9.5851270721        6.9160603766
  H        11.0088342376        9.3120819577        5.1442303249
  H         7.3994525943        6.5502198881       14.1826675897
  H        15.4423878107        3.3976814328       12.6953282674
  H        13.6909316952        5.2383763991       13.3747601590
  H         5.0174165890        5.6066786953       14.5487673441
  C         8.8661148439        8.8052222024        6.0933645246
  C        10.3392689954        8.3891105158        5.4739260626
  C         4.4977800632        6.9949203007       10.2170150906
  C        12.6091170734        6.2864887573        9.0740067774
  S         5.6709450957        7.0293877615        8.6648179614
  S        13.7999940028        6.4479961488        7.5904084640
  C         5.1944856654        6.3887984170       11.3250412035
  C        13.2914528683        5.6065457614       10.1888540125
  O         8.1964723191        7.5013233525        6.6038214777
  O         4.7002842509        6.3252012308       12.6274580743
  O        12.5264424971        5.3434386030       11.4198274270
  C        15.2018775643        5.6628195398        8.6653468813
  C         7.1151750432        6.3948180646        9.6520479770
  C        13.3896878424        4.5031212521       12.4985800435
  C         5.4658697389        5.3011702464       13.5143193150
  C        14.7378887598        5.3499108392        9.9961515638
  C         6.6751750446        6.0851982610       11.0710676060
  C        14.6513527755        3.7808764981       11.9096668143
  C         7.0451236526        5.6537169662       13.5062602734
  O        11.1694834207        7.8254722691        6.7186871248
  C         8.9057520567        7.2160827229        7.8451072421
  O         7.6368689199        5.8046091225       12.1255943345
  O        15.5513179914        4.7130365606       10.9887818978
  C        10.4084033894        7.2001474521        7.8148539028
  C         8.4011546974        6.5700551072        9.0473616050
  C        11.1372203467        6.4849237406        8.8506513966
  S         9.8713160750        5.7959852711       10.1286400546
  H         8.1502344850        9.2890486775        5.2858864026
  H        10.2525803305        7.5199050449        4.7150953347
  H        14.3438225084        2.9574078379       11.1691011943
  H         7.4936733295        4.7290606555       14.0736020353
  H        12.7292918922        3.6257535738       12.9221681102
  H         5.2082038198        4.2300210858       13.1947249011
  H        16.3090973778        5.7907951096        8.4033925586
  H         0.1508124701        9.5132329817       11.7964742417
  O         6.6103978677       10.0589672237       13.0005952972
  O         6.6761714830        9.8190264135       11.5986001015
  H        10.9227426116       14.5564455953       10.0719695375
  H        10.2974716174        6.0799634071       12.8527987724
  H        14.4660391404       12.9686492231       11.7179222745
  H         9.7721421335        8.7015501686       12.7108098221
  H        11.1518555929       14.4914185680        7.2290032797
  H        11.1565959298       11.5586127950        7.2039800684
  H         1.1473521573       15.2359063169       13.5449439647
  H        10.2571907156        7.0138172165       16.8005201869
  H         6.5399263168        2.8372814996       10.6715798164
  H        10.0938823593        3.4101913746       12.2482993696
  H        12.1580275755        4.9762983005       18.1927525040
  H         8.9633680496        4.6861522537        0.6520411911
  H         3.6623513949       -2.3303970917        9.9857118002
  H        -0.2497054686        3.2908075845        6.5171070272
  H        -1.3287254550       -1.1887063148        5.8995349638
  H        -0.9635710967        0.4214795140        6.1079832490
  H         6.4472545288        5.0455440352        6.4973445773
  H         3.3967444359        0.2692942681        7.0091754042
  H        -1.5388261116       -2.3212764268        9.0262255271
  H         1.4303218319        1.1028758184        8.8957502952
  H         8.6263078468       19.7425037066        5.4884210219
  H         8.5705943846       11.4586355543        9.3506532876
  H         8.0693045607       12.0712676668       11.3830653899
  H        10.5865149679        9.9131582576       10.6471861448
  H         8.0705881080       15.5927392792        7.8975551487
  H         4.7407864119       15.5952665191       12.1471835343
  H         2.9033304466       10.9250022707       11.5440786642
     165
 i =     7700, time =     3850.000, E =     -5831.4882735320
  H         3.4707830606       -0.8075444965        7.9894662072
  O         2.6352736001       -0.3318945954        7.5646649878
  H         2.5695486748        4.1379527182       11.2390056374
  H         2.6436169121        2.6208833116       11.7833264279
  O         3.1458565415        3.5590912964       11.8550377477
  H         9.5429679943       12.1474882570        6.1813002308
  O        10.3158591760       11.4494998041        6.3077739256
  H         8.3938965028        8.5010658247       11.8865083733
  O         9.4589604789        8.4152946947       11.7939084837
  H         5.1212773308       17.8565101121        6.1612920280
  H         5.6366100448       16.3348523448        5.7937128037
  O         4.8003892926       16.8788931657        6.1591655098
  H         9.8209391420       -4.0021828205       15.2470560235
  H         8.7673821514       -5.0142019115       14.4432988636
  O         9.7509053440       -4.9122214602       14.7612598569
  O        -1.7669451721       -0.3706531137        5.8242937035
  H         9.0287093173        3.0059267572        9.3474410645
  H         9.2811580163        3.2541683825        7.7386970543
  O         8.6286194824        2.7771521011        8.3856347233
  H         8.1231844355       13.6138640687        8.0142565273
  O         8.3911110275       14.5022571230        7.4938371949
  H         4.8301056983       12.9794542430       12.5710505282
  H         5.8734700586       10.9718029229       12.8733689694
  O         5.3391040685       12.4061683731       13.2305414487
  H         7.1229277418        3.8856589243        6.9432368088
  O         6.7764004120        4.2856340045        6.0424419122
  H        10.0435272563       14.8754839734        7.4543300570
  O        10.9035217591       15.1526421483        7.9675606841
  H        13.8458706763       11.6890539097       12.7781893177
  O        14.5538795491       11.8926535321       12.0250862221
  H        10.6424445211        5.4400755817       14.3068300870
  O        10.4998541162        5.2618139031       13.3074235820
  H         5.0730159330        2.8691540727       10.8178297176
  O         5.9641961344        2.3679111886       11.1808799319
  H        10.9677819116       17.4870618930        5.6577406926
  H        11.0137331919       16.6651676017        7.0622111448
  O        11.0918515926       17.6479398672        6.6747749915
  H         6.4519225744        0.5593022868       10.7621126482
  H         7.7204933327       -0.6053682956       10.8169506370
  O         6.9019770270       -0.2614575770       10.2507756802
  H        10.9467561073        3.0659220009       10.8760033701
  O        10.2858208449        2.6963235629       11.6214186432
  H        11.0420906112       11.3498308792       13.4318119657
  H        11.4573632075       12.8103023407       12.6180079653
  O        11.8840303719       11.9989334547       13.1574953421
  H         7.0838460278       11.4222847129        9.0179818018
  O         7.9828468248       11.9460199882        9.2241615131
  H        -2.0622558044       -0.2096582708       10.6730656383
  H        -0.7541042504        0.4831058777       10.0990626337
  O        -1.0286816961       -0.3274842547       10.7110961801
  H         9.3685076828       13.2513712416       12.0232329683
  O         8.4882461907       12.7338435308       12.2554714180
  H        11.3225042601        5.8149590789       19.3420345700
  O        11.0353514846        5.3610215634       18.4536904648
  H        13.1376479234        3.2097502670        8.9792928888
  H        12.0764682765        2.0123580119        9.1100868126
  O        12.3697415183        2.8849731278        9.5770333938
  H        10.6054070906       15.4498697753       11.6076119636
  O        10.7230943977       14.5968427114       11.0536840272
  H         3.3018303176       14.7865538108       12.9009701166
  H         6.1463641058       12.9322459170       13.5576677991
  O         3.7479732826       14.9866806864       12.0298877444
  H        -2.1298368306        2.8110443340        6.8628170998
  O        -1.0821466843        2.7120278535        7.1499681811
  H         1.6758463810       11.9788360805       11.4710867176
  O         2.7754198307       12.0554220647       11.3778426933
  H         9.4529450062        4.8529810661        2.2365414999
  O         9.5757333526        5.2485078712        1.2892408712
  H        -1.3644858239       -3.9457417231        8.5492736548
  O        -1.8615768657       -3.0572331961        8.5015910662
  H         1.2627805165        2.4190772376        9.0866921761
  O         1.2388462910        1.6262912768        9.7252951078
  H         5.0349578453       -1.2815357109        9.6496886376
  O         4.3966183055       -2.0035934839        9.1988131942
  H         0.8427117528       15.5978776631       14.8726218929
  O         1.5582052300       15.8215401784       14.1644596005
  H        10.4473146483       19.9309508187        5.8247728104
  O         9.6447774373       19.7991439284        5.1730003161
  H        11.4628682794       10.7931162727        9.7285533721
  O        10.4615059180       10.5045364084        9.7352213201
  H        10.4939431596        8.0535103744       15.6985143358
  O        10.2850021337        6.9932181011       15.6978698391
  H         2.0090575734       11.3727894708        7.7378548064
  H         2.5513541723        9.4918089674        5.9159730716
  C         1.2422978145       10.4767644613        7.5448059611
  C         1.9556592650        9.2153884120        6.8873624541
  O         0.4714991051       10.1358739627        8.8497068894
  O         3.0040345865        8.5241279056        7.8965507256
  C         1.2318498085        9.2180783374        9.7579281938
  C         2.4798664949        8.5248038235        9.2552066304
  C         1.0128837974        9.1820248936       11.1227749749
  C         3.0998301163        7.6441109405       10.2401687742
  S         2.2423551293        7.9180250192       11.9236388630
  H         0.3695753072       10.8887191184        6.8165114163
  H         1.1788221925        8.3769970729        6.7134117655
  H         8.6574766910        9.7262903398        6.7347364708
  H        10.8259119922        9.3412610325        5.2734631758
  H         7.4539689299        6.5129895445       14.1958632859
  H        15.4641104628        3.3490513365       12.5870055317
  H        13.8146030218        5.4892602333       13.0780350801
  H         5.0917336424        5.3076336326       14.6916465604
  C         8.7524139290        8.8346987515        6.0165379156
  C        10.2533062766        8.3610759397        5.6062904680
  C         4.4880561939        6.9609913574       10.2378979738
  C        12.5183142591        6.2561781107        8.9725426899
  S         5.5143675329        7.1064877094        8.6931045499
  S        13.8390925065        6.4154187505        7.5320551981
  C         5.2121368582        6.3847988549       11.3957016232
  C        13.3045445488        5.7021720658       10.1533447963
  O         7.9278128812        7.6472781239        6.7968865901
  O         4.7402544112        6.3430462054       12.7524001299
  O        12.5834830431        5.1972067995       11.3080568198
  C        15.2031625425        5.7905240038        8.5780762548
  C         7.0206408838        6.3208372609        9.6123191394
  C        13.4497210766        4.6217929532       12.4031888752
  C         5.5714480533        5.2648364478       13.6151766060
  C        14.7425268019        5.3833041629        9.9105567994
  C         6.6441406256        6.1328295526       11.0624629746
  C        14.6719590446        3.7138206203       11.8042673410
  C         7.1439041809        5.6006808243       13.5513382626
  O        11.1755094733        7.8437428974        6.7677737085
  C         8.8959105522        6.9801578483        7.7343716827
  O         7.6824940144        5.8345729097       12.0108281369
  O        15.5653741518        4.8157832026       11.0139906968
  C        10.3789972015        7.1104113124        7.7343316132
  C         8.4059808876        6.4447842127        9.0909167580
  C        11.0643098895        6.5582810249        8.9237602792
  S         9.8141331375        5.7897951986       10.0659659571
  H         8.2133582882        9.0848550607        4.9719174489
  H        10.2050128676        7.5227430650        4.8115745566
  H        14.3726856148        2.9310234172       11.0392837740
  H         7.8028839551        4.7463057732       13.9653967769
  H        12.7644485898        3.9215699557       13.0531352813
  H         5.3059104191        4.2845575540       13.0960039258
  H        16.1690901443        5.5478131632        8.0080064452
  H         0.1305527793        9.6786009887       11.7631189943
  O         6.5263232683       10.1341349637       12.9935560262
  O         6.9234626431        9.6841583777       11.6878761555
  H        10.4539456480       14.7916637932       10.0345523346
  H        10.0603449999        6.1165155585       12.9811178509
  H        14.2654943797       12.8860094341       11.7549138588
  H         9.9707435447        8.7715559298       12.6421553761
  H        11.6782682786       14.5797318270        7.5273300633
  H        11.1556056596       11.9704016071        6.5853516505
  H         1.1885992046       15.5533407306       13.2334157628
  H        10.6263477301        6.6724751787       16.6436112375
  H         6.6799782752        3.1274494212       11.1593643633
  H        10.2687412352        3.4306421841       12.3901716333
  H        11.8318530935        4.7590346653       18.1962409074
  H         8.8231131962        4.9268802371        0.6434966052
  H         3.7483998795       -2.2139640537        9.9524654505
  H        -0.5395870023        3.0480466226        6.3176712019
  H        -1.1128081169       -0.9571851911        5.3339666079
  H        -1.1373457422        0.2951440352        6.2557616372
  H         6.3345117585        5.1802795517        6.3062211183
  H         3.0930364258        0.5480640930        7.0768810086
  H        -1.2609312484       -2.4025186496        9.0463708600
  H         1.6991343162        0.8268405602        9.2396065078
  H         8.7511860043       20.1041492365        5.6718323561
  H         8.8200225390       11.2910320550        9.1631351362
  H         8.0357660020       12.6404078311       11.3322686679
  H        10.3776101735        9.7369787033       10.4611927305
  H         7.8576672936       15.3152166429        7.7764967828
  H         4.3678279344       15.8623206462       12.0865942496
  H         3.0582998630       11.0888097884       11.6953201762
     165
 i =     7750, time =     3875.000, E =     -5831.4848917513
  H         3.1634289242       -0.9888341750        8.1904724628
  O         2.5727925129       -0.2831698279        7.6610615750
  H         2.7065754977        4.2033576893       11.3014712488
  H         3.0135803283        2.6089476529       11.4559876400
  O         3.3387731890        3.5272358088       11.7639132683
  H         9.3159187255       11.9541161011        6.6533845678
  O        10.1227578151       11.4845348879        6.2317388423
  H         8.5227205567        8.8075221718       11.7895188366
  O         9.5884509312        8.5427404725       11.8554803954
  H         5.3147985937       17.7312904725        6.1235079377
  H         5.4854023642       16.2040211807        5.7109452038
  O         4.7919890914       16.8253188514        6.1391779360
  H         9.9009206383       -4.2889867423       15.7008035230
  H         8.8429499301       -4.5564085579       14.5059449155
  O         9.7772477454       -4.8445292517       14.8498249603
  O        -1.8175104388       -0.4789167074        5.9301351480
  H         8.7542211968        2.9147357981        9.2878263205
  H         9.4464488195        3.1317733220        7.8500239668
  O         8.5348659737        2.8538485945        8.3192376366
  H         8.2748060775       13.3081316339        8.1976436279
  O         8.4375135011       14.2393537084        7.6741492984
  H         4.4049431741       12.6729091443       12.6837766435
  H         5.7999266725       11.0055081741       12.7879088062
  O         5.3218482035       12.4562960945       13.2076355267
  H         6.9481750606        4.0689372001        7.0032767991
  O         6.5462617358        4.3719184779        6.0709140589
  H        10.2561925300       14.7177948828        8.1388488938
  O        11.1656682395       15.1816671466        7.9960190086
  H        13.5757202484       11.7462563313       12.3731653481
  O        14.6149809827       11.8944544414       12.0713363038
  H        10.8499643613        5.8979989909       13.9569642884
  O        10.3747707286        5.2135778851       13.2287205712
  H         5.1194397754        2.9642454490       10.9558838965
  O         6.0088809200        2.4382740945       10.9866373424
  H        10.5386956646       17.8840857877        5.8394091085
  H        10.8873107015       16.5856084014        6.7761864227
  O        11.0251607411       17.6438320613        6.7186202779
  H         6.5108850886        0.5795710775       10.8383145617
  H         7.3161942862       -1.0014090867       10.8716303199
  O         6.8191025578       -0.2792332385       10.3200615578
  H        11.2074411711        2.8968100408       11.2214709092
  O        10.2765329565        2.7848632933       11.6665626018
  H        11.1217579920       11.3879549641       13.5247378359
  H        11.3438022928       12.7162273082       12.6356800461
  O        11.8601107326       12.0374116478       13.2080570567
  H         7.3998878318       11.1569226438        9.0335641907
  O         8.1553246024       11.7884689867        9.2401538264
  H        -1.8614812538        0.3767140420       10.4527066969
  H        -0.2615876841        0.4528243655       10.2261127677
  O        -0.9827203231       -0.2510954295       10.4966454964
  H         9.2789733435       13.4449607256       11.8845451355
  O         8.6764575037       12.6879249093       12.3544290446
  H        10.6205400268        5.7209802476       19.4577091968
  O        10.9342378298        5.6159033942       18.4507089161
  H        13.1696504981        2.8942462369        8.9021839978
  H        11.6385214395        2.3725430065        8.9483342111
  O        12.3784782663        2.7188702504        9.5754258366
  H        10.2932516789       15.7409525402       11.2351154036
  O        10.5688290645       14.7254390119       11.0373809520
  H         2.9997120661       15.0560758689       13.0417496756
  H         6.0291207459       13.1031262211       12.7432835336
  O         3.5740160705       14.9981139777       12.1262860904
  H        -2.1582200538        2.6095016185        6.8485620605
  O        -1.1383301890        2.5672472054        7.2053519607
  H         1.7407367919       12.1319446966       11.8550597731
  O         2.7617246193       12.1479137693       11.5267232709
  H         9.6152631715        5.1263889156        2.2679536040
  O         9.6692679069        5.3128582500        1.2493817909
  H        -1.2711432512       -3.7613595936        8.4470444867
  O        -1.9646263122       -2.9570255780        8.5424832303
  H         1.1930864770        1.9318832153        8.7923033006
  O         1.6103251453        1.7054449103        9.7307919090
  H         5.2896876675       -1.4673963886        9.6107884679
  O         4.5343901846       -1.9878828509        9.1363985696
  H         0.8797199540       15.3200337593       14.7131567039
  O         1.5007451840       15.7323009235       14.0151320212
  H        10.2427466582       19.9728318355        6.1987782440
  O         9.8276196112       19.6873999721        5.2593446690
  H        11.3593796427       10.5992982429        9.4359200543
  O        10.3688147759       10.5578903027        9.7405904277
  H        10.4656695717        7.8434883022       15.7226441926
  O        10.2941886425        6.8344837505       15.6542313981
  H         1.8544455681       11.3809439053        7.9532462510
  H         2.4615308832        9.4962034014        5.9461780664
  C         1.1771646032       10.5160491614        7.5981685826
  C         1.9155341789        9.2359439020        6.9595479810
  O         0.4187656129       10.0448965590        8.8749390754
  O         3.0322691300        8.6765230408        7.8770046962
  C         1.3612470406        9.2687546244        9.7396260923
  C         2.4889040935        8.4525946538        9.2479002002
  C         1.1174208226        9.1178639593       11.1037879801
  C         3.0487915201        7.6635985171       10.3308760392
  S         2.2176351061        7.9675293871       11.9648541278
  H         0.3873243304       10.9748399077        6.8477829971
  H         1.1021118464        8.4212654442        6.8153358262
  H         8.6348634590        9.6763103387        6.7011450287
  H        10.5909270956        9.2920230590        5.1088749630
  H         7.3284528251        6.6597881567       13.9552851386
  H        15.4809355681        3.5700632478       12.5308954886
  H        13.8924918537        5.6580034297       12.8730319931
  H         5.3442528463        5.2225652926       14.6899062361
  C         8.6484454541        8.7127526934        6.0780604928
  C        10.0874401091        8.3142823471        5.5393642369
  C         4.3915680997        6.9777195601       10.3613421963
  C        12.5789014548        6.2197478703        8.8945024497
  S         5.4199386749        7.1282138165        8.7335461957
  S        13.7891942242        6.4573112892        7.5250239288
  C         5.2914456890        6.5093816463       11.4444573975
  C        13.2868748433        5.6020552312       10.0971810885
  O         7.9476941558        7.7448663380        7.0079127744
  O         4.7839599227        6.3256655608       12.8402195368
  O        12.5707954657        5.1976988811       11.1982198937
  C        15.2389803475        5.7601754733        8.5519813831
  C         6.9429729545        6.4824721677        9.6175322044
  C        13.5454338868        4.6919141199       12.3981484258
  C         5.6631556693        5.2643897554       13.5549982218
  C        14.7314532944        5.4777420289        9.8798292470
  C         6.6421967578        6.1454878754       11.0405489454
  C        14.7322124574        3.8669370251       11.6847143249
  C         7.1891783342        5.6246928908       13.4426769785
  O        11.0268634804        7.8980936386        6.7690003447
  C         8.8547854730        6.9942544206        7.7741699630
  O         7.6078994909        5.7009377021       11.9690559362
  O        15.5916702038        4.8334872205       10.8854244903
  C        10.3057364263        7.1056085750        7.7066070506
  C         8.3186598844        6.2129573007        8.9771120414
  C        11.0899280291        6.3906811928        8.7717576706
  S         9.8429173121        5.7567554091       10.0210013353
  H         7.8798604554        8.8389529710        5.1363539285
  H        10.0824950880        7.3735247481        4.8627726622
  H        14.3878209258        3.0047134763       11.0372893102
  H         8.0048384082        4.9904053689       13.9297456593
  H        12.8107726700        4.1411377473       13.1296121984
  H         5.3518813522        4.2805996737       13.0552806164
  H        16.3158145183        5.7462650036        8.1409542034
  H         0.4070424952        9.6622919713       11.8632553008
  O         6.5196013545       10.0329951077       13.0206098649
  O         7.0884671832        9.5537041521       11.7308572826
  H        10.4747859346       14.5022036598       10.0351918319
  H         9.9432002918        5.7817317327       12.4431795161
  H        14.5343470833       12.6764353148       11.3834137776
  H        10.1474327496        9.1257994058       12.5159736734
  H        11.8587266907       14.4490231006        7.7722013301
  H        10.9256171650       12.1643684401        6.3031410189
  H         1.0111218426       15.9432344527       13.1355579827
  H        10.5643599231        6.4544086595       16.6417140474
  H         6.6164537659        3.0488275657       11.5434291535
  H        10.1568063759        3.5472397326       12.3083811313
  H        11.3270266383        4.6433339829       18.4810575939
  H         8.8572778952        4.9027590633        0.7770068898
  H         3.9274102535       -2.1414288035        9.9612988142
  H        -0.6776672362        3.2388098286        6.5662022073
  H        -0.9846776379       -0.6789880095        5.3027073871
  H        -1.3803675709        0.3148424114        6.4568117703
  H         6.1462282780        5.3156322696        6.2080212568
  H         3.2651467139        0.2244463030        7.1048450567
  H        -1.5042031487       -2.2563378833        9.1535608804
  H         2.1809301728        0.8712621646        9.5784059185
  H         8.7602758188       19.6256730041        5.3659833273
  H         9.0826823570       11.2205277878        9.2846808481
  H         8.8077176098       11.7950359661       11.8664731435
  H        10.2669936943        9.7019137891       10.3446700176
  H         8.0415287938       15.0556438265        8.1463160716
  H         4.2779323096       15.7295434823       12.0576766679
  H         2.9425812105       11.1289322426       11.4087304866
     165
 i =     7800, time =     3900.000, E =     -5831.4821557464
  H         3.2358338060       -0.9764312370        8.1190937567
  O         2.5605825018       -0.2439982023        7.7736545711
  H         3.3398901312        4.4559720539       11.3258781598
  H         2.9171653617        2.8182455183       11.0361466348
  O         3.4959638950        3.4511605424       11.6185957838
  H         9.3734086269       12.1681601138        6.8349369887
  O         9.9560435973       11.5985783018        6.1695818000
  H         8.8119223110        8.6901142018       12.0258710576
  O         9.8534875317        8.6871306809       11.9421640546
  H         5.3020328630       17.6179078378        5.9556392627
  H         5.4333770881       16.0679815353        5.6767616920
  O         4.7610100350       16.7215930089        6.1307310959
  H        10.0771182595       -4.4271671450       15.8677333628
  H         8.8963411305       -4.2803892901       14.7376884013
  O         9.8022787103       -4.7808295737       14.9048115488
  O        -1.8293098815       -0.5139271502        6.0397499177
  H         8.0730052404        3.0541068669        9.2494732338
  H         9.2633103122        2.3558853669        8.3009949533
  O         8.4266526788        2.9367973425        8.2420894960
  H         8.4672707139       13.1277875666        8.5095194208
  O         8.5066856370       13.9994955681        7.8929936042
  H         4.2672839872       12.3602871229       12.7747793092
  H         6.1898012640       10.8102449482       13.0137181517
  O         5.3209023525       12.5022440759       13.0932018190
  H         6.8446329956        4.1780883531        7.0846843545
  O         6.4142759517        4.4541455944        6.1771838625
  H        10.4130563593       14.7606473975        7.7646050092
  O        11.3379949861       15.0743902136        8.0731081715
  H        13.8583194782       12.0598989645       12.7477630395
  O        14.6576965298       11.9449999123       12.0510370863
  H         9.8494472221        5.4764489204       14.1752847482
  O        10.2718900180        5.2269113932       13.2048725216
  H         5.1763037662        2.9345303621       11.1919957605
  O         6.0671930316        2.5650718920       10.8410713252
  H        10.5515371279       18.1438830650        5.9745692409
  H        10.9343355784       16.5641510457        6.4146110216
  O        11.0259048320       17.5804073810        6.7452655190
  H         6.6768633371        0.6134391230       10.5160218098
  H         7.3681751665       -0.8929957142       10.9984879379
  O         6.7293134413       -0.3920351367       10.3670183922
  H        11.0162672414        3.1302736304       11.1036355107
  O        10.2596161879        2.7662745920       11.6657445956
  H        11.1611161121       11.6189899985       13.8079441174
  H        11.2675956135       12.7722822448       12.7593496110
  O        11.8527296970       12.0752894897       13.2450791677
  H         7.2861866709       11.1330155402        9.3385914760
  O         8.1513875405       11.7355562725        9.1762714355
  H        -1.4674891051        0.6983311272       10.0880458300
  H         0.0714435380        0.1279791133       10.1216470334
  O        -0.9341708529       -0.1778580476       10.2790952013
  H         9.1879278667       13.4930653664       11.9078139823
  O         8.8337030783       12.6407860183       12.4186520225
  H        10.1550649558        6.0279697902       19.2279595396
  O        10.8337462054        5.8428416678       18.4623681704
  H        13.0247275126        2.5627863172        8.8137462904
  H        11.5239777056        2.1039240493        9.1388973107
  O        12.3621500848        2.4990610196        9.6620084840
  H        10.2676242492       15.8156131055       11.4602442246
  O        10.4017375158       14.8141682375       11.0998761663
  H         2.8085773837       15.4505516446       12.9213887512
  H         5.6071789538       13.1367002055       12.2956127043
  O         3.4701888834       15.0454834063       12.1705451769
  H        -2.0240729186        2.8044546520        6.6452307610
  O        -1.1679233998        2.4239980897        7.1414011689
  H         2.0333182637       12.4758329158       12.2851257404
  O         2.7513511930       12.1518903156       11.6862246471
  H        10.2483586767        5.4706758829        2.0892511360
  O         9.7265822273        5.3663087204        1.2074034256
  H        -1.4451418752       -3.4326651142        9.1212610786
  O        -2.1159025590       -2.8570342654        8.6100739946
  H         1.2777965862        1.8599813416        8.9563567185
  O         1.9088862308        1.7287335283        9.7536625874
  H         5.3462857387       -1.2678824181        9.1576662825
  O         4.6394407532       -2.0205598494        9.1167728872
  H         1.2911467713       14.7589601771       14.3457303458
  O         1.3685674974       15.6924728581       13.8628211693
  H         9.7389404555       20.3262100314        6.0384920202
  O         9.8969696703       19.6375023314        5.3025703995
  H        11.1980619831       10.8074982623        9.1614455369
  O        10.4404939474       10.4981455808        9.8192177889
  H         9.9175861299        7.6516302718       15.5549373088
  O        10.3282718740        6.6915328537       15.6374248179
  H         1.9439525694       11.3064690306        8.0127555410
  H         2.5823276526        9.6295371282        6.0538653981
  C         1.2055505909       10.5337866683        7.6423058898
  C         1.8953569458        9.2403367369        6.9381088283
  O         0.4174099787       10.0377934083        8.8657759899
  O         3.0062762072        8.6823612397        7.9427288786
  C         1.2566422272        9.2604060995        9.8269086383
  C         2.4588250429        8.5038008281        9.3175306261
  C         0.9386609579        9.1972198722       11.2008194576
  C         3.1463335603        7.7836494305       10.3423119818
  S         2.1929892226        7.9904473787       12.0075902061
  H         0.4295213289       11.0997798335        6.9828088156
  H         1.1554255396        8.4019263792        6.6156304321
  H         8.7228070186        9.7276463040        6.7616870289
  H        10.4887523504        8.9806348504        4.7686799543
  H         7.4638613007        6.8676899550       13.6106135179
  H        15.4965983948        3.6672078532       12.6686806919
  H        13.8263380850        5.7394642939       12.9011316411
  H         5.2812464038        5.3044391319       14.6538485977
  C         8.5426515778        8.8244617605        6.0663459317
  C         9.9187337139        8.2022565200        5.4551542269
  C         4.4809029278        7.0970392282       10.3427874460
  C        12.5105043537        6.1256266902        8.8646174319
  S         5.4460068868        7.1076196542        8.7900065319
  S        13.7768603269        6.5461107824        7.4581599425
  C         5.2814930719        6.5176507072       11.4545752242
  C        13.2590104356        5.5344541322       10.0560618354
  O         7.8458340923        7.6872626178        7.0540273415
  O         4.7638654210        6.3472350869       12.8422519375
  O        12.5506695547        5.2452672102       11.2287605300
  C        15.1558763136        5.8804614175        8.4502048735
  C         6.9878353101        6.4505994245        9.6893126718
  C        13.5910096831        4.7942558447       12.3286084681
  C         5.6827342906        5.2605625818       13.5358947955
  C        14.7471260137        5.3880961960        9.7619377566
  C         6.6535186254        6.2137794069       11.0821944973
  C        14.8113125524        3.9689547445       11.7754562427
  C         7.2205890751        5.7547663434       13.3717272709
  O        10.8883456734        7.9815250034        6.6545335323
  C         8.8229219613        7.1009151259        7.8648885554
  O         7.6421041040        5.4545796719       11.8405116698
  O        15.7260165590        4.8633644020       10.7528362325
  C        10.2839142348        7.1027069434        7.6253949676
  C         8.3719262776        6.3097086376        9.0704449317
  C        11.0361275612        6.2254403598        8.6363667044
  S         9.8672848408        5.5952017181        9.9807339317
  H         7.5829551040        8.9596871585        5.3392477909
  H         9.7723140254        7.1437341096        4.9716726977
  H        14.3771140259        3.1216498970       11.1655692113
  H         7.9271791846        5.1096733066       13.9887440807
  H        12.8815792090        4.1570389069       13.0145055120
  H         5.5228935743        4.1923585939       13.1438290715
  H        16.2315084051        5.9324853860        8.0250779258
  H         0.0771709335        9.6113802125       11.8937323144
  O         6.5978605750        9.8765329390       13.0633693116
  O         7.0275740806        9.5327658147       11.7473467427
  H        10.9768197168       14.8405388615       10.2448886679
  H        10.2935943874        6.0959929539       12.6061226016
  H        14.5661122475       12.7826043586       11.4563165728
  H        10.3687089529        8.9213826736       12.7811685495
  H        12.1082824652       14.5635384597        7.6096442980
  H        10.8343219954       12.1021799196        6.0758814756
  H         0.6230518475       15.7973778032       13.1441605997
  H        10.3326151978        6.4636770632       16.6740975665
  H         6.8293196383        2.7987931991       11.5207740307
  H        10.1976860696        3.3891433205       12.4958855072
  H        10.8365590640        4.8139017878       18.4986457217
  H         8.8521572776        4.8430467694        1.4347814489
  H         4.2131440046       -1.8208245968       10.0824825861
  H        -0.5085506012        3.2096758905        7.2791315414
  H        -1.0332353260       -0.9666892184        5.5460827189
  H        -1.3574038379        0.4546805374        6.2381054749
  H         5.8158182986        5.2976227165        6.3440835730
  H         3.0280838270        0.4971140519        7.2606954610
  H        -2.1121943029       -1.9261684397        9.1137265472
  H         2.6382325589        1.0429319871        9.4121373167
  H         9.0113642987       19.2794464076        4.9649343148
  H         9.0186260823       11.1256615679        9.4481534826
  H         9.0298281360       11.8057211126       11.7845568500
  H        10.7390353104        9.6065162418       10.2229902243
  H         7.9544027074       14.8063002034        8.3161078334
  H         4.4561824595       15.3292470786       12.3191633010
  H         2.2790553177       11.3300913994       11.2801647816
     165
 i =     7850, time =     3925.000, E =     -5831.5025506113
  H         3.3323508737       -0.8661192446        8.2378213905
  O         2.6229297779       -0.2021581823        7.8626370902
  H         3.7888865566        4.3946173719       11.3549338955
  H         3.0663595175        2.9304294075       10.6878569036
  O         3.6131042661        3.4103247078       11.4700901856
  H         9.3080902086       12.6063772676        6.3832454262
  O         9.8209952349       11.7387724450        6.1130118548
  H         9.3021543522        8.9759011675       11.6973480655
  O        10.1560831045        8.6875042778       12.1069630202
  H         5.2329728232       17.4909416112        6.2362772108
  H         5.5294194604       16.0381853745        5.7557568987
  O         4.7026314590       16.5932167410        6.1203520077
  H        10.0574178155       -4.5190441779       15.9264004762
  H         9.1415874649       -3.9740118307       14.7202080583
  O         9.8264129106       -4.7379110487       14.9563822314
  O        -1.7835388177       -0.4912567592        6.0759767684
  H         7.6021331748        2.6353020398        8.9757714542
  H         9.1986382271        2.6225936914        8.2762412129
  O         8.2106393641        3.0177458966        8.1826992825
  H         8.2673413263       13.0193541547        8.5270113708
  O         8.6556737325       13.9281105073        8.0347385711
  H         4.3498468964       12.2789264517       12.4510052674
  H         6.1128213649       10.9205902534       13.0628453760
  O         5.3515875067       12.4043235992       12.9477940661
  H         7.0431886443        4.1258513142        6.9567270815
  O         6.3300493634        4.4904754893        6.2835117320
  H        10.5356488301       14.3317007745        8.1806655151
  O        11.3866533056       14.8702450612        8.2130766605
  H        13.9074087747       11.8127779638       12.6154196027
  O        14.6846705855       12.1112581288       12.0592355479
  H        10.7717187094        5.3445420116       14.1340202837
  O        10.2136253355        5.2598583649       13.2715840978
  H         5.2590202446        2.7902969900       10.8789547562
  O         6.2596005794        2.6444179575       10.7026718764
  H        10.6405015266       18.2120890217        6.1297577500
  H        10.9089825489       16.6722771823        6.2233907835
  O        11.1217325887       17.4919310978        6.8049700360
  H         6.1633410022        0.3893392854       10.6223045790
  H         7.6905951530       -0.2872127950       10.4343626843
  O         6.6639164992       -0.4884716002       10.4767802081
  H        10.9992528406        2.8841081812       10.9824721642
  O        10.2144464873        2.6938405427       11.6907361649
  H        11.1642483295       11.5191674381       13.7969526658
  H        11.3069793980       12.8501676093       12.8308155872
  O        11.9132944000       12.1375715487       13.2989998717
  H         7.1729233801       11.5979606169        9.7787410192
  O         8.0044794598       11.5481573202        9.1598791182
  H        -1.3528737347        0.7645383923       10.1055222779
  H         0.0792433136        0.1041011286        9.6530563337
  O        -0.8327656711       -0.1321603804       10.0922537566
  H         9.5775363447       13.3530240503       12.0990067708
  O         8.9599652703       12.5898947319       12.4358554384
  H        10.2326416302        6.3822805350       19.2973844984
  O        10.6932463076        6.0768402592       18.4270481459
  H        12.8504651589        2.6137953246        8.8946361816
  H        11.8360719029        1.4231587080        9.3270995288
  O        12.3667698771        2.2244173053        9.7467199982
  H        10.5723895791       15.7461058149       11.6848288547
  O        10.2401568113       14.9076230300       11.1960774264
  H         2.8791872915       15.8616628203       12.4266372414
  H         5.9147726915       12.8709696449       12.2135320050
  O         3.4775046055       15.0837461679       12.1192705731
  H        -2.1439823919        2.6006560287        6.8954067642
  O        -1.1333214169        2.3463124372        7.0969647326
  H         2.2724291643       13.0827768337       11.9915114642
  O         2.7189360524       12.1122744262       11.8115757962
  H        10.7245043426        5.6454498143        1.4779120206
  O         9.7403849018        5.3967608542        1.2213962295
  H        -1.5772750161       -2.9510715298        9.5022960996
  O        -2.2583638227       -2.7947392096        8.7281831196
  H         1.7693653015        2.4149211434        9.1077112555
  O         2.1204396675        1.7521626961        9.8299173268
  H         5.6071846689       -1.5503884338        9.2831442171
  O         4.6557173632       -2.0424049472        9.0835263830
  H         1.5959878277       14.7976954861       14.0427295074
  O         1.1115816020       15.6532731940       13.7597976405
  H         9.6835717951       19.9660891421        6.2202718416
  O         9.8182056168       19.6592143479        5.2570891081
  H        11.4579771506       10.8972531077        9.4260884470
  O        10.6152446901       10.4475942841        9.8523928654
  H         9.5465658129        7.3252089572       15.5534522086
  O        10.3038430346        6.6054713724       15.6608572847
  H         1.9372626607       11.3734997148        8.0753959938
  H         2.7072526569        9.6220897317        6.1055541867
  C         1.2670143815       10.5508990635        7.6790338831
  C         1.9867730051        9.3022169575        7.0048410404
  O         0.3004801335       10.1136662567        8.8945955613
  O         2.8873590793        8.5610474699        8.0414211245
  C         1.1163428340        9.2725680122        9.8062738903
  C         2.4131821872        8.6903850627        9.3942164576
  C         0.8870248065        9.0571285895       11.2143208977
  C         3.1578814747        7.9139778710       10.4810493467
  S         2.1573966010        8.0371377646       12.0571886431
  H         0.4877014155       10.9920603278        6.9533084429
  H         1.1844333993        8.5023534161        6.6850887477
  H         8.7306299172        9.7546225650        6.7688301832
  H        10.1403601767        9.0162924228        4.7871975194
  H         7.5733921762        6.8535163488       13.5170301985
  H        15.8224542179        3.9935961086       12.6059303589
  H        13.9744755652        5.8674797095       12.8948917217
  H         5.2855374758        5.6727671621       14.7060186744
  C         8.4308950903        8.8341394829        6.1256911722
  C         9.6717436843        8.1693250759        5.4694896465
  C         4.5280590944        7.2437141592       10.4408361950
  C        12.4827482703        6.0394269903        8.6691925194
  S         5.5918281076        7.1334105802        8.7608036681
  S        13.6978256101        6.6285417301        7.4067084037
  C         5.3121333513        6.5206394968       11.4701402600
  C        13.2641096748        5.5399294695        9.8850105478
  O         7.7670755455        7.7445570018        6.9669044414
  O         4.7197419358        6.3203936341       12.7582242998
  O        12.6466742806        5.2489126897       11.1946202762
  C        15.1788462400        5.9337594349        8.4047161130
  C         7.0578606536        6.3730007245        9.6767629418
  C        13.6507432277        4.9006693471       12.3553161377
  C         5.6817752025        5.4002257272       13.6110286491
  C        14.7542202121        5.3755353560        9.6563383690
  C         6.5922932662        5.9981591912       11.0069645795
  C        14.9692726526        4.0559296135       11.8077623544
  C         7.2210281276        5.7374094338       13.3780530422
  O        10.8508560962        7.8794212250        6.5276103148
  C         8.7607957807        7.0778303053        7.8435471621
  O         7.5818494022        5.3442956647       11.9337990612
  O        15.5854721883        4.8522058755       10.6685127860
  C        10.2695995708        7.1076396380        7.6090513476
  C         8.4317087363        6.5311726835        9.1728680036
  C        11.0451847971        6.3301636727        8.6353615628
  S         9.8492730828        5.4565038426        9.8616280909
  H         7.5688401122        9.0698023482        5.2878127645
  H         9.4659641079        7.1218386416        4.9569795272
  H        14.6236529842        3.0504998636       11.3861497715
  H         7.9317776708        5.1159235084       14.0218712608
  H        12.9312684532        4.3213543021       13.0973058965
  H         5.4517540138        4.2785749254       13.4146163248
  H        16.2392413450        6.0413054265        7.9390672696
  H         0.0121515399        9.5157239461       11.8199418517
  O         6.6736764494        9.8309776730       13.1296045735
  O         6.9511801056        9.5038825507       11.7652007944
  H        10.8807128422       14.7615381478       10.3772347965
  H        10.5261877073        6.0208339363       12.6776466309
  H        14.3059401663       12.9446391145       11.5388328911
  H        10.2317454098        9.2691928992       12.9962539425
  H        11.9968300360       14.7880231763        7.3385995259
  H        10.8230209312       12.0510204938        6.0618992708
  H         0.3708616936       15.3985090905       13.0697617008
  H        10.4510663768        6.5293038535       16.6676606797
  H         6.7347430371        3.2312125759       11.3891242214
  H        10.0675791912        3.6349624958       12.2265619848
  H        10.6777243511        5.0482878529       18.5680225316
  H         9.3020638651        5.2195462838        2.1523674367
  H         4.2456488852       -1.9224039908       10.0275467203
  H        -0.5368031966        3.1980371002        6.9210945272
  H        -1.2591731479       -1.3146002973        6.4526083409
  H        -1.0328219169        0.1971794841        6.0110608947
  H         5.7763091508        5.1574038253        6.8256828346
  H         2.9533765837        0.3944311445        7.0247565174
  H        -2.5300329855       -1.7948284631        8.8338513137
  H         2.3575837290        0.8703134611        9.2361417099
  H         8.9323376082       19.2843838297        4.8857142900
  H         8.7207164508       10.8380061213        9.5638011603
  H         8.6934868863       12.1414782701       11.5512127929
  H        10.9682593472        9.8709245848       10.6702964951
  H         8.0590835852       14.7372547498        8.1283427870
  H         4.4300829102       15.1498153680       12.5967938321
  H         1.9418788137       11.4201020776       11.8476579948
     165
 i =     7900, time =     3950.000, E =     -5831.5131255200
  H         3.3466178063       -0.8658188891        8.4262936520
  O         2.7273327670       -0.1936179223        7.9190935939
  H         3.1861808091        4.2304842853       11.0546570261
  H         3.3084325153        2.5965275617       10.9613729994
  O         3.7940485584        3.4304532112       11.3779345539
  H         9.3785994854       12.8658769662        6.1500021823
  O         9.7082388755       11.8823846938        6.0279076227
  H         9.4765117304        8.4387407749       11.8470944054
  O        10.4377961675        8.6681007111       12.3155184890
  H         5.0076639910       17.4307244758        6.3419847331
  H         5.5110980782       16.1110735275        5.7532688409
  O         4.6530631419       16.4708110816        6.1387189216
  H        10.1245595836       -4.4891374694       15.9248378117
  H         9.2806278970       -3.8354689464       14.7221421925
  O         9.8226185652       -4.6753220371       14.9408467216
  O        -1.6838870719       -0.5404486464        6.1127050240
  H         7.4735952798        2.9531896143        9.0063153501
  H         8.9666769996        3.2232156836        8.2672830205
  O         7.9606898279        3.0241389723        8.0892560364
  H         8.4446488070       13.0370364841        8.4753094647
  O         8.8234821064       13.9413471830        8.0931699190
  H         4.5441536968       12.1525121504       12.3336166085
  H         6.1859817654       10.7894798828       13.0410739663
  O         5.4857363230       12.1982608972       12.8005190952
  H         6.9363331247        3.9019564398        7.0439673030
  O         6.2867554925        4.4431892633        6.3992596592
  H        10.3757619258       14.5261544841        8.2712371946
  O        11.3866999528       14.6514415117        8.4021298568
  H        13.7231526281       12.2275309226       12.5101568948
  O        14.6516342835       12.3084826598       12.0405134433
  H        10.4775332824        5.8415459561       14.0415518290
  O        10.2691292339        5.2430034683       13.2683912739
  H         5.6106003373        3.1190519300       10.7119106039
  O         6.4871856947        2.6398873795       10.5354002562
  H        10.8147508710       17.9837953468        5.9601646411
  H        10.7272354095       16.5254183513        6.5440424560
  O        11.1285907286       17.4518481371        6.8178262660
  H         6.0945298552        0.3543564175       10.8478021196
  H         7.6806142035       -0.2875178438       10.6147225253
  O         6.6615878519       -0.5166104922       10.6214745519
  H        11.0326113970        2.7542499822       11.0329795143
  O        10.1718785577        2.6906780134       11.7104704675
  H        11.4320773575       11.3372668325       13.5356766432
  H        11.4589896923       12.7218000054       12.7208393598
  O        12.0554451605       12.1761569609       13.3895321242
  H         7.3915051665       10.7294587842        9.9762465918
  O         7.7956727530       11.2927288896        9.2101195482
  H        -1.3250529740        0.6550611983       10.1759424114
  H         0.2132822605        0.1854832796        9.5884403931
  O        -0.6815665531       -0.1537115307        9.9533280205
  H         8.9545045820       13.5033730112       12.1925027324
  O         9.0266214351       12.5154496542       12.4542219391
  H         9.7517425987        6.6559232222       18.9932692163
  O        10.5974845614        6.2874976513       18.4859593338
  H        12.8577475094        2.7245777070        9.3891839888
  H        11.8675961963        1.4454246973        9.0798804278
  O        12.3821182838        1.9327491104        9.8250865892
  H        10.0823440828       15.9281841889       11.5261550903
  O        10.0672573516       14.9081855729       11.3115672884
  H         2.9497374973       15.9224435565       11.9936566399
  H         6.0380927901       12.9118955685       12.2597838614
  O         3.5660070869       15.0809977995       12.0129365672
  H        -2.0482727838        2.2400970686        6.8534756713
  O        -1.0138890555        2.3423055150        7.0642059137
  H         2.7290927058       13.2150466939       11.6903033343
  O         2.6965559539       12.1309635762       11.8545239291
  H        10.8384132979        5.4403386091        1.1720141851
  O         9.8074143091        5.4422570479        1.2842747528
  H        -1.3845742139       -2.5830630733        9.2690971110
  O        -2.3420872765       -2.7435164879        8.8469688582
  H         1.5610127411        2.5471956196        9.4119750418
  O         2.1951398374        1.8194102739        9.8256687873
  H         5.3006952155       -1.5549126376        9.6827583867
  O         4.6181766805       -2.0675081550        9.0516344449
  H         1.6180820250       15.0544277161       13.9292191082
  O         0.8071586502       15.6305734697       13.6378702962
  H         9.6293555234       20.4208122893        6.0079195674
  O         9.6706129214       19.6714192763        5.2510977818
  H        11.3573033349       11.1898677200        9.5547456971
  O        10.7408035331       10.3920171814        9.8598645190
  H         9.6119149162        7.1968868945       15.3111161284
  O        10.2821061649        6.5771172971       15.7266498190
  H         2.0257802495       11.3321484598        8.2178964533
  H         2.7638442589        9.7549442001        6.3038265315
  C         1.2149481262       10.6052007841        7.7957689702
  C         1.9769822516        9.3623395523        7.1192687878
  O         0.3275662367       10.1000973957        8.9038239726
  O         2.8764322003        8.4805901269        8.0755139636
  C         1.1507011074        9.3408437970        9.8707010524
  C         2.4031651873        8.6169901472        9.4283044233
  C         0.7188424509        8.9879278475       11.2068022932
  C         3.2527501239        8.0210186091       10.5571798852
  S         2.1365435805        8.0769416328       12.1158718645
  H         0.4997335979       11.1759527241        7.0953029992
  H         1.2417320417        8.5346593597        6.6979229796
  H         8.6305504933        9.7051216952        6.9467098559
  H        10.3317106037        9.0174935888        4.6862842514
  H         7.4364985259        6.8657792124       13.4430749073
  H        15.7468357034        4.1841184351       12.6454141617
  H        14.1330561510        6.0781117635       12.6069838448
  H         5.2748261632        5.9599168944       14.8736421795
  C         8.3722172820        8.8690040767        6.1841139073
  C         9.7190435888        8.2553647828        5.3572004929
  C         4.5818713600        7.2925795839       10.3353818851
  C        12.4292923098        6.0997711739        8.7172222072
  S         5.6231891018        7.2798593755        8.7867399074
  S        13.6946975828        6.6531575966        7.3370896376
  C         5.2563896495        6.4471190844       11.4179819064
  C        13.2547438490        5.4784762900        9.8004266753
  O         7.7567068325        7.7059543304        7.0707695363
  O         4.7066452850        6.3114334327       12.7478404843
  O        12.6700339398        5.1733215000       11.1007714457
  C        15.0943971707        5.9865200624        8.3019310264
  C         7.0080222369        6.3296360404        9.6715993510
  C        13.7248822007        5.0270801689       12.2636154682
  C         5.6229608342        5.5453267205       13.7963812797
  C        14.7539701178        5.4373567944        9.5553258848
  C         6.5410044494        5.9095861345       10.9996789300
  C        14.9569384953        4.1461494672       11.7729858014
  C         7.1420750845        5.7191683210       13.5045357645
  O        10.7817791509        7.7012376907        6.3807611861
  C         8.7447958357        7.1289609309        7.9439945812
  O         7.4886689353        5.2463664484       11.9939171717
  O        15.6879165835        4.8640574120       10.5302796790
  C        10.2213375508        7.1593013354        7.5865539742
  C         8.3246841856        6.3571275723        9.0516484264
  C        11.0071913377        6.3835066841        8.5589690821
  S         9.8372305199        5.4886674796        9.7229644638
  H         7.5074334908        9.1311549366        5.3719421614
  H         9.2959452202        7.3212911088        4.7406915178
  H        14.6463699290        3.0546744541       11.4607117602
  H         7.9592177822        5.1644387951       14.0957939302
  H        13.1433200060        4.5637903159       13.1989675443
  H         5.2370382425        4.4413136922       13.6946617025
  H        16.1941336712        6.1907459191        7.9619380195
  H        -0.2300543309        9.3393756953       11.7269239619
  O         6.7090281767        9.8910645041       13.1815676355
  O         6.9016814665        9.4978013917       11.7612997321
  H        10.9414807967       14.8149992426       10.7840424266
  H        10.3753555300        5.8921020148       12.4530063491
  H        14.6630994376       13.2145326125       11.5576421275
  H        10.0222187888        9.0352623596       13.2076351576
  H        11.9503040807       14.7826466382        7.5305192111
  H        10.7088188317       12.0221407851        6.2733204305
  H         0.2251896534       14.9820785527       13.0943494660
  H        10.2622641905        6.6737957062       16.7504146207
  H         7.2063623395        3.1300146786       11.1096589442
  H        10.4714285982        3.2292167570       12.5791963971
  H        10.3636709973        5.2705399595       18.4818449818
  H         9.7244053219        5.7734603325        2.2654230878
  H         4.0713922026       -2.7022993612        9.6723121150
  H        -0.6869418901        3.0276437846        6.3788266942
  H        -1.5667657909       -1.2136822073        6.9147366790
  H        -1.1398508419        0.2836400298        6.3600409797
  H         5.9276105342        5.1951019878        7.0324084834
  H         3.2408312401        0.3649354051        7.2013790985
  H        -2.8246828879       -1.8316775746        8.9226812207
  H         2.5522425150        1.1948571103        9.0074580806
  H         8.7117479047       19.2423754249        5.1209076150
  H         8.8462771519       11.1177929923        9.4060012106
  H         8.8071904243       12.0364579088       11.5673544383
  H        10.8996186760       10.2955777691       10.8919674159
  H         7.9127120900       14.4583309147        7.9352811875
  H         3.8644449186       15.0632777079       12.9688939315
  H         1.8078641547       11.9600480060       12.4261212739
     165
 i =     7950, time =     3975.000, E =     -5831.5060100114
  H         3.3309918271       -0.9153768475        8.4545253496
  O         2.8589976843       -0.1294795887        7.9651993614
  H         3.3581979674        4.3138836500       11.1281934571
  H         3.6548650810        2.8275450099       10.6409642156
  O         4.0171994156        3.5308042537       11.3262066415
  H         9.2333621050       12.7320919655        6.5305979853
  O         9.6558854084       11.9954166874        5.9147017106
  H         9.8316840742        8.1017039805       12.0636040086
  O        10.6435832667        8.6303943014       12.5439913614
  H         4.7991270503       17.4125649910        6.2273097052
  H         5.3840267734       16.0591196174        5.5274528698
  O         4.6132387177       16.3891900164        6.1872296992
  H        10.3196603383       -4.1319616166       15.6285255846
  H         9.3305638698       -3.8106886784       14.3931761841
  O         9.8043349311       -4.6273617508       14.8817652757
  O        -1.6161813582       -0.6078913814        6.2797401919
  H         7.3876644309        2.8034470665        8.9670064394
  H         8.6030885739        3.5190336836        8.1436759324
  O         7.7982403244        2.9298051815        8.0054881760
  H         8.4036237938       13.1268169225        8.6542815730
  O         8.7609949251       13.9254155519        8.0779012424
  H         4.5971827700       11.9186974416       12.5452594442
  H         6.3550363319       11.0665612238       12.9609964806
  O         5.6077536092       12.1018344566       12.6891811560
  H         6.8131786614        3.9871044234        7.2637369690
  O         6.2057548970        4.3643065605        6.4484729882
  H        10.3515262136       14.5192292411        8.5721467796
  O        11.3922557826       14.6286332109        8.5618195574
  H        13.7192324058       12.5651987164       12.5281439881
  O        14.6660656983       12.5597322118       12.0038003412
  H        10.4525725196        5.7433170263       14.1238695765
  O        10.3744358159        5.1557014854       13.2141183840
  H         5.9289472096        3.1427993441       10.7797251939
  O         6.7415486395        2.6395461078       10.4187491214
  H        10.4836356436       18.1893838736        6.4573360580
  H        10.3451088979       16.6629235993        6.8351786955
  O        11.0655259055       17.4215374898        6.7885177071
  H         6.4604667872        0.5028580359       10.8330106196
  H         7.6472763178       -0.7119502022       10.6379305239
  O         6.6469358306       -0.5340541112       10.8299389912
  H        11.0480788874        2.7333640807       11.2640721546
  O        10.1263704566        2.7091211027       11.7295276930
  H        12.1336290827       11.2818754065       13.7268107820
  H        11.1704313138       12.3983610395       13.2273929703
  O        12.1637766409       12.2311538247       13.4251775821
  H         7.0935072350       10.5165318558        9.9807744372
  O         7.7563633829       11.0105084918        9.2967720187
  H        -1.2330656455        0.3752424854        9.6680213479
  H         0.4164543665        0.2905156227       10.1170796233
  O        -0.4397275679       -0.2750764658        9.8445491975
  H         9.4939495746       13.2450699075       12.1871035709
  O         9.0357056645       12.3545743154       12.5325605256
  H         9.9478703426        6.6949651918       19.4923423908
  O        10.4378209166        6.4784703321       18.6030823404
  H        12.7702165442        2.5643811735        9.3532862462
  H        11.8736080768        1.1850641075        9.2592080687
  O        12.3872232077        1.7852676716        9.9367855123
  H         9.9574983901       15.9234155139       11.7425246988
  O         9.8223137889       14.9173339927       11.4358135618
  H         2.6644606352       15.3131030735       11.6961029415
  H         5.8146171431       12.7879544851       11.9110458917
  O         3.6737824711       15.0647215871       11.8999975380
  H        -1.8570024181        2.6024236672        6.8316657567
  O        -0.8670435903        2.3430972152        7.0388471705
  H         2.9751407399       13.2266935747       11.7909107558
  O         2.7215678074       12.2281394031       11.8374365580
  H        10.8787252694        5.3517680528        1.0969551328
  O         9.8889501800        5.5305085974        1.3478587116
  H        -1.5375803459       -2.7721859923        9.5616252401
  O        -2.3145004510       -2.7460229061        8.9216261469
  H         1.4529701505        2.4819769371        9.4189442611
  O         2.1525546847        1.8279185456        9.7781022810
  H         5.1835164665       -1.7014940007        9.6890419923
  O         4.5229261423       -2.1426658781        9.0605878180
  H         1.1415607783       15.3115815135       14.2445910035
  O         0.5077679673       15.6053738924       13.4617430419
  H         9.9048461699       20.4107570275        5.7847485748
  O         9.4696247890       19.6505676174        5.2412169758
  H        11.6922015583       10.8160803367        9.6404634520
  O        10.7588264203       10.3781065900        9.8532791587
  H         9.8942652548        7.6830562354       15.7829322629
  O        10.1907543546        6.6602488117       15.7335863659
  H         2.1157095232       11.3170033022        8.4096370136
  H         2.8064355444        9.7091406084        6.2681228977
  C         1.2968267854       10.6316046427        7.8848344581
  C         1.9690910500        9.4107966137        7.0758576552
  O         0.3518065837       10.0167889789        9.0216410612
  O         2.8499228312        8.5856082905        8.0744133900
  C         1.1427150157        9.1744911423        9.8918226582
  C         2.4571480090        8.6771773289        9.4304055776
  C         0.8103657239        8.9717809648       11.3043921220
  C         3.2049144138        7.9568114871       10.5723602515
  S         2.1337319840        8.1018539521       12.1511664235
  H         0.5597892121       11.2209756503        7.2194208202
  H         1.1244616284        8.6791180508        6.6362877705
  H         8.8443928060        9.6832511965        6.9421521357
  H        10.1831656761        9.3178402722        4.9506007396
  H         7.5002188626        6.9114188466       13.3718485708
  H        15.8233308787        4.0727243603       12.4931391885
  H        13.9744836830        6.4007498082       12.1464532488
  H         5.3222644301        6.1599010704       14.8957815261
  C         8.4283257135        8.9092310457        6.1889764385
  C         9.6454379596        8.3518065915        5.3669421877
  C         4.4339101691        7.2285320153       10.4827124984
  C        12.5374916283        6.2159983346        8.6835326747
  S         5.5510320281        7.4672838666        8.8947939913
  S        13.6566396323        6.6496084732        7.2759514097
  C         5.1934839776        6.4092979304       11.4819701053
  C        13.2193617144        5.5433037321        9.7982765572
  O         7.7642884734        7.8317240374        7.0188770686
  O         4.6076772493        6.3705236038       12.7832268094
  O        12.5936811764        5.0345326661       10.9915477455
  C        15.1618807096        6.0554944729        8.2469984801
  C         6.9472856431        6.2980191489        9.6877790180
  C        13.7571673652        5.2159870179       12.0694419484
  C         5.5050937699        5.6552029217       13.8056469466
  C        14.7537932793        5.4304285859        9.4561544497
  C         6.5568375896        5.9725809874       11.0911039675
  C        15.0326853433        4.2678006419       11.6263189993
  C         7.0686396740        5.7989567760       13.4430779153
  O        10.7307812240        7.6359914976        6.2677184087
  C         8.7099752752        7.0745106708        7.8361938484
  O         7.3268887131        5.1587638136       12.0047333950
  O        15.7642158885        4.8625938750       10.4028550853
  C        10.2011377144        7.1074761034        7.5019499132
  C         8.2843709364        6.2113737419        8.9094103767
  C        11.0204528181        6.3400476707        8.5122803881
  S         9.8521279205        5.4912307282        9.7648011268
  H         7.6790705884        9.3631726764        5.3543365018
  H         9.3061042915        7.6257368164        4.4724826517
  H        14.4853591764        3.2142462985       11.3347785473
  H         7.7440809855        5.1008373642       14.0640520209
  H        13.3973861100        4.7850201574       13.1256429815
  H         5.0742577829        4.5501300258       13.8576386252
  H        16.2189841108        6.0015041307        7.7386529163
  H        -0.0519831598        9.3681543920       11.8917974661
  O         6.7683300771        9.8664140715       13.1444547474
  O         6.9154968061        9.4274206811       11.7953071139
  H        10.6990494228       14.8405897152       10.8732614485
  H        10.5899367770        5.9105953784       12.5411545778
  H        14.4866587513       13.1882751121       11.1958371595
  H        10.1393302698        8.7838291442       13.4643861090
  H        11.7653782664       14.4203185929        7.6355143366
  H        10.5256547216       11.8650206249        6.4516070961
  H         0.0289281372       14.6812797422       13.2383605207
  H        10.6189782162        6.5158176531       16.6512360137
  H         7.4941635212        2.6813218337       11.1419948180
  H        10.1973467813        3.4385559784       12.4585953425
  H        10.2749959351        5.4594042832       18.5479158901
  H        10.0234256776        5.6563870370        2.3776749347
  H         4.5383621492       -3.1765433274        9.2537016120
  H        -0.3711246357        2.7080221876        6.1937452786
  H        -0.9185531342       -1.3506354126        6.3018398034
  H        -1.1962634225        0.3207261224        6.6361268939
  H         5.9037675315        5.3314736246        6.6905683334
  H         3.4799274613        0.2979890264        7.3144781090
  H        -2.6846328236       -1.7833259711        9.0443153723
  H         2.3622891399        1.1444144153        8.9565669973
  H         8.4394071778       19.6105774521        5.4393867095
  H         8.5180380837       10.3276831778        9.2907133441
  H         8.9992990861       11.8040863188       11.6157024862
  H        10.7709582000        9.9587565670       10.7929172281
  H         8.0659355821       14.6340343681        8.4831294482
  H         3.6102023632       15.0502067303       12.9825996868
  H         1.6904060925       12.1551049913       12.0254378038
     165
 i =     8000, time =     4000.000, E =     -5831.5140488092
  H         3.2683014604       -0.9341149963        8.4125326788
  O         2.9336057979       -0.0441500506        7.9713961051
  H         4.1615732849        4.5474264823       10.8902891848
  H         3.3777714702        3.1938934389       10.8816267769
  O         4.2576663839        3.5998074900       11.2550930342
  H         9.0279814605       12.6618230120        6.3862904842
  O         9.6420395547       12.0504545712        5.8215861140
  H         9.9108020867        8.2420844010       12.4883937956
  O        10.8414171914        8.5232124547       12.7127539811
  H         5.0406275413       17.3319370093        6.3774672702
  H         5.1245502114       15.9572137171        5.4241275322
  O         4.6062710227       16.3730061925        6.1976436596
  H        10.2537773256       -3.7889567304       15.2987602428
  H         9.2315761207       -4.0367708201       14.0978013293
  O         9.7998565683       -4.5936015386       14.8183941356
  O        -1.5805417420       -0.6199005478        6.4669492204
  H         7.3475714746        2.6650485936        8.7954654427
  H         8.6992664848        3.2877060204        8.1885671664
  O         7.8133654814        2.7546836396        7.8785777398
  H         8.0964646849       13.1596660773        8.7750404561
  O         8.5551463182       13.8622329014        8.1478455177
  H         4.6031286297       12.1571691637       12.3491792309
  H         6.4249747590       10.7231968899       12.9596354711
  O         5.5782462616       12.1615395499       12.5968789029
  H         6.6408607379        3.9256697105        7.1255185957
  O         6.0524229898        4.3632971366        6.3355966191
  H        10.5842213946       14.0862492875        8.2522517863
  O        11.3628385322       14.6856142298        8.6118390093
  H        13.6971637130       12.5592086439       12.1355543391
  O        14.7027413501       12.8712940155       11.9373515490
  H        10.4400660489        5.5669466939       14.2082055160
  O        10.5068682620        5.1090047531       13.2011259745
  H         6.0235914359        2.9925713146       10.7473945198
  O         6.9487102191        2.5372490713       10.5211297737
  H        10.3370799342       17.9374171613        6.1112709449
  H        10.4929751955       16.6457225624        7.1415666002
  O        10.9701059451       17.4817541854        6.8065645002
  H         6.4095892284        0.3828927095       10.8886386543
  H         7.5647226498       -0.4951629885       11.4689898874
  O         6.6460290166       -0.6085234619       10.9856276787
  H        10.8317827226        2.6298670723       11.1738240694
  O        10.0217784242        2.7062636796       11.7524027127
  H        12.7013164622       11.3529529495       13.8762987312
  H        11.2960140269       11.9337143351       13.1433437920
  O        12.2133555804       12.2486928709       13.5145717706
  H         7.2523866168       10.6946151508       10.2987546372
  O         7.7314656179       10.7370629497        9.3592165332
  H        -0.9756627003        0.1858821385        9.8888588182
  H         0.6564520999        0.1525694226       10.0984889412
  O        -0.1501679509       -0.4233995915        9.7737922720
  H         9.2060511985       13.1630489533       12.3104421154
  O         9.0763731829       12.1352322051       12.5980536858
  H        10.2945502073        7.0870682462       19.6733160818
  O        10.2957272571        6.5926061121       18.7648370435
  H        12.5379208542        2.5447183414        9.3652770761
  H        11.7485267585        1.1531990665        9.5411589257
  O        12.4281352562        1.7565350373       10.0347070932
  H         9.7463185554       15.8450903652       11.9798941028
  O         9.5788381419       14.9031287935       11.5251946037
  H         3.1875284866       15.8803345392       11.4334310477
  H         5.9962603991       12.9848863616       12.1587431713
  O         3.6868695938       15.0235453822       11.7807770885
  H        -1.6520234326        2.4815332724        6.4904420476
  O        -0.7638932861        2.3421135153        7.0317417801
  H         2.9577432733       13.2219971780       11.5499996298
  O         2.7827544838       12.2676095212       11.7889577077
  H        10.9499415199        5.1583271811        1.3589722275
  O        10.0199140572        5.6341651751        1.4633567542
  H        -1.2303769227       -3.1015810373        9.5159535657
  O        -2.1615340768       -2.9320308829        9.0279512348
  H         1.4965242114        2.4285392268        9.1457688197
  O         2.0652924597        1.8041223832        9.7746948669
  H         5.3145812051       -1.6998694326        9.4543866130
  O         4.5110419663       -2.2605744911        9.0827645215
  H        -0.1522744442       15.7131241554       14.2149163242
  O         0.2652578389       15.5404183740       13.2761922766
  H         9.8767476405       20.3788602270        5.4327778800
  O         9.2410496240       19.6130793399        5.2429932077
  H        11.2790722816       11.0493295335        9.5450310854
  O        10.6682741575       10.2800392869        9.8866765729
  H        10.0456298353        7.8625464643       15.6557236718
  O        10.0826915021        6.8285509011       15.7058777130
  H         2.0977281576       11.2937669598        8.6307697657
  H         2.6532053693        9.9139515190        6.2803491282
  C         1.2543888736       10.6469914164        8.0197432499
  C         1.9288945697        9.4921213561        7.1375240696
  O         0.2806900787       10.0170871760        8.9994458256
  O         2.9674687100        8.6842785853        8.1255411416
  C         1.1116754168        9.2436298927        9.9078197641
  C         2.3642474296        8.5584225077        9.4434120112
  C         0.8483122039        9.0744196840       11.3292781098
  C         3.1216818041        7.8708831074       10.5556700487
  S         2.2090984027        8.0485205402       12.2180536687
  H         0.6284509585       11.2554371286        7.2698302002
  H         1.0718618064        8.7578631936        6.7306446173
  H         8.9259677231        9.7826215042        7.0949372644
  H        10.3274638740        9.2302266057        4.7470335130
  H         7.3666164947        6.9846584478       13.3098634703
  H        15.9332127154        4.4290736151       12.3499814400
  H        14.1509550272        6.4025102272       11.9612630966
  H         5.3304423549        6.2444693097       14.8998997149
  C         8.4979300596        9.1241255174        6.2492074318
  C         9.6841691295        8.4428331523        5.3316972618
  C         4.4052870618        7.2810900439       10.4448176232
  C        12.4775646717        6.1935949311        8.5628290213
  S         5.5131604538        7.5365681736        9.0446161170
  S        13.6727584027        6.6734200773        7.1968222600
  C         5.1628942203        6.5846225635       11.5192212527
  C        13.2708084165        5.5353370532        9.6352501659
  O         7.7387293125        7.8126684189        6.9611941835
  O         4.5251442086        6.4122306478       12.7956367539
  O        12.7594412952        5.0486584599       10.8390702814
  C        15.1042680303        6.0381274081        8.1146756233
  C         6.8936538309        6.4996851894        9.7086801214
  C        13.7497795230        5.2425474084       11.9689488249
  C         5.4823948755        5.6351051483       13.8571580197
  C        14.7596447283        5.5415174687        9.3874621762
  C         6.4348858475        5.9256648415       11.0616176505
  C        15.0321080247        4.3234574281       11.5751940728
  C         7.0331335478        5.8341126111       13.4278057925
  O        10.7521568139        7.6272172231        6.2918563185
  C         8.6176227353        6.9356511526        7.6673302712
  O         7.2375016534        5.1880427178       11.9795265014
  O        15.6733134945        4.8805042147       10.2621614576
  C        10.0812440547        6.9733892876        7.3712758754
  C         8.2717258589        6.3367077443        9.0110040790
  C        10.9118240094        6.3299763990        8.5188887503
  S         9.8392621471        5.5084376680        9.8178390340
  H         7.6297404426        9.5313710754        5.5313977300
  H         9.2033986472        7.6559469143        4.5720095082
  H        14.7447899206        3.1322689775       11.4166051483
  H         7.6910161453        5.1477519162       14.0686848884
  H        13.2286311629        4.9581421607       13.0137443878
  H         5.0432670834        4.5274812935       13.9924844153
  H        16.1394130631        6.2943397869        7.6274130715
  H         0.1080678713        9.6085186814       11.9622447091
  O         6.8976356525        9.7807383383       13.0970727994
  O         6.9768934550        9.2378475572       11.7996131053
  H        10.4663976306       14.8295080802       10.9755296422
  H        11.0960549087        5.8602005837       12.7698710749
  H        14.6138250776       13.5804050735       11.1383885810
  H        10.5060439683        9.2555975140       13.4229157471
  H        12.1682664857       14.4815925206        8.0049220346
  H        10.4613052440       12.0196934276        6.4933920518
  H         0.0319428345       14.4981677838       13.1791761362
  H        10.5579092958        6.6386725838       16.6690092890
  H         7.6957426104        3.0379841644       11.0044170847
  H        10.2518430336        3.5429179555       12.3276945582
  H         9.8280960255        5.6954619222       19.0024913581
  H         9.6249114432        5.0260701370        2.2149971719
  H         4.7406955225       -3.2275496670        9.2203044806
  H        -0.0500798879        2.4033551717        6.2781742101
  H        -0.8278894287       -1.3555735298        6.5201180273
  H        -1.1576076891        0.3516575239        6.6498913178
  H         5.6793847676        5.2431184873        6.7194710108
  H         3.7274802294        0.2858675881        7.3781423733
  H        -2.3960284507       -1.9865262455        9.4058659212
  H         2.3671170950        1.0747061322        9.0499772949
  H         8.3591979294       19.7988384733        5.7242463698
  H         8.6695234123       10.4975689906        9.7569547058
  H         9.4136305889       11.6708705238       11.7253750857
  H        11.2611989215        9.7320676395       10.5535169843
  H         7.9859667754       14.6278022575        8.4537768460
  H         3.7987470682       15.3487934014       12.7608625189
  H         1.7899252800       12.2353088290       11.9359376949
     165
 i =     8050, time =     4025.000, E =     -5831.5093564002
  H         3.5567713095       -0.8208740306        8.3238879263
  O         2.9698923194       -0.0201335413        7.9710375608
  H         4.6029100375        4.3632985592       10.4205929772
  H         3.6926966005        3.0937985232       10.6178995266
  O         4.4197281937        3.6280730426       11.1671025792
  H         8.9595302035       12.7953731076        6.0874795167
  O         9.6357068241       12.0571177249        5.7633602458
  H         9.9609736988        8.5862549250       12.6882145260
  O        11.0237465739        8.4153502285       12.7981013287
  H         5.1416469469       17.3301537781        6.2738715902
  H         5.0042296821       15.8786954174        5.3618554923
  O         4.6484992756       16.4238744908        6.1740951162
  H        10.2993573980       -3.7466552275       15.1259705064
  H         8.9718298426       -4.1882454797       14.3339724716
  O         9.8043515349       -4.5993122494       14.7772396043
  O        -1.5493730001       -0.5908521471        6.6860095253
  H         7.7712835939        2.5654417065        8.7655956639
  H         8.9045438556        2.7955017153        7.6882887952
  O         7.8801438216        2.5754392195        7.7563980497
  H         7.8607536770       13.0987119898        8.8808324576
  O         8.3519768241       13.7364934238        8.2278099624
  H         4.5492189690       12.0695142679       12.3666386098
  H         6.3373546227       10.7420572845       12.7445163131
  O         5.5614850489       12.1504347764       12.5826069505
  H         6.6027225095        3.8129959617        6.8334529878
  O         5.9240958550        4.3686646378        6.2231721550
  H        10.3279698757       14.4138010620        8.4048604323
  O        11.3540155220       14.6365406002        8.5816059362
  H        13.7727714739       13.2094037473       12.2048346126
  O        14.7447357696       13.0534605430       11.9288754359
  H        10.3928655962        5.6642782661       14.1516696140
  O        10.6736719593        5.1633907258       13.2758438321
  H         6.1560067343        2.7897342525       10.9843656900
  O         7.0937749221        2.3784603046       10.6739690889
  H        10.2702563279       17.7636144432        6.0209281163
  H        11.0150867156       16.5351013682        7.0491185361
  O        10.9039467682       17.5772808977        6.8576673995
  H         5.9900290109        0.0772579451       11.3718684491
  H         7.4956658796       -0.0491310284       10.9466981515
  O         6.6846751372       -0.6854889951       11.1149011711
  H        10.7583916329        2.6118148062       11.1677985477
  O         9.8947939958        2.6822750676       11.7495539474
  H        12.7655162681       11.5081494289       14.1329660879
  H        11.3441949343       11.7841529867       13.2166840357
  O        12.2716969300       12.2221736273       13.5874694993
  H         7.3868213446       10.1279141253       10.2614336315
  O         7.7320079866       10.5960497649        9.4176002444
  H        -0.5944747386        0.3428324075        9.8643803508
  H         0.9524969323        0.0466043920        9.4924159484
  O         0.0748666712       -0.4389793600        9.6812174977
  H         9.1838294591       12.9739447176       12.5093240762
  O         9.1654213233       11.9221332480       12.5633063649
  H        10.5498493096        7.5620516175       19.3090011580
  O        10.1696811742        6.6819165705       18.8826495509
  H        12.8168900813        2.5251164648        9.4857812656
  H        12.1434843080        1.0718675985        9.5004948650
  O        12.4496596266        1.8314353442       10.1439872282
  H         9.5276367314       15.8865774609       11.7714125658
  O         9.3721025769       14.8405030503       11.6543365937
  H         3.2588466623       15.9669881763       11.3920611675
  H         6.0108278770       12.8638675636       11.9806641129
  O         3.7316351520       15.0908834405       11.6239687514
  H        -1.5625886452        2.7741422897        6.6482864312
  O        -0.7052442968        2.2760296040        7.0022709765
  H         2.7229817786       13.2934947155       11.5530613665
  O         2.7911964197       12.2681913992       11.6684439547
  H        10.8883472908        4.9658241972        1.7972652931
  O        10.1409298042        5.6601955353        1.6753129453
  H        -1.1646414471       -3.6375396425        9.5636873891
  O        -2.0040884204       -3.1424147450        9.1326472719
  H         1.4673770676        2.6198528432        9.4254750729
  O         1.9854984158        1.8013124325        9.8116348495
  H         5.3223852971       -1.8388947290        9.6482757247
  O         4.5851860721       -2.3566288596        9.0975158207
  H        -1.0168323662       15.6311224474       13.1523559960
  O         0.0288289193       15.5282889117       13.1622843805
  H         9.6749475683       20.3885670891        5.2898272300
  O         9.0463549872       19.5290960131        5.1860222775
  H        11.4667441118       10.6099281414        9.6048618613
  O        10.5746745836       10.2066346394        9.9631083122
  H         9.9175826772        7.8814746176       15.2023001258
  O        10.0146002417        6.9660999638       15.6815964112
  H         1.9588743660       11.4545583517        8.6379380367
  H         2.7051926351        9.9898580195        6.4126759500
  C         1.1592259562       10.7822927254        7.9967117806
  C         2.0232232625        9.5426762184        7.2880460881
  O         0.2218181711       10.0460786782        9.0992197916
  O         2.8988703919        8.7672853153        8.2081654891
  C         1.0388219139        9.2594387620        9.9902443751
  C         2.2682811758        8.5526001006        9.4979036007
  C         0.9027905357        9.1542951246       11.4601759492
  C         3.0552191458        7.8314199296       10.5556150139
  S         2.1703946596        8.0580836358       12.1751960588
  H         0.4791786954       11.3258253986        7.2477209335
  H         1.2126985173        8.7925805213        6.8280622686
  H         9.0551632906        9.5078193882        7.3341570489
  H        10.3648021627        9.3067506952        4.9910795976
  H         7.2853596372        6.9597729460       13.2796225852
  H        16.0195632272        4.5760222163       12.3338803522
  H        14.0746246240        6.3669723408       12.1666720133
  H         5.1800028865        6.0433006941       14.9323251823
  C         8.5514977541        9.0090826473        6.4103715762
  C         9.7423023585        8.4390851639        5.4610731725
  C         4.4267693981        7.3828159097       10.4969600178
  C        12.4187437345        6.0841653646        8.3991291414
  S         5.5620714999        7.6001660205        8.9462194034
  S        13.5882765265        6.7545693624        7.0157742910
  C         5.1226990873        6.5822736186       11.5651108749
  C        13.2290370826        5.5614043017        9.5298886421
  O         7.7102706198        7.7935550922        6.8595541316
  O         4.5897456423        6.3944006035       12.8822393890
  O        12.6780368696        5.1037739193       10.7557646019
  C        15.1358388428        6.1318963370        7.9930868915
  C         6.9457721588        6.5628523317        9.8069101775
  C        13.8303949001        5.1887993531       11.9700403533
  C         5.4909647404        5.6520807299       13.8311757576
  C        14.7585390453        5.4832356972        9.2185535266
  C         6.4950921939        6.0903917918       11.1484158459
  C        15.1072007623        4.3992945401       11.5851721111
  C         7.0295189942        5.8025778511       13.4441131120
  O        10.6553537851        7.6105350498        6.3144422503
  C         8.6228137744        7.1172750827        7.7818530501
  O         7.2544322040        5.2584382688       11.9701408721
  O        15.7106729036        4.8746498838       10.1793152107
  C        10.0564733164        6.9636796904        7.4013491513
  C         8.2260010558        6.4818046811        9.0848805277
  C        10.9362559196        6.2267504259        8.3878397573
  S         9.7233570719        5.6174151999        9.8094292938
  H         7.7767419687        9.6578552278        5.7765464383
  H         9.3227270328        7.7768578810        4.5635072826
  H        14.9136029781        3.1870029784       11.4900426531
  H         7.6410310553        5.1728338835       14.1644089806
  H        13.2620160620        4.6485702692       12.8830411987
  H         5.1985423198        4.4796205937       13.7874872699
  H        16.1628781969        6.1313906007        7.4094628051
  H         0.0336656919        9.5135787734       12.0456737361
  O         6.9890221571        9.7641730647       13.0728811334
  O         7.0734478580        9.0013084683       11.8011810987
  H         9.8189362233       14.6980528714       10.7343768932
  H        10.9989716637        5.9720368979       12.6882673105
  H        14.8622808462       13.6426026522       11.0352676873
  H        11.0475166455        9.1028029513       13.5384385559
  H        11.7831915456       14.5805304409        7.6556304632
  H        10.5049843454       12.4261466551        6.1534710314
  H         0.0292998033       14.5307690038       12.8352530401
  H         9.6067963996        7.1700771274       16.6243138242
  H         7.8461149387        2.8523695103       11.2303221432
  H        10.2679421305        3.1789065196       12.6045914148
  H         9.4272367440        6.3637868070       19.5362902189
  H         9.3228014009        5.0336632485        1.8445281221
  H         4.6201074824       -3.3751043695        9.4259848764
  H        -0.0075783924        2.6544161135        6.3427507277
  H        -1.2136375373       -1.2200548772        7.4369613453
  H        -1.0991071959        0.3207778040        6.8565580528
  H         5.4286121489        4.8942728571        6.9922516141
  H         3.7228150319        0.4450332518        7.2996982297
  H        -1.8937154424       -2.1882390694        9.5576044132
  H         2.5090923541        1.4585622570        8.9638991866
  H         8.0932381743       19.9076529703        5.4691297981
  H         8.7692123480       10.4929866967        9.6986177055
  H         9.4551266546       11.7181060819       11.5903444147
  H        10.7722797000        9.4638552083       10.6605869424
  H         7.8429720116       14.6339221191        8.5068533435
  H         3.5636178868       15.1716743784       12.6236158115
  H         2.0976341203       12.0817003893       12.4291522861
     165
 i =     8100, time =     4050.000, E =     -5831.5071939317
  H         3.7176699656       -0.6590875030        8.4173132796
  O         3.0051275878       -0.0126190572        7.9720101013
  H         4.6253065774        4.2544345249       10.1983482926
  H         3.9615798066        2.8367326975       10.5366823179
  O         4.5432118586        3.6063603714       11.0088159028
  H         9.0591471502       12.5333156022        6.4476323878
  O         9.6277285101       12.0612549578        5.7105920289
  H        10.0782319939        8.4169264443       12.7110907026
  O        11.1430967513        8.3103234234       12.8176958700
  H         4.7382925735       17.5110593977        5.9560078280
  H         5.0518222733       15.9618065175        5.2986151647
  O         4.7046062404       16.4986865602        6.0998079239
  H        10.0343227521       -3.7898798938       15.2519481404
  H         9.4525025028       -4.5334940298       13.9354931337
  O         9.8436391318       -4.7184448295       14.8742893650
  O        -1.5356144441       -0.6121562698        6.9781324943
  H         7.8892390538        2.4512531106        8.6950824171
  H         8.9004630598        2.5730232039        7.5367463851
  O         7.9228680101        2.3893143172        7.6598696589
  H         7.7717074005       12.6859194748        8.5890845450
  O         8.1829811223       13.6454189359        8.3390222793
  H         4.6850488205       12.0150037845       12.1057684319
  H         6.2708361572       10.5259230695       12.5828781541
  O         5.6056255986       11.9646020759       12.6188909173
  H         6.6197827521        3.9267599812        6.8562384504
  O         5.8721439663        4.2640554647        6.2173207825
  H        10.2940575498       14.2621790759        8.3543175624
  O        11.2505083553       14.6120697537        8.5319786526
  H        13.8689531834       12.6460594556       12.2358652061
  O        14.8008899572       13.0420623536       11.9870457487
  H        10.8512616448        5.6870462701       14.2948150312
  O        10.8481927800        5.2283519406       13.3998486905
  H         6.4311774166        2.8021578183       11.0334844263
  O         7.2528327778        2.1863656140       10.8053733729
  H        10.6898177382       18.0986750704        5.9930606830
  H        11.1525539595       16.6576956218        6.8661884207
  O        10.8863025291       17.6727712919        6.9177378492
  H         5.7658278857       -0.1375551871       11.3730585908
  H         7.3046098589       -0.1976037697       11.6085722163
  O         6.5704220181       -0.7811450547       11.1293896768
  H        10.7463198205        2.6471119462       11.1524910804
  O         9.8320781007        2.6294992759       11.7758545285
  H        12.7394155667       11.4379235097       14.1431634236
  H        11.4121096397       11.8668086614       13.2290886278
  O        12.3042497953       12.2290968426       13.6385538484
  H         7.2766894666        9.7385034881        9.9509604971
  O         7.7292340784       10.5383414256        9.4567943850
  H         0.1216725153        0.4761951188       10.0728407688
  H         1.1577895465       -0.3243862036        9.0365943091
  O         0.1655891097       -0.3823156516        9.4375460000
  H         9.0855348215       12.7914605067       12.2942624180
  O         9.3179804473       11.7971546526       12.4207807959
  H        10.8008708025        7.3796922129       18.5747089826
  O         9.9844481013        6.8729910485       18.9367795117
  H        12.8585352128        2.6856069962        9.6232820766
  H        12.0184709178        1.3272442989        9.5269131646
  O        12.5102177886        1.9024652792       10.2450816579
  H         9.7109800390       15.6882643376       11.9333785049
  O         9.2098765245       14.7881747371       11.7210487569
  H         2.8674014780       15.5606404533       11.1082360428
  H         6.2653616352       12.6980347876       12.2267768137
  O         3.7513403172       15.2116398155       11.5142585573
  H        -1.5582712798        2.8152043371        7.0517809054
  O        -0.6926258350        2.2473412351        6.9904973942
  H         2.8659188570       13.2568215236       11.2562338000
  O         2.7824649625       12.1974585084       11.5494125530
  H        10.8826525991        4.9013718102        1.7885493100
  O        10.1923261835        5.6719485367        1.9586539019
  H        -1.0331860669       -3.8003109802        9.5510213377
  O        -1.8852050743       -3.3536841131        9.2129251349
  H         1.6856574942        2.8507418902        9.6337694922
  O         2.0074157074        1.9089805294        9.8740991505
  H         5.4139959622       -2.0314627287        9.7926606373
  O         4.7251825507       -2.4254671001        9.1223135457
  H        -1.0166661350       15.7410525134       12.3982681665
  O        -0.2456879472       15.6985032676       13.0831858066
  H         9.3976087380       20.3125737834        5.1264629857
  O         8.8626941656       19.4303454256        5.0841511850
  H        11.3754186756       10.7344865248        9.9314457105
  O        10.5258365909       10.1202680914       10.0678585440
  H         9.6919073137        8.1692005865       15.5023425485
  O         9.8925797902        7.1423817026       15.6363169696
  H         1.8460735012       11.5890427132        8.5631817133
  H         2.6891479445       10.3326820184        6.5806876329
  C         1.0502001564       10.7732184642        8.0789178895
  C         1.9506097174        9.7173056653        7.2770183310
  O         0.2464203744       10.1267073675        9.1707750719
  O         2.8044545601        8.8221852793        8.2662340625
  C         1.0326927472        9.3248925340       10.0774311860
  C         2.2909486281        8.7042335088        9.5919634875
  C         0.7700990408        9.1561100280       11.4931475503
  C         3.0587580954        7.9103713542       10.6076652675
  S         2.0819021224        8.0530557489       12.2236512553
  H         0.2636045861       11.2223213392        7.3703995913
  H         1.3009237236        8.9644251057        6.6455910595
  H         8.9318242649        9.6467149517        7.3152695411
  H        10.3515568833        9.4886003185        5.1901867779
  H         7.2825234062        6.9086816349       13.6832555945
  H        16.0398859530        4.7080035901       12.1512427216
  H        13.9393288989        6.3396200486       12.1244126560
  H         5.1133162676        5.8120809770       14.8903081346
  C         8.5110474221        9.0893194402        6.3830392131
  C         9.6991238373        8.5870089261        5.5018646961
  C         4.4474108414        7.3968601845       10.4728963112
  C        12.3095466487        6.0144152084        8.3789976611
  S         5.5453113096        7.6087611547        8.9082433232
  S        13.5065607457        6.7409444749        6.9173152696
  C         5.1905403423        6.6793483572       11.5738097701
  C        13.2266974570        5.4892562510        9.4485706638
  O         7.6991971855        7.8160891859        6.9512475452
  O         4.5865030566        6.4710453943       12.8069640900
  O        12.6863218603        5.1284603900       10.7561430690
  C        14.9786020064        6.1608314677        7.8605821045
  C         6.9445709845        6.6565937148        9.7453741829
  C        13.7173509885        5.1857891650       11.8176455091
  C         5.5731503929        5.5223231283       13.8211789077
  C        14.7326933290        5.5043917663        9.1192549127
  C         6.6026975598        6.2221479569       11.1250792733
  C        15.1520580750        4.4622774576       11.4103346632
  C         7.1567280481        5.7493558989       13.5638572784
  O        10.7176231738        7.4743792194        6.2766069195
  C         8.6574097650        7.1244978120        7.8049755281
  O         7.3948513963        5.4268725863       12.0336916505
  O        15.7498005638        4.9262318510        9.9887777394
  C        10.1233998122        7.0291811484        7.5082095464
  C         8.2235755744        6.5830374918        9.1320908632
  C        10.8942336891        6.1690917711        8.4316412973
  S         9.7153933936        5.7036407454        9.8422990904
  H         7.7007617794        9.6627605681        5.7028306473
  H         9.3512866634        8.0357517374        4.5230573257
  H        15.0835674023        3.2542703132       11.3068055832
  H         7.7647372543        5.0213386093       14.1869130665
  H        13.2151126711        4.5746078645       12.7192328128
  H         5.2514406425        4.4094960077       13.5223008106
  H        16.0848072723        6.4042772949        7.5179749922
  H        -0.0053640033        9.7169208324       12.0430297261
  O         7.0147931817        9.8051514284       12.9570731216
  O         7.2140028791        8.7931160913       11.9414709823
  H         9.5650890163       14.5157793614       10.7724894977
  H        10.5409484201        5.9886035055       12.8013225671
  H        14.8111392979       13.1977396279       10.9349601520
  H        11.2107742380        9.0551409047       13.5750800504
  H        11.8147769538       14.2889802301        7.7186521465
  H        10.4867166941       12.6652825038        5.6243198553
  H         0.0486529280       14.7336319943       12.9111273047
  H         9.5739001546        7.0317707682       16.5875187423
  H         8.1201312449        2.6264323851       11.2483001971
  H         9.8953951595        3.5813468743       12.2433356948
  H        10.2032350737        6.6144504698       19.9259180502
  H         9.4021710664        5.1665387517        2.4066633456
  H         4.1672921361       -3.1090412007        9.6525513687
  H        -0.0827240943        2.8941353574        6.4322138045
  H        -0.9808120837       -0.8796580259        7.7973663885
  H        -1.0930650890        0.2662264315        6.7668930836
  H         5.4608345698        5.0497797122        6.7480009399
  H         3.7076565505        0.4485570151        7.2129869294
  H        -2.0393434008       -2.5938419109        9.8859431150
  H         2.3167125822        1.6020397446        8.9288508726
  H         7.8573033716       19.8261842133        5.1492964196
  H         8.7055262525       10.1729154974        9.3750821262
  H         9.1714789109       11.4100076034       11.4433514373
  H        10.7300613265        9.4566096793       10.8349682829
  H         7.3293021439       14.2652453287        8.3355011702
  H         3.4800173183       15.1299800455       12.5630391376
  H         1.8826459474       12.2247895834       12.1354469852
     165
 i =     8150, time =     4075.000, E =     -5831.5089221661
  H         3.8333511228       -0.6384679181        8.3262664650
  O         3.0407072959       -0.0058339982        8.0015235328
  H         4.3599781800        4.1900592339       10.0796538999
  H         4.0689077780        2.7799929712       10.6517224735
  O         4.6759753839        3.5805868382       10.8519735552
  H         9.2636333562       12.5948146480        6.5261785001
  O         9.6084472926       12.0536994580        5.6999731812
  H        10.1800593304        8.0469352314       12.7216701909
  O        11.1647483754        8.2795259260       12.7624092327
  H         4.9391939458       17.5433123690        6.1821143243
  H         5.0876269530       16.2282326286        5.1155397307
  O         4.7162404959       16.5393587612        6.0138663981
  H         9.7502862049       -4.4197053181       15.8786991282
  H         9.2740934515       -4.4220912133       14.2134659960
  O         9.9153764188       -4.8482053643       14.9356720922
  O        -1.4582591890       -0.6992899526        7.1797063140
  H         7.7161660203        2.0557104965        8.6491646079
  H         8.8380796472        2.6927488283        7.7404599855
  O         7.8834640060        2.2629487952        7.6078638177
  H         7.7333757501       12.6659987845        9.0143952936
  O         8.0694335465       13.4736928523        8.4053716789
  H         4.5705611458       11.5414408907       12.7493630011
  H         6.7156192556       10.5899542148       12.3766174921
  O         5.6068613090       11.8112011031       12.6305686861
  H         6.3721566444        3.6302541406        7.0093504713
  O         5.8968323764        4.1495203690        6.2612380640
  H        10.3602426924       14.0151175845        8.1240685102
  O        11.0479032007       14.6542240147        8.5657026904
  H        14.0146613334       12.4794105941       12.5356106869
  O        14.8899873586       12.8620001706       12.0246520224
  H        10.7117829497        5.6637689527       14.4316432870
  O        10.9856986535        5.2248186297       13.5033042563
  H         6.7378362108        2.8554247680       10.8226201799
  O         7.3299471476        2.0097253965       10.8506713805
  H        10.6480883342       18.2241546851        6.1253984983
  H        10.7537055514       16.7826571968        6.9573593795
  O        10.9619237123       17.7635806012        6.9831628586
  H         5.8653122832       -0.0740895894       10.8781121544
  H         7.3223900564       -0.5165538072       11.1263592706
  O         6.3352246161       -0.9135195050       11.1834143088
  H        10.8525285372        2.6259314979       11.2416195059
  O         9.9171184392        2.6850975179       11.8276066725
  H        12.1126945661       11.4596936872       14.3059219846
  H        11.5937793869       12.1549185278       12.9653246125
  O        12.3583094124       12.2217038082       13.6101951504
  H         6.9488406741       10.0221588487        9.9839948120
  O         7.7438600357       10.5185960486        9.4482179403
  H         0.5921434275        0.5434455637        9.4845814209
  H         1.0582517960       -0.7022114401        8.5802040065
  O         0.2697006515       -0.4225207763        9.2506073686
  H         9.3488884972       12.7522181686       12.1458549359
  O         9.4929346707       11.7156668372       12.2803155619
  H        10.6599167326        6.9163943370       18.2967322850
  O         9.8879550302        7.1024593847       18.9747637459
  H        12.5946306356        2.7713129103        9.7064571076
  H        12.1667410915        1.2210017304        9.6380611103
  O        12.5273115037        1.9519921292       10.3343572974
  H         9.3584988932       15.5085786447       12.3589442752
  O         9.1430545042       14.6588655701       11.7600220861
  H         3.0795295396       16.0935872560       11.0628892936
  H         5.7394642357       12.7302992193       12.0974044124
  O         3.6574200237       15.2688238277       11.4609640700
  H        -1.7078751982        2.6642495876        7.0679033068
  O        -0.7175258448        2.2967231382        7.0202875172
  H         2.9723880061       13.2205520351       11.5655803921
  O         2.7798008151       12.1553189091       11.3755029662
  H        10.7788381623        4.8779726103        1.8855421739
  O        10.2372765113        5.6799843282        2.2482722812
  H        -1.2726387615       -3.7477661136        9.9548488611
  O        -2.0151761635       -3.4323456283        9.3209184575
  H         1.7644606780        2.9783514845        9.4482658435
  O         2.0788586248        2.0769802250        9.9117898279
  H         5.5958424458       -2.3448474621        9.8261451197
  O         4.8396606563       -2.4453308812        9.1301245674
  H        -1.1223824878       16.2016380461       12.1767616230
  O        -0.4816859969       15.9823167531       12.9657736285
  H         8.8215746770       20.3907554401        5.2478343326
  O         8.7465013137       19.3929004936        4.9169345995
  H        11.2203193487       10.3381240537        9.4375085837
  O        10.5508658154       10.0117504932       10.1688566816
  H         9.6412109016        8.2733099305       15.9671382134
  O         9.7472311841        7.3256049058       15.6183921369
  H         1.7569179591       11.7496175542        8.6707421649
  H         2.6756601487       10.2921240920        6.5360480720
  C         1.0518905163       10.9205327602        8.1157812064
  C         1.8754300548        9.8279800423        7.2613225808
  O         0.1826896711       10.1121699487        9.2223486980
  O         2.7910721392        8.8918835889        8.2284247691
  C         1.0884162519        9.4394417069       10.1276207105
  C         2.3614695666        8.7925827203        9.5790253638
  C         0.7365955999        9.0637730301       11.5114751340
  C         3.0975527596        8.0952449081       10.6745875536
  S         2.0186384886        8.0278885191       12.3335843357
  H         0.1920184284       11.3095885658        7.4650226810
  H         1.1304596110        9.1415361193        6.6934556072
  H         8.6515308076        9.8849738191        7.2214160519
  H        10.5375140718        9.4925724071        5.2940160584
  H         7.3135733419        6.8052082872       14.0564513932
  H        16.0480542225        4.6324068770       11.9497563042
  H        13.9701030537        6.3954148334       11.8078954977
  H         5.2265733226        5.6323323400       14.7711858002
  C         8.4703870835        9.1504490911        6.3188515375
  C         9.8005991134        8.6309446057        5.4905361312
  C         4.4106151524        7.4041011872       10.5096838431
  C        12.3149907743        6.0777380940        8.3174145084
  S         5.4448510936        7.5798101025        8.9551853475
  S        13.3463303641        6.6244742119        6.9542321393
  C         5.2125923971        6.7161920910       11.5940529579
  C        13.2409490886        5.4411210804        9.3541804077
  O         7.7574450606        7.9435312912        7.0115081313
  O         4.7587830290        6.4703493286       12.8858616532
  O        12.6563770575        5.0129796783       10.6335168627
  C        14.9476931101        6.1717526381        7.7506400179
  C         6.9952218838        6.6697985566        9.7649667997
  C        13.8309329975        5.2221443059       11.7569550029
  C         5.5227493941        5.4559574371       13.6259223127
  C        14.6904694128        5.5449710187        9.0271866126
  C         6.6186278293        6.2509971584       11.1205765094
  C        15.1512365496        4.4793102614       11.2021414545
  C         7.1272939718        5.7757619213       13.5216401685
  O        10.6044231554        7.5395634884        6.1779316360
  C         8.6500219800        7.1735654798        7.7589179574
  O         7.6038986661        5.7110377977       12.0137531102
  O        15.6789764642        5.0541351536        9.8984140022
  C        10.0426708835        6.9673165730        7.3821152277
  C         8.2957503052        6.5956664278        9.1413064193
  C        10.9047052477        6.3740321905        8.4673448968
  S         9.8063928736        5.7080694814        9.9665386758
  H         7.6409408820        9.5037885532        5.5369717783
  H         9.5003182572        8.2575501230        4.4166367586
  H        15.0208251357        3.3077242964       11.0746036840
  H         7.5498247982        4.8217831465       13.9677451115
  H        13.4139898017        4.7028384220       12.7447833919
  H         5.2647317347        4.3314918205       13.3362379451
  H        16.0147822239        6.3563000442        7.2917644659
  H        -0.2137473554        9.2732940681       12.0602645725
  O         7.1037928922        9.7027373736       12.9646165813
  O         7.3750969028        8.6871041314       12.0379240695
  H         9.4921340139       14.9430359040       10.8191005647
  H        10.8946402057        5.9881512306       12.7768632157
  H        14.5389528119       13.3775583484       11.1822178561
  H        11.2685781568        8.5443777025       13.8107132907
  H        11.8999631259       14.3740456648        8.0004574565
  H        10.2488065763       12.6542096108        5.1544275822
  H        -0.5786823102       14.9382698883       13.1367049071
  H         9.4901332515        6.7487125499       16.5032813421
  H         8.2916708797        2.3958616775       11.0788187791
  H        10.2028875296        3.2529503565       12.6628216637
  H        10.0776235341        6.5356765365       19.8188996710
  H         9.5691810444        5.2503103013        2.9335936149
  H         4.0945148254       -2.7658576820        9.7619395432
  H        -0.2819874550        3.0025285804        6.4202700380
  H        -0.9706055416       -0.2162409538        8.0028796980
  H        -1.5411471752        0.1971482108        6.5979287367
  H         5.9587233049        5.1318409044        6.5726352978
  H         3.5627516641        0.4154078855        7.1324965279
  H        -2.2902476153       -2.5125724906        9.6981505014
  H         2.4461686839        1.5938792688        9.0532940919
  H         7.8062802752       19.2253861621        5.2938537287
  H         8.6256678706       10.1471533153        9.8445296674
  H         9.1352178591       11.3581918815       11.3892433553
  H        11.1067528113        9.5648560864       10.9498532590
  H         7.3101269105       14.1466028732        8.3302130675
  H         3.7731472345       15.4893628826       12.4473301237
  H         1.7390826737       12.1321319819       11.4840119789
     165
 i =     8200, time =     4100.000, E =     -5831.5077126485
  H         3.7998619652       -0.7038841970        8.3914863020
  O         3.1086066418        0.0166133291        8.0505202839
  H         4.3641816205        4.4502941013       10.3080915420
  H         4.1060595859        2.8812290345       10.5354161849
  O         4.8385178080        3.5933670418       10.6837894852
  H         8.8396627155       12.5226586326        6.2753047729
  O         9.5912772359       12.0470402140        5.7259765103
  H        10.1228666381        8.3461062615       12.3594727076
  O        11.1343774118        8.2258533419       12.6831355233
  H         4.6370377408       17.5525889616        6.0627544614
  H         5.0062479735       16.3107193713        4.9509094712
  O         4.6744266877       16.5127476405        5.9350660864
  H         9.5605170238       -4.4568941408       15.8932464385
  H         9.4984816739       -4.5916184480       14.1795435601
  O         9.9996988632       -4.8979900518       15.0643420771
  O        -1.5253443931       -0.7466841877        7.2863387534
  H         7.6021864178        1.7906051729        8.6158598215
  H         8.5319705088        2.9221219817        8.0096134830
  O         7.8054197134        2.1948933303        7.6370987255
  H         7.8043408443       12.3304117700        8.7914476348
  O         8.0739942172       13.2668235138        8.4483053991
  H         4.5824533981       11.3235858911       12.5094701281
  H         6.6363591313       10.2625259373       12.7625260516
  O         5.5176253321       11.6932145010       12.6882926792
  H         6.6882011805        3.5651480659        7.0334288836
  O         6.0585721859        4.0480479230        6.3828011745
  H        10.0200861550       14.1096910273        8.6576716495
  O        10.8680628090       14.7508961086        8.6055374346
  H        14.1680667086       12.4532805998       12.7861265606
  O        14.9368297970       12.6322759161       12.0344202100
  H        10.5451364011        5.8190195834       14.2476611453
  O        11.1055099350        5.1555629083       13.6148013744
  H         6.6130803042        2.6015796118       10.7111023260
  O         7.3681816903        1.8757717705       10.7828533124
  H        10.3738783324       18.2814242094        6.4200861044
  H        10.6750102262       16.9644473552        7.5010419791
  O        11.0487626035       17.8292473094        7.0540292643
  H         5.6925451454       -0.0628555677       11.0969036531
  H         7.0837644990       -0.7192104262       11.4427119218
  O         6.1301495074       -1.0313087344       11.1585047522
  H        10.9970814986        2.3064148738       11.6082344041
  O        10.1086812472        2.7310267025       11.9478680998
  H        11.8327023067       11.8201178165       14.2920333385
  H        11.6475270377       12.1606137384       12.7421870591
  O        12.3696090571       12.1736747102       13.5217585316
  H         6.8367560215       10.2200152885        9.6729711539
  O         7.7730809972       10.5470776052        9.4749694745
  H         0.6930934202        0.4697671634        9.4980221550
  H         1.3469098737       -0.6421748375        8.6906823962
  O         0.4521036848       -0.4728852752        9.1561178248
  H         9.3085241673       12.7085320874       12.1070193609
  O         9.6749532133       11.7266318592       12.2556231381
  H        10.7499362304        6.8183647077       19.0452225507
  O         9.8218543627        7.2862808158       18.9539109190
  H        12.4340220264        2.7424644765        9.7261220488
  H        12.1472791644        1.1653486989        9.8139852189
  O        12.4885160469        1.9624249019       10.4208187132
  H         8.9337705899       15.4011184425       12.2829405076
  O         9.1241753338       14.5340080545       11.7479914271
  H         2.5728689214       15.6661585472       11.6068077903
  H         5.6536528744       12.5199009023       12.0147484145
  O         3.5674550718       15.3449293621       11.4660575663
  H        -1.8379501790        2.5193073247        6.9078644058
  O        -0.8088819733        2.3925788824        7.0627198702
  H         2.7167008203       13.0644886344       11.6547279745
  O         2.7647863505       12.1853812890       11.1964715157
  H        10.9466040222        4.9003975130        2.3685801668
  O        10.2751487595        5.6663910086        2.5248711032
  H        -1.6284279410       -3.1544476173       10.2210016787
  O        -2.3002441370       -3.4030045151        9.4081510589
  H         1.7765691885        3.0226792608        9.2574623430
  O         2.1565682067        2.2230158002        9.8141159654
  H         5.3974079158       -1.8315969391        9.7311271006
  O         4.8819245460       -2.4779553077        9.0796629133
  H        -1.3462308740       16.5344579185       11.9753907450
  O        -0.7246192803       16.3245801829       12.8141185603
  H         8.3645582023       20.0363006165        5.5441349980
  O         8.6854213586       19.4052942925        4.7788914262
  H        11.3635674142       10.4132606644        9.8188439853
  O        10.5901670045        9.7969966628       10.1950497152
  H         9.4027118168        8.3616528896       15.2839369602
  O         9.5949908938        7.3547967303       15.6510489088
  H         1.8254914268       11.5669336284        8.9027536425
  H         2.5829559225       10.3446536289        6.6556048323
  C         1.0159153053       10.9667201218        8.2458218506
  C         1.8099858438        9.8677179587        7.3906922099
  O         0.1865961485       10.1502476864        9.2357305437
  O         2.7738537936        9.0071658457        8.3028836584
  C         1.0384430133        9.3746129042       10.0995997034
  C         2.4476016415        8.9082127910        9.6849914822
  C         0.6695896925        9.0133674389       11.4722408506
  C         3.1330378380        8.1291221893       10.7562217651
  S         2.0578164081        8.0215874273       12.2916021930
  H         0.2383486848       11.6094513321        7.6876508756
  H         1.1084041086        9.1525742682        6.8321197820
  H         8.7862711347        9.8572684584        7.2234319305
  H        10.5213682638        9.5737811163        5.3084857165
  H         7.2569322052        6.8003461950       14.0241514810
  H        15.9488589088        4.3298138037       12.0252131188
  H        13.9947112930        6.3626510765       11.5509439817
  H         5.2644192574        5.0287638308       14.6569282298
  C         8.4877766449        9.2118205217        6.2783990002
  C         9.7560269301        8.7262442531        5.3894704746
  C         4.4537375637        7.4345237417       10.6109539996
  C        12.2644205117        6.0979117860        8.3781613296
  S         5.4099738380        7.5262477682        8.9805984876
  S        13.2493815340        6.5870383564        6.8076525648
  C         5.2063641787        6.6675579598       11.6371821690
  C        13.2248910525        5.4690324707        9.4112022048
  O         7.6832827885        7.9893376481        6.9842786213
  O         4.7386222812        6.5913026382       12.9452883753
  O        12.7696371970        4.8831729169       10.6085112036
  C        14.8382924249        6.1390994596        7.6367952060
  C         6.8935383988        6.6999166194        9.7732343113
  C        13.8892010557        5.2254890498       11.6042032490
  C         5.5860346371        5.2914004370       13.5621015755
  C        14.6334578808        5.5263609239        8.9751944254
  C         6.6495450494        6.3862105676       11.1950440940
  C        15.1548618624        4.4088177892       11.1810591145
  C         7.2185254390        5.7299048292       13.4860485526
  O        10.5790308148        7.4956672251        6.1751875850
  C         8.6170601597        7.2882238564        7.7975101284
  O         7.6611455010        5.8845523233       11.9943206974
  O        15.7924074917        5.1734501562        9.8538572522
  C        10.0236039545        7.0936036910        7.4298478251
  C         8.2464752715        6.5763691011        9.1464602814
  C        10.8349806995        6.3350927830        8.4660327366
  S         9.8900329186        5.8291650565        9.9106507862
  H         7.6914918912        9.7684299564        5.5824367506
  H         9.6177858905        8.2919084440        4.3105970184
  H        14.8599780530        3.3360879817       10.8698549935
  H         7.9527509890        4.9178712313       13.8893641491
  H        13.4887282227        4.7846461805       12.6283963180
  H         5.3654285492        4.3922545892       12.8407830835
  H        15.8342830560        6.2096085531        7.0168341662
  H        -0.2154906114        9.2369520709       12.1344488020
  O         7.2815978980        9.5704356486       13.1358117670
  O         7.5926905076        8.6544944114       12.0351550292
  H         9.7922879521       14.8169278799       11.0087783312
  H        11.5396623702        5.7463273764       12.8615831149
  H        14.8428706913       13.6016856341       11.6619227120
  H        11.1637256420        8.4297482039       13.6553518241
  H        11.5066088577       14.2317259297        7.9741138827
  H         9.8745989752       12.6210475082        4.9261919432
  H        -0.8975593462       15.3403258684       13.1168005119
  H         8.9749180846        7.2403795826       16.4619647366
  H         8.1267758645        2.4082533130       11.2518463162
  H        10.3864503222        3.5359038548       12.5785103639
  H         9.3222573373        6.9902988994       19.8334984046
  H         9.5055148880        5.2902326943        3.1111471801
  H         4.0907292653       -2.6999355280        9.7750448181
  H        -0.3758786999        3.1237337586        6.4434744015
  H        -0.5908667186       -0.5120550832        7.7679424832
  H        -1.3183853254       -0.1826219203        6.4146087358
  H         5.7758307167        4.9669206565        6.7790329056
  H         3.5601588867        0.3284115313        7.2030677240
  H        -2.7982039321       -2.4817494247        9.2711298873
  H         2.6288465836        1.6791798794        9.0459472945
  H         7.8617090259       18.8146985387        4.8169340243
  H         8.5121235011        9.8195025000        9.7255028582
  H         9.9105999598       11.3630180474       11.3104623968
  H        10.9464454076        9.6507802628       11.1653055269
  H         7.2269371928       13.8948248903        8.3698644370
  H         4.0765430176       15.5467717400       12.3594200935
  H         1.8423067639       11.7570324306       11.3257055807
     165
 i =     8250, time =     4125.000, E =     -5831.5480619401
  H         3.8460079893       -0.7903929441        8.3446740082
  O         3.2477600353        0.0177940326        8.0956831937
  H         5.0167587991        4.6025912645       10.4935800785
  H         3.9401615675        3.3005506254       10.2436644202
  O         4.9416122627        3.5706231342       10.5127161901
  H         8.9532539775       12.4484981490        6.5153650393
  O         9.5391512042       12.0535369601        5.7597235002
  H        10.0946789217        7.6663205721       12.6441651752
  O        11.0312198809        8.1360602979       12.5989036566
  H         5.1013608154       17.3550638902        5.9529896424
  H         4.5596024525       16.2395743499        4.8802579072
  O         4.5789567923       16.4457887090        5.8662219581
  H         9.5846247722       -4.2542995952       15.8179269070
  H         9.8895281259       -4.3546090843       14.1965448850
  O        10.0622274848       -4.8224020167       15.1068397564
  O        -1.6836664592       -0.8383614532        7.2725515439
  H         7.4048556944        1.8095675299        8.6898491932
  H         8.5951196636        2.7041635298        8.1353738208
  O         7.7921173275        2.1846036991        7.7831475189
  H         8.2135079616       12.1380629707        8.8810423691
  O         8.1572217340       13.0766159194        8.4194581795
  H         4.6026397539       11.5768014336       12.1105974802
  H         6.6669300701       10.1303924652       13.0386150406
  O         5.3931023481       11.4511003698       12.7715003313
  H         6.7084882552        3.2601430886        7.0379710794
  O         6.1892953978        4.0207293855        6.5058464815
  H         9.8125022688       14.4796137395        8.2564729144
  O        10.6770968227       14.8513578077        8.7061413073
  H        14.1043475349       12.4412444963       12.6636393867
  O        14.9348476088       12.4007889932       12.0118425730
  H        10.6597595644        5.4474970063       14.4933793461
  O        11.1986934219        5.1273908150       13.6990708283
  H         6.6669055900        2.5941672068       10.7721044598
  O         7.3551222089        1.8023061881       10.6902263452
  H        10.6794148895       18.0398438812        6.2115301697
  H        10.8766937844       16.8453103692        7.4449464773
  O        11.0824001400       17.8805067462        7.1846227301
  H         5.7410440805       -0.0465014683       11.2352387921
  H         7.0265396262       -0.8836540515       10.8032718446
  O         6.0563143298       -1.0411113654       11.1369413296
  H        10.9541080018        2.6281880554       11.4700846228
  O        10.2141742012        2.7438199574       12.1206074341
  H        12.3207639060       11.7847579756       14.4120120110
  H        11.3962747205       11.9702858428       12.9303259976
  O        12.3710960465       12.1383285415       13.4085325092
  H         6.8609483761       10.0816752850        9.4767838318
  O         7.7862668685       10.5792323819        9.4622620123
  H         0.3142502512        0.4595772445        9.3842426671
  H         1.4945128261       -0.2617176033        8.6245865181
  O         0.6935439653       -0.5064077621        9.2127673246
  H         9.4895023508       12.6858509459       12.1422691943
  O         9.8937739350       11.7293658112       12.2787959556
  H        10.4791937666        7.0533647622       19.5551332476
  O         9.7303509609        7.4261405183       18.9476313596
  H        12.6218819212        2.7172373245        9.8576843732
  H        12.0361128076        1.2000231402        9.7740402069
  O        12.4196870466        1.8676571234       10.4389060060
  H         9.3607395753       15.3375076674       12.2272742185
  O         9.0868927637       14.4762596027       11.7275299119
  H         2.5825578998       15.9261188330       11.5078287318
  H         5.9511657064       12.3223630328       12.5935561792
  O         3.4392225448       15.3962513573       11.5807363978
  H        -1.9571141077        2.5951283598        6.9572074276
  O        -0.9217724563        2.4834206868        7.0924715102
  H         2.7661806009       13.2042564759       11.0710722530
  O         2.7695606374       12.1564056269       11.0592897794
  H        11.2186950662        5.2236758943        2.8881381274
  O        10.2901766128        5.6668990226        2.7529731081
  H        -1.7973153681       -2.8476265754       10.0336186698
  O        -2.5918035179       -3.2739521323        9.5057437270
  H         1.7137188175        2.9409535152        9.0036309170
  O         2.2491103876        2.3708977729        9.6640049052
  H         5.3099151318       -2.0910354212        9.8350487362
  O         4.8408145629       -2.4637446581        8.9634312220
  H        -1.5388491711       16.6258183666       11.8200419400
  O        -0.9080261603       16.6337177929       12.6434025114
  H         8.0114105956       19.8255579925        5.4199420293
  O         8.6531928405       19.3773257229        4.7428527700
  H        11.4307205504       10.2554554789        9.9830563823
  O        10.6418226243        9.6094015940       10.2170026580
  H         9.4079997266        8.2041106248       15.1692742957
  O         9.3784598827        7.2651906509       15.6557407766
  H         1.6634694192       11.6420251737        9.0719722142
  H         2.4214087300       10.3666134306        6.5724602906
  C         1.0273273351       10.9574765391        8.3546977051
  C         1.8689765772        9.9138157154        7.4866841092
  O         0.1086342823       10.1895266145        9.3852444235
  O         2.9096957700        9.1327338501        8.4042249540
  C         0.9395525863        9.3831546201       10.1695566433
  C         2.2945809088        8.8845161014        9.6640935853
  C         0.6879160896        8.9253047750       11.5324485469
  C         3.0891565381        8.1891126793       10.6590958684
  S         2.0880441312        8.0257468326       12.2474790440
  H         0.2856377798       11.5111073897        7.6693740283
  H         1.1370677883        9.1084947257        7.1357621762
  H         8.8341458411        9.9123410063        7.2384064755
  H        10.3976147696        9.4613597817        5.1191989978
  H         7.4048131637        6.7561271650       14.0166377729
  H        16.2294665355        4.4647178554       11.7432428531
  H        14.0734051386        6.2306759407       11.7914521420
  H         5.4568911116        4.9701370395       14.6256852682
  C         8.5212659666        9.2139740638        6.3362425567
  C         9.6800465589        8.6393165267        5.4657354958
  C         4.4210586333        7.4777153189       10.5991460706
  C        12.2847896374        6.0790864561        8.2252995338
  S         5.4071756538        7.5011217421        8.9666535177
  S        13.2191619427        6.5518285294        6.7150838264
  C         5.2677168778        6.8825419432       11.7242340348
  C        13.2476599656        5.4729233878        9.3210613695
  O         7.6818915043        8.0099033215        6.9147478801
  O         4.8407588157        6.4338371491       13.0469913830
  O        12.7785980008        4.9638530244       10.5769146952
  C        14.8890430880        6.0161301199        7.5028589107
  C         6.9159303358        6.7400702479        9.7966151354
  C        13.9609545621        5.1139908714       11.7149807397
  C         5.7202213059        5.3083763956       13.5442573379
  C        14.6538174069        5.5953451389        8.9272579726
  C         6.6569952855        6.4101692112       11.2238182336
  C        15.3081861093        4.4258366243       11.0372801061
  C         7.2069381016        5.6631002582       13.5354613000
  O        10.5184681153        7.5674143107        6.1772794593
  C         8.5829364295        7.3058263598        7.7475882992
  O         7.6232785133        5.8496546702       12.0437432000
  O        15.7555158055        5.1751741361        9.7840363922
  C        10.0212368164        7.1938887553        7.4231455382
  C         8.2335012940        6.7375632330        9.1051791077
  C        10.8451849463        6.3846253929        8.3316878987
  S         9.7506106254        5.9568791433        9.8601365546
  H         7.8079130177        9.8095076482        5.5973908254
  H         9.3567874532        8.0711530984        4.4877265262
  H        15.1089906657        3.3257022132       10.8204204057
  H         7.9245200257        4.8370979709       13.9560695399
  H        13.4500550597        4.5511510478       12.6085896813
  H         5.6194352705        4.3684977977       12.8580612710
  H        15.8143074526        6.3335501329        6.8664436249
  H        -0.2227740696        9.2725770304       12.1358134595
  O         7.4628726130        9.4256736454       13.3271779757
  O         7.8423292012        8.8051895316       12.0567731150
  H         9.7037920994       14.3834372760       10.8875010550
  H        11.3003644240        5.9412574235       13.0906655645
  H        15.1921040984       13.3662182010       11.6863247422
  H        11.2183926026        8.7565821801       13.4424652702
  H        11.4397115617       14.6215416899        7.9492210311
  H         9.4872973013       12.6376862840        4.8944090574
  H        -1.4477088477       16.3723817119       13.4684773931
  H         9.8879784510        7.4697064506       16.5406359110
  H         8.2704535777        2.2566679253       10.8693568340
  H        10.3386152036        3.6420729105       12.6415104027
  H         8.9947571841        7.6691763466       19.6215388161
  H         9.6689396828        5.3663293041        3.5270352246
  H         4.0332687430       -2.9448250581        9.4929565671
  H        -0.5261597552        3.3838987875        6.7623861306
  H        -0.9447731506       -0.7353679384        8.0506147319
  H        -1.2905402953       -0.0933621367        6.7035897615
  H         5.6263719973        4.5525441355        7.1785719459
  H         3.5634152023        0.4171904918        7.2339164400
  H        -2.8197783189       -2.5547449225        8.7878688943
  H         2.6274482127        1.5950684771        9.0422391531
  H         7.8676521723       18.9158109031        4.1382678387
  H         8.4494701433       10.1462324730       10.1273037487
  H         9.6755953130       11.0194921482       11.5219203428
  H        11.0767082849        8.9245785009       10.8403741489
  H         7.1852560725       13.3172593446        8.3379344780
  H         3.7142166687       15.2608112904       12.5861007526
  H         1.9163822750       11.8335992936       11.5722589901
     165
 i =     8300, time =     4150.000, E =     -5831.5331360461
  H         3.8739104331       -0.8085452428        8.4615194909
  O         3.4206013730        0.0375543661        8.1079536170
  H         5.2312195666        4.5940756253       10.2355582749
  H         4.0299656453        3.3532238622        9.9153275954
  O         5.0107122992        3.5750559737       10.3462023698
  H         9.1986525969       12.3770272398        6.7688619212
  O         9.4685665510       12.0684938598        5.8054818809
  H         9.9050791078        8.1675847609       12.4908780753
  O        10.9118405371        7.9276219743       12.6141670059
  H         5.2090517744       17.1073796215        5.8147147111
  H         4.1319759690       16.4272073653        4.8167495186
  O         4.4821003092       16.3786438250        5.8150438920
  H         9.7481658976       -4.4545871836       15.9726500764
  H         9.6146009683       -4.1203872995       14.3600375612
  O        10.1549521986       -4.6710170136       15.0397604486
  O        -1.8384520081       -0.8940830567        7.3186568137
  H         7.7103572668        2.1355076477        9.0070289014
  H         8.8427741637        2.3990490312        7.7937812388
  O         7.8638806585        2.1436542253        7.9727899703
  H         8.2849495600       12.1553392569        8.9585825728
  O         8.2580991334       12.9900192429        8.3278072851
  H         4.4951630351       11.3169478235       12.2026849841
  H         6.6425589410       10.0091770676       13.1767169663
  O         5.3492069680       11.1905109997       12.8654333473
  H         6.8773436732        3.3492350152        7.1641586841
  O         6.2604652796        3.9978599245        6.6195095067
  H         9.6607624654       14.5274779903        8.4263632369
  O        10.5490468348       15.0225069052        8.7207165653
  H        14.0745269282       11.9960355924       12.5098644411
  O        14.9104809321       12.2170795866       11.9073616479
  H        11.0538380075        5.1040280279       14.7861411814
  O        11.2541384324        5.1313993566       13.7702915023
  H         6.5769897697        2.5092085766       10.6894300072
  O         7.3363362060        1.7866618566       10.5911092338
  H        10.7797827202       18.1195372424        6.3366349544
  H        10.7569568345       16.8495901406        7.4271635668
  O        11.0697041636       17.8621372927        7.3105543179
  H         5.4619411467       -0.2302488258       11.1376259440
  H         7.0741084151       -0.6746001929       11.2934177596
  O         6.0883662457       -1.0307889107       11.0953121069
  H        10.9203799930        2.7378163462       11.5227435969
  O        10.1849357522        2.7083742850       12.2707519320
  H        12.4850443627       11.6620266598       14.2825200997
  H        11.5033626561       11.9282402714       12.9035496492
  O        12.5086014944       12.1202257302       13.3547251613
  H         6.8196359748       10.4122460829        9.7166799849
  O         7.8210211201       10.5016503234        9.4693630231
  H         0.5664766426        0.4377103505        9.5838346119
  H         1.6210730094       -0.3518772023        8.7044631415
  O         0.7913195042       -0.5362455138        9.3037129984
  H         9.6603558706       12.5721796148       12.0481997438
  O        10.0171386384       11.6446784038       12.4043777325
  H         9.8962254009        7.2476368108       19.9136954697
  O         9.6666924935        7.5708652703       18.9478118230
  H        12.9173268062        2.2485190436        9.6239694884
  H        11.5236646495        1.3928066086        9.7267706555
  O        12.3075899682        1.7908137329       10.2932057255
  H         9.5767110226       15.1027248594       12.2646194434
  O         9.1299546853       14.4164254795       11.6132648690
  H         3.1653936593       16.3703977535       11.3561468277
  H         5.6887686844       12.1492108694       12.7901283787
  O         3.2878299826       15.3888115358       11.7467573940
  H        -2.0492970437        2.8559505622        7.3262257532
  O        -1.0465285505        2.5763114511        7.1353582929
  H         2.9940062940       13.1795687468       10.7828701467
  O         2.8135053216       12.1218192973       10.9871961075
  H        11.3140546743        5.9406017454        3.1912031391
  O        10.3482642375        5.7004021242        2.9489252177
  H        -1.8796726962       -3.1855743398        9.9368049691
  O        -2.8345492303       -3.0604138433        9.5816715974
  H         1.8971105904        2.9735121094        8.6836021980
  O         2.3806055621        2.5021222609        9.5059208596
  H         4.9544285574       -2.1958108633        9.8223658820
  O         4.7777740599       -2.4208352440        8.8172120657
  H        -1.7103582863       16.4379336397       12.0117347999
  O        -1.0130956951       16.9060802483       12.5834451370
  H         7.6066769876       19.3694602084        5.2199989453
  O         8.5876759755       19.3316631843        4.7725652303
  H        11.4126850139       10.0423972487        9.8697709083
  O        10.5932302974        9.4572763092       10.1661544107
  H         9.4277099785        8.1588990529       15.7218370456
  O         9.2121415309        7.1844926012       15.6693210105
  H         1.5688767237       11.7733246842        8.9571188050
  H         2.4044121150       10.5971723911        6.7386176764
  C         0.9242014184       11.0009738245        8.3609396929
  C         1.8370400930        9.9432844475        7.5206904083
  O         0.0673803344       10.2633386632        9.4579177909
  O         2.9231632879        9.3334463066        8.4642760797
  C         0.9451689081        9.3354571781       10.1838410672
  C         2.3322011632        8.8049537867        9.7131216097
  C         0.6869782035        8.9374772598       11.5789092466
  C         3.0813235499        8.0230566108       10.7463013073
  S         2.1040017317        7.9732196503       12.3156786547
  H         0.1816024628       11.4672228237        7.6069424712
  H         1.2926400558        9.0881854166        6.9815806659
  H         9.0143284765        9.8546541331        7.1860909536
  H        10.3043165957        9.3993086081        4.8014730550
  H         7.6337950962        6.7203520426       14.0332939417
  H        16.1988529408        4.7407868533       11.6767617090
  H        14.1705174724        5.9785460110       12.1088595761
  H         5.2542180988        5.2609700576       14.7338444039
  C         8.4621907088        9.2632615102        6.3400814340
  C         9.5871438079        8.6477379719        5.3006835851
  C         4.5030431950        7.5399156810       10.6741939508
  C        12.2098378624        6.0322662066        8.2533011933
  S         5.3877133723        7.5332103442        8.9873042259
  S        13.3087765658        6.4922668512        6.6490084943
  C         5.2821018817        6.8288879058       11.6867145238
  C        13.2561878580        5.5654257206        9.2399050403
  O         7.6267143280        8.0471744620        6.8953557339
  O         4.8200592307        6.4756083254       12.9810408964
  O        12.8143608748        5.1490781392       10.5749449187
  C        14.8531659877        6.0125097883        7.4374039354
  C         6.9447379468        6.8485167458        9.8106380529
  C        13.9802102035        4.9980848008       11.5836518890
  C         5.6867986049        5.2117927060       13.6558367686
  C        14.6538455874        5.5062627821        8.7880568836
  C         6.7021933875        6.4852079931       11.2183083056
  C        15.3286623177        4.4575705067       10.9660215013
  C         7.2959895770        5.6527326532       13.5783880127
  O        10.6143335941        7.6921492154        6.1474730545
  C         8.5358570762        7.3220411564        7.7255284541
  O         7.6925045287        5.7473548466       12.0113566975
  O        15.7777124372        5.2233778479        9.6352365281
  C         9.9853526278        7.0501377177        7.3220101557
  C         8.2169354368        6.8602595446        9.0880429322
  C        10.7760733729        6.4448243789        8.4259841372
  S         9.6865844869        5.9871191172        9.8656282027
  H         7.6533569013        9.9990005449        5.9070417222
  H         9.1602124712        7.9258538138        4.4570042375
  H        15.3125250305        3.3407392793       10.7980215221
  H         8.0780377388        4.8496885832       13.9492553396
  H        13.5567712202        4.1632198515       12.2725900810
  H         5.4645970319        4.2090930530       13.1160658560
  H        15.8519565730        5.9965221227        6.8379941101
  H        -0.2730560627        9.2912389620       12.1264694360
  O         7.5523593823        9.3234472620       13.4276928780
  O         8.1100554578        8.9978767747       12.1715466680
  H         9.4826420339       14.5706905356       10.6449417034
  H        11.1692261421        6.1246522109       13.4718013075
  H        14.8840538731       13.2103428554       11.7023618489
  H        11.4017951685        8.7086690431       13.1395936454
  H        11.2939767869       14.2901229372        8.4151114108
  H         9.2074646768       12.7939991441        5.1508561093
  H        -1.5252006696       17.5009853634       13.2772965453
  H         9.9143434932        6.7408214095       16.3406188801
  H         8.0250066419        2.0183066217       11.3541827016
  H        10.4046321080        3.4510907978       12.9187354238
  H         8.7592105765        8.0527938100       19.0887641993
  H         9.8196327684        5.5187092781        3.8322983103
  H         4.2485334781       -3.2864095268        8.8967834460
  H        -0.4596881982        3.4082385796        7.2163185153
  H        -0.9650636572       -1.0554628651        7.8606247632
  H        -1.6804508456        0.1227633968        6.9866758594
  H         5.4980605003        4.2603219724        7.2822093347
  H         3.9067886148        0.4686841973        7.2801367050
  H        -2.5467911067       -2.8257252946        8.6196305019
  H         2.8581134148        1.6634588712        9.0623298292
  H         8.3638983632       18.9360279386        3.8739340224
  H         8.4556709318        9.8470965399        9.9327551086
  H        10.2757134555       11.0730759268       11.5506267211
  H        10.9673576433        8.9153191488       10.9928512451
  H         7.3359420713       13.0451363676        7.8338160323
  H         2.6082709358       15.2569337120       12.4697865769
  H         1.9438633735       12.0898806763       11.6035986564
     165
 i =     8350, time =     4175.000, E =     -5831.5171831945
  H         4.0540786991       -0.7861173706        8.4164025291
  O         3.5848701761        0.1018429628        8.1482606260
  H         5.2126058172        4.6097007772        9.8889919220
  H         4.1169172800        3.2300794244        9.8211019837
  O         5.0726056515        3.6236680560       10.1800635829
  H         9.0521051479       12.3288668349        6.7788759962
  O         9.4134257367       12.0703155920        5.8202598819
  H         9.8221221902        8.1230487191       12.7255619014
  O        10.7846954319        7.7521720083       12.6880021948
  H         4.8999378834       17.2622427171        5.9876916995
  H         3.7838475861       16.6879164137        5.0223586696
  O         4.4305361155       16.3388278661        5.7352447527
  H        10.0817668090       -4.1803557068       15.9484929012
  H         9.4027568254       -4.3389243030       14.4632672287
  O        10.2809919419       -4.5454609763       15.0087668625
  O        -1.9377732407       -0.9187594941        7.4398866520
  H         8.0615646496        2.0365000911        9.0778893123
  H         8.8105364862        2.7147715904        7.6848447686
  O         8.0209605611        2.1002046074        8.0496313917
  H         8.2462911012       12.1263694136        8.8187415111
  O         8.3699813035       12.9781369605        8.2158843700
  H         4.4134021639       10.6474609563       12.5778830187
  H         6.6088676998        9.9043910074       13.1973191325
  O         5.3441787617       10.9533775231       12.9450600305
  H         6.7603655932        3.4220234890        7.5281142845
  O         6.3015019806        3.8857154170        6.7270323875
  H         9.5017991321       14.6267974781        8.4042504809
  O        10.3951924469       15.1590604754        8.6747920330
  H        14.3362795696       11.9498744637       12.5793682281
  O        14.8838048131       12.0635238853       11.7167904585
  H        11.2128368295        5.0958594496       14.9086746043
  O        11.3271395681        5.1223191648       13.8528156410
  H         6.4738523991        2.4347318741       10.4605539607
  O         7.3040853009        1.8045591526       10.6837036015
  H        10.5527599252       18.1668733028        6.5664090135
  H        11.0253510067       16.8243329848        7.1999524347
  O        10.9794913734       17.8156455808        7.4347967824
  H         5.2216456811       -0.5813874618       11.5280124648
  H         6.9010029325       -0.4651216256       11.0386311620
  O         6.0810170460       -1.0930576716       11.1327814830
  H        10.7407800894        2.6213999445       11.5197137217
  O        10.1201725682        2.6177277737       12.4100091934
  H        12.4103816561       11.6511358570       14.2824954215
  H        11.8752536009       11.9204952724       12.7615477194
  O        12.7582435787       12.0888645349       13.4224279858
  H         7.3406167250       10.6098219412       10.3255979956
  O         7.8201698460       10.3679699335        9.4701066537
  H         0.8464959397        0.3332248258        9.8576540564
  H         1.7430220087       -0.5724790832        8.8376800009
  O         0.8034958428       -0.5766131432        9.3738287928
  H         9.6355817385       12.4622781357       12.0623399496
  O        10.0457600041       11.5511533379       12.4198189837
  H         9.2289377734        7.4074778412       19.8775339233
  O         9.6009809969        7.7216413321       18.9547452163
  H        12.8508022408        1.9010286049        9.2858927345
  H        11.3463933727        1.1727947380        9.7263011971
  O        12.1633417457        1.7424289861       10.0817147050
  H         9.5319801517       14.9598474200       12.2658916590
  O         9.2312806266       14.3510471001       11.4874255934
  H         3.3643866609       16.2129359993       11.3665095166
  H         5.4545703350       11.8106342523       12.2897816441
  O         3.1170622690       15.4005813600       11.9307375401
  H        -2.1163561635        3.0300399303        7.0325671731
  O        -1.1792772090        2.6253898699        7.2742576234
  H         2.8993529572       13.1064166403       11.0268393525
  O         2.8723746785       12.0836538139       10.9793361462
  H        11.1308501093        6.5750474144        3.3221397868
  O        10.4589690935        5.7908623487        3.1530517597
  H        -2.1554282193       -3.2149996395       10.1711309652
  O        -2.9903138336       -2.8615074124        9.6387623412
  H         2.0974819818        3.3093195067        8.8136582259
  O         2.6045169738        2.5575822958        9.2962243080
  H         5.5224433442       -2.2549751440        9.3518130964
  O         4.7909116784       -2.4023290011        8.6337134297
  H        -1.7392409778       16.5910742136       11.9916917181
  O        -1.0735542714       17.1460774176       12.6127807209
  H         7.5244619757       19.1925874808        5.0835519758
  O         8.5321462926       19.2594170869        4.8497953419
  H        11.0636327542       10.0880649092        9.6084052283
  O        10.5035099205        9.3581270645       10.1089320985
  H         9.6304179373        8.0004438641       15.5760389788
  O         9.1175781111        7.0710352418       15.7232749479
  H         1.3143711013       11.9727703890        8.8067322141
  H         2.4940832452       10.5126955944        6.7650957280
  C         0.7841168656       11.0409595692        8.3665478797
  C         1.8061532016       10.0146229691        7.5651295977
  O         0.1627279377       10.1501094272        9.4668610572
  O         2.9059778468        9.4256597653        8.5850658965
  C         1.0226533335        9.3620184915       10.2668698599
  C         2.3755364966        8.9272141749        9.8019953771
  C         0.7273218712        8.9150077486       11.6590322158
  C         3.0723281434        8.0069240837       10.7393111995
  S         2.0404445530        7.8956427880       12.4030873708
  H        -0.1253294443       11.3274749980        7.7009948062
  H         1.2575858013        9.0830287263        7.1279027722
  H         8.9147440664       10.0096007883        6.9588746755
  H        10.1322967678        9.3992044413        4.7647675547
  H         7.7260486847        6.6035765070       13.9795659363
  H        16.2727390041        4.4770716050       11.5945678521
  H        14.2851179652        6.1211644993       11.9498538460
  H         5.4538271373        5.5039309491       14.7698896224
  C         8.4492975330        9.2598709227        6.2148318886
  C         9.5078611201        8.5825091345        5.2984822716
  C         4.4743335501        7.4513740763       10.6946594038
  C        12.3215949230        6.1579302175        8.1699174680
  S         5.3963372427        7.6460322613        9.0478278528
  S        13.2392519427        6.4564234315        6.5763098362
  C         5.2975884099        6.7227486735       11.6826678617
  C        13.2374801113        5.6413723695        9.1904172572
  O         7.6050189999        8.1405578102        6.9186128647
  O         4.8227620398        6.4454595764       13.0083769576
  O        12.7481569601        5.2860929401       10.5518622293
  C        14.8568933819        5.8999839887        7.3573701126
  C         6.9982162828        6.9442788481        9.7940499741
  C        14.0179683223        5.0884796340       11.5074010073
  C         5.6702210913        5.3821393120       13.6451449351
  C        14.6833800486        5.5562768532        8.7552710958
  C         6.7108897032        6.4808783092       11.1863268399
  C        15.3646790021        4.4244278806       10.8714252907
  C         7.2166188394        5.6700690636       13.4384675162
  O        10.5440285845        7.7900410779        6.1036158051
  C         8.5139645349        7.2834818471        7.6871449231
  O         7.6708401588        5.6922303474       11.9949268427
  O        15.8610848613        5.2238588023        9.5697939434
  C        10.0111683415        7.1741155025        7.3207060112
  C         8.2479240714        6.7644390839        9.0269439814
  C        10.8297339347        6.3974823796        8.2375262831
  S         9.7596728239        5.9659416994        9.8683314099
  H         7.7260693987        9.9284459605        5.5833769219
  H         8.9558500293        7.8965775273        4.4807411069
  H        15.1612001296        3.3564356023       10.5479112795
  H         7.8114980540        4.7462501634       13.8969654757
  H        13.6351401018        4.3148192044       12.3033718966
  H         5.3162511120        4.3504305165       13.2372751103
  H        15.9177698406        5.9922260412        6.9082568474
  H        -0.1961850541        9.2708327753       12.3070831900
  O         7.5276311193        9.2789938512       13.5010687517
  O         8.3962364857        9.1599253608       12.3069814466
  H         9.5374859787       14.7915021940       10.5934336174
  H        10.7535342334        5.9731630259       13.5630306627
  H        14.6226273564       12.9855769648       11.3082207138
  H        11.2798944814        8.0982214645       13.4687235992
  H        11.0397836762       14.3734463011        8.8800131702
  H         9.4316042470       13.0109221401        5.3371014658
  H        -1.5290745774       17.2259238631       13.5280490042
  H         8.8165952697        7.0389160930       16.6791150397
  H         7.8763430482        2.3894904543       11.3341678183
  H        10.2919393474        3.5468705900       12.8547935811
  H         8.7169369692        8.0919389759       18.5193718794
  H         9.8508434434        5.7033609737        3.9998676230
  H         4.2106392443       -3.1939915222        9.0166193966
  H        -0.4965911517        3.4314761491        7.3083392575
  H        -1.0468982970       -0.7531345828        7.9815023385
  H        -2.1586531665       -0.0390602526        6.9193114995
  H         5.6251944326        4.5537175409        7.1221901408
  H         3.6890224470        0.4702380176        7.1298255302
  H        -2.6447143837       -3.0523723660        8.6696369908
  H         2.8429896683        1.7363897108        8.6497228223
  H         8.5751330102       18.7974302962        3.8953443077
  H         8.7665307960        9.9273204031        9.7157385596
  H        10.0241550967       10.8866388298       11.6272672091
  H        11.1922716235        8.6089372226       10.4004027201
  H         7.4584504470       13.4803690171        8.1010628864
  H         2.0265349315       15.3775509765       11.9661257815
  H         1.8455212818       11.8411213014       11.2021585905
     165
 i =     8400, time =     4200.000, E =     -5831.4961488842
  H         4.0297207440       -0.7789708372        8.4078123293
  O         3.6528309995        0.1659529510        8.1704040569
  H         5.2917158266        4.6645374530        9.7545314240
  H         4.3004448884        3.2643305514        9.5595798549
  O         5.1566924559        3.6942795391       10.0506828628
  H         8.8603465731       12.6977961840        6.3712127289
  O         9.4121714030       12.0587071493        5.7142733342
  H         9.8921282767        8.1254783388       12.6468697113
  O        10.7144719879        7.5585575111       12.8298474097
  H         4.8660150862       17.2086113672        6.0888727945
  H         3.6477612554       16.9243030157        5.1489921179
  O         4.3927377296       16.3664483999        5.6371688337
  H        10.0937548208       -3.8638056932       15.8294303501
  H        10.1736019501       -3.9715587323       14.2178262679
  O        10.4444426606       -4.5280267472       15.0849618965
  O        -1.9794160271       -0.9184695493        7.6085363326
  H         7.7161457702        1.7227980010        8.8798630490
  H         9.0406303703        2.5312588125        8.3142475509
  O         8.1752007782        2.0938140149        8.0439047693
  H         8.1947485908       12.0791028305        8.6503382877
  O         8.3858390856       13.0191236484        8.2268655593
  H         4.4728676951       10.2588077021       12.7650832647
  H         6.6469782128        9.8023526095       13.2468653212
  O         5.3619477999       10.7339577903       12.9510747227
  H         6.8621030049        3.1644638394        7.3700340879
  O         6.2236431604        3.7605408730        6.7998609568
  H         9.3329144482       14.8245557473        8.2322060139
  O        10.2367482786       15.1277295758        8.5996779865
  H        14.5099615056       12.2278721703       12.3616935828
  O        14.8778331525       11.9646892097       11.4252164425
  H        10.8015257915        5.3072654728       14.7439921550
  O        11.3715012104        5.0394929442       13.9389562308
  H         6.5430688037        2.6368382819       10.8188605999
  O         7.2783274073        1.8770917281       10.8852965478
  H        10.3609204514       18.1280721473        6.5235208543
  H        10.4609302067       16.8811548423        7.4794968149
  O        10.8357422594       17.8447078133        7.4179746362
  H         5.1766642811       -0.9018822404       11.6266928774
  H         6.8116695677       -0.5643887620       11.2331353750
  O         6.0270884139       -1.2452092467       11.1864496330
  H        10.6503666553        2.6016182668       11.6669006989
  O        10.0262270498        2.5394018402       12.4785852940
  H        12.4924494502       11.7142508787       14.5226762971
  H        12.0462031635       11.8482985166       12.9642704557
  O        12.9160829463       12.0135915669       13.5682976469
  H         7.8830270020       10.1791617081       10.5932889315
  O         7.8374358610       10.3156039026        9.5175663029
  H         0.5128149523        0.3846724678        9.7027852129
  H         1.6788316808       -0.4636942008        8.8092039499
  O         0.8083790955       -0.6027905847        9.4437748020
  H         9.8620964283       12.3713981011       11.7114613844
  O        10.0575382379       11.5347481691       12.3387463964
  H         9.0519807948        7.3311233270       19.7046900664
  O         9.4600368259        7.8781349064       18.9213836944
  H        12.5710927266        2.4298796605        9.2910969205
  H        11.1891570529        1.4281639514        9.6453640254
  O        12.1345568426        1.7357961751        9.9731804550
  H         9.3130089472       15.1392690970       12.0313950704
  O         9.3244137560       14.2962911600       11.4235478501
  H         3.1360075414       15.9501725815       11.1735784793
  H         5.3315102887       11.4544064343       12.1692839685
  O         2.9487183013       15.4227673529       12.0701771060
  H        -2.2662212782        2.9448742527        7.3065696891
  O        -1.2859738745        2.6111960330        7.4522604408
  H         3.0917816494       12.9219384506       11.4367730928
  O         2.9130216017       12.0233716667       10.9896257758
  H        10.9911848870        6.8208920848        3.6279023664
  O        10.5693410538        5.9215933230        3.3532437706
  H        -2.3591033506       -2.7081467664       10.4150066466
  O        -3.1255455399       -2.7857625992        9.6682232137
  H         2.1301551806        3.2878404769        8.7165509306
  O         2.7949374643        2.5953351022        9.1315078648
  H         5.5286464543       -1.9689417097        9.1872766180
  O         4.8875375380       -2.4245190627        8.5037018095
  H        -1.8500129088       17.2602968072       11.9006757239
  O        -1.1430480251       17.2987741788       12.6928978843
  H         7.8174405246       18.9777019075        5.6300003419
  O         8.5565147906       19.1864183669        4.9456298682
  H        11.2432452019       10.0332001150        9.9907946897
  O        10.4399926178        9.3506718210        9.9945548787
  H         9.5849777524        7.8092353436       15.4548936217
  O         9.0447707325        6.9740352032       15.7861942372
  H         1.3142121697       11.7674523115        8.9154514295
  H         2.4613020553       10.5962581441        6.8456093230
  C         0.7845207353       10.8660554611        8.4368514925
  C         1.8474678160       10.0410323873        7.6679534376
  O         0.0251882288       10.0295062737        9.5435724831
  O         2.9622702480        9.4694357472        8.6431290324
  C         1.0276412653        9.4753871491       10.3796746636
  C         2.3944150155        9.0227973498        9.9059032308
  C         0.6661780677        8.9594729526       11.7288142478
  C         3.0979075510        8.1446723776       10.8882985755
  S         2.0201642187        7.8029623126       12.3942443617
  H        -0.0307394295       11.2286012100        7.6927104093
  H         1.2902029779        9.0807877628        7.2123953346
  H         8.7249730127       10.0741104051        6.8223521739
  H        10.0771896377        9.3402642386        4.5985807434
  H         7.6192220018        6.6979171699       13.8601318712
  H        16.1276861813        4.1821439129       11.4321774484
  H        14.4960535963        6.4225600493       11.5470327230
  H         5.3978358999        5.4222373334       14.8165639370
  C         8.3048552026        9.2410238096        6.1462499944
  C         9.4444283686        8.5678214586        5.1851725124
  C         4.3896858233        7.3753064257       10.5734679244
  C        12.3243269780        6.2168098481        8.1716589742
  S         5.4695495671        7.8016737706        9.0860832751
  S        13.2202372753        6.4264369998        6.4725526555
  C         5.2945916484        6.7935020202       11.6363752587
  C        13.2769229464        5.7565879534        9.1368163358
  O         7.6250167612        8.1263371882        7.0305524430
  O         4.7577023208        6.5077527966       12.9818367057
  O        12.8879272751        5.3635754791       10.4834680979
  C        14.8010757393        5.8933281316        7.2321774808
  C         6.9715209321        6.8618265147        9.8040627932
  C        14.0745097226        5.3100474274       11.5128175311
  C         5.6986488770        5.3847114616       13.7143307858
  C        14.7199806243        5.6679672635        8.6788271701
  C         6.5821961532        6.3848331273       11.1624304590
  C        15.1990064793        4.3915201363       10.7590299286
  C         7.2504883167        5.6296181050       13.4736006578
  O        10.5470718215        7.7926688469        6.1370562330
  C         8.5863818096        7.3816400088        7.7577465050
  O         7.6103412947        5.6859434348       11.8562053598
  O        15.7881282331        5.1909250514        9.5710353577
  C         9.9947721996        7.2088099392        7.2810860635
  C         8.2454290787        6.6914572737        8.9970063253
  C        10.8094391846        6.4515587221        8.2204914465
  S         9.9022415746        5.9336760549        9.6979937317
  H         7.4988805494        9.8293589809        5.5566879890
  H         8.8842194007        7.7631534321        4.4979502632
  H        14.7649479148        3.4270084282       10.3079468230
  H         8.0823974275        4.9392650276       13.9261333236
  H        13.6310294426        4.9739108211       12.5595650378
  H         5.2564823122        4.4967001585       13.1483534104
  H        15.7246814575        5.9234460044        6.5393896144
  H        -0.3472269331        9.0548495408       12.3661697250
  O         7.4817005651        9.2284634775       13.5173406716
  O         8.5088459518        9.3413650524       12.4813181341
  H         9.8645270140       14.5379927422       10.5688282919
  H        10.9608935328        5.8103919216       13.2918026395
  H        15.1496730108       12.8666581213       10.9529775635
  H        11.2819306110        8.1239002459       13.5547537192
  H        10.9500535846       14.4857481319        8.2536938235
  H        10.0166585789       12.7373009279        5.2301529813
  H        -1.2700546864       16.3177816560       13.0826798029
  H         8.7829481080        7.1720736760       16.8095472400
  H         8.0437334904        2.2808950895       11.4467577165
  H        10.5578332332        3.1731454666       13.2042937780
  H         8.8698075800        8.7241966780       18.9451054159
  H         9.9723718186        5.6332540333        4.1551948013
  H         3.9750288385       -2.6995724097        8.9808770656
  H        -0.6869665468        3.3924787927        7.1406446688
  H        -1.4341208641       -0.2769395993        8.2353338222
  H        -2.0429371633       -0.5606420198        6.6660032070
  H         6.4221351449        4.6810070170        7.2280216604
  H         3.8873487409        0.4507951987        7.1455431066
  H        -2.7331875687       -2.1731522116        8.8990811509
  H         3.0902546279        1.8894306035        8.4024609964
  H         8.3021039474       18.5208208514        4.1695300609
  H         8.5891035834        9.7052331292        9.1523167370
  H        10.0056158411       10.6805097854       11.7310689381
  H        10.7819425946        8.4914625251       10.4283772347
  H         7.4723809196       13.4540171131        8.2109788652
  H         1.9372638731       15.3400770979       12.0701272988
  H         1.9790054110       11.7829118377       11.3996606918
     165
 i =     8450, time =     4225.000, E =     -5831.4807997703
  H         4.1780951188       -0.7608847599        8.3183154236
  O         3.6674804433        0.1612846174        8.0871615210
  H         5.3898429880        4.7793034275        9.6288685341
  H         4.4102229601        3.4079873442        9.6417857117
  O         5.3125243273        3.8018867781        9.9857461088
  H         9.3439092639       12.6005678861        6.3944589026
  O         9.4508422669       12.0366906091        5.5080180251
  H         9.7694981468        7.9392643225       12.9952682317
  O        10.7024430128        7.4730746806       12.9513460019
  H         4.8885289023       17.3383115696        5.7612450929
  H         3.6075573506       16.8327191890        4.9487329960
  O         4.3647863717       16.4625227684        5.5726262540
  H         9.9241597234       -3.9946572190       15.6711906319
  H        10.3663465357       -4.1480758327       14.2102214882
  O        10.6565654576       -4.5069703418       15.1642893338
  O        -2.0374336209       -0.8608961566        7.7544457177
  H         7.6001076565        1.7446080462        8.9625501945
  H         8.6633117199        2.9321680073        8.3804386657
  O         8.1592599779        2.0684050977        8.1719717545
  H         8.4797413906       12.2439090086        8.9137015185
  O         8.2374623641       13.0318468318        8.2490352848
  H         4.5719330356        9.9618997219       12.4159724967
  H         6.5064796421        9.7491006558       13.3264951332
  O         5.3217880720       10.5563904501       12.9018137671
  H         6.9198778641        3.0673054960        7.3529428749
  O         6.2285972479        3.6539796177        6.8445308496
  H         9.3736861242       14.5132256105        8.4986288256
  O        10.1801364675       15.1295698713        8.4426103911
  H        14.5967044951       12.3012747687       12.1965277646
  O        14.8667397953       12.0695356254       11.1702745228
  H        10.8151282368        5.5834809722       14.6271094253
  O        11.3440406123        4.8511194910       14.0332090634
  H         6.6361863119        2.7560041344       11.0518988836
  O         7.2654754184        1.9422001495       11.1089465592
  H        10.0690725220       18.1983346776        6.4770998203
  H        10.3386526597       16.9031255077        7.2779271847
  O        10.6904834556       17.9113488532        7.2896265346
  H         5.3884216001       -0.6051346017       11.4679614620
  H         6.9446287645       -1.2570124201       11.3162449128
  O         5.9319484654       -1.4417707549       11.2403836049
  H        10.7449834998        2.4737549010       11.8429092312
  O         9.9469450020        2.4474067665       12.5042549139
  H        12.8541418748       11.5559906185       14.6295679283
  H        12.0687843143       12.0468824369       13.4208122995
  O        13.0360380078       11.9199355372       13.6982913459
  H         8.2418853186       10.2055813473       10.5105743223
  O         7.8180119873       10.3571821229        9.5477975534
  H         0.2678586809        0.3474274189        9.5102620843
  H         1.7378243677       -0.3713148975        9.1226624867
  O         0.7701036900       -0.5499058887        9.5035841541
  H         9.9077403493       12.5972741447       12.1503451672
  O        10.1775934560       11.5777832779       12.2402593802
  H         9.2511674970        7.1983071391       19.4095851862
  O         9.2287573342        8.0900024687       18.8815370092
  H        12.2844355803        2.7102186810        9.5748442374
  H        11.4202862004        1.3134729832        9.5123230704
  O        12.1791123511        1.8091789367        9.9951428307
  H         9.8951646589       15.0216230154       11.8768935525
  O         9.3793717892       14.2522795856       11.3728436716
  H         2.6510234562       15.8333448411       11.1935094263
  H         5.4229744982       11.2991476296       12.2342689365
  O         2.8381495354       15.4034006024       12.1269471869
  H        -2.3307624620        2.5200686557        7.2115812377
  O        -1.3743889983        2.5768798487        7.6406697160
  H         2.8871785200       12.9834640871       11.5115679920
  O         3.0215551249       11.9971792323       11.0663082747
  H        11.2054673608        6.5376554420        4.2874226711
  O        10.6648323091        6.0560629535        3.5367868743
  H        -2.4127021100       -2.8108705619       10.3915121246
  O        -3.2442224706       -2.7257529161        9.7640008927
  H         2.0785468370        3.1743833530        8.5362582227
  O         2.8730957175        2.6936732460        9.0268606244
  H         5.4245802264       -2.2627600415        9.4643906576
  O         4.9468975527       -2.3990001628        8.5321813013
  H        -2.0231643503       17.4845789868       12.1055538759
  O        -1.2241448886       17.3645584139       12.7396061842
  H         7.7583198774       19.1778194869        5.6543665238
  O         8.6462021472       19.0625081076        5.1103420852
  H        11.3631556040        9.7398993857        9.5310508459
  O        10.4942234990        9.3749302216        9.9406677758
  H         9.1443723937        7.7967933911       15.4294313879
  O         9.0084470690        6.8871091435       15.8652049714
  H         1.2848437092       11.6546575083        9.0144135394
  H         2.5427533410       10.6232747932        7.0497083274
  C         0.7006129746       10.8000821397        8.5301975231
  C         1.9199439235        9.9315320950        7.7755167838
  O        -0.0552593678        9.9407847249        9.5309197203
  O         2.9771185536        9.4712063046        8.7800347633
  C         0.9262008529        9.3093673348       10.3808182133
  C         2.3551246739        9.1035992275       10.0231396178
  C         0.6812426553        8.8456764727       11.7897945438
  C         3.1194456712        8.2063617925       10.8681567141
  S         2.0293818744        7.7833041340       12.3700327540
  H        -0.0787472105       11.2533890177        7.7891901503
  H         1.4814571614        8.9676237681        7.1695258903
  H         8.6022314237       10.0858473447        6.7262289850
  H         9.7602134479        9.3927801236        4.5862791801
  H         7.6283445842        6.7212497885       13.8829529527
  H        15.9556592920        4.0842286091       11.4212848820
  H        14.5100822654        6.6354275214       11.4796730790
  H         5.4273806796        5.4814694257       14.7305532590
  C         8.2230106228        9.1696521713        6.1254506861
  C         9.3643141734        8.4915140442        5.2011123144
  C         4.5186416906        7.6783776468       10.7166057281
  C        12.4141306404        6.2196628355        8.0196830260
  S         5.5213075189        7.9389491314        9.0557224296
  S        13.2121371251        6.4081884722        6.3902355519
  C         5.2765151774        6.6757924725       11.5616290143
  C        13.2655231940        5.8827582947        9.1086483963
  O         7.5635121820        8.1434312013        7.0774145211
  O         4.8344838693        6.5040614572       12.9947927942
  O        12.8684832794        5.5526825015       10.4334289209
  C        14.9095655739        5.9604738640        7.1823433529
  C         6.9238922808        6.7729445848        9.7364433892
  C        14.1843717109        5.4871033208       11.4066251848
  C         5.6919086628        5.3866041151       13.6211635328
  C        14.6855645461        5.6266794113        8.5978498573
  C         6.5899372912        6.3291177776       11.1447837700
  C        15.0787399392        4.4020928937       10.7263343110
  C         7.2098736555        5.7135939267       13.4049750799
  O        10.4847109542        7.9226822234        6.0223946931
  C         8.5930023530        7.3771051649        7.7397346537
  O         7.5510515098        5.5703340395       11.9190743723
  O        15.7484739538        5.1577387359        9.4179433869
  C         9.9964497189        7.2667651162        7.2099598304
  C         8.3199662262        6.7372411480        9.0636918944
  C        10.8940710558        6.5742400998        8.1985444742
  S         9.8762866333        5.8228333472        9.6422516451
  H         7.4283708294        9.6984317000        5.4769574201
  H         8.8510112633        7.6454062886        4.5335399470
  H        14.4534354699        3.4979105131       10.3144248472
  H         7.9160653188        4.9186486356       13.9368544571
  H        13.7620532583        5.0921537160       12.4487185320
  H         5.3436003980        4.3917073710       13.1410996517
  H        15.7523649388        5.7635806981        6.4317364226
  H        -0.2708434553        9.0840764564       12.5115095527
  O         7.4988702323        9.1195329405       13.5758119329
  O         8.4373514077        9.4601001478       12.5758048726
  H         9.9049655456       14.1934320748       10.4749744390
  H        11.2740282589        5.4961027586       13.2227586624
  H        15.2144962399       12.9764641753       10.7946847216
  H        11.3245790371        8.2115001832       13.3327838808
  H        10.9819095526       14.5470139173        8.0515064329
  H        10.2879247042       12.5207909565        5.1234579771
  H        -1.0264224471       16.3727537151       12.4771583813
  H         9.6145234178        6.9465734122       16.7350950235
  H         8.0839091261        2.2232767161       11.7094708600
  H        10.2742414425        3.1621984867       13.2631966987
  H         9.6749853507        8.7044480869       19.6159061826
  H        10.2032923570        5.3280350026        4.1117268494
  H         4.5238001498       -3.2990057155        8.3524150364
  H        -1.0220374111        3.4036664266        7.1341629921
  H        -1.7081091142        0.0193937168        8.1230598565
  H        -1.5409921331       -1.2069146528        6.8715913280
  H         6.0070654878        4.4410900973        7.5135423590
  H         3.8631924968        0.5370706956        7.1193482006
  H        -2.8212951691       -2.2996516749        8.9064365320
  H         2.9832327469        1.6955333520        8.7070559287
  H         8.4040662993       18.5730161018        4.2788494602
  H         8.2614086140        9.6115997244        8.9788632631
  H        10.4327075418       11.2889103259       11.2528499228
  H        10.7604874614        8.7675857825       10.7528316319
  H         7.1858766856       12.8083511651        8.1221743746
  H         1.8700617586       15.2693688139       12.4761486473
  H         2.1574846327       11.5853317580       11.3946520127
     165
 i =     8500, time =     4250.000, E =     -5831.4721708898
  H         4.0924894050       -0.8693277501        8.1132900585
  O         3.6152918514        0.1173676141        7.9865413050
  H         5.2208268779        4.9100350139        9.8835103187
  H         4.5210532558        3.5123238654        9.8026749730
  O         5.4411202844        3.9158948619        9.9017159211
  H         9.2930701048       12.4067500890        6.2466746627
  O         9.5284229847       11.9943094936        5.3185176204
  H         9.9621702181        8.2674361602       12.7263970394
  O        10.7115952974        7.5255473512       12.9816309273
  H         4.7974743374       17.4773868073        5.7654596221
  H         3.6910654424       16.8447759644        4.8033162690
  O         4.3606396085       16.5690389816        5.5128277474
  H        10.1912597230       -4.6197971768       15.9865065107
  H        10.2337496948       -4.8764027255       14.4138654966
  O        10.8194839135       -4.4708461738       15.1685005963
  O        -2.0768209581       -0.7895530786        7.8123378488
  H         7.7771413577        1.7186177742        9.3945442184
  H         8.6681936937        2.9113566343        8.3908319810
  O         7.9547979964        2.1132100340        8.4527278024
  H         8.1479682908       12.0541799236        8.8482579178
  O         8.0947187901       12.9766581013        8.2554645356
  H         4.7466735313       10.1542518530       11.9775878510
  H         6.5590821529        9.5006823525       13.3934014364
  O         5.2360911022       10.4025221479       12.8135111376
  H         6.7758570385        2.8605741055        7.3399493775
  O         6.2355190296        3.5907595138        6.8271372132
  H         9.2515307679       14.8878334993        7.9922538224
  O        10.2550017332       15.1006117654        8.2759419143
  H        14.3251733924       12.2308551034       11.9620333402
  O        14.8049153142       12.3141840672       11.0453221127
  H        10.5958280396        5.2793271236       14.6323679053
  O        11.2640389387        4.6319753696       14.0988534061
  H         6.8124346682        2.8509990902       10.9658413008
  O         7.2473635323        1.9735607613       11.3284839657
  H         9.9877823024       18.4213433229        6.3991424443
  H        10.0859949385       17.0194387070        7.1903152307
  O        10.6227763797       17.9342049081        7.0784232187
  H         5.7249111042       -0.6144417492       11.4645625648
  H         6.7956026530       -1.7895121802       10.8322082315
  O         5.8859523046       -1.6663402477       11.3172837312
  H        10.4603332606        2.5087371704       11.5997118135
  O         9.8976165820        2.3351734750       12.5211136490
  H        12.9239483830       11.4278037553       14.6962501666
  H        12.2481421383       11.7636171900       13.3739071535
  O        13.1954304876       11.8378554968       13.7851145862
  H         8.2314514948       10.6035045218       10.5032752862
  O         7.7519203229       10.4918164232        9.6189580736
  H         0.2070261410        0.3901435827        9.2791770813
  H         1.6101584662       -0.3711275071        9.0233407976
  O         0.7517215226       -0.4375871352        9.5493409196
  H         9.8158685586       12.5646476637       12.1867446226
  O        10.3583510606       11.6705577664       12.2098733276
  H         8.9392513789        7.2424630327       18.8098377881
  O         9.0661574034        8.2844776494       18.9403514676
  H        12.2818507811        2.5001595086        9.3119493508
  H        11.4056277908        1.2316533411        9.8733983100
  O        12.1375206076        1.8802772664       10.1441819789
  H         9.6945433998       15.0318198219       11.9468365228
  O         9.4401124191       14.2158710212       11.3644023727
  H         2.1694735877       15.9542782152       11.5109514224
  H         5.3248590407       11.4661224388       12.7424533834
  O         2.7484421305       15.3327394596       12.1149548939
  H        -2.3803682098        2.7112078456        7.2604410605
  O        -1.4593563724        2.5534777569        7.7520174627
  H         3.1006553302       12.9890831936       11.4650620184
  O         3.1468625174       11.9828257346       11.1726220927
  H        11.4597208379        5.9586679532        4.4863970012
  O        10.7658190623        6.1545604963        3.7236076035
  H        -2.4014833025       -2.9822536928       10.3330589053
  O        -3.2673496422       -2.6993036882        9.8669060912
  H         2.0740467717        3.1114084134        8.4975965416
  O         2.8653345609        2.7783576998        9.0279162979
  H         4.6749268390       -2.3901505772        9.5652913648
  O         5.0896034460       -2.4008689212        8.6012746546
  H        -2.2847251056       17.3212478007       12.4673155525
  O        -1.2783219349       17.4233196894       12.7417176113
  H         7.7859697160       19.0960118543        5.7004824240
  O         8.7492957906       18.9709801884        5.2824428065
  H        11.3834750337        9.7751386963        9.3820240352
  O        10.6171691415        9.3600880180        9.9604747890
  H         8.4871908580        7.5780020309       15.5281927868
  O         9.0878469918        6.7946201657       15.9407071414
  H         1.0103822036       11.7816519296        8.9937413442
  H         2.3899860465       10.5514558163        6.9356959921
  C         0.6868381609       10.7859459700        8.5164924913
  C         1.8494389713        9.9223184244        7.7692894715
  O        -0.0475972360        9.7737050037        9.4773992310
  O         2.9631181653        9.5954527742        8.8386288068
  C         0.9153320217        9.1706944033       10.3821732053
  C         2.3466779796        8.8971571101       10.0209613609
  C         0.6015218668        8.6682758649       11.7336920177
  C         3.2213611054        8.2415343511       10.9506256003
  S         2.1105593174        7.7718997565       12.4776315498
  H        -0.1321497105       11.0137490220        7.6843151219
  H         1.3370028697        8.9004216417        7.3021820282
  H         8.5821548461       10.1250928816        6.6723179649
  H         9.6121005228        9.2729372034        4.3964934757
  H         7.5841708510        6.7602377079       13.7837817731
  H        16.0848203208        4.3902947451       11.3717812968
  H        14.5175422825        6.6337627595       11.4598903164
  H         5.1872565172        5.5226170452       14.6601895843
  C         8.1132395387        9.2149921789        6.0842942126
  C         9.1709513502        8.4851715054        5.1175422980
  C         4.6241953649        7.8071444825       10.7668352098
  C        12.3415966021        6.3096148965        7.9915158015
  S         5.5653976448        7.9723584103        9.1239548965
  S        13.2975478860        6.4208621065        6.2993063130
  C         5.4324321893        6.9165615400       11.6110192640
  C        13.2267338819        5.8376672882        9.0177102068
  O         7.5341126431        8.1062767887        7.0501169776
  O         4.7866278238        6.4719220443       12.8954181692
  O        12.8551524012        5.8575048290       10.3953610203
  C        14.8382352336        5.9344630562        7.1054254339
  C         7.0235873316        6.8821790814        9.7113839146
  C        14.0781681188        5.5246158049       11.2606281021
  C         5.6304491718        5.2979013941       13.6389979257
  C        14.7144029707        5.6333108805        8.5373263706
  C         6.6566296673        6.3570248297       11.0605851713
  C        15.1887341169        4.4664301359       10.6159899060
  C         7.2110902620        5.6806841430       13.4309935743
  O        10.4550224700        8.0016248171        6.0755174865
  C         8.5636721522        7.3784778122        7.6965505067
  O         7.5686440073        5.4725880845       11.8155947193
  O        15.7778006835        5.0175579883        9.3173662764
  C         9.9565642124        7.3823915460        7.2489401515
  C         8.3076689145        6.7183814086        8.9753991419
  C        10.7911201488        6.4957833854        8.1363536689
  S         9.8012049862        5.7725517816        9.6047250625
  H         7.1656169803        9.6887617611        5.6107518274
  H         8.7204089066        7.4819685381        4.6621579639
  H        14.6641958446        3.4099073932       10.3903543532
  H         7.9428637326        4.9272640611       13.9803219128
  H        13.6353329562        5.1071897844       12.2933124745
  H         5.3917196012        4.2295037021       13.1934126554
  H        15.8172454255        6.0372903297        6.5126361724
  H        -0.5082105223        8.7584142822       12.2470790296
  O         7.4594250307        9.0485056478       13.6631915699
  O         8.3905001655        9.4766188055       12.6285212976
  H        10.1636987876       14.2316931899       10.5997885610
  H        11.3588103162        5.3446952417       13.3425835946
  H        14.8279537084       13.3593564137       10.8763436267
  H        11.2210514972        7.9601329962       13.7384703550
  H        10.8529509037       14.3857698471        7.8347143847
  H        10.2468395731       12.7188227627        5.0577349138
  H        -0.9888879864       16.5105084889       12.3932017624
  H         9.4344613646        7.2564873372       16.7580962712
  H         8.1593484919        2.2433341961       11.7896980482
  H        10.2854508634        3.1049074485       13.1032914798
  H        10.1028160209        8.3814130418       19.0112156804
  H        10.1044287791        5.3714603533        3.9620297705
  H         5.0502479375       -3.4025514623        8.2955205907
  H        -0.8766945768        3.2509127598        7.2042697612
  H        -1.9810863075        0.2655318860        7.8999774819
  H        -1.2110291989       -1.2697772526        7.7209251328
  H         5.3659366716        3.7256887102        7.3508448611
  H         3.8859730647        0.3898232333        7.0338591281
  H        -3.0013476610       -2.1742334516        9.0246718806
  H         3.2795362288        1.8965502091        8.6115773252
  H         8.7009407943       18.2251286047        4.4828393065
  H         8.4064133603        9.7866936121        9.1931940012
  H        10.5941578614       11.5369684941       11.2223324172
  H        11.0589092254        8.7271958995       10.6764857434
  H         7.0557174279       12.9193197675        8.0872008678
  H         2.1338145338       15.3206853267       13.0088899903
  H         2.0785154445       11.8038673338       11.3149450475
     165
 i =     8550, time =     4275.000, E =     -5831.4670948115
  H         4.2612692380       -0.6987821784        7.9618262790
  O         3.4924710821        0.0413537240        7.8582093864
  H         5.2240092969        4.9418051766       10.1781242315
  H         4.5302082313        3.5598360829        9.6859349148
  O         5.4714468217        4.0120383811        9.7882682377
  H         8.8229997260       12.4168584028        5.7296597091
  O         9.6038820611       11.9600684845        5.2085195910
  H         9.9840947784        8.3100671617       12.7513318303
  O        10.7850416954        7.6308007017       12.9755327604
  H         5.1488013272       17.2449413228        5.7589649038
  H         4.0489831966       17.0423464632        4.5194280348
  O         4.3354985053       16.6602278988        5.4664561391
  H        10.4351381714       -5.0866138895       15.8937545285
  H        10.1706823823       -4.1889417854       14.5477292656
  O        10.9512466498       -4.5234152865       15.1733475141
  O        -2.0176015118       -0.7259694976        7.8306999663
  H         7.3155893042        2.1428313012        9.7193575421
  H         8.6263295290        2.7131082580        8.7668827711
  O         7.7937047331        2.1154318328        8.7702335063
  H         7.7616298841       12.0820652119        8.7568929944
  O         7.9898458644       12.9432162217        8.1526260252
  H         4.9022103785       10.3777258860       11.7361478455
  H         6.3512452754        9.5003386909       13.2406271120
  O         5.1699722694       10.3006219886       12.7689003086
  H         6.7405011748        2.9257399449        7.5027791956
  O         6.1483431035        3.4568537121        6.7964170951
  H         9.3793816134       15.0416152322        8.5889017919
  O        10.3378668557       15.1011411256        8.0864378839
  H        14.6099389804       12.2432452368       12.0199702236
  O        14.6460687450       12.5372025014       11.0472011195
  H        10.5045299231        4.7402797173       14.8699952794
  O        11.1093555995        4.4441652821       14.1130064809
  H         6.5559527806        2.8399253984       11.5818621932
  O         7.2051199224        2.0205902384       11.4914602095
  H         9.9980544652       18.3093869693        6.3135783613
  H        10.6843431071       16.8964102414        6.7953820060
  O        10.7099051380       17.9115971664        6.9803514312
  H         6.2772149199       -1.0319522807       11.8948370442
  H         6.6395488261       -2.0450181056       10.7012185368
  O         5.8728676986       -1.8478594278       11.4228250953
  H        10.4226762334        2.5730055729       11.6387406134
  O         9.9075883829        2.2498126397       12.4808221107
  H        13.1526079766       11.3252910657       14.7225862123
  H        12.3185406167       11.6621836743       13.3936737506
  O        13.3278742929       11.7554996846       13.7501474412
  H         7.6381687624       10.7262785463       10.8013564880
  O         7.7613040560       10.6059843822        9.7516989324
  H         0.3085501324        0.6700052900        9.1575232507
  H         1.6451649911       -0.2485879661        9.0055405667
  O         0.7315413287       -0.2214458196        9.5005550824
  H        10.3986135080       12.6430919863       12.0962359433
  O        10.4990159792       11.6446243972       12.3439468673
  H         8.3378598544        7.6865767474       19.2185246808
  O         8.9809744290        8.4326038884       18.9054816169
  H        12.6931624436        2.4372154048        9.7787956681
  H        11.5478921669        1.2685374417        9.5814986101
  O        11.9577293350        1.9033386823       10.3749615232
  H         9.4778034177       15.1203069888       11.9089931071
  O         9.4477259872       14.2241514800       11.3710774051
  H         1.7660772072       15.5767895090       11.6909932399
  H         5.4121929584       11.3041330484       13.0463144397
  O         2.6799600659       15.2227532347       12.1151488470
  H        -2.3123259391        3.1077405698        7.2120971271
  O        -1.5914096893        2.5416288546        7.7399492103
  H         3.4989056479       12.9287563869       11.6284344963
  O         3.2080132268       12.0130628176       11.2745070472
  H        11.5010830948        5.4521966133        4.2189503021
  O        10.8471338928        6.1790139354        3.8747476102
  H        -2.2477518748       -2.6144876395       10.3655634667
  O        -3.1518627068       -2.6763366012        9.8500889073
  H         2.3168564349        3.5132954569        8.5182804246
  O         2.8683650752        2.8010736376        9.0942851070
  H         4.6877578130       -2.5316539275        9.6192782846
  O         5.1762980884       -2.4522181330        8.6565779888
  H        -2.3254433268       17.2449286007       12.8446154189
  O        -1.3116314593       17.4829838198       12.7506957621
  H         7.9779845265       19.1114433893        6.0381226432
  O         8.7685445052       18.9287291116        5.3285964800
  H        11.3944200920       10.1266900458        9.8386536385
  O        10.7431947711        9.3147203608        9.9907787546
  H         8.3530902332        6.8242319019       15.4139307140
  O         9.1694015772        6.7511359348       16.0107144851
  H         0.8722637093       11.5725352867        9.0580677675
  H         2.2969201805       10.6744376849        6.9506053938
  C         0.5966050515       10.6170362905        8.4701301506
  C         1.8140349077        9.9470201867        7.7334520734
  O        -0.0629847043        9.6300168465        9.5027600690
  O         2.9270432027        9.6221697702        8.7925789997
  C         0.9537626077        9.0383090190       10.3196553778
  C         2.4175629224        8.9364234803       10.0251620267
  C         0.7087793352        8.4268663525       11.6476035090
  C         3.2594476389        8.2270902512       10.9841684659
  S         2.1746060274        7.8152047233       12.5702075018
  H        -0.2829102746       10.9708317424        7.7303818020
  H         1.5009553407        8.8680652482        7.2398677693
  H         8.4418042620       10.1425245709        6.6799033601
  H         9.6873349279        9.1690078258        4.3847813824
  H         7.5275332759        6.5537153701       13.7177351262
  H        16.1441851682        4.4852292372       11.2499456273
  H        14.6356113530        6.5009788517       11.6949542217
  H         5.4099979943        5.4619784322       14.6585141021
  C         8.0583925240        9.2135963823        6.0173255697
  C         9.1963229413        8.4852055516        5.1747308253
  C         4.6635209336        7.7512646749       10.8209294586
  C        12.3070631621        6.2572859352        7.8653432815
  S         5.6056414193        8.0217625474        9.1566836742
  S        13.2757759369        6.5105551001        6.2514259496
  C         5.4964304346        7.0062924495       11.7436017160
  C        13.2643917037        5.9359866386        8.8883135672
  O         7.4138120718        8.1411221626        6.9817436654
  O         4.8190935333        6.3943012592       12.8847178618
  O        12.9350955982        5.9537270407       10.3072874784
  C        14.8540544538        5.8565630810        7.0122722564
  C         7.0654628602        6.9634451540        9.8493416993
  C        14.0959446215        5.4748074822       11.3041814768
  C         5.6568576009        5.3390485765       13.5330844169
  C        14.6744522250        5.5203251914        8.3978581239
  C         6.7764881532        6.5405431310       11.2204260590
  C        15.1582911499        4.5278051617       10.6009147816
  C         7.2017565421        5.4671202835       13.2602903854
  O        10.3345625018        8.1300662742        6.0919614613
  C         8.4989959942        7.4129058599        7.6903502166
  O         7.5459010921        5.4556069059       11.8150224765
  O        15.7050112741        5.0260346328        9.2470725484
  C         9.9085682878        7.3160549476        7.1804693704
  C         8.1446801111        6.6831984576        8.8874145744
  C        10.8296835472        6.5144629420        8.0213831184
  S         9.7620224230        5.7954302083        9.5112145474
  H         7.1510555873        9.6019182845        5.4088130519
  H         8.7110433969        7.4636574178        4.7794587677
  H        14.6658534100        3.4315525557       10.4133316426
  H         7.8526660590        4.7042314086       13.8839365766
  H        13.5327558963        5.0058491277       12.2379913214
  H         5.2709305486        4.2998377951       13.0646293350
  H        15.8837845678        5.6493309557        6.5635064850
  H        -0.3241817301        8.6397616379       12.2830246043
  O         7.3795211549        9.0520096112       13.7001704711
  O         8.4076974811        9.4542767760       12.6996173660
  H        10.1375895870       14.4746364393       10.6445071150
  H        10.9668813013        5.3175903658       13.4962449204
  H        15.0754438520       13.4705949252       11.1118642041
  H        10.7292562638        7.6837779014       14.0822141182
  H        10.4121604670       14.1683449320        7.6294821679
  H        10.0376661791       12.8130873210        4.8658533661
  H        -1.0223380584       16.5564869444       12.2887457848
  H         8.9689624185        7.5510410558       16.7231551852
  H         8.0545124670        2.1916899529       12.0792062763
  H        10.2905017210        2.8947099582       13.1723498811
  H         9.8963451721        7.9738373985       19.0490188500
  H         9.9947288901        5.5889049915        4.0466535251
  H         4.8797307826       -3.3711875613        8.2248641678
  H        -0.7461165443        3.1048630335        7.5770300502
  H        -2.1279607413        0.2816702366        7.6836534965
  H        -1.2719688159       -0.9050099347        8.5541327614
  H         5.8369115689        4.3495951294        7.2031097347
  H         3.7870651392        0.4069697935        6.9094512069
  H        -3.4031538402       -1.7929768061        9.3664077132
  H         2.9914263112        1.8512964916        8.6311531707
  H         8.5329857286       18.0386804199        4.9014824679
  H         8.6128416617       10.0215229540        9.8230002938
  H        10.5204891898       11.2103518054       11.4010219024
  H        11.2847181137        8.5067262980       10.3141196842
  H         7.1308160961       13.4629505021        8.3125468480
  H         2.5854813473       15.5790768707       13.0437962383
  H         2.1979058680       12.2852206896       11.0632966429
     165
 i =     8600, time =     4300.000, E =     -5831.4783946592
  H         4.0716351121       -0.6705231645        7.9242413817
  O         3.3290701188        0.0002221755        7.7297722431
  H         4.9015955098        4.8666843326       10.1853806534
  H         4.5953033458        3.5504201221        9.3454409893
  O         5.4676682617        4.1126811034        9.7124318111
  H         8.9552369789       12.5053547044        5.7366403159
  O         9.6071462134       11.9403630178        5.1432580661
  H        10.0341725433        8.2328863021       12.7609099313
  O        10.8527805023        7.6390856360       13.0328412681
  H         4.6428905893       17.5105800180        6.0229638523
  H         4.5276196389       16.9593325950        4.4701902899
  O         4.3015333520       16.7121482172        5.4229313660
  H        10.2129535773       -5.0395956755       15.5673072658
  H        10.6799078432       -3.8917557865       14.5256410746
  O        11.0660826940       -4.6132033988       15.1954420861
  O        -1.8865940245       -0.6720438852        7.8573257871
  H         7.5046428407        2.1112472602       10.0219345174
  H         8.6157361114        2.5176208680        8.7514343732
  O         7.7004193346        2.0983625939        8.9606040692
  H         7.8850592864       12.3228154957        8.7317571844
  O         8.0051922394       12.9976885660        7.9533230843
  H         4.5451930034       10.0674141216       11.9161666674
  H         6.4317967006        9.5027979157       13.3460189932
  O         5.1410726886       10.2728809297       12.7605787763
  H         6.5753875729        2.8496142155        7.7014920888
  O         6.1986589234        3.3838373733        6.8379662834
  H         9.3326824785       15.4294070377        8.0071116413
  O        10.2971001174       15.1087940592        7.9810717033
  H        14.2829720286       12.4806882985       12.1311465133
  O        14.5505292749       12.7007561331       11.1371744891
  H        11.1646417988        4.4406188817       15.1260909190
  O        10.8696294279        4.3208351262       14.0988028388
  H         6.4963948113        2.9162051329       11.7721189983
  O         7.0754711930        2.0664646179       11.7398109169
  H        10.2685301358       18.3386727257        6.3149734833
  H        10.6024137613       16.8713274708        7.0531063231
  O        10.9126384694       17.8585982853        6.9976301172
  H         6.5419184660       -1.2232529388       12.0500071085
  H         6.6529968223       -2.2068823867       10.8693897633
  O         5.9756707453       -1.9882783577       11.6022331165
  H        10.6702595193        2.1339264761       11.7908109293
  O         9.9054023668        2.1904263426       12.4458668534
  H        13.3851722708       11.1590920499       14.4764120466
  H        12.4633037023       11.5588098113       13.2127869088
  O        13.4584444351       11.6883203637       13.6319523596
  H         7.3510253931       10.4533453622       10.9202033829
  O         7.8177471787       10.6483553663        9.9715152346
  H         0.7323737135        1.1158601450        9.3118124664
  H         1.5830190117       -0.1803145248        8.7914621808
  O         0.7367755386        0.0798687615        9.4369589224
  H        10.2859880236       12.2996568307       11.9210797216
  O        10.6254441265       11.5999411251       12.6324412562
  H         8.2199163638        9.0043658002       19.4123151633
  O         8.8885973343        8.4630723560       18.8227412019
  H        12.4261620023        2.6409205839       10.3391908460
  H        11.6005566915        1.5085404748        9.4936687400
  O        11.7740775321        1.8629413081       10.5077960509
  H         9.7568515123       15.1285943909       11.9212233523
  O         9.4329565399       14.2855463887       11.3964242053
  H         1.8546152601       15.2172101851       11.5028978266
  H         5.3197009524       11.2652445377       12.7562251615
  O         2.6379709875       15.0664462588       12.1142537991
  H        -2.5855529340        2.9373003607        7.4647580486
  O        -1.6467400766        2.5161080832        7.7685470896
  H         3.4690229133       13.0523876088       11.7180348986
  O         3.2340213850       12.0989172713       11.2839119788
  H        11.5262337211        5.3416347468        3.6681999441
  O        10.8900455071        6.1001205304        4.0050245802
  H        -2.1514197551       -2.3764109779       10.3233403025
  O        -3.0357304967       -2.6420783199        9.8098915425
  H         2.4546247622        3.4994094778        8.5369807518
  O         2.8340116316        2.7982436833        9.1868634246
  H         4.2734950499       -2.7652361644        9.4160081115
  O         5.1065758981       -2.5109410703        8.7646524095
  H        -2.2089951810       17.4656786850       13.3134354156
  O        -1.3195105395       17.5185452762       12.7662637802
  H         7.8999643736       19.0590024221        6.0067838855
  O         8.6614095246       18.9261064346        5.2908128570
  H        11.4923186686       10.0600773265        9.6703424924
  O        10.8543055061        9.3292203935        9.9968695621
  H         8.4297305813        6.7158476298       15.4347884625
  O         9.2670410047        6.7496114378       16.0928721119
  H         0.6090037206       11.4322639361        9.0933344158
  H         2.3032808190       10.7247335491        7.0963352520
  C         0.4369268985       10.4296849981        8.5069941583
  C         1.8128828613        9.9048410728        7.7561941605
  O        -0.0693297895        9.4485766279        9.5488919492
  O         2.9960189882        9.5379823635        8.7508186510
  C         0.9747517504        8.9457758435       10.3435030600
  C         2.4506420070        9.0203363057        9.9733693164
  C         0.6908207274        8.4333075919       11.7180515146
  C         3.2158572296        8.3123000319       10.9481642396
  S         2.2683121404        7.8771980763       12.4998006587
  H        -0.4911844500       10.7147872177        7.7957128932
  H         1.6964254021        8.8482965234        7.2170559488
  H         8.3445130007       10.1433984835        6.6247372087
  H         9.7225777544        9.3957644658        4.4663840823
  H         7.7191169060        6.2322371796       13.9052414764
  H        16.0658697109        4.2484456327       11.2499222076
  H        14.6870562192        6.3568312221       11.7928426126
  H         5.4037773594        5.0416965954       14.7287289143
  C         7.9953732375        9.2124771155        5.9377822402
  C         9.2091997980        8.5941032799        5.1113736619
  C         4.6964018143        7.8228575310       10.8091100650
  C        12.2154750383        6.3154447421        7.8391768105
  S         5.6132938852        8.0881044017        9.2406222120
  S        13.2247944355        6.5875656361        6.1652196964
  C         5.4168910186        6.8720881000       11.6941898484
  C        13.2547513952        5.9112849665        8.8368145940
  O         7.3566282597        8.2128901555        6.9631859960
  O         4.8859274025        6.4618172326       13.0276147464
  O        12.9447998291        5.8989045501       10.2779288529
  C        14.7306849493        5.7837759974        6.8449108037
  C         7.0730128001        7.0819523704        9.7988411230
  C        14.0855819052        5.4492648900       11.2638573082
  C         5.6709238567        5.1604666887       13.5991205673
  C        14.6718546895        5.5625595684        8.3304671657
  C         6.8152337227        6.5662133882       11.1766547732
  C        15.0948487635        4.4423298082       10.6059751871
  C         7.2904387765        5.2807128279       13.3155179822
  O        10.3792254443        8.2018815365        6.0982104748
  C         8.3940807199        7.2814414086        7.5579375041
  O         7.6060056494        5.5160985034       11.7732738731
  O        15.6929813144        5.1107204502        9.2359432390
  C         9.8160573161        7.3324005093        7.1333674916
  C         8.2397304201        6.7434882540        8.9325796117
  C        10.7785474976        6.5538896922        7.9872040448
  S         9.7945211775        5.8248263349        9.3970500894
  H         7.0867332159        9.5300471606        5.2757151513
  H         8.8939180248        7.5894359688        4.5654456918
  H        14.4893722543        3.4369285103       10.2548565633
  H         7.9079729643        4.3117531737       13.6472399323
  H        13.4692496131        4.9150265335       12.1293203554
  H         5.2484149001        4.2936272556       12.8657511300
  H        15.6447383656        5.5692457406        6.1751438350
  H        -0.3459198444        8.5201367583       12.3770375573
  O         7.3415273964        9.0364966254       13.6592865546
  O         8.3684659614        9.4403103368       12.7782978997
  H         9.9301165993       14.4489411466       10.4917860964
  H        10.5930798934        5.2705277378       13.8010963257
  H        14.9449799800       13.6452405654       11.2286704089
  H        10.8606572250        7.9162577803       14.0497411233
  H        10.1176365093       14.0609206691        7.9348860136
  H         9.9994123220       12.6800793940        4.4884056490
  H        -1.4317086655       16.6738719303       12.2022432278
  H         8.8221329592        7.2373987361       16.9423705207
  H         8.0709755158        2.3315144412       11.9356829090
  H        10.1277512005        2.9805329035       13.0587535206
  H         9.5937799278        8.0833426116       19.4839087219
  H        10.0935439860        5.4826284374        4.2217513111
  H         5.0266414073       -3.2456178747        8.0627402334
  H        -1.0475455904        3.2775838790        7.3729262787
  H        -1.8019498820        0.2592126257        7.4071951582
  H        -0.9969298830       -0.6866822348        8.4742264348
  H         5.7979379283        4.3040007201        7.1635073897
  H         3.5806863754        0.1142613957        6.6859295028
  H        -2.8842231238       -2.3627597399        8.8010493743
  H         3.2887969815        1.9326738804        8.7599284846
  H         8.2380188547       18.3643957809        4.5372375168
  H         8.7986949713       10.4928647758       10.3387980766
  H        10.6391662694       10.6837304883       12.1006864346
  H        11.4057316958        8.5760491324       10.4645406744
  H         7.0358917174       13.4591553944        7.9906275173
  H         2.4669451582       15.9054868884       12.7607458529
  H         2.2386196511       12.1335905915       11.3368626669
     165
 i =     8650, time =     4325.000, E =     -5831.4735624583
  H         3.7865093979       -0.8265749562        7.8757487861
  O         3.1570008526       -0.0346069057        7.6429904644
  H         4.8867873383        5.0989179965        9.8776285090
  H         4.6076072027        3.5100266161        9.8916441595
  O         5.4129465195        4.2273199137        9.6596540438
  H         9.4372480612       12.4824103335        5.9876013923
  O         9.5643680961       11.9323700323        5.0937597912
  H         9.9511449403        7.9346049321       13.0675273279
  O        10.9144312760        7.5867580584       13.1431437081
  H         5.0661144890       17.0620202148        5.9870436485
  H         4.5168187583       16.5388574423        4.4087410707
  O         4.2255005040       16.7642241056        5.3960475438
  H        10.2770667545       -5.0655432806       15.7067832275
  H        10.8455832515       -4.0974546999       14.5191710986
  O        11.1681704325       -4.7412087894       15.2548880057
  O        -1.6670527318       -0.6247798782        7.8653392268
  H         7.2982292672        1.5707222465        9.8716534175
  H         8.1338844617        2.9500626788        9.3933436374
  O         7.7087146715        2.0350006092        8.9969099852
  H         8.0529922939       12.2320060724        8.3880486344
  O         8.0636048712       13.0333199514        7.7288457223
  H         4.2354060471       10.0136555324       12.6246126417
  H         6.2820029615        9.4347431194       13.2924275302
  O         5.1493733213       10.3515568627       12.7802504889
  H         6.7643175608        2.6672052396        7.5282137061
  O         6.2790162902        3.4024153585        6.9634773322
  H         9.1063323331       15.2346490934        8.1530147335
  O        10.1252522464       15.2139210691        7.9488969346
  H        14.4917966731       12.6519180534       12.2948274396
  O        14.5319555367       12.8433393333       11.2404297292
  H        11.0210873659        4.1963661448       15.0680476944
  O        10.6677070872        4.3229095464       14.1164250025
  H         7.0377871704        2.9661015456       11.3373233180
  O         6.9511421710        2.1391201871       11.9692718488
  H        10.3353209424       18.2961620236        6.2357800956
  H        10.5797425974       16.7660589957        6.9328803698
  O        10.8438396789       17.7898871135        6.9964636389
  H         6.8727419269       -1.3888190656       12.0293996418
  H         6.5913987426       -2.3731361540       10.9268861431
  O         6.1217303676       -2.0980528038       11.8273422910
  H        10.1637931912        2.2261099875       11.5504058174
  O         9.7758988362        2.1203439921       12.4823611728
  H        13.6196385745       11.1796944812       14.4409561174
  H        12.5567891666       11.8176597499       13.3072514828
  O        13.5635111940       11.6028541784       13.4534288565
  H         7.4705655134       10.1494125590       10.8661816051
  O         7.9204927249       10.7429270348       10.1808000640
  H         0.9026084072        1.4200488218        9.4301581276
  H         1.5489026175        0.1080841008        8.6757309494
  O         0.7998135916        0.3772255852        9.3989962614
  H        10.3319210664       12.3826620065       12.3111271831
  O        10.7472235766       11.5451612997       12.8563293008
  H         9.0120249735        9.4441363171       18.3635520109
  O         8.7453692907        8.5122912965       18.8022223539
  H        11.9137014986        2.6482630985        9.9534353525
  H        11.5912963538        1.2039386272        9.7221273713
  O        11.7158622525        1.7974405822       10.5128484780
  H         9.8322882386       15.0510387099       11.9696730952
  O         9.4107568545       14.2775771495       11.4145210340
  H         2.3381309249       15.1711834888       11.0680935875
  H         5.3210832038       11.2374495479       12.2705959501
  O         2.5610610125       14.9071250640       12.0776468147
  H        -2.4276814257        2.6279257215        7.4268353271
  O        -1.4753744802        2.5077937700        7.8846718980
  H         3.4349522577       13.0742557005       11.6799699047
  O         3.2176363156       12.1822289265       11.2117827366
  H        11.4282498094        5.4791882065        3.3631709034
  O        10.8659210946        5.9591141739        4.0896974333
  H        -2.1641656896       -2.5946577888       10.3902248079
  O        -2.9636832231       -2.6832749842        9.6941593628
  H         2.2564423082        3.4150890773        8.7105374264
  O         2.8017834766        2.7339052902        9.2335165597
  H         4.3710381901       -2.9050149590        9.6409863404
  O         4.9356530691       -2.5406872905        8.8527920116
  H        -1.6980814732       17.8644251640       13.6693169734
  O        -1.3432673600       17.5166201001       12.7689353205
  H         7.6883659184       18.7872847543        5.7864836924
  O         8.5572270319       18.9719060742        5.2283082214
  H        11.5346016387       10.2741997487        9.9800019840
  O        10.9543122602        9.3893061215       10.0307798287
  H         8.5362974930        7.2724225325       15.8508370189
  O         9.3804360761        6.7632774905       16.2039089845
  H         0.3994267491       11.4035312943        9.0325585967
  H         2.2054579456       10.6746665108        7.1665591310
  C         0.4430803189       10.3604249565        8.4969456984
  C         1.7056091714        9.8220453313        7.7547621194
  O        -0.1772616244        9.2536104695        9.4820443180
  O         2.8655566157        9.4993175496        8.7469789213
  C         0.9474634850        9.0588450099       10.3962667831
  C         2.4428104714        8.9112597334        9.9704878706
  C         0.7997669357        8.5889408196       11.7802620160
  C         3.2947904818        8.3742876179       11.0232589932
  S         2.3354478922        7.8925752815       12.4734871289
  H        -0.3894317350       10.4550897578        7.6031487501
  H         1.5063066046        8.8332849194        7.1594700239
  H         8.1888126369       10.1538655798        6.6688539153
  H         9.7430299989        9.6419545297        4.6193636349
  H         7.7601856892        6.0377552214       14.0048851606
  H        15.9434280904        4.0557105899       11.0561782122
  H        14.6273177492        6.3974361608       11.4155468019
  H         5.6338621887        4.9856355942       14.5897635289
  C         7.9570912288        9.2647773368        5.9042135307
  C         9.2178443631        8.7277917300        5.0705867667
  C         4.7033566373        7.6913358615       10.8283525658
  C        12.2794118096        6.4755984753        7.8019475857
  S         5.6377313175        8.1962953479        9.2712688155
  S        13.1161519658        6.5846704524        6.1235125604
  C         5.4418170891        6.8568502211       11.7939880744
  C        13.2114306341        5.9156866364        8.8841988197
  O         7.4139164790        8.1292890701        6.8825225723
  O         5.1238512517        6.4784696445       13.0986719307
  O        12.7997164064        5.7952560774       10.2189218914
  C        14.6925231938        5.8068967716        6.8784200187
  C         7.0666066212        7.0079312183        9.8327821394
  C        13.9963716728        5.3936499266       11.1184856877
  C         5.6910753435        5.0719712548       13.4303896919
  C        14.5705592896        5.6255482052        8.3776142713
  C         6.7375577431        6.3476277477       11.1453143117
  C        15.0697765393        4.3557793798       10.3196611691
  C         7.3002822906        5.2326557745       13.2719609234
  O        10.3704310849        8.2342554623        6.0043210646
  C         8.4735371986        7.4867206468        7.5451512639
  O         7.7057057969        5.5868603436       11.8046443250
  O        15.6716362535        5.1679855758        9.1695023203
  C         9.8270313110        7.3978280046        7.0811727831
  C         8.2336892754        6.8316334555        8.8623384530
  C        10.8041658012        6.5819326592        7.9190645540
  S         9.8170312954        5.8298336693        9.4081269945
  H         7.0408705693        9.4237955217        5.2215159727
  H         9.0029295403        7.8421490649        4.3262300508
  H        14.4385432573        3.4037022425        9.8946949721
  H         7.7508112606        4.1595854383       13.4712428670
  H        13.5302653763        4.9453644826       12.1054006863
  H         5.1810912434        4.1561612619       12.8040286669
  H        15.6048343749        5.7729047421        6.1768174233
  H        -0.2341004389        8.5768757955       12.4427242066
  O         7.3220026594        8.9266946275       13.6731736132
  O         8.3139214297        9.4357658080       12.7849107790
  H         9.8796361231       14.4677585361       10.4942600447
  H        10.7454240448        5.3297239012       13.8564605164
  H        14.5240402440       13.9117071243       11.2208620794
  H        11.3098852635        8.3777365866       13.5870092709
  H        10.3220277653       14.2358489930        7.8650630981
  H         9.9827930122       12.5996621482        4.4353785547
  H        -2.1235841563       16.9371527107       12.4098919939
  H         9.3031194314        7.0446098801       17.1772635851
  H         7.9339848187        2.0837973635       12.3040535063
  H        10.3811509103        2.7682588828       13.0768525477
  H         9.3037224871        8.4305762774       19.6727279975
  H        10.4178020527        5.1308242233        4.5610166194
  H         5.1391068223       -3.4708396797        8.3729508041
  H        -0.9164266774        3.1738579917        7.2871633966
  H        -1.8774784321        0.1989385774        7.2102934893
  H        -0.8210343101       -0.2050619204        8.3063283641
  H         5.7866738005        3.9888860653        7.6681924364
  H         3.4998320106        0.1854674235        6.6951334697
  H        -2.4833640717       -2.5155083679        8.7941010509
  H         3.0514452122        1.8444455230        8.7954062912
  H         8.4346233269       18.5606627109        4.2430191636
  H         8.9022212782       10.3562551573       10.3223438845
  H        10.6344648659       10.7788280659       12.1759473687
  H        11.3504181177        8.7561878589       10.7454405919
  H         7.1661375016       13.4611876814        7.9165292520
  H         2.3871959617       15.8211350805       12.4830976931
  H         2.2261344205       11.9474988313       11.5960610752
     165
 i =     8700, time =     4350.000, E =     -5831.4543843557
  H         3.5697247793       -0.9635164613        7.7302703020
  O         3.0083441298       -0.0573764535        7.5793556059
  H         5.0483543883        5.2784029410        9.4093791269
  H         4.4058891866        3.7541417955        9.4962280486
  O         5.2901484399        4.2863452835        9.6513738418
  H         8.9224141295       12.4350559620        5.7588442117
  O         9.5375071580       11.9666162329        5.0672564856
  H         9.9882094419        7.7979909791       13.1800403624
  O        11.0039615066        7.5654296785       13.2085541075
  H         4.9240637917       17.4678225056        5.5915482191
  H         4.4148490104       16.0934016506        4.6772623783
  O         4.1607339139       16.7640906389        5.4244584601
  H        10.8312513441       -5.5981525991       15.9978512478
  H        10.5239517547       -4.5548056735       14.7281909047
  O        11.2736256410       -4.9408787557       15.3485115149
  O        -1.4276422325       -0.5705300889        7.8447013544
  H         7.0305778976        1.5582264160        9.7155964057
  H         7.9674736893        2.7706112859        9.5337582186
  O         7.7950993512        1.8753880582        9.0483585149
  H         8.2402506389       12.3244549523        8.3947219452
  O         8.1050186418       12.9920867455        7.5859580589
  H         4.1709647849       10.4731281486       13.0582600218
  H         6.3188312311        9.3740783069       13.5133390507
  O         5.2357061299       10.4201954695       12.8520099831
  H         6.9650561372        2.7490270755        7.6122530332
  O         6.3497433911        3.3463592905        7.0532676853
  H         9.1012190309       15.0160451507        8.4933757458
  O         9.9973349123       15.3160499828        8.0111756386
  H        14.3011213459       12.8503449255       12.2949700044
  O        14.5678084724       13.0128267295       11.2418534580
  H        10.0073300172        4.5059574919       15.0253035486
  O        10.5541124714        4.4028694600       14.1627578310
  H         6.9228503699        3.2363580842       11.8944622776
  O         6.7807907846        2.2351261030       12.1079414737
  H        10.0584468772       18.4218994008        6.5477580958
  H        10.1742794838       16.9676006994        7.4540117878
  O        10.6957810909       17.7174474560        6.9283553884
  H         7.1892057565       -1.9867461932       12.4074867266
  H         6.7529745027       -2.4551165534       11.0541730353
  O         6.2783512130       -2.1613325886       11.9605688866
  H        10.2847774781        2.1870109995       11.7452826589
  O         9.6124141037        2.0249817162       12.5432359971
  H        13.7064169826       11.6102678037       14.3722558525
  H        12.6812620574       11.4164202354       13.1195814786
  O        13.6893937866       11.4531634779       13.3659003137
  H         7.6300304902       10.3139992561       11.0236799694
  O         8.1085084272       10.8642368227       10.2556194684
  H         0.8113898596        1.6092925865        9.5074294326
  H         1.4537559927        0.4656852948        8.5893248743
  O         0.8452554005        0.5867182203        9.3985741331
  H        10.3174716382       12.5173799679       12.8061130647
  O        10.7966553767       11.6057879938       12.9038721811
  H         9.5104277683        8.6924962520       18.2065137225
  O         8.6455403660        8.6244806748       18.7431758839
  H        11.9756056279        2.1351093426        9.4353171409
  H        11.6427877875        0.7791811598       10.0473279734
  O        11.6806913420        1.7624701848       10.3682348510
  H         9.5528475144       15.1632881662       11.8257558364
  O         9.3932415185       14.1875591024       11.4834615221
  H         1.8710916985       15.1589319501       11.1494223813
  H         5.6866585720       11.3601676301       12.8981322947
  O         2.4703846004       14.7667428673       11.9722565141
  H        -2.1390108020        2.8962773827        7.5128433169
  O        -1.2515708579        2.5111189835        7.9365742464
  H         3.3835521201       13.0421602842       11.7627692580
  O         3.1840677788       12.2065320978       11.1843393208
  H        11.2844802822        5.3205226040        3.3519982841
  O        10.7730900010        5.8101765933        4.1222878108
  H        -2.2335612318       -2.4303595312       10.3590690318
  O        -2.8730391729       -2.8058433948        9.5924496620
  H         2.4364271557        3.5896487825        8.9342321915
  O         2.7558447480        2.6508137480        9.2606075389
  H         4.1065711926       -2.5495076030        9.6829386086
  O         4.7915581190       -2.5741372855        8.8940966361
  H        -1.4382873657       17.8482885198       13.7723940605
  O        -1.3660422575       17.4992233918       12.7801073876
  H         7.6640624462       19.1300279677        5.7328983197
  O         8.5154976853       19.0169479063        5.1491114982
  H        11.7903345065       10.1906475808        9.9196523921
  O        10.9974926414        9.5108100845       10.1353457987
  H         8.8442223803        7.5834859628       16.1739437235
  O         9.4781219565        6.8210391045       16.3151640002
  H         0.4486049997       11.4087995963        8.9522692044
  H         2.1320472885       10.5076429347        6.9706948318
  C         0.2915080235       10.3115215133        8.4577004067
  C         1.6039435600        9.7326455652        7.6324818374
  O        -0.0861305809        9.2472656214        9.4863008928
  O         2.8207234499        9.4365373874        8.7178529897
  C         0.9243783033        8.9193946540       10.4296825132
  C         2.3922597344        8.9526979781       10.0112047540
  C         0.7741652695        8.6865837909       11.8924321336
  C         3.2731249719        8.2480750674       10.9354618178
  S         2.3297011147        7.9025406400       12.6248567490
  H        -0.7593412156       10.4548199483        7.8301828450
  H         1.4076458335        8.6836956324        7.1917891315
  H         8.2315483322       10.1576941795        6.7032139495
  H         9.7412422222        9.6837232243        4.5081636012
  H         7.8274367121        6.0241189275       13.9114425250
  H        15.7512281913        4.0359917345       11.0167341555
  H        14.4986647225        6.3625084578       11.2600510526
  H         5.3764272318        4.6719116556       14.3703854252
  C         7.9668909863        9.3211340241        5.9044039003
  C         9.2101203961        8.8116643852        5.0253393839
  C         4.7360514871        7.7294912517       10.8208531838
  C        12.1804305004        6.4517214749        7.7918995910
  S         5.7065629950        8.1825181699        9.3252766399
  S        13.1046712836        6.5276276813        6.1383136258
  C         5.5358407304        6.9146680000       11.7392261414
  C        13.1520977776        6.0073127443        8.8664677360
  O         7.4440176724        8.1065854582        6.7954792153
  O         5.1630359039        6.5231173050       13.0655657786
  O        12.6881062232        5.6258658528       10.1178408442
  C        14.7032322214        6.0570094480        6.8298657990
  C         7.0393264596        6.9322499934        9.7041227352
  C        13.9768537680        5.2845243145       11.0327591658
  C         5.7629530643        5.0674566584       13.3354017160
  C        14.4859560473        5.7347644522        8.2917418677
  C         6.9067084356        6.4620963210       11.1252144649
  C        14.9267529793        4.3504292582       10.2280290249
  C         7.4086433290        5.1339046995       13.3066277106
  O        10.3913451886        8.2270795637        5.9209197153
  C         8.5384270379        7.5924438118        7.5956894059
  O         7.8034095782        5.5330967546       11.7550259729
  O        15.6319533009        5.1546459622        9.0180532699
  C         9.8672103402        7.5465844647        7.1003590559
  C         8.2819446288        6.8135250557        8.8670952103
  C        10.7512866704        6.6939798885        7.9729020651
  S         9.8028454801        5.9235960849        9.4086351209
  H         7.1066586316        9.4718482620        5.1851295811
  H         8.9844042854        7.8988904717        4.3384123154
  H        14.2765657350        3.4130134488        9.8562068939
  H         7.9482283735        4.1115489405       13.4988656341
  H        13.6997108775        4.7510521765       12.0472981864
  H         5.4250941470        4.3624739598       12.4065399115
  H        15.5972473932        5.8789732311        6.1185584679
  H        -0.2864897001        8.9064918861       12.4673018255
  O         7.2314751729        8.8078010962       13.7058331205
  O         8.2688753070        9.3587345735       12.7955608530
  H        10.0794521976       14.0679069918       10.7240710866
  H        10.8423323884        5.3597917901       13.8174954877
  H        15.0493454602       13.9174133179       11.2751711388
  H        11.3236947463        8.1147127771       14.0571846190
  H        10.4408645341       14.3919106515        7.6868296441
  H        10.0753966705       12.6811193959        4.5494475531
  H        -2.3681499846       17.5029730570       12.4170461902
  H         9.5270434352        6.8089231100       17.3628599821
  H         7.7638747396        2.0053032441       12.3316377272
  H         9.7597519421        2.9098288980       13.1164064482
  H         8.8975632441        8.9841608531       19.6823562758
  H        10.2949076405        5.0222527536        4.6338890865
  H         4.8821234300       -3.5972533748        8.9240556442
  H        -0.5279640259        3.1321234232        7.5704891787
  H        -1.8290096862        0.1368533185        7.2527424539
  H        -1.0129991415        0.1124621998        8.4956499138
  H         5.9661493645        3.9768634683        7.7754056911
  H         3.5415985987        0.4246454437        6.8690874682
  H        -2.7053254334       -2.0021099131        8.9336745624
  H         3.1819316902        2.0113588479        8.6255987089
  H         8.1603180103       18.8403102552        4.2493219297
  H         8.8580677340       10.2363424979        9.9755869145
  H        10.4932630320       11.1444438456       12.0105810615
  H        11.2447402195        8.9322254611       10.9589585412
  H         7.0813181626       13.1802079448        7.5300086927
  H         2.6046727623       15.6333045232       12.5687736459
  H         2.2055715035       12.4377606185       10.8032550652
     165
 i =     8750, time =     4375.000, E =     -5831.4587910123
  H         3.5801586797       -0.7419284921        7.8877807724
  O         2.9203787751       -0.0496087302        7.4967645298
  H         4.8440584942        5.3217607355        9.6200238269
  H         4.3170631379        3.8088498995        9.7231977357
  O         5.1527529263        4.3435072474        9.6098011973
  H         8.8083124619       12.3157288356        5.7748550614
  O         9.4964953603       12.0499426291        5.0336231956
  H        10.3096875898        8.1447254241       12.8629568982
  O        11.0774113711        7.4982138527       13.2547899224
  H         4.7882626666       17.1926331555        6.0669751313
  H         4.5380644728       16.2895168841        4.7147377816
  O         4.0793770655       16.7394606289        5.4972808124
  H        11.0353054563       -5.9219994689       16.1539448683
  H        10.5885396942       -4.9667350379       14.8288777642
  O        11.3923902465       -5.2261611418       15.4586048381
  O        -1.2867823255       -0.5484016518        7.8409790346
  H         7.2247880997        1.7460556369        9.9894164940
  H         8.6443549997        2.1779311669        9.5425898661
  O         7.8123355283        1.7081453251        9.1709544584
  H         8.3770565383       12.3891041512        8.3758047869
  O         8.0649287966       12.8971910884        7.5179359918
  H         4.4304242112       10.6216707644       13.3285515962
  H         6.2564954367        9.4504763966       13.5516350183
  O         5.3509458535       10.4497615482       12.9573993703
  H         6.8453230588        2.5143993390        7.5107447523
  O         6.4244930684        3.3150101818        7.0470597672
  H         8.9550288537       15.0362333127        8.3532334338
  O         9.9541506277       15.2506931319        8.1972137470
  H        14.6793796469       12.5014774691       11.9759163582
  O        14.6515908788       13.1946599438       11.1567181691
  H         9.7258946620        5.1258167247       14.8259751519
  O        10.4260365556        4.5485971808       14.2375273378
  H         6.4708316705        2.9193486605       11.3446213830
  O         6.5528099099        2.2956711538       12.1676882125
  H         9.8912716388       18.2950899345        6.4276097667
  H        10.2657237386       16.8746586502        7.2817879398
  O        10.6512852106       17.7573888498        6.8997418120
  H         7.5389841044       -1.9118615019       12.1348100566
  H         6.4828674447       -2.2033906297       11.0949344499
  O         6.5098934093       -2.2054376598       12.1189825018
  H        10.1541571219        2.3306247639       11.7405967917
  O         9.5294274089        1.9934254214       12.5620790723
  H        13.9030524513       11.6468005411       14.2819124782
  H        12.7767945476       11.2606215739       13.0813025717
  O        13.7995680149       11.2637122328       13.3340639209
  H         7.9631235209       10.6697292880       11.1637654077
  O         8.3513829323       10.9912511792       10.2190047988
  H         1.0276693710        1.6697355744        9.6272532905
  H         1.5386500128        0.3323970572        8.9268574477
  O         0.7767647999        0.6778354917        9.5038438717
  H        10.6018128130       12.6958740576       12.8718027032
  O        10.7566447489       11.6797695242       12.8908858405
  H         9.6351763951        8.7628895922       18.9049486374
  O         8.6172833334        8.7269478891       18.6574843929
  H        11.6334430587        2.0981385235        9.2703671297
  H        11.6335324637        0.6511827917        9.9329995152
  O        11.6521734650        1.7286775155       10.2485032145
  H         9.6568818855       14.9646072362       11.8484846219
  O         9.3603156504       13.9921284495       11.6022104381
  H         2.0991350059       15.3440632213       11.0352280273
  H         5.7290867940       11.3215656738       12.4609178458
  O         2.2999667956       14.7435115676       11.8702517916
  H        -1.9321238173        2.7195995875        7.2038779332
  O        -1.1297225498        2.5387840577        7.8509802069
  H         3.0578667519       13.1663831134       11.6443598307
  O         3.0793940639       12.2022491282       11.1572951649
  H        11.1973001770        4.9228496781        3.6681506327
  O        10.6410063255        5.6630920154        4.1191402337
  H        -1.8572107588       -2.5675120790       10.0093683967
  O        -2.7758755900       -2.7853627693        9.5323050940
  H         2.1423823051        3.2914098432        8.6702864775
  O         2.7802058436        2.7473734570        9.2456574703
  H         4.3068978932       -2.5681846841        9.8325193108
  O         4.6922355901       -2.5843753855        8.8792006213
  H        -1.7281283385       17.4107161644       13.7753096353
  O        -1.3648820964       17.5007950935       12.8084150838
  H         7.7357677732       18.9422220128        5.8381315217
  O         8.4414116898       19.1076294060        5.0990040666
  H        11.6739494702       10.1520512114        9.7355251487
  O        10.9894130561        9.6195172614       10.3058580972
  H         8.6554394359        7.4631322083       16.2906145792
  O         9.5915537274        6.9178273825       16.4542436347
  H         0.6004103063       11.2958958532        8.8977870102
  H         1.8951119827       10.3730936940        6.9296313415
  C         0.2911290333       10.2066986052        8.4435062333
  C         1.5576992543        9.6062211832        7.7196063550
  O        -0.1625004740        9.2886422797        9.6605447596
  O         2.7587949746        9.3489771163        8.6695342491
  C         0.9825210651        9.0053041118       10.4863713465
  C         2.3898811216        8.7332553893        9.9907945281
  C         0.7853982890        8.5945799800       11.9003166294
  C         3.3070963649        8.1134925998       11.0332479255
  S         2.2863909850        7.9923895639       12.7013223144
  H        -0.6654673058       10.4434132397        7.7107925299
  H         1.2375007842        8.5780769939        7.3058995406
  H         8.5626828688       10.0560802876        6.6746701198
  H         9.7209382031        9.6018131725        4.3950395510
  H         7.6477235754        6.1866587026       13.7261810185
  H        15.9488086191        4.0775648608       10.9041858774
  H        14.2956380643        6.3913516721       11.3307673403
  H         5.4910131600        4.7818010762       14.3618833645
  C         8.0182888037        9.3351368905        5.9205772742
  C         9.2263559669        8.7621302449        5.0063931319
  C         4.7850321941        7.8546291528       10.9247387081
  C        12.1842723620        6.3849802963        7.7074370351
  S         5.7246975727        8.1430571735        9.2491192788
  S        13.0269620281        6.5826398178        6.0584413270
  C         5.6567020984        7.0092872463       11.7340345376
  C        13.1782768258        5.8602694843        8.7321051127
  O         7.3450077027        8.2561909927        6.7634798034
  O         5.1726398989        6.4744510635       12.9828302440
  O        12.7032156052        5.4849214536       10.0349430886
  C        14.6976907756        6.2530460839        6.8420041645
  C         7.1502398627        7.0178290498        9.7934297392
  C        13.8877197708        5.3021353810       11.0359911805
  C         5.8088692380        5.1417598967       13.2906366712
  C        14.5659159106        5.8228585040        8.2864863710
  C         6.9887357931        6.5017178923       11.1222398472
  C        14.9782188213        4.3410421923       10.2870398401
  C         7.3693242796        5.2564946764       13.1457813791
  O        10.3964115277        8.2538681172        5.9225708096
  C         8.4786147657        7.4991358096        7.4737752714
  O         7.8200835230        5.5283372112       11.7555351307
  O        15.5534757934        5.0283683234        9.0102601948
  C         9.8975900806        7.6223804220        7.1274912275
  C         8.2432866728        6.8983324553        8.8526903343
  C        10.8220146308        6.8160528209        7.9815822271
  S         9.8188127849        6.0730000528        9.4063575244
  H         7.2378512219        9.7109168661        5.2144149531
  H         8.9931352995        7.8005633239        4.3915925840
  H        14.3338940714        3.3710086496       10.0280481415
  H         7.9174967531        4.2615196563       13.4171567212
  H        13.5348747303        4.7379162071       12.0101173542
  H         5.4907745384        4.3347672558       12.4472905861
  H        15.6754899195        6.0746705665        6.2408925453
  H        -0.2511777927        8.8079474546       12.5126554289
  O         7.1823396352        8.6793743980       13.7520809996
  O         8.1764205447        9.2033925243       12.8808945562
  H        10.1029619065       13.6266171439       10.9501661528
  H        10.8059720340        5.1846316630       13.5258742941
  H        14.9829458212       14.1075932454       11.5679664939
  H        11.3772565208        8.0162861970       14.1810971023
  H        10.1053374152       14.9096953811        7.2187870412
  H        10.0186750926       12.8719132403        4.6857152604
  H        -2.1459308775       17.2258219212       12.1891138191
  H         9.2731795989        6.0401984459       16.9368075827
  H         7.5778125655        2.0155929655       12.2041405681
  H         9.8894341441        2.5777519228       13.3403192168
  H         8.1574372642        9.4088594801       19.2747726986
  H         9.7434554416        5.2309941836        4.4068583083
  H         4.4918624626       -3.5941791847        8.7375933801
  H        -0.3795328119        3.1992025145        7.5315621989
  H        -1.3404770191        0.3206933507        7.2292442213
  H        -0.5075225524       -0.1301489952        8.3886497654
  H         5.9727745734        3.7377686012        7.9032780691
  H         3.3584509440        0.4263842756        6.6434194504
  H        -2.4824999978       -2.4176709399        8.5889966651
  H         3.0959867128        1.8274728488        8.8026706403
  H         7.7440214590       19.0154661798        4.2652606111
  H         9.3019840819       10.5619981542       10.1417332842
  H        10.4434693172       11.3480740658       11.9432914991
  H        11.5245017618        8.9242980327       10.9031250417
  H         6.9927612241       12.8375619087        7.4867500115
  H         2.9873038615       15.2892999529       12.4801002683
  H         2.1361325407       12.0745901797       10.8819661907
     165
 i =     8800, time =     4400.000, E =     -5831.4859660911
  H         3.5092364375       -0.8026782245        7.7678462772
  O         2.8761853344       -0.0233904979        7.5211356279
  H         4.8942529229        5.3265746959        9.9293512788
  H         4.2146777188        3.9286899141        9.2991207117
  O         5.0694582946        4.3811480580        9.5844901747
  H         9.1733778542       12.3073820360        5.9959747674
  O         9.4504725959       12.1345712107        4.9942301401
  H        10.1520887792        7.7706280498       13.1157230316
  O        11.1527998933        7.4372208001       13.2160463447
  H         4.7611787289       17.1684194788        6.1942138486
  H         4.4414929813       16.7213606338        4.6437751133
  O         4.0469492971       16.7173444856        5.6200760367
  H        10.8272596058       -5.9885084267       16.2477434790
  H        11.0970968586       -4.6678479914       15.1728911500
  O        11.4777009792       -5.5571035963       15.5417266071
  O        -1.1982607851       -0.5741416234        7.7963195644
  H         7.6155749157        1.3686868684       10.3326380638
  H         8.8353699332        1.8105433533        9.3647068972
  O         7.8017410184        1.5704400723        9.3241822130
  H         8.4217222899       12.2934287916        8.3352493889
  O         7.9422893578       12.7853305254        7.5488529021
  H         4.4500790362       10.7134970839       13.2044762816
  H         6.3171442427        9.2120922528       13.6046137482
  O         5.4335394063       10.4235746771       13.0455181619
  H         7.0635229859        2.8577973501        7.8458705005
  O         6.4361749030        3.2257875088        7.0746429998
  H         8.9490338312       14.8722651669        8.3955981614
  O         9.9546478312       15.0874617558        8.2588102690
  H        14.4584066993       12.6228065664       11.8285125924
  O        14.7605088808       13.2484600728       11.0699657669
  H        10.4258046512        5.5026743782       14.9292603378
  O        10.2986750795        4.7199530346       14.2734206594
  H         6.1141072363        3.0780100908       11.4334707189
  O         6.3394257940        2.2797281669       12.0883882936
  H        10.4119038001       18.0716961262        5.9534866217
  H        10.1778655941       16.9639133089        7.1399758674
  O        10.6941987946       17.8344790343        6.9179900987
  H         7.7107837636       -1.8777321190       11.8964509637
  H         6.1835003432       -1.8975321008       11.2900227605
  O         6.7431561339       -2.1938044968       12.1498085140
  H        10.1459485741        2.1227993004       11.7202802250
  O         9.5012303900        1.9797874296       12.5324462149
  H        14.1555082366       11.0762999223       14.3008682520
  H        12.8524948468       11.3379841107       13.1838681980
  O        13.8826285481       11.0970424322       13.2653197062
  H         7.9031262891       11.0385099653       10.8646707793
  O         8.6389338926       11.1423184694       10.1633986476
  H         0.5775560699        1.6525581276        9.5173211804
  H         1.1186214718        0.3283023951        8.7266661255
  O         0.7901083955        0.6406613335        9.6723664199
  H        10.1561229238       12.5225484454       12.7956701795
  O        10.7796883532       11.6605142551       12.9400319030
  H         9.0628727847        8.8792697971       19.5095615325
  O         8.5928913081        8.8349288458       18.5771606666
  H        11.7084639862        2.5647956422        9.5469740564
  H        11.6750364611        0.9702608511        9.4888555748
  O        11.5981735185        1.7067741338       10.1774708984
  H         9.5767319280       14.7987552374       11.9899652824
  O         9.3779307899       13.8089043509       11.7180257107
  H         1.7647252040       15.2908674555       11.0591786366
  H         6.0267438943       11.3138125357       12.9679434318
  O         2.1819476633       14.8319647750       11.8937313604
  H        -2.0941706974        2.7555166930        7.3753673576
  O        -1.0851732789        2.5896106514        7.6222016418
  H         2.3140046744       13.0295754830       11.2134716811
  O         2.9604917409       12.1537412316       11.1866015174
  H        11.1214384357        4.7267307213        4.0798963648
  O        10.5261711119        5.5632041393        4.0924809537
  H        -2.0020671788       -2.1724287673       10.0497584479
  O        -2.6478430493       -2.7530553415        9.4587430917
  H         2.3921811980        3.4847429378        8.4296223839
  O         2.7855458477        2.8511266380        9.1699021720
  H         3.8723911507       -2.7667399306        9.4776574455
  O         4.6454638244       -2.5922318329        8.8214990353
  H        -1.9505829486       17.0474678260       13.5482811181
  O        -1.4019112975       17.4765304107       12.8096399882
  H         7.5037756552       19.1512147896        5.8091265401
  O         8.2617546481       19.1740725780        5.0808929852
  H        11.6883455931       10.4677025214       10.2199942984
  O        11.0159770882        9.7094915455       10.4670631974
  H         8.8784722769        7.5472450249       16.9309085846
  O         9.6448957264        6.9549995491       16.5175044779
  H         0.5630413765       11.3214386330        8.8203917454
  H         1.9282188625       10.0378199901        6.9258187994
  C         0.3172887750       10.1697457532        8.5723643660
  C         1.5424149101        9.3717279629        7.7911464197
  O        -0.2061048857        9.4115981349        9.7931263355
  O         2.8149530284        9.1246253194        8.7768128633
  C         0.9069542758        8.8915114610       10.5047540231
  C         2.3368190126        8.7246772384       10.0364230881
  C         0.7418254816        8.5990859101       11.9581092227
  C         3.3676472357        8.2391195154       11.0372580992
  S         2.3667877345        8.0385617844       12.6736751676
  H        -0.5571859188       10.1971792666        7.7197708642
  H         1.0770728712        8.3597355368        7.4876940606
  H         8.6332727729       10.1709363943        6.6268965876
  H         9.7350368107        9.4043741704        4.2157637871
  H         7.6932466790        6.2217161620       13.8479010926
  H        16.0440213889        4.3477572908       11.0315969090
  H        14.3673923455        6.3853091463       11.2140262942
  H         5.4968884560        5.0207690833       14.4895036480
  C         8.1006058217        9.4528054930        5.8828801068
  C         9.2478495274        8.7082217317        4.9986188250
  C         4.7516005592        7.8520749006       10.8297680168
  C        12.1354079657        6.3940416763        7.6730252027
  S         5.6232014308        8.1569341651        9.1908322281
  S        13.0634073148        6.7130620214        6.0177036689
  C         5.6000342971        7.0287304457       11.7483023816
  C        13.1115390336        5.7741783807        8.6258991765
  O         7.4022356367        8.2871674143        6.8026662994
  O         5.0661339974        6.5295532352       13.0129196182
  O        12.6511407502        5.3960816614        9.9958005813
  C        14.7029047205        6.2515692478        6.8519324914
  C         7.1848067358        7.2236141341        9.7543008463
  C        13.8720458910        5.3342466278       10.9951772210
  C         5.7725407181        5.1484832850       13.3501433198
  C        14.5692758688        5.6005795851        8.1668840713
  C         6.9023894974        6.6151077598       11.0662432345
  C        15.0524866783        4.3649908667       10.4118778804
  C         7.4279525496        5.3332631164       13.2366797239
  O        10.3878129675        8.3166391394        5.9417957849
  C         8.4630360554        7.6025079669        7.4571143370
  O         7.8281675107        5.6065346457       11.6189933630
  O        15.6221631200        5.0053609551        9.0188673392
  C         9.8480658951        7.4814170506        7.0077217706
  C         8.2232556939        6.9602979589        8.7882462720
  C        10.7411756332        6.7923434960        7.8973671161
  S         9.9056271858        6.2023109504        9.4456662154
  H         7.2440678375        9.7356796604        5.2330749424
  H         8.8038270374        7.7278035277        4.5264145833
  H        14.6337040191        3.3014092881       10.1473600198
  H         7.9900919291        4.3363685350       13.4098676342
  H        13.3610668078        4.9321819988       11.9750580933
  H         5.2847713382        4.2601147813       12.6904554442
  H        15.7225533486        6.2876706069        6.2840097284
  H        -0.2497719071        8.6861623804       12.6449804211
  O         7.1496477191        8.6108008189       13.8392031548
  O         8.1586042939        9.0434838119       12.9430434060
  H         9.4775731268       13.7657066709       10.6803496281
  H        10.9454608945        5.0046984685       13.4979365406
  H        14.8147725626       14.2087036615       11.4630484986
  H        11.5255868498        8.1323170218       13.9073686302
  H        10.2501451271       14.2754539715        7.7433797422
  H         9.9423237406       12.9172324787        4.5658156353
  H        -1.4459469567       16.8479494916       12.0004108016
  H         9.5388739934        6.1019346728       17.1140905343
  H         7.2963092473        2.5579512503       12.4732813827
  H         9.8949079948        2.6600738261       13.2377866642
  H         7.8520763457        9.5831765983       18.6200371937
  H         9.6753121178        5.3893554488        4.6499885129
  H         4.4420035680       -3.1534615881        7.9482695411
  H        -0.5499566314        3.4098649567        7.2698095159
  H        -0.9208507707        0.3390119338        7.3190021124
  H        -0.9885887151       -0.2287737685        8.7875066221
  H         6.0262554823        3.9853221978        7.6649913596
  H         3.1223478355        0.4553352608        6.5786885585
  H        -2.5168981859       -2.2766433684        8.5542420649
  H         3.1894734923        1.9690292214        8.6907831858
  H         7.6611065802       18.9042954146        4.2985396133
  H         9.2399315069       10.2361778075       10.1833319329
  H        10.7782943135       11.2154541515       12.0055589857
  H        11.5921308206        8.8854790982       10.6376715273
  H         6.9716450300       12.7515602742        7.8071801654
  H         3.0383852277       15.2907525609       12.0882863501
  H         2.4009263849       11.2386456553       11.1747195821
     165
 i =     8850, time =     4425.000, E =     -5831.4942579456
  H         3.3421715616       -0.7461133252        8.1995340777
  O         2.8130581467        0.0096495197        7.6367557993
  H         4.8651636226        5.4006538689        9.8442296931
  H         4.2679417453        3.8047991900        9.5863637584
  O         5.1079960754        4.4167671547        9.5858049655
  H         8.6216626698       12.6118214190        5.4609553225
  O         9.4187805106       12.1954699359        4.9697377957
  H        10.2253442902        7.3462995322       13.0868173831
  O        11.2268395547        7.4260214357       13.1279422275
  H         5.0621244640       17.1481734251        6.0179985394
  H         3.9563310696       16.9416438119        4.7503940672
  O         4.0784089065       16.7704005244        5.7431128404
  H        10.7799551019       -6.2849306466       15.9887852742
  H        11.3027268585       -4.9200626736       15.1734550553
  O        11.5903563821       -5.8311395225       15.5800735481
  O        -1.1753208256       -0.6127224075        7.7628086160
  H         7.0354490256        1.7227791232       10.1837043160
  H         8.5859241536        2.1007216397        9.7819301127
  O         7.8388831129        1.4394917360        9.5014242136
  H         8.0497320870       11.9044420459        8.4374195258
  O         7.8531585850       12.6513987514        7.7405817635
  H         4.4520923349       10.8164752466       13.0906526777
  H         6.4149063428        9.2579062801       13.8040784116
  O         5.4655945617       10.4612354581       13.0994825368
  H         6.6650761384        2.4718182076        7.9471361346
  O         6.4042174822        3.1993444949        7.2007042766
  H         9.0705228924       14.3604861942        8.0947771563
  O         9.9902725004       14.8262634139        8.2357845609
  H        14.6362408070       12.6649405990       11.8916536133
  O        14.7621936794       13.1933920830       11.0286900921
  H        10.3052312411        5.6832393505       14.8863926137
  O        10.2673761262        4.8523829819       14.2755920567
  H         5.9623212275        3.0018387668       11.2013143673
  O         6.1645706056        2.2175282004       11.8893116939
  H        10.2266901314       18.2539137285        6.1636265705
  H        10.6201833287       16.8442773905        6.8972234255
  O        10.7835396569       17.8840413234        6.9604462494
  H         7.7553637133       -1.6842881868       11.9269498747
  H         6.0913803017       -1.6740591800       11.7142343340
  O         6.8622278557       -2.2192312773       12.1483663859
  H        10.3296488813        2.0063860336       11.8713368362
  O         9.4991225691        1.9905687777       12.4665561714
  H        14.2938372422       10.7344799080       14.0529741297
  H        12.8793572923       11.2636309656       13.2706500585
  O        13.9088130438       10.9728408980       13.1652690930
  H         7.8945794030       11.4234239073       10.4972599261
  O         8.8507192478       11.3270853574       10.0636212506
  H         0.6078607883        1.5281436316        9.2365166701
  H         1.3611719345        0.0798677803        9.0521188967
  O         0.7087656933        0.6271722359        9.7332407396
  H        10.5329111911       12.2131061883       12.3925173321
  O        10.9085994813       11.5328869828       13.0790169536
  H         8.3321475171        8.9191702502       19.5099032557
  O         8.5449642251        8.9807513627       18.5061593364
  H        12.0263614072        2.6295990507        9.9293685411
  H        10.8457876644        1.6602238086        9.4154338204
  O        11.5686932231        1.7516169142       10.1304330364
  H         9.3801880252       14.7794899856       12.0940563997
  O         9.3741897787       13.7717592798       11.7827695850
  H         1.7731693237       15.4433886285       11.1586119157
  H         6.0766820224       11.2896804084       12.7499145811
  O         2.1234705192       14.9364534735       11.9773776266
  H        -2.1232843517        2.4808802616        7.2975445463
  O        -1.0931859752        2.6186396633        7.3760961847
  H         2.1759411627       12.7550601388       11.4086878913
  O         2.8570431974       12.0070555768       11.1779725543
  H        11.3200527077        4.9729330286        4.2233314105
  O        10.4493308782        5.5167143674        4.0891107319
  H        -1.8116029188       -2.4047576897       10.0629795170
  O        -2.5697759426       -2.6878728216        9.4033653714
  H         2.0672448744        3.4316826150        8.3459852968
  O         2.7428419294        2.9263859387        8.9892936590
  H         4.1657043921       -2.8006530500        9.5809627444
  O         4.5701501719       -2.5356622896        8.6614633384
  H        -1.9235718512       16.8836917287       13.5275998458
  O        -1.4490671519       17.4333598663       12.7566028763
  H         7.6170110877       18.5447695314        5.7468531183
  O         8.0532407977       19.2344244027        5.0882213871
  H        11.8586014913       10.1027169298        9.9267395459
  O        11.1246125782        9.8020212335       10.6039021082
  H         9.3671936619        7.6837058868       17.2230683298
  O         9.6422573058        6.9321128689       16.6314437169
  H         0.9375509369       11.2112131263        8.8383295756
  H         1.9383585827        9.6154532520        6.8580609842
  C         0.4030540019       10.1823523239        8.5716059362
  C         1.4960695042        9.1339253599        7.8385160095
  O        -0.1956660210        9.4414245790        9.8274055333
  O         2.6944979402        8.9903654327        8.7370471978
  C         0.8899623285        8.9235487082       10.6018022104
  C         2.2581015948        8.8568153849       10.0715441674
  C         0.8381027902        8.5345931366       12.0955254551
  C         3.2681705580        8.3344337343       11.1015776238
  S         2.4878216209        8.0212448780       12.7215438108
  H        -0.5057627991       10.4106419637        7.8160819262
  H         0.9213956865        8.1391687294        7.6439287053
  H         8.6491298521       10.2859973545        6.4497803243
  H         9.6514078236        9.6040777954        4.2619851798
  H         7.8546246726        6.2016307535       13.8350253088
  H        15.9654174183        4.5640743101       11.0405386214
  H        14.1838581895        6.5241186328       11.1111387784
  H         5.6774946524        5.3477372345       14.6106201299
  C         8.0864131779        9.4601491143        5.8282290859
  C         9.1975085037        8.7531809429        4.9073243018
  C         4.5913446360        7.8037112719       10.7778090858
  C        12.2551476183        6.3602578852        7.6429364313
  S         5.5017302940        8.2418964779        9.1442463354
  S        13.2144891314        6.8465701781        6.1027706842
  C         5.4922851901        6.9553327561       11.6686078913
  C        13.0811866864        5.6928967135        8.6200808738
  O         7.4932841759        8.4374237432        6.8160188327
  O         5.0858982810        6.6150135146       12.9668004733
  O        12.6387229715        5.2614952548        9.9094509917
  C        14.7195117025        5.9953070481        6.8001591905
  C         7.0352843615        7.2041177078        9.7112653656
  C        13.9243414209        5.4058095860       10.9204300209
  C         5.8450552028        5.3324399855       13.4445668838
  C        14.4934956831        5.5354154701        8.1362963688
  C         6.7864894477        6.7146888573       11.0964420460
  C        15.0473013584        4.5672894775       10.3185787515
  C         7.4185770451        5.4370954941       13.1496786802
  O        10.4063899567        8.2605854126        5.8464919669
  C         8.4893605249        7.6521559660        7.5006561507
  O         7.6825904560        5.7320593964       11.7147120144
  O        15.5539541897        5.0695280302        8.9709382840
  C         9.9001159729        7.4965752256        7.0268619839
  C         8.2884345551        7.0924219787        8.9329527955
  C        10.7905433959        6.6166427197        7.7881848820
  S         9.8944410388        6.2953867906        9.5011480248
  H         7.1789040151        9.7138069280        5.1859208348
  H         8.7785676570        7.8499352212        4.2938478571
  H        14.7209831085        3.4955067888       10.0888356076
  H         7.8348029065        4.3508914835       13.2832929598
  H        13.4496758639        4.9495472802       11.8666754390
  H         5.2770350388        4.3905152864       12.9374500703
  H        15.7260838414        6.0170720470        6.2037166272
  H        -0.0343827745        8.8440472543       12.8481669660
  O         7.1767670149        8.5073347083       13.9936677356
  O         8.1952372616        8.8717607354       12.9765703724
  H         9.7626824853       13.8301738107       10.8269792562
  H        10.8916478007        5.2127222608       13.5239339205
  H        15.0821125393       14.1348906722       11.1965367031
  H        11.3992237862        7.9912005278       13.9544290268
  H        10.6443056397       13.9937390074        8.4976368335
  H         9.9746747262       12.9151318213        4.4500573204
  H        -1.5290733000       16.8778132844       11.8657787464
  H        10.4055120798        6.4628336567       17.1350965470
  H         7.0399103975        2.5173355491       12.3399020069
  H         9.8208474775        2.5234343090       13.3105278632
  H         7.7906210473        9.5695943209       18.1541458063
  H         9.6073405249        5.0683985443        4.5019111101
  H         4.3703346387       -3.3081816292        8.0524307198
  H        -0.8860897515        3.3656216260        6.7105734522
  H        -1.0501256388        0.3087847036        7.3661469105
  H        -1.0221061669       -0.3897095866        8.7772273481
  H         5.8776359763        3.8927025617        7.7714513076
  H         3.2891797937        0.3262905984        6.7089449450
  H        -2.1345344110       -2.4100058648        8.4935178431
  H         2.8652887172        1.9734846207        8.5498685008
  H         7.8115123743       18.7971236712        4.1874115894
  H         9.2030639991       10.3735015256       10.1847975385
  H        10.6424983184       10.5962512213       12.7047386756
  H        11.4890493043        8.9092207363       11.0049548326
  H         6.8304339527       12.8698341385        7.8011524628
  H         3.1635729597       15.1508768602       12.1429741663
  H         2.4783374673       11.0327145203       11.3995776098
     165
 i =     8900, time =     4450.000, E =     -5831.4845729210
  H         3.3039606927       -0.9151013795        7.9162323415
  O         2.7992578772        0.0228883268        7.8465399557
  H         5.0132917022        5.3875067894        9.6367842465
  H         4.3119736942        3.8557576644        9.1618206421
  O         5.1310111710        4.3760323539        9.6208371648
  H         8.7820338202       12.6857808477        5.6795522443
  O         9.3557089634       12.2472225784        4.9219940212
  H        10.3364517207        7.8463086363       12.8489941836
  O        11.3016704176        7.4529735983       12.9629190958
  H         4.8700353899       17.5306246687        6.2680889523
  H         3.8684226515       17.1145334885        4.8687391275
  O         4.1200853531       16.8337405679        5.8641637619
  H        10.8762808939       -6.5478119017       15.9697485835
  H        11.3350245588       -5.1550217636       15.2377364942
  O        11.6900579333       -6.0740552629       15.5330380532
  O        -1.1890996583       -0.6624835242        7.7074362684
  H         6.9170270181        1.2360669657       10.2080578962
  H         8.2432044297        2.2491653973        9.9669303658
  O         7.8107833796        1.3652435137        9.6147396257
  H         8.2919355745       12.1330212029        8.5800879969
  O         7.6989113456       12.5569180111        7.8352532686
  H         4.5544101832       10.8004189251       13.1460016046
  H         6.4410519746        9.2524017120       13.8211903766
  O         5.4958863188       10.4873766724       13.1154455855
  H         7.0552070952        2.3993496593        7.7957678744
  O         6.3506058350        3.0641682959        7.3454552078
  H         9.4042386935       13.7758699593        8.1130937722
  O        10.1209277640       14.5588233670        8.2449406183
  H        14.5700667342       12.4537140180       11.9313569022
  O        14.7541850073       13.0133106316       11.0549181694
  H         9.7077614224        5.4455395163       14.9775416887
  O        10.2869817692        4.8943937989       14.2540210347
  H         5.8231726655        3.1748921562       11.3768350485
  O         5.9689291642        2.1826000571       11.6277878702
  H        10.0716411240       18.5213093388        6.9851293612
  H        10.3733101453       16.9187614953        6.9861443921
  O        10.8780499590       17.8406500923        7.0135001022
  H         7.8673676586       -2.0047326951       12.2112606961
  H         6.3620296088       -1.3679704543       12.0476574035
  O         6.8549448959       -2.2569162020       12.0955496577
  H        10.2725725213        2.2006391332       11.7237773239
  O         9.5161056128        2.0043955143       12.4118281625
  H        14.0104010361       11.1236750638       14.0856823948
  H        12.9029725536       11.0422340848       12.9039313579
  O        13.9270079229       10.8838372193       13.0430775477
  H         8.3945256947       11.4060067044       10.8343764383
  O         8.9364675512       11.5101127572        9.9701141038
  H         0.6364570874        1.6147616951        9.2893091431
  H         1.2117525601        0.1140702977        9.0461776699
  O         0.5794872273        0.6520908083        9.6957828455
  H        10.8617578790       12.2152872447       12.9030810020
  O        11.0930553317       11.3041633211       13.3176968114
  H         7.8085156812        8.8703559199       19.1788197562
  O         8.4857338894        9.1426950519       18.4356741082
  H        11.7508575349        2.8515591940        9.8791768044
  H        10.8217450389        1.4583032082        9.3786944516
  O        11.5180576596        1.8696176849       10.1271420617
  H         9.6706521388       14.8299719740       12.1234234523
  O         9.4555330628       13.8591197740       11.8219413795
  H         2.1268148299       15.8116865131       11.4069105071
  H         6.0604017970       11.3734647597       12.8184603348
  O         2.1695956625       15.0164472796       12.1157251156
  H        -2.1443391991        2.7578937895        7.2068564494
  O        -1.1262624920        2.5850125089        7.1372623423
  H         2.4240656648       12.7600526854       11.3019257652
  O         2.8301879386       11.8256667610       11.2067809041
  H        11.4009627018        5.5376479728        4.2745163833
  O        10.3946859604        5.4908654499        4.0880707015
  H        -1.7883068435       -2.3648437615       10.0002847291
  O        -2.5385596285       -2.6836185346        9.3178416899
  H         2.0787645808        3.5541023653        8.2365542239
  O         2.6433529451        2.9444986848        8.8109400642
  H         4.1854305237       -2.3713082869        9.5331077579
  O         4.4816948646       -2.4773418672        8.5158494342
  H        -1.5889414637       17.0231409152       13.5896186317
  O        -1.5175445149       17.3864926961       12.6405893836
  H         7.1862408166       19.0427548903        5.8420712260
  O         7.8876569603       19.2410418198        5.0872319614
  H        12.0342866150       10.3656557973       10.4133390450
  O        11.2304650856        9.7648096386       10.7435351319
  H         9.1049284738        7.1639430419       17.5688090226
  O         9.7133589106        6.9245805331       16.7725105922
  H         1.1688209915       10.9766489625        8.7860315921
  H         1.6498116611        9.3864204657        6.7480085902
  C         0.4026172367       10.1093582179        8.5545322833
  C         1.2499801019        9.0535783196        7.8168477663
  O        -0.1831520376        9.4534141597        9.8762317117
  O         2.5906143945        8.9273627587        8.6983706983
  C         0.9267859696        9.1205044075       10.7397088054
  C         2.2473722733        8.8043602376       10.1080590830
  C         0.8119108217        8.6052061086       12.1505959984
  C         3.2696827013        8.2931421211       11.1222009637
  S         2.5010359615        8.0126146979       12.8232866584
  H        -0.5133344581       10.6080534947        7.9859387461
  H         0.7404634106        8.0003373930        7.7841828352
  H         8.5306552531       10.3710458111        6.4472709544
  H         9.8216854400        9.5787029687        4.2388568087
  H         7.9218092838        6.3862005370       13.6507472836
  H        16.0522799422        4.6473234146       11.0734769353
  H        13.8285745162        6.5944133849       10.8480812801
  H         5.5875310092        5.4887166067       14.7478710308
  C         8.0960687553        9.4870765926        5.7768202262
  C         9.2862481489        8.7648194701        4.8772404511
  C         4.5992591749        7.8619243432       10.6743046609
  C        12.2073825374        6.3420955071        7.6394408749
  S         5.4573538328        8.2598197652        9.1291510779
  S        13.3318558513        6.9381541669        6.1517031234
  C         5.4776260448        7.0082892002       11.6177743423
  C        13.0684048741        5.6396500969        8.5761583993
  O         7.5084080385        8.5009215811        6.9351455917
  O         5.0470539698        6.7269297520       12.9929785948
  O        12.6539518237        5.1607114870        9.8842948292
  C        14.7431798822        5.8400329058        6.6961892699
  C         6.9882573361        7.2518879899        9.6323091962
  C        13.8025615737        5.4459229261       10.8749105565
  C         5.8325563706        5.4972779305       13.6033680194
  C        14.5391672543        5.5527968824        8.0939660267
  C         6.7032983689        6.6327885414       11.0034341895
  C        15.1466089944        4.5723649144       10.3449231818
  C         7.3969425007        5.5073184705       13.2301778490
  O        10.3617727957        8.1044208503        5.7374958302
  C         8.5708404804        7.8744206913        7.5511767966
  O         7.7322118311        5.8627479320       11.6385456924
  O        15.6522727216        5.1149035551        8.9309684225
  C         9.9054555712        7.6019867538        6.9706241458
  C         8.3059504494        7.2756525154        8.9323472848
  C        10.7303560256        6.7743653377        7.8709297058
  S         9.8476034532        6.3180796693        9.5300630353
  H         7.1841399912        9.7182569764        5.0918902724
  H         8.8093505200        7.9144429717        4.2271152266
  H        14.8806628761        3.4920988178       10.1657824017
  H         7.8931844153        4.4470089431       13.3763051611
  H        13.3817434885        5.1222950727       11.8992305531
  H         5.2651496420        4.5778286321       13.0936142199
  H        15.6711014657        5.8734004172        5.9844691632
  H        -0.1998880137        8.4851981601       12.7273586271
  O         7.2572621151        8.4926239457       14.1277400805
  O         8.2070346593        8.6385020148       13.0483854501
  H         9.4643375199       13.9799080036       10.7677464662
  H        10.8195107776        5.7361515604       13.9183533511
  H        14.8525083771       14.0604824613       11.1993525565
  H        11.6404798750        7.9855804009       13.7511195072
  H        11.0796736708       14.1412645706        8.3557715152
  H         9.8669002222       12.9974832886        4.4741171154
  H        -1.9729985569       16.7240434935       11.9787174469
  H        10.6427540412        6.8510286500       17.2092006239
  H         6.9640097950        2.1521289540       11.9636767730
  H         9.8283477552        2.5227259314       13.2290620960
  H         7.8272790706        9.4945877925       17.7051315828
  H         9.8966750504        4.7580208878        4.6306867834
  H         4.2766408945       -3.4910876026        8.2810062319
  H        -0.8184645457        3.1418713148        6.3060401974
  H        -1.1171751220        0.1341047871        7.0026813672
  H        -0.8367574950       -0.2579219105        8.5720670467
  H         6.1504016198        3.7814748824        8.1054907538
  H         3.1898713275        0.5848583753        7.0513297200
  H        -2.1434488337       -2.2904926618        8.4244209275
  H         2.8343726330        2.1590649230        8.1760962709
  H         7.5914691921       18.4547062275        4.3919109254
  H         9.8374588582       11.0751926059       10.0380332797
  H        10.9455968077       10.6013531701       12.5367724871
  H        11.7220007660        8.8905855435       11.0848053155
  H         6.7969318859       12.7206422058        8.3890419875
  H         2.9573564263       15.1296840892       12.7447990063
  H         2.0755573983       11.2048463601       11.2341962619
     165
 i =     8950, time =     4475.000, E =     -5831.4954025444
  H         3.1927420790       -0.9446476910        8.0406691906
  O         2.8760191675        0.0089334345        7.9904876895
  H         5.0361771352        5.2774035994        9.3212897593
  H         4.0862231699        3.8365190898        9.5052055655
  O         5.0804827468        4.2802542404        9.6288056149
  H         8.9973485964       12.5747322174        5.8891821242
  O         9.2649505437       12.3078607283        4.9097348964
  H        10.3650867093        7.8053583722       12.8207513463
  O        11.3944078199        7.5307869107       12.7529546667
  H         4.9975070731       17.2480670228        6.5645220237
  H         4.0907764700       17.5020928040        5.1724078888
  O         4.1123056533       16.9041948592        6.0141634861
  H        10.9114068170       -6.6591530536       15.9566627471
  H        11.6065415512       -5.2867106644       15.1806839214
  O        11.7447057016       -6.2915889058       15.4310948375
  O        -1.2265470555       -0.6833306617        7.6051339886
  H         6.8605343561        1.0954761319        9.7120579790
  H         8.1067393189        1.8260727024       10.4324312944
  O         7.8268318507        1.2937740775        9.5733812815
  H         7.6759552290       11.8871018964        8.6434256708
  O         7.5424793595       12.5075885152        7.8035101092
  H         4.5029798570       10.4021652804       12.8788393435
  H         6.5551008243        9.3621285591       13.8862566611
  O         5.5465010401       10.4405308110       13.1575103912
  H         6.9342305531        2.1171627591        7.7015516777
  O         6.3622023601        2.9465305991        7.4889085905
  H         9.3826624404       13.9357943165        8.2561230647
  O        10.3285661905       14.4029668974        8.2722370306
  H        14.4318578712       12.1217450178       11.8649164601
  O        14.7592299803       12.8149088481       11.0893123498
  H        10.1000635166        5.0487133312       15.2425183146
  O        10.3141235725        4.8943707683       14.2585356628
  H         5.7009658672        3.0199959386       10.9065500005
  O         5.7883899110        2.1603479013       11.4839277300
  H        10.3236580376       18.5343351972        7.5391371756
  H        10.3539858591       16.9282989400        7.3780768579
  O        10.8851625996       17.7822156518        7.1051979326
  H         7.8525723824       -1.8293589818       12.2565786400
  H         6.0726844033       -1.5358339878       12.1206187415
  O         6.8793858478       -2.2296682504       12.0421660049
  H        10.0569813476        1.9937923003       11.4483954303
  O         9.5216392739        2.0435225971       12.3731875765
  H        14.3998984448       11.1693390979       13.8515289628
  H        12.9367206879       11.0316705750       13.1683321918
  O        13.9614166242       10.8710452667       12.9553664618
  H         8.6611127984       10.8860504993       10.5410625726
  O         9.1118139010       11.6473142347       10.0079869971
  H         0.3128015417        1.6869638638        9.5974008555
  H         1.3236830602        0.5143131270        9.0852572343
  O         0.4615237378        0.6719919847        9.6337711026
  H        10.7149990447       11.9440359001       13.8296533726
  O        11.2299230870       11.0854975367       13.4852922415
  H         7.4841315167        9.3431043461       18.8841649010
  O         8.3759368720        9.2285702996       18.3528851980
  H        11.4316766151        2.7261934623        9.3035404826
  H        11.6129360679        1.0523106180        9.8174833170
  O        11.4108126548        2.0298764122       10.1480211741
  H         9.3965142928       14.9744524164       12.0983271052
  O         9.6378691186       13.9878863277       11.8741228980
  H         1.9648156727       15.6426591435       11.4909210279
  H         5.9355458331       11.3291700686       12.7733680968
  O         2.2649288567       15.0333602479       12.2776496184
  H        -2.1356053318        2.8299474915        7.0142199165
  O        -1.1401214186        2.4859998154        6.9067696538
  H         2.7633374473       12.7365281114       11.6275394472
  O         2.8284451740       11.7578986647       11.2718237813
  H        11.1524531907        5.9509718521        4.5519691534
  O        10.3650983771        5.4715345929        4.0739485108
  H        -1.8532649250       -2.2950659647        9.9585588800
  O        -2.5245170540       -2.7556013405        9.2621117449
  H         1.9940235968        3.6392616577        8.0646209740
  O         2.5645380524        2.9985065414        8.6795823644
  H         4.0354915123       -2.5609919929        9.4477561242
  O         4.3790278145       -2.4221647442        8.4445220801
  H        -1.3348513643       17.1363606905       13.4480430153
  O        -1.5887012460       17.3593777677       12.4732863479
  H         7.3502221637       19.1105383879        6.0959426723
  O         7.7145211889       19.2377377583        5.0910126983
  H        12.2165892859       10.0413360323       10.2798838383
  O        11.4105259168        9.7741003698       10.8914891248
  H         9.2830239227        7.6799255522       17.4505777431
  O         9.8348180494        6.8993206343       16.9011956172
  H         0.6069459829       11.2218687263        8.7433697246
  H         1.5348603107        9.1730960675        6.8170235421
  C         0.1881042946       10.1354051277        8.6320480234
  C         1.1565969585        9.0443520953        7.9366314341
  O        -0.2365678417        9.5791391560       10.0111722863
  O         2.4865826557        8.8258330566        8.7338740589
  C         0.8664438051        8.9725355580       10.7361043634
  C         2.2318391532        8.7580629125       10.1214303007
  C         0.8540811492        8.7383978141       12.1669308529
  C         3.2486476047        8.2159892021       11.0541034294
  S         2.3901833321        8.0585207531       12.7911124258
  H        -0.8548506989       10.2239969626        8.0820810706
  H         0.6277929799        7.9924910993        7.9985810670
  H         8.6360695454       10.4868611809        6.3273598254
  H         9.7465679785        9.5237883479        4.1964918344
  H         8.0107532216        6.3901084876       13.6715770541
  H        15.9749148842        4.9537532692       11.1452084395
  H        13.8476474646        6.5276992405       10.8462696534
  H         5.7714041139        5.7848236370       14.6591264742
  C         8.1489799664        9.5365520985        5.7434465436
  C         9.1890330871        8.7380831524        4.8629515809
  C         4.6245638382        7.8947569039       10.8264830953
  C        12.2952959835        6.4399177318        7.6796888983
  S         5.4812123375        8.2461351361        9.0689896019
  S        13.2606245676        6.9560093289        6.1041494495
  C         5.5718798190        7.0815839750       11.6411355009
  C        13.1475617580        5.6292316993        8.5231168264
  O         7.5193421188        8.6602135231        6.8635085412
  O         5.1008694747        6.8317732946       12.9705475701
  O        12.6833827308        5.0987035888        9.7713001786
  C        14.7571177924        5.9950273666        6.7735432519
  C         7.0567627048        7.3000588341        9.7070871990
  C        13.8637759801        5.3783179077       10.8490229242
  C         5.8403787904        5.6286901589       13.5037248918
  C        14.5452922527        5.4245433386        8.0562765234
  C         6.8255777315        6.6718147078       11.0433954509
  C        15.1360724439        4.5946407264       10.4047753771
  C         7.4037936165        5.5947882748       13.1731226442
  O        10.3824780555        8.0061452418        5.7635285017
  C         8.5518974844        8.0020923676        7.6113938506
  O         7.7622707511        5.8044683406       11.6799638836
  O        15.6465063674        5.1054241019        9.0132417617
  C         9.9531237021        7.6852455232        7.0406847443
  C         8.2853980665        7.3039579379        8.9012321615
  C        10.8284042270        6.9344214376        7.9880958786
  S         9.8180016746        6.3551983291        9.4909460959
  H         7.2758418162        9.8797599191        5.0217026741
  H         8.7548583540        7.8210564120        4.2706914996
  H        15.0182455468        3.4792033898       10.5061326457
  H         7.8098202737        4.4881003052       13.3440893906
  H        13.5596045171        4.9295783407       11.8600449464
  H         5.2129087462        4.6724160304       13.2386655493
  H        15.7528580101        6.0939596125        6.1668176916
  H         0.0285420199        9.1188011389       12.8748320786
  O         7.2987760326        8.6032903787       14.2081086509
  O         8.2068683240        8.4798545573       13.1290915823
  H         9.2843306179       13.8175207554       10.9111377150
  H        10.4728025236        5.9186772699       14.0414447515
  H        15.1175388318       13.7176631468       11.4246623487
  H        11.7194863990        7.8770386195       13.6757940969
  H        11.0187870036       13.7268669093        7.9543600438
  H         9.7815825351       13.1726679942        4.5773506692
  H        -2.3955169834       16.7931057915       12.2237574936
  H        10.2848064268        6.3343070337       17.6739974978
  H         6.3462667242        2.5196317105       12.2969108411
  H         9.8910585220        2.9416295104       12.7965210374
  H         8.0821985076        9.6625342215       17.4350111522
  H         9.8996227843        4.8071122481        4.7093119199
  H         4.3577663498       -3.3865163527        8.0249259424
  H        -0.7023250824        3.1230047861        6.2224891338
  H        -1.4768859173       -0.1382467369        6.7620035544
  H        -0.6691272920       -0.1012711673        8.2961088829
  H         5.9378139554        3.3377252167        8.4191620953
  H         2.5787310552        0.1366639660        7.0327443311
  H        -2.1672123497       -2.3437835841        8.3771858709
  H         3.0741786669        2.4680458103        7.9305192690
  H         7.6019808839       18.3115842562        4.7535438320
  H        10.0939547729       11.2366016848        9.8043941840
  H        10.8380755518       10.8245601265       12.5660666292
  H        11.6515115907        8.8271075878       11.2319616646
  H         6.5794986166       12.8039907537        7.8856943100
  H         2.5778459556       15.6199895779       13.0807021774
  H         1.7982639401       11.5167033647       11.0385692026
     165
 i =     9000, time =     4500.000, E =     -5831.4796357240
  H         3.3607458902       -0.8887413628        8.1967091863
  O         2.8793829915        0.0161152501        8.1326874567
  H         5.3454052238        5.1095821528        9.4217528735
  H         3.9521183861        3.9796719675        9.1309447543
  O         4.8818263455        4.1986322441        9.6342310056
  H         8.5951686504       12.8056631182        5.7166017584
  O         9.1884585230       12.3979265503        4.9427447183
  H        10.4251746973        7.5766421291       12.5366410142
  O        11.4392317380        7.5707155632       12.6025815749
  H         4.9325734773       16.8279286278        6.6707852017
  H         4.2760535510       17.8577075065        5.6403684376
  O         4.0562527270       17.0012806533        6.1600667391
  H        11.4085421883       -7.1786701696       15.9610371438
  H        11.0755972282       -5.8479072848       15.0282260300
  O        11.8636350048       -6.5020958774       15.2817574305
  O        -1.2836281783       -0.7062000864        7.4458250419
  H         6.9962774118        0.6794332508        9.8167382570
  H         8.2617612383        1.6147051558       10.3035366785
  O         7.8813967548        1.1505243302        9.4923410119
  H         7.6038416125       12.4417771464        8.6929974002
  O         7.3957031394       12.4752795854        7.6579806389
  H         5.0369639253        9.9367699644       12.4214998782
  H         6.4613131858        9.2666716344       13.8092303375
  O         5.5542891594       10.4097736526       13.2026556654
  H         7.1666602304        2.4771678652        8.2784329053
  O         6.4341474590        2.7802530778        7.5948341809
  H         9.4815197479       14.3422405644        8.3878893373
  O        10.4774872022       14.3681492948        8.2707390880
  H        14.4526913311       11.9602908490       11.8062532492
  O        14.8480186366       12.6284002241       11.0464996838
  H        10.7412258966        5.1773831655       15.1934104927
  O        10.3377046103        4.8419234934       14.2746963929
  H         5.4373194192        3.0776814601       10.9302790416
  O         5.5677033011        2.1590354287       11.4413631420
  H        10.0867542064       18.3505009929        7.5779817019
  H        10.4283815633       16.7838068026        7.4238007478
  O        10.8552387570       17.7250719214        7.2734276187
  H         7.8982974029       -1.9993151631       11.8338975239
  H         6.2551187451       -1.3795896327       11.9887181670
  O         6.8542647711       -2.1809736848       12.0007907690
  H        10.0947530266        2.5219504817       11.3958489445
  O         9.5129313836        2.1620029414       12.2595842695
  H        14.6545200715       11.0267116348       13.7599604773
  H        13.1042761350       11.1265608075       13.5425244261
  O        13.9933267508       10.9401262636       12.9997489348
  H         9.1839958108       10.6597352244       10.3810356293
  O         9.3069015191       11.7005757334       10.0894912442
  H        -0.0332015018        1.5620874869        9.3990035983
  H         1.3315871690        0.6719426403        9.1496608591
  O         0.4174258952        0.6540751919        9.5841526752
  H        10.8515931979       11.8617769802       13.6936502013
  O        11.2409755916       10.9138799102       13.6877729434
  H         7.3718841513        9.4434691154       18.6907445526
  O         8.2601260524        9.3110471697       18.1834293472
  H        11.6043815687        2.4885851982        9.2627140355
  H        11.3611786015        1.0807066956       10.0952750874
  O        11.3526930439        2.0908141466       10.1668109077
  H         9.7620145020       15.1363584495       12.1130132148
  O         9.7272030113       14.0793050325       11.9954440340
  H         1.6832262806       15.0566047467       11.6333619815
  H         6.1557022289       11.1304169540       12.7722889534
  O         2.3270694830       15.0096779827       12.4105741691
  H        -2.1641640945        2.4617530877        6.5647392763
  O        -1.1310691526        2.3545947229        6.6952581767
  H         3.1972021181       12.4081497436       12.1314724675
  O         2.8404124217       11.7867072153       11.3287356759
  H        10.7481160805        6.0116807566        4.8052450930
  O        10.3353372543        5.4353323283        4.0531233616
  H        -2.1034799115       -2.7561258958       10.1386380124
  O        -2.5102340830       -2.9136742179        9.1878877370
  H         1.8612226527        3.7857272624        8.3321702165
  O         2.5879683655        3.0422738988        8.5614475083
  H         3.9268446474       -2.9844654612        9.2612804741
  O         4.2675637134       -2.4575429123        8.4531308619
  H        -1.5199327614       17.0278746311       13.2924984406
  O        -1.6060607348       17.3674042544       12.3029876157
  H         7.2971727424       18.9332258414        6.1168382857
  O         7.5549016786       19.2315155629        5.1525058121
  H        12.4450101580        9.8769417613       10.4211069843
  O        11.5883392725        9.8215708228       10.9891918910
  H         9.1663968646        7.5560684195       17.4701495855
  O         9.9251403926        6.8919482706       17.0721777381
  H         0.3562469596       11.1779041013        8.7616140353
  H         1.2804108430        9.4965022297        6.9365505837
  C         0.0039987563       10.0862242770        8.6981255858
  C         1.0112728210        9.0342677924        8.0162611126
  O        -0.3692138355        9.7036985809       10.1412212553
  O         2.4081967962        8.8763675957        8.6982592500
  C         0.7632255123        9.0198821223       10.7481787370
  C         2.1364676508        8.5716802251       10.0988610022
  C         0.7777334593        8.8083167197       12.1678879054
  C         3.1849060348        8.1883389002       11.0319345595
  S         2.3837153573        8.0864984482       12.7656044546
  H        -0.9912096892       10.0727514749        8.1016476413
  H         0.6445048500        7.9581858267        7.7800995056
  H         8.9318401481       10.5044830268        6.2725858496
  H         9.7517694584        9.1329269282        3.9558988875
  H         8.1875711054        6.2090939319       13.7797972789
  H        16.1321104555        4.9493470088       11.0546669870
  H        13.8705361958        6.4780435045       11.0731702317
  H         5.6350792547        5.5820913117       14.6491959050
  C         8.2932696700        9.6227557881        5.7278988365
  C         9.2078918859        8.6033120506        4.8553141839
  C         4.6014760718        7.9234112064       10.7305733100
  C        12.2721801368        6.5471919855        7.7474964986
  S         5.5286079115        8.1847198535        9.1179009982
  S        13.1816169630        6.8948489595        6.0923282524
  C         5.5960549793        7.2799631403       11.6545265994
  C        13.1168012512        5.6607734230        8.5117174443
  O         7.5950027053        8.7267001154        6.8558408185
  O         5.1939169434        6.9569098027       13.0220137422
  O        12.6914287683        5.0710336172        9.8099799478
  C        14.7925408165        6.2345585446        6.7985836719
  C         7.1134097186        7.3375810169        9.7014836193
  C        13.7481895512        5.3112596937       10.9322643773
  C         5.8969994963        5.5345706276       13.5192437963
  C        14.5451692915        5.6391030088        8.0725922749
  C         6.9165347474        6.8596382481       11.0918789924
  C        15.1640092261        4.6401829224       10.4591456475
  C         7.4967461534        5.5166055176       13.2336955590
  O        10.3541137562        8.1650660944        5.7628714353
  C         8.5379787458        7.9173045692        7.5799177296
  O         7.7254316681        5.7295096069       11.6409918707
  O        15.5832763421        5.0210728588        8.9057604668
  C         9.9987629676        7.8092520544        7.0744507019
  C         8.3298279930        7.2934887142        8.8810153142
  C        10.8524138949        7.0037625340        7.9683666681
  S         9.8770919033        6.3878371166        9.4605968547
  H         7.3787513695       10.1268112145        5.1684611636
  H         8.6192682214        7.6529349514        4.4731781294
  H        15.0650982425        3.5098287720       10.4476675885
  H         7.8823140609        4.3680513003       13.2259960917
  H        13.4009493785        4.7438883917       11.8663333714
  H         5.2972715551        4.6768500158       13.0426913550
  H        15.8035280875        6.3313720873        6.2127401861
  H        -0.0838099237        8.7872610961       12.9005137086
  O         7.3424917984        8.7966001621       14.3086918088
  O         8.2188117113        8.4428293091       13.1608810840
  H        10.2997670485       13.8932306856       11.1528790816
  H        10.9831284434        5.4340730275       13.6994369069
  H        14.9814310519       13.5696800435       11.4758313733
  H        11.6337891148        7.8772241439       13.5905793352
  H        10.9078793355       13.4296891167        8.5641491214
  H         9.6885798385       13.2611176189        4.6727243846
  H        -2.6518281787       17.3580816881       12.0708969379
  H        10.1600618023        6.2265139183       17.8274184510
  H         6.1209045060        2.3601906923       12.2744902326
  H         9.7169508485        2.8565253975       13.0442827817
  H         8.2805216371       10.1266060414       17.5716884061
  H         9.3414889651        5.2752882776        4.3632308659
  H         4.1797191926       -3.0634505627        7.6580590503
  H        -0.7781109257        3.2001799624        6.2102948606
  H        -1.4896128910        0.0584853171        6.8100012294
  H        -0.6774686755       -0.3996695703        8.2770860413
  H         5.7567956097        3.4372050630        8.1311063551
  H         2.7020178318        0.0176954349        7.0795435620
  H        -1.9039891531       -2.2891483342        8.5769206103
  H         2.8456731058        2.6899674821        7.5807848070
  H         7.8649931657       18.3446965862        4.6281375431
  H        10.2645572972       11.6315156062        9.6847869839
  H        11.3699780258       10.7150601724       12.6656756966
  H        11.7896882166        8.9751940484       11.5513072752
  H         6.4332318182       12.9296455982        7.6914112606
  H         2.3034614508       15.9681736459       12.8370352273
  H         1.8627439244       12.2690397024       11.0641823481
     165
 i =     9050, time =     4525.000, E =     -5831.4583847180
  H         3.1931632796       -0.9446268517        8.3390311526
  O         2.8593082800        0.0919237298        8.2603480341
  H         4.5175971219        5.2153603060        9.6854414161
  H         3.8362693999        3.7955580600        9.2895490460
  O         4.7009333020        4.2140690584        9.5858522274
  H         8.5544145280       12.9257240366        5.7897762475
  O         9.0711021889       12.5243114509        4.9838958289
  H        10.4284979792        7.4059001428       12.5241653498
  O        11.4648975840        7.4562686735       12.4905482918
  H         4.7287484881       16.8635451724        6.8968154193
  H         4.5024079042       17.7109215335        5.6125358276
  O         3.9552987341       17.1133693340        6.2954504780
  H        11.8211309185       -7.2851312744       15.9953990406
  H        11.4443459654       -5.8516761944       15.3489361283
  O        11.9211572125       -6.7411072640       15.1203317279
  O        -1.2848066172       -0.7767015287        7.3563613234
  H         7.0216425228        0.8128232014        9.9617328843
  H         8.5488648685        1.5140870840       10.1444976728
  O         7.9607936240        0.9557494937        9.4434705669
  H         8.0288641039       12.2668852822        8.1623116175
  O         7.2615693500       12.5170399413        7.4968665528
  H         5.4174290801        9.9986585507       12.2562717804
  H         6.8953038451        9.7873380855       14.0382136076
  O         5.5302292281       10.4364735578       13.1423950362
  H         7.1289184698        1.9173935081        8.2120195963
  O         6.5689837414        2.6676020995        7.6841022783
  H         9.5812600500       14.4791349097        8.7674754497
  O        10.5700837692       14.4574398958        8.3306951010
  H        14.5542630936       12.0836822865       11.8297457737
  O        15.0040971836       12.5338724797       10.9411305207
  H        10.6610815107        5.4305379342       15.0191275920
  O        10.4404681122        4.7651585498       14.2287965405
  H         5.1257949025        2.9288707741       10.9099797105
  O         5.3706141309        2.0694344551       11.4670523534
  H        10.0937613657       18.2370384679        6.9882442005
  H        10.5041426401       16.6387227259        7.2012678248
  O        10.7857641967       17.6092521301        7.4761713459
  H         7.8101287418       -2.1897482861       11.6181324767
  H         6.5250812216       -1.1919829735       12.1405651249
  O         6.8465542729       -2.1668609921       11.9126978187
  H        10.1800047268        3.0179860513       11.7779951817
  O         9.4717731908        2.3463324897       12.1754652780
  H        14.7680456721       10.9728790832       14.0131900391
  H        13.1389899687       11.1191275391       13.7686808597
  O        14.0281202707       11.0198802442       13.2275349711
  H         9.6757098282       10.8578079268       10.6203218683
  O         9.5214461088       11.7189555838       10.1249644490
  H        -0.1071156617        1.4181353658        9.2184822264
  H         1.2254170395        0.4599755648        8.9793492691
  O         0.3944769659        0.5813043731        9.5625454974
  H        10.6021971750       11.6373367078       13.6394204846
  O        11.2323960117       10.8404827309       13.8067716207
  H         7.1904976318        9.3697222582       18.3169874688
  O         8.1720949423        9.3809028794       17.9957772880
  H        11.4092240092        2.8091628342        9.4699075448
  H        10.8625172240        1.3184346047        9.6377457121
  O        11.3545299487        2.0841519107       10.1551970689
  H        10.0717011736       15.1391993118       12.4039511083
  O         9.8415023933       14.1566607303       12.1394064169
  H         1.9543540902       14.9082441109       11.4923894975
  H         5.9236829280       11.3752928403       12.9432615585
  O         2.2887006872       14.9628278143       12.5015381573
  H        -2.0820745070        2.7028143537        6.6471719497
  O        -1.1652840211        2.2440860605        6.4976069330
  H         3.5413964383       12.2897060016       11.9722789496
  O         2.8740489811       11.8321901129       11.3370188062
  H        10.5045388687        5.9828942035        4.8534913915
  O        10.2455976489        5.3812449322        4.0337564912
  H        -1.7358630304       -2.8933262293        9.7436051838
  O        -2.5478134426       -3.0359344527        9.1007290007
  H         1.7214636217        3.5272700661        8.2045169503
  O         2.6177890468        3.1299382103        8.4359897799
  H         3.8142406208       -2.8615316692        9.4013919195
  O         4.1689816518       -2.5722815288        8.4917504550
  H        -2.0397279218       16.9424738286       12.9949849810
  O        -1.5960746346       17.4109883905       12.1841065622
  H         7.0810357395       18.5970707992        6.0097786935
  O         7.4176761197       19.2144922450        5.2304396494
  H        12.7417502024       10.0892341593       10.9411258952
  O        11.7260929035        9.8783776049       11.0851529091
  H         9.3401834217        7.5960521785       17.2487099363
  O        10.0046482541        6.8485869553       17.2376824482
  H         0.2998674380       11.2033824818        8.8722630997
  H         1.1068036140        9.4397537353        6.7426145587
  C        -0.0775416341       10.1545056772        8.6395948864
  C         0.8644693428        9.1391555794        7.8885121209
  O        -0.3762547550        9.6097112707       10.1582974360
  O         2.2178131493        8.9897832776        8.6700154979
  C         0.7427716910        9.0768074467       10.8821053338
  C         2.0252796471        8.7582263611       10.1316744392
  C         0.7557789722        8.5916833251       12.2279719778
  C         3.0707139832        8.1518017482       10.9750056390
  S         2.4529144447        8.0833183059       12.7713356085
  H        -1.1162027447       10.2100059691        8.1707575003
  H         0.4583455709        8.0546086678        7.7607219095
  H         9.0786257616       10.4509035438        6.2748595901
  H         9.5269555801        8.9918238831        3.8049817584
  H         8.0248772637        6.1745927959       13.7197877213
  H        16.1195704405        5.0514424039       10.9779772944
  H        14.0166092343        6.4149282598       11.1262586629
  H         5.6919858555        5.3071742001       14.5815583484
  C         8.3540584706        9.6194917894        5.7753722733
  C         9.2093874064        8.5872712836        4.8637487315
  C         4.6317935722        7.8716754201       10.7979929951
  C        12.2084534756        6.4986071609        7.6710331095
  S         5.5212864974        8.1930411976        9.1014441787
  S        13.1277921462        6.9030232374        6.0995597991
  C         5.6051552868        7.2779960349       11.8072252013
  C        13.0933792808        5.8895458189        8.6517830428
  O         7.6263411602        8.7883307659        6.8909530466
  O         5.3570529912        6.9325438534       13.1947051201
  O        12.6336874607        5.0971000655        9.8413194394
  C        14.6817651035        6.2717628021        6.8424212616
  C         7.1145935710        7.3228632458        9.7319231853
  C        13.7356146310        5.3001293440       10.9077082104
  C         5.8951582197        5.5589636299       13.4693622762
  C        14.4994997306        5.7182385103        8.1641322155
  C         6.8263105527        6.8019626221       11.1199504640
  C        15.1681225349        4.6893437693       10.3635834733
  C         7.4122484886        5.4404351583       13.1216128855
  O        10.5346551988        8.3197647356        5.7226973522
  C         8.5865495172        7.9765544889        7.5829111033
  O         7.7303752073        5.8451327756       11.6680783741
  O        15.5411868944        5.0065089301        8.9037564653
  C        10.0148597298        7.7294974085        6.9759839062
  C         8.3357644088        7.2912650062        8.8349937188
  C        10.8410683951        6.9684705331        7.9069276695
  S         9.9517451633        6.4097843018        9.4721666268
  H         7.5043123849       10.2878314975        5.3112308284
  H         8.6370743852        7.5657883041        4.7392444974
  H        15.1489913523        3.5477125064       10.3757262612
  H         7.9411017096        4.3472351611       13.2233731617
  H        13.3813867708        4.6556073982       11.7744047761
  H         5.2418037293        4.8390989510       12.8455880974
  H        15.6145475823        6.2553002958        6.1300681504
  H        -0.0361638082        8.7848889106       12.9817391636
  O         7.4918077589        8.9062643023       14.4119828193
  O         8.2287776775        8.5303620282       13.2009367597
  H        10.6542205698       13.8079197308       11.5702747728
  H        11.3010887456        4.9583756369       13.6762431646
  H        14.5500696851       13.4970971158       10.8725458785
  H        11.7270062503        7.7676711316       13.4454992796
  H        11.1053980831       13.7152159145        8.7630155112
  H         9.7724859612       13.2838549179        4.9269141526
  H        -2.2143198100       17.0345933045       11.3744868911
  H        10.1654053826        6.6543976878       18.2357576502
  H         6.2067945771        2.3685892697       12.0381706719
  H         9.4246586346        2.6210857056       13.1652886906
  H         8.3313909945       10.3723813983       17.6960757545
  H         9.2019518556        5.4901155200        4.0761658576
  H         3.6414656829       -3.2283256615        7.8406979232
  H        -0.6160677616        2.9977001044        6.0267084463
  H        -1.3874489822        0.0049228684        6.6404655405
  H        -0.5670022484       -0.5670036438        8.0665784610
  H         6.0890511188        3.3540672403        8.2983895623
  H         3.0153371284        0.0722877638        7.2431924841
  H        -2.2171315338       -2.3610743215        8.3160947807
  H         2.9867345456        2.7916583406        7.4776409572
  H         7.9813781514       18.6594459402        4.5510783826
  H        10.4955966456       11.8041298680        9.8142519931
  H        11.1651294464       10.2714521577       12.9466001077
  H        11.7913571895        8.8881181006       11.3226804312
  H         6.4768184877       12.5975609243        8.2201049882
  H         2.6540302512       15.9016467750       12.5266987885
  H         1.9830186308       12.4152780797       11.4896906275
     165
 i =     9100, time =     4550.000, E =     -5831.4640101789
  H         3.3238410100       -0.8129300861        8.1070165462
  O         2.8732878286        0.1191038057        8.3747657285
  H         4.2831517571        5.0668397486       10.2717290839
  H         3.7648929105        3.9614907481        9.0623427122
  O         4.6116421869        4.3264173267        9.5972917587
  H         8.2826053798       13.0903725349        5.7058640076
  O         8.9563174853       12.6681033236        5.0359003428
  H        10.4237734769        7.0261853548       12.3178548372
  O        11.4671566674        7.2238247791       12.3720394660
  H         4.9808971340       17.2989667302        6.7362490886
  H         4.0797718777       17.4893114247        5.4171527298
  O         3.9864969058       17.1509532667        6.3655236157
  H        11.3885371173       -7.2271102828       15.8124120125
  H        11.7605663930       -5.9584476438       14.9641439004
  O        12.0467162481       -6.9601467352       15.0648687590
  O        -1.2580797501       -0.9196692044        7.2926309876
  H         7.2962401147        0.6678224237       10.2039281829
  H         8.7845663881        1.3229659351       10.0260215838
  O         8.0491201987        0.7367274305        9.5020807545
  H         7.8258092575       11.7748876195        7.7526345865
  O         7.1949386548       12.5387491668        7.4304724114
  H         5.6214942967        9.8614733965       12.2440861628
  H         6.7414612042        9.3846427114       14.2281501457
  O         5.5490656251       10.5572114107       13.0742106532
  H         7.2796561529        1.8066777114        7.9439468371
  O         6.6388237221        2.6063290350        7.7125426120
  H         9.7445628351       14.1853045138        8.8928785782
  O        10.5551584818       14.6839202621        8.4430181661
  H        14.7910525849       12.5804594760       11.8454354757
  O        15.0675429661       12.5304128161       10.8097879387
  H        10.1399719331        5.3039793243       14.8414945119
  O        10.5692520740        4.6606657186       14.1731026247
  H         4.8436261754        2.6024627582       10.7782701888
  O         5.2408989632        1.9572999390       11.5047333229
  H        10.5627556875       17.7680870753        6.4973344543
  H        10.8864501871       16.5175738393        7.5185594095
  O        10.6748680230       17.5458177316        7.4967989353
  H         7.7912169028       -2.3986416462       11.5144709717
  H         6.9530697385       -1.2844753501       12.3790315547
  O         6.8297743307       -2.1291416113       11.7978053235
  H        10.2043897065        2.3562006947       11.7296315481
  O         9.3447636909        2.5207651725       12.2245818384
  H        14.4845595258       11.4367849574       14.3639014666
  H        13.0767858404       11.3014463505       13.7425766665
  O        14.0930109722       11.0956892985       13.4967546485
  H         9.6097328927       10.8501589053       10.6501199896
  O         9.7495749691       11.7610747238       10.1480733276
  H        -0.0348034917        1.3481699870        9.2658388429
  H         1.3227698725        0.4709218044        9.1781950263
  O         0.3625857813        0.4351490082        9.5166180083
  H        10.4359388623       11.5385415202       13.9976834359
  O        11.1820926806       10.7892858212       13.9206241969
  H         7.0676213795        9.3237455077       17.6974214154
  O         8.1061926505        9.4256496144       17.8122694864
  H        11.2409156073        2.9919321067        9.5177104482
  H        11.2389931128        1.2771433660        9.4392735960
  O        11.3830692235        2.0676929632       10.1271962740
  H         9.9941482298       15.2072940954       12.0324349069
  O         9.9797649497       14.2246727475       12.3459811539
  H         1.8351870387       15.2857319133       11.6403821049
  H         6.1066268929       11.3851607433       12.7535104160
  O         2.2583949698       14.9243199648       12.5239542500
  H        -1.9236884257        2.8245199726        6.7657781455
  O        -1.2158309334        2.1539799955        6.3600674575
  H         3.4002854901       12.3661471536       12.0790211741
  O         2.9762380511       11.8707471783       11.2848288125
  H        10.5869904384        5.9311735121        4.7193597718
  O        10.1375781057        5.3184243059        4.0033102593
  H        -1.6721998487       -2.9172217414        9.4657900600
  O        -2.6010363697       -2.9730635884        8.9577887607
  H         1.9616137910        4.0829478628        8.2452219609
  O         2.4654431866        3.1515503014        8.3078935975
  H         3.7563362975       -2.7947980380        9.6398545137
  O         4.0057116920       -2.7171812835        8.6100587911
  H        -2.2172438627       16.8642924722       12.7050364157
  O        -1.6189316233       17.4237475258       12.0668676280
  H         7.3984966316       18.8956638446        6.3076516627
  O         7.2791626225       19.1686015273        5.2954321491
  H        12.8485926017        9.9980971837       11.3200296327
  O        11.8265019144        9.8898207299       11.2085279903
  H         9.5074518756        7.6402974105       17.0886468040
  O        10.1021334139        6.8358492616       17.3689328272
  H         0.3341326005       11.2326103297        8.9956163111
  H         1.1039958629        9.6196806176        6.8437286780
  C        -0.1514017493       10.2005222046        8.7825657351
  C         0.7939989450        9.2650148018        7.9546458173
  O        -0.4410609126        9.4908789003       10.0786741329
  O         2.1995360942        9.1159916182        8.7234925765
  C         0.7959077825        8.9543474211       10.8306816260
  C         2.1083248772        8.8733792642       10.1258404218
  C         0.7870696208        8.5691341085       12.1865108539
  C         3.1310540415        8.3241383680       11.0133244360
  S         2.4902175516        8.0156383512       12.7572576537
  H        -1.1481250054       10.3386887486        8.2574512851
  H         0.3873244347        8.1721508504        7.7952633390
  H         8.8081485686       10.6501789556        6.1563459764
  H         9.7029797363        9.3384991425        4.0039559447
  H         7.9648905471        6.0563723988       13.8611304133
  H        16.0625335585        5.0568117988       11.0430832682
  H        14.1451414788        6.5041892909       11.1584799563
  H         5.6200748110        5.1179011941       14.5381159511
  C         8.3153045008        9.6441239413        5.7680496161
  C         9.2730507944        8.7362253332        4.9244562915
  C         4.6539147869        7.8646345907       10.8076486013
  C        12.1861941220        6.5015955902        7.6997116716
  S         5.4473246212        8.2166495376        9.1584827991
  S        13.1240371340        6.9538455703        6.0864211387
  C         5.5628252315        7.1707227411       11.7274873166
  C        13.0645614662        5.7867478276        8.6291707470
  O         7.6613587700        8.8509438384        6.9770412222
  O         5.3503814249        7.0206878198       13.1752973822
  O        12.6012534431        5.2976986173        9.8745621642
  C        14.6663652766        6.0930044486        6.7727145625
  C         7.0223178271        7.3160946675        9.6548221864
  C        13.8465422759        5.3626708225       10.9408430303
  C         5.8266712965        5.4407272179       13.4297343434
  C        14.4546464377        5.6830582173        8.1405977754
  C         6.8209581528        6.7754985750       11.0609647034
  C        15.1298376548        4.6335701314       10.4230956049
  C         7.4087640509        5.3943321813       13.1165438572
  O        10.4666172150        8.2389321104        5.7843944690
  C         8.6075765861        7.9777718759        7.5905547685
  O         7.8510856342        5.9539748167       11.6579912496
  O        15.5299447629        5.1264035347        8.9195511047
  C         9.9598529000        7.7655795172        7.0437184054
  C         8.3654060920        7.3226285139        8.8870368556
  C        10.7543828547        6.8263526943        7.8587320910
  S         9.9000284697        6.4546654205        9.4641045029
  H         7.4491149484       10.1187462828        5.1410730058
  H         8.6724877529        7.8233932609        4.4947575112
  H        15.1469069277        3.4787550517       10.4009346717
  H         7.9534708264        4.3158013366       13.1714527109
  H        13.4328429142        4.7005592668       11.7621018773
  H         5.1823289994        4.7896338637       12.7228571725
  H        15.6743106851        6.1147486409        6.1728243358
  H        -0.0493847117        8.5876210360       12.8986650420
  O         7.6953063208        9.0266455920       14.4616801558
  O         8.2735852299        8.6711637806       13.2512751994
  H        10.4598493455       13.6845185000       11.6161176974
  H        11.3471325506        5.2582303523       13.7844137978
  H        15.3134873259       13.5179899911       10.6294348675
  H        11.6736959542        7.4738758858       13.3758261267
  H        11.4451822736       14.1241027634        8.5811315449
  H         9.7763684625       13.2681389474        5.3205050864
  H        -1.3829292810       16.6744212623       11.4416089771
  H        10.1902043535        7.0003387877       18.3816967561
  H         6.1454940489        2.3752400983       11.7646158983
  H         9.6491386585        3.1652325196       12.9940390116
  H         8.2886730498       10.4399270195       17.7564045115
  H         9.1717923527        5.3902016754        4.4035642858
  H         3.5879387362       -3.6032854581        8.3039196270
  H        -0.8214989914        2.7505206385        5.6223080041
  H        -1.4152827815       -0.2084762608        6.5912269217
  H        -0.7953051390       -0.4676722584        8.0729959359
  H         6.4163516468        3.1784774997        8.5096302628
  H         3.0076920535        0.5745206195        7.4547910702
  H        -2.2656263013       -2.9019227311        7.9893109487
  H         2.8411062862        2.9520426225        7.3076072048
  H         7.8306901059       18.5733685660        4.7143692636
  H        10.6833003430       11.5370536374        9.7335063248
  H        11.3081756237       10.6035287573       12.9050562383
  H        11.6720774298        8.9161987615       11.4553223942
  H         6.3224419803       12.2214342256        7.8179732735
  H         3.3082864455       15.2133268583       12.3895770779
  H         2.0410449640       12.1857128587       11.3452253717
     165
 i =     9150, time =     4575.000, E =     -5831.4307024877
  H         3.1383194754       -0.7964853283        8.1031094534
  O         2.9258751763        0.1150429328        8.4967879892
  H         4.3633536171        5.1561869968       10.3468090849
  H         3.6736186569        4.1225354537        9.3300021736
  O         4.6282923804        4.4098727542        9.6797544383
  H         8.0718868365       12.8547023316        5.7651578985
  O         8.8867741380       12.8374618095        5.0752522128
  H        10.5186869251        6.9612570761       11.9614975791
  O        11.4641788418        6.9556922645       12.3033456329
  H         5.1611292690       17.4606429855        6.4837561799
  H         4.0977662345       17.1736530584        5.2561572542
  O         4.1290541619       17.1434993584        6.3212063404
  H        11.5868215337       -7.3755140794       15.8710801855
  H        11.7841511706       -6.1624697489       14.9500188937
  O        12.1401036776       -7.1389326717       14.9999574825
  O        -1.2682260212       -1.0475998814        7.2280335376
  H         7.3490837126        0.4304186354       10.2629720104
  H         8.4858665484        1.4268272253        9.8826841181
  O         8.1533224309        0.5240807399        9.5976014262
  H         7.3084940543       11.8362697873        8.1559243940
  O         7.0972606875       12.4987466816        7.4033003193
  H         5.1945161273       10.0204764769       12.3370123562
  H         7.0956329365        9.8540223017       14.1735108536
  O         5.6636898366       10.6067744664       13.0519475248
  H         7.0171017660        1.7484130605        8.2381100322
  O         6.6924818154        2.5783945105        7.7575082008
  H         9.7669235091       14.3647172467        8.7141373426
  O        10.6318067768       14.8618065993        8.5530224617
  H        14.8434418307       12.4922308380       11.7210609498
  O        15.1160018411       12.6222884754       10.7501916475
  H        10.3959223034        4.6709434100       15.1393756900
  O        10.6886152383        4.5646090068       14.1100094795
  H         4.7384074203        2.4558703383       10.8125671541
  O         5.1655885460        1.8347752023       11.5260558118
  H        10.6847202724       17.6872504088        6.2789060090
  H        10.2262905642       16.5699479837        7.4585331760
  O        10.6093998018       17.5209430496        7.3034718875
  H         7.5778378145       -2.1196116792       10.8744962328
  H         7.4650155772       -1.6448501340       12.4556719339
  O         6.8832169818       -2.0712054837       11.7079970679
  H         9.6470506127        2.5971933869       11.3227621111
  O         9.2734843716        2.6572432636       12.2782787288
  H        14.5942945285       11.8005367203       14.5064779066
  H        13.1357558293       11.2354212679       14.0170472456
  O        14.1478674289       11.2444454387       13.7342932003
  H         9.7196813069       10.8782229351       10.6789136469
  O         9.8828278832       11.8071515927       10.1574657798
  H         0.2951029188        1.3144989589        9.2492471558
  H         1.2448378445        0.1324871672        9.0190397313
  O         0.3245759290        0.2926435999        9.4734020477
  H        10.6096279040       11.5264637471       14.3547207352
  O        11.1570323965       10.7673143358       13.9931815457
  H         7.1977111277        9.3667883674       17.0937746624
  O         8.0515495068        9.4300611003       17.6364560914
  H        11.2828122099        2.6180292168        9.3507380436
  H        11.0798500204        1.0747660264        9.7556902221
  O        11.3987027917        2.0095962563       10.1856696700
  H         9.6435879090       15.1687336338       12.4377102780
  O        10.1155654862       14.2437950749       12.5102409957
  H         1.9757393860       15.8471213441       12.2164918492
  H         6.1086440883       11.3432478571       12.4105134026
  O         2.2759633250       14.8859884802       12.4948252465
  H        -2.0617040459        2.5324937284        6.7530269792
  O        -1.2665024760        2.0663764591        6.2707034573
  H         3.0515949585       12.4046680237       12.1366895100
  O         3.1034407968       11.8518294030       11.2451360800
  H        10.7642320660        5.7756881144        4.4680266683
  O         9.9919064660        5.2557740359        4.0234008749
  H        -2.4093921206       -2.2825087592        9.6679012927
  O        -2.6717833983       -2.8519488516        8.8095908338
  H         1.4259575060        3.8397081157        7.9328502667
  O         2.2136631367        3.2188841396        8.2352540100
  H         3.8312440990       -2.8339547188        9.7735456898
  O         3.8673924455       -2.8661574078        8.7109277186
  H        -2.2863704408       16.9640492424       12.6188376502
  O        -1.5296167246       17.4052588751       12.0721667463
  H         7.0722336045       18.9913679953        6.3239235500
  O         7.2149807159       19.1612073388        5.3322179487
  H        12.7459693564        9.9529310205       10.8717430334
  O        11.8862414568        9.8483515315       11.4263592671
  H         9.2360091903        7.4874604384       17.6353082132
  O        10.1559423305        6.9307062210       17.3877366023
  H         0.2441622645       11.1742343759        9.1437808780
  H         1.1992197475        9.8278572636        6.9712303157
  C        -0.1253673744       10.1152992115        8.8787282704
  C         0.9972733721        9.3063887450        8.0452151163
  O        -0.5062067833        9.3021516029       10.2077528043
  O         2.4142868426        9.2620721775        8.7116223088
  C         0.8226146725        8.9279891092       10.8219416379
  C         2.1740634277        8.8080498035       10.0790342018
  C         0.7892185910        8.5607763583       12.1805162814
  C         3.1981699944        8.4656601584       11.0781756296
  S         2.4337549163        7.9714472502       12.7113779986
  H        -1.1132703527       10.2085950481        8.3146325629
  H         0.6342115271        8.2032520895        7.7749953631
  H         8.5899287347       10.7459404234        6.1804070143
  H         9.9693345112        9.6294345224        4.2542601808
  H         8.0921162574        5.8193829004       13.9608923459
  H        16.0587047494        4.5438401678       11.0413932796
  H        14.0035406924        6.7151332974       11.0707280505
  H         5.6380304140        5.3512691761       14.4603774304
  C         8.1840940150        9.7249016839        5.7731276905
  C         9.3213678705        8.8627051356        4.8942315057
  C         4.6382608335        7.9393105821       10.7532790126
  C        12.1749742566        6.4930966651        7.6511944643
  S         5.4162903184        8.2602751095        9.1413164077
  S        13.1643295612        6.9432672904        6.0872810127
  C         5.5647575662        7.2278319380       11.5877846552
  C        13.0948757499        5.6892412829        8.6397785042
  O         7.5888852591        8.9402198690        7.0067816349
  O         5.2794308774        6.8225126045       12.9798526725
  O        12.6675399804        5.4432927067        9.9698940571
  C        14.6639842128        6.0013935533        6.6732099683
  C         6.9709761315        7.3093966482        9.6868645250
  C        13.8273427802        5.5063978908       10.9966421097
  C         5.8127325678        5.4978867187       13.3048727275
  C        14.4743320442        5.5239670248        8.0723080352
  C         6.8365896974        6.7688194534       11.0613167054
  C        15.0765868695        4.6193290187       10.3506794041
  C         7.4295841592        5.4456085825       13.1246160769
  O        10.3602915307        8.1834123249        5.8277911822
  C         8.5474327638        8.0729619001        7.6186309016
  O         7.8676013840        6.0369208863       11.7444119259
  O        15.6033473069        5.2824031211        9.0141970529
  C         9.8344187531        7.6941061394        7.0559099335
  C         8.2390076983        7.3925463698        8.8885005322
  C        10.7397408073        6.8700587123        7.9438093842
  S         9.7748382519        6.4078580991        9.5158267384
  H         7.2992364835       10.1488428210        5.1356125209
  H         8.8464509280        8.0985814216        4.1518203850
  H        14.6373407001        3.5544087096       10.0853776698
  H         7.7458360710        4.2681751669       13.0547479670
  H        13.4805754303        4.9328872825       11.9224070671
  H         5.3291671280        4.5742303799       12.7492525938
  H        15.6420714140        6.0933744228        6.0331978017
  H         0.0549610056        8.7104279685       12.9700522152
  O         7.7780826741        9.1698252606       14.5059868295
  O         8.3909554740        8.7744029744       13.2238727745
  H         9.7521261747       13.6224245478       11.7645785135
  H        10.9603348002        5.4873110162       13.7608348547
  H        15.1433549370       13.6557108392       10.7500181244
  H        11.5043147419        7.4067492345       13.2613126064
  H        11.3100059955       14.2381340491        8.0326446149
  H         9.4707881014       13.4649018055        5.6281249292
  H        -1.4128144377       16.5759521669       11.4075643271
  H        10.6447737761        6.8416660902       18.3130990924
  H         6.0491688752        2.3007795940       11.7765721278
  H         9.9977720261        3.2624269128       12.7212889747
  H         8.2618236862       10.4316405382       17.7483227229
  H         9.4693404209        5.1086834622        4.9216725601
  H         3.5337377640       -3.8340813259        8.5589505591
  H        -1.2475536779        2.6444497608        5.3863950433
  H        -1.2356873619       -0.2680367899        6.5454926044
  H        -0.6644728486       -0.6422082079        7.9874734850
  H         6.1956689028        3.3016083204        8.3713644972
  H         3.3620356870        0.6962651764        7.7058763726
  H        -2.3389275671       -2.1578883507        8.1100164735
  H         2.8863974390        3.1248925472        7.4459476157
  H         7.3373518499       18.1748631331        4.8692674769
  H        10.8778275256       11.6455261401        9.7896774784
  H        10.9957930438       10.7291196359       12.9654261511
  H        11.7812113117        8.8537996243       11.6792856320
  H         6.0783794683       12.6747976598        7.6221709650
  H         3.2056079865       14.8823173137       12.0301406246
  H         2.1436614091       12.0657692520       10.9812821846
     165
 i =     9200, time =     4600.000, E =     -5831.4720722767
  H         3.4476214374       -0.9144702941        8.4645671376
  O         3.0428783571        0.0285484136        8.6214002464
  H         4.8762728807        5.3963975810        9.7958830517
  H         3.7778004256        4.4995745204        9.1531178560
  O         4.5837263975        4.4093808648        9.7667751355
  H         8.2098970775       12.7765676071        5.9257109025
  O         8.8222646561       13.0224697924        5.1175441180
  H        10.5096855250        7.1525556538       12.0606938447
  O        11.4447315608        6.7609837852       12.3366493102
  H         5.2901737675       16.9311400660        6.6020646635
  H         4.3020253183       16.7993242991        5.2665266301
  O         4.2739963912       17.1321670840        6.2525454227
  H        11.5209906017       -7.6292454777       15.6912433113
  H        11.9299990843       -6.2444113186       15.0766210583
  O        12.1652963651       -7.2620326340       14.9221060205
  O        -1.2149126194       -1.0766490891        7.1590760352
  H         7.4586972274        0.1672779669       10.5046392012
  H         8.6750849131        1.0878558104       10.2528057635
  O         8.1023282582        0.3649072774        9.7116891100
  H         7.1044152790       11.7889459379        8.2508115299
  O         6.9022397942       12.4779032819        7.4680839847
  H         4.8358258364       10.3857555559       13.0956901604
  H         6.9234071170        9.8116856936       13.8542015484
  O         5.8169966276       10.6475286610       13.0305223056
  H         7.1027402171        1.7655614217        8.3084218253
  O         6.6584503151        2.6023096999        7.8685621553
  H         9.8455209157       14.3882375874        8.9061174950
  O        10.6725586607       14.9588358147        8.5054361699
  H        14.7918501508       12.2444226645       11.6327808564
  O        15.1415615843       12.7564353045       10.8072115401
  H        11.1773041991        4.3915956131       15.0074282972
  O        10.7912498645        4.3965137266       14.0767101083
  H         4.8692810159        2.5581231333       10.9877061725
  O         5.1435969648        1.7037852066       11.5070159422
  H         9.9849181618       17.9675074702        6.2859476197
  H        10.2233427458       16.5899064078        7.2726571701
  O        10.5785854409       17.5321115910        7.0136169293
  H         7.3140930198       -2.3870681766       10.7027750156
  H         7.9551059408       -2.2625034971       12.0725546969
  O         7.0123034519       -1.9546560568       11.5901748854
  H        10.1764903756        2.8391991202       11.7417738071
  O         9.2127424793        2.7527707865       12.2476540571
  H        14.5035566603       12.0284197421       14.7198386683
  H        13.2256860475       11.2556788944       14.0859621157
  O        14.2398801819       11.4115827909       13.9077245826
  H        10.3492097372       11.0582888521       10.5154799509
  O         9.8242149679       11.8738073018       10.2227881388
  H         0.0399006910        1.1851747257        9.3028419455
  H         1.2801764987        0.2002506325        9.1549157889
  O         0.2831272165        0.1795946410        9.3456788249
  H        10.6484011938       11.6984189778       14.1746698282
  O        11.1688870645       10.7700299714       14.1451573505
  H         7.6776417013        9.4032682177       16.4803234191
  O         7.9871093997        9.3903748169       17.4949318118
  H        11.5891209155        2.3185602466        9.3468938680
  H        11.2375896366        0.9870460273       10.0365924361
  O        11.3206420335        1.9950648079       10.2574231314
  H         9.7862363692       15.1819795586       12.7793619901
  O        10.1763024172       14.2106535642       12.6719793057
  H         2.0371362216       15.6173360354       13.0278128226
  H         5.8525810510       11.4530155236       12.3201650663
  O         2.3246996944       14.8362072317       12.4125066353
  H        -2.3216189101        1.8863165912        6.5698990146
  O        -1.3400192910        1.9639349014        6.2129154582
  H         3.3007014034       12.4443555959       12.1492431597
  O         3.1102830142       11.8216611675       11.3532029256
  H        10.6689921585        5.6140479949        4.6100319683
  O         9.8585266613        5.1736522160        4.0907776342
  H        -2.2184656251       -2.3610755106        9.5700282064
  O        -2.7143152171       -2.7012951265        8.7451381365
  H         1.3516094705        3.8307597419        7.8971928021
  O         2.0803288312        3.2088044476        8.1874748963
  H         3.8718950014       -2.8813278619        9.7027954173
  O         3.8475916335       -2.9385802594        8.6409759897
  H        -2.1509284895       17.8705570264       12.6175049230
  O        -1.3424125328       17.3253026727       12.1656120285
  H         7.2659071147       18.7572772381        6.3227779869
  O         7.2106482923       19.1723708465        5.3389317347
  H        12.6516424357       10.1818731576       11.0429362602
  O        11.8716118681        9.7574924402       11.5946350271
  H         9.8343185164        7.9273592614       17.7167305490
  O        10.2088673615        7.0238092154       17.3712946499
  H         0.2372210856       11.0849597557        9.0685983769
  H         1.3704739016       10.0199708950        7.0095607027
  C        -0.0534871296        9.9698761964        8.8243706763
  C         1.1578871804        9.3398804303        7.9865198029
  O        -0.3730639803        9.1712821400       10.0920023532
  O         2.4819730319        9.3374331227        8.8769785994
  C         0.7885493405        8.8811138103       10.8385109359
  C         2.1354501770        8.9558694188       10.2437977229
  C         0.7731249587        8.5384334904       12.2035604900
  C         3.1842082798        8.2952156881       11.0365138664
  S         2.4427605086        7.9430657311       12.7654980822
  H        -1.0612710604        9.8968473963        8.3160619159
  H         0.8590892134        8.2546731466        7.6098064532
  H         8.6051155828       10.7997492744        6.2629047304
  H         9.8107366524        9.7409605515        4.2325120834
  H         7.8923058570        6.1947725601       13.9250310385
  H        15.9146944226        4.4021021011       10.9872461499
  H        14.2612011872        6.7419632161       10.9120603590
  H         5.5481547615        5.1149048247       14.4345730922
  C         8.2105126121        9.7984148021        5.8057185343
  C         9.2197081396        8.9682310177        4.9355317986
  C         4.6513080391        7.9832811548       10.7702922816
  C        12.0817259343        6.4398057722        7.6378867623
  S         5.4669509282        8.3271748092        9.0306595885
  S        13.1343375717        6.8363544019        6.1087252328
  C         5.4909916939        7.2031061022       11.6012857041
  C        13.0802281246        5.8463943093        8.6544094648
  O         7.4927364226        8.9476381741        6.9513697267
  O         4.9960713248        6.7627060061       12.9860578388
  O        12.6634897078        5.5616607036        9.9623717372
  C        14.6640951498        5.9906953177        6.7610017289
  C         6.9950282644        7.4116199621        9.6847579474
  C        13.9215374667        5.5565785667       10.9586932358
  C         5.8336418544        5.3484368867       13.3110400110
  C        14.4671927372        5.6660321443        8.1569497671
  C         6.8012501573        6.8601268455       11.0402077406
  C        14.9907525041        4.6146569286       10.2535456676
  C         7.4538994747        5.5033423834       13.1168756145
  O        10.3572481965        8.2171092689        5.7715422977
  C         8.5020984105        8.0639529237        7.5960547517
  O         7.8385391209        6.1432778643       11.6992678199
  O        15.5529997899        5.4070722097        9.0688130793
  C         9.8392713223        7.7454536021        7.0500432809
  C         8.2305309565        7.3512850010        8.8758070105
  C        10.7393329024        6.9299280260        7.9663236262
  S         9.6677866451        6.3375082461        9.4977005644
  H         7.3605112535       10.2282385281        5.1074562244
  H         8.6960954973        8.1936856158        4.2348034631
  H        14.4720657142        3.6098182660        9.8571110253
  H         8.0711372314        4.4865510306       13.2600887240
  H        13.5548178653        5.1810612962       11.9779615860
  H         5.3999299431        4.5375967244       12.5378464468
  H        15.6615463477        5.9874667843        6.1566257107
  H         0.0564199537        8.6276365565       13.0125574226
  O         7.7827335646        9.3735001771       14.3806101282
  O         8.5690772267        8.8260650440       13.2420522222
  H        10.1347504513       14.0558454988       11.6205598009
  H        10.9045259790        5.3655670912       13.6331595334
  H        15.3019085442       13.6565068842       11.2992346320
  H        11.7104071261        7.2315777181       13.2495870254
  H        11.3719351336       14.2567617529        8.2702640991
  H         9.3027013485       13.8614428177        5.5639264838
  H        -1.8903278487       17.0263316194       11.3026777288
  H        10.7345510267        6.6137630263       18.1782280919
  H         5.8082217593        2.0381425052       12.2533631873
  H         9.4715268892        3.1392384514       13.1755971628
  H         8.3245658687       10.3473053246       17.7053795216
  H         9.2525145345        5.0507613958        4.9300754192
  H         3.4172655225       -3.9116886051        8.5394972338
  H        -1.5860959735        2.5460020996        5.4022541052
  H        -1.4763247362       -0.2887695081        6.4668133022
  H        -0.6037170074       -0.4955787492        7.8314699846
  H         6.0667342088        3.0935594307        8.5741832781
  H         3.2406817584        0.4800511561        7.7237575203
  H        -2.0653543644       -2.3497535584        7.9885920724
  H         2.5148771230        2.7821515521        7.3802592073
  H         6.8952813351       18.4091969271        4.7756057710
  H        10.2135966372       11.9755904506        9.2345300276
  H        11.4497096574       10.6243854268       13.1299672759
  H        11.9758178095        8.6805330264       11.6676183639
  H         5.8591800784       12.7015254014        7.6686909921
  H         2.9735163555       15.3416657899       11.8168548530
  H         2.1157405776       12.1757536641       11.2210468480
     165
 i =     9250, time =     4625.000, E =     -5831.4880106277
  H         3.1348928467       -1.1199777724        8.5090439719
  O         3.1948224542       -0.0714928299        8.7252611116
  H         5.0042372520        4.9935193283        9.0642164105
  H         3.8031698141        4.0029015253        9.1988179566
  O         4.5458017903        4.4022448474        9.8066813193
  H         7.9783220424       13.4680870491        5.8462854451
  O         8.7678239964       13.1844898773        5.2194272921
  H        10.3479380592        6.8248542799       12.3555197294
  O        11.4032290864        6.7105699600       12.4583907495
  H         5.1336629461       17.1030259316        6.9022647611
  H         4.7789613954       16.3811334133        5.5566983199
  O         4.3324014880       17.0460487500        6.2002188310
  H        11.5109030300       -7.5873928231       15.6967900305
  H        11.9974691567       -6.3029557296       14.8243795171
  O        12.1452259108       -7.3365323864       14.9010388571
  O        -1.1005797508       -1.0342736086        7.0399051456
  H         7.4169662025       -0.3460080436       10.3698623208
  H         8.4190671507        0.8412092804       10.7360929833
  O         8.0609295134        0.3283609417        9.8523119842
  H         7.1399624135       11.5131267550        7.7279397922
  O         6.6929540948       12.4479685663        7.6136602530
  H         4.8314327867       11.0095238056       13.2597542837
  H         6.9621036800       10.0468944505       13.6218291626
  O         5.8404472867       10.6995238456       12.9722793287
  H         7.1168817792        1.8912264567        8.7085709840
  O         6.6109434863        2.5721390180        8.0166239075
  H         9.6967623068       14.7755332815        8.7193268657
  O        10.7022982919       14.9099523731        8.4117409302
  H        14.9520230699       12.7185212021       12.0622320671
  O        15.1508320406       12.7627811977       11.0006302689
  H        11.5482771649        4.5616371903       14.8284630493
  O        10.9153985006        4.1999055590       14.0688876564
  H         5.1563625870        2.6052542271       11.1838889891
  O         5.1076533497        1.5943910886       11.4800675845
  H         9.7138056947       18.0429706805        6.4488998231
  H        10.3561968792       16.6054415914        7.1535650303
  O        10.5668175338       17.5458390244        6.7503477099
  H         7.4067690508       -2.4760386292       10.5928844580
  H         8.1815749448       -1.7791875611       11.6368814021
  O         7.1482227710       -1.9453386850       11.4643211240
  H        10.0446015676        2.5797423083       11.6380664967
  O         9.1738681400        2.7561706674       12.2360839921
  H        14.6774374038       12.2351032039       14.6482352855
  H        13.2733339026       11.4506824191       14.2221121173
  O        14.3070719167       11.5497715375       14.0130888986
  H        10.4772935043       11.2694387135       10.4816863144
  O         9.6811691435       11.9292795115       10.2774273969
  H         0.0525090704        1.1410545085        9.3354589550
  H         1.2271347113        0.1382503017        9.0948127642
  O         0.2283065181        0.1396139935        9.1968345773
  H        10.8710405550       11.7374594606       13.9557261591
  O        11.2553002730       10.8312911305       14.3083986627
  H         8.4686288727        9.2528130227       16.4362642038
  O         7.9942063046        9.3407071766       17.3642123922
  H        10.8818973377        2.8761662939        9.7557270662
  H        11.2247780131        1.2525702991        9.6676804732
  O        11.3290859175        2.0393065944       10.3255977252
  H        10.2635067457       15.1993459115       12.8890901098
  O        10.1657440059       14.1594839942       12.7724161372
  H         2.2097506017       14.8865535306       13.3201727347
  H         6.2405185432       11.6220111694       12.6577149854
  O         2.3789057561       14.7877581033       12.3019733477
  H        -2.4863765935        2.1474369110        6.3543871175
  O        -1.4930556492        1.8428573695        6.1838556083
  H         3.3685287087       12.8754529971       11.6426744628
  O         3.0923601501       11.8560006410       11.5708746946
  H        10.1539944985        5.5240083603        5.0371998261
  O         9.7734214592        5.0974120342        4.1730731951
  H        -1.8889542273       -2.5245888658        9.3825056601
  O        -2.7191322891       -2.6146904377        8.7507140629
  H         1.4670690475        3.9366789491        7.7987819918
  O         2.0676877574        3.1355932347        8.1519831180
  H         3.7114055619       -3.1155263550        9.5962571078
  O         3.9164892207       -2.9420248544        8.5598069122
  H        -1.1046702692       18.1405231791       12.8285439011
  O        -1.2376365366       17.2902040545       12.2527958043
  H         6.8850555330       18.5936750310        6.1479978926
  O         7.2698470727       19.1939003596        5.3965310216
  H        12.8438770307        9.9191035465       11.3719854695
  O        11.8687983571        9.6709390457       11.6484124445
  H         9.6809404134        7.8865310908       17.4738969941
  O        10.3100464951        7.1133253918       17.2980695717
  H         0.1786764925       11.0740519793        8.9689063833
  H         1.6179187033        9.9731503508        6.9859382794
  C        -0.0583254166        9.9722565247        8.5931196601
  C         1.2955998005        9.3435779225        7.9629016801
  O        -0.4151499836        9.1082115555        9.9348411997
  O         2.4766123679        9.4167691534        8.9604376785
  C         0.7965376719        8.9562600064       10.8853460289
  C         2.1293003086        8.8685803879       10.2627748164
  C         0.7655672421        8.4894201259       12.2704343426
  C         3.1724265875        8.2716441843       11.1234908792
  S         2.4738855434        7.9115768350       12.8616680615
  H        -0.9842824542        9.8813922907        7.9375365396
  H         1.0818454234        8.2234180698        7.6421571729
  H         8.9411881198       10.5918659646        6.5623290390
  H         9.6965947403        9.5184645741        4.0298122300
  H         7.5495545767        6.6305784106       13.8380291489
  H        15.9199129646        4.5092053210       11.0727098529
  H        14.4341716096        6.6309016275       11.1541287236
  H         5.4648575698        5.0669574196       14.2957132225
  C         8.2747953379        9.8383233268        5.9301446735
  C         9.1704489692        8.9529732660        4.9468143333
  C         4.5730470605        7.9155348745       10.7671857009
  C        12.0473298015        6.5187125412        7.7174556339
  S         5.4534511237        8.3888003761        9.0831286417
  S        13.0177380692        6.7078854629        6.0295486172
  C         5.4377760910        7.1992384137       11.6301712198
  C        13.0258930088        5.9895085758        8.7300366863
  O         7.5330854668        8.8193865647        6.8887910993
  O         5.0248270513        6.5893021102       12.9201537431
  O        12.5812931247        5.6842859870       10.0543300038
  C        14.6081654209        6.1904397979        6.8413684018
  C         6.9800762990        7.4797635418        9.7037298328
  C        13.9035560426        5.5202545269       10.9619497526
  C         5.8331648545        5.3711665238       13.2124224140
  C        14.4708785978        5.9270694036        8.2552565113
  C         6.7615468542        6.9770746943       11.0694278156
  C        15.0002747868        4.5812596271       10.3026442676
  C         7.3372812243        5.7456786053       13.1086160284
  O        10.3386001691        8.3480535181        5.7650515433
  C         8.5024031899        7.9889130335        7.5359554154
  O         7.7806086969        6.1492859324       11.6838065038
  O        15.5741015863        5.4260470682        9.0303634591
  C         9.8721730700        7.8455602255        7.0403143696
  C         8.1892361084        7.3769949759        8.8482146962
  C        10.6762335843        6.8695926424        7.8296178528
  S         9.6956871300        6.3164594456        9.3445190639
  H         7.3970895525       10.5308520395        5.5246878185
  H         8.5784020108        8.0411778207        4.5003215049
  H        14.5724254614        3.5409327366        9.8869807514
  H         8.0708211370        4.8574583247       13.5123289122
  H        13.3945081524        5.1231248049       11.9098856691
  H         5.5602797432        4.5691184766       12.3417768114
  H        15.5741741244        6.0482729472        6.2130241116
  H        -0.1008824881        8.2529117191       12.9014345658
  O         7.8316743806        9.4922180673       14.1756314898
  O         8.7119749014        8.8755975392       13.3003765111
  H        10.7903036925       13.9666274572       11.9675739094
  H        11.0723073098        4.7402180918       13.1840061334
  H        15.3293755602       13.7969791446       10.8775214365
  H        11.5995511035        7.0117693694       13.4381405193
  H        11.1748414139       14.0117820437        8.6540164222
  H         9.2767298743       14.0577474387        5.0195721009
  H        -2.1648225775       17.3999540345       11.8541151630
  H        10.4437490813        6.7967828888       18.2456098999
  H         5.4408428165        1.5956433328       12.4461287685
  H         9.5775328040        2.7718683306       13.2285677233
  H         8.1299532470       10.3350119694       17.6378724249
  H         8.8083975899        5.0315995856        4.5897006599
  H         3.4114470174       -3.6697413317        8.0689303333
  H        -1.2839373147        2.4026194094        5.3242486301
  H        -1.0839463516       -0.3587240703        6.2778063962
  H        -0.6708257676       -0.3889963328        7.8027197733
  H         6.0529287520        3.1380774976        8.6617518051
  H         3.4640719532        0.4153227060        7.8473591513
  H        -2.3400382200       -2.1814557324        7.8468100187
  H         2.4947790025        2.6004706472        7.3472691147
  H         6.6725035127       18.9342571559        4.5643007067
  H         9.9736427192       12.3159017997        9.4022554743
  H        11.1001342710       10.1850011292       13.4714926192
  H        11.6941030475        8.6193268045       11.5298192580
  H         5.6772263931       12.2836281484        7.6948635403
  H         2.8666918691       15.7256685153       12.0656124898
  H         2.0180826060       12.0449341066       11.3972247122
     165
 i =     9300, time =     4650.000, E =     -5831.4641907698
  H         3.6431842272       -1.1595891825        8.6981409151
  O         3.2609500931       -0.1759977876        8.7955315898
  H         4.3321770467        5.1772347783        9.2147400583
  H         3.6772805304        3.7549116264        9.4176416124
  O         4.5374072484        4.3146780112        9.7463467187
  H         8.1111301936       13.8456407298        6.0312527191
  O         8.6781815442       13.3269998680        5.3425087303
  H        10.3065021064        6.6274079560       12.2412518481
  O        11.2608978458        6.6500919873       12.5556122441
  H         5.1560218197       17.0412198430        6.8857264072
  H         4.5519662739       15.9627907123        5.7841715061
  O         4.4101560528       16.9171637733        6.2089496993
  H        11.5896688527       -7.4734172753       15.8852767251
  H        12.4222535340       -6.3860402616       14.9093514130
  O        12.1217672102       -7.3550055169       14.9973743669
  O        -0.9635696544       -1.0542252309        6.8393889855
  H         7.4178769439       -0.4643390404        9.9259144658
  H         7.6550466992        0.8115638566       10.8185274073
  O         8.0338804858        0.4256344893        9.9647137049
  H         6.9279951530       11.5739614382        7.3494950685
  O         6.5334884825       12.4052432092        7.7609328969
  H         4.8441111972       11.0811972891       12.8934648595
  H         7.0319959474        9.9020837224       13.6565943574
  O         5.8330190069       10.8887898602       12.7911262136
  H         6.9629559292        1.6481189607        8.7238680521
  O         6.5463282575        2.5314630341        8.2296357562
  H         9.9231972966       14.8335474847        9.0609303056
  O        10.6430034034       14.9080381142        8.3622009229
  H        14.5633893218       13.0455529542       12.0633508138
  O        15.1312414439       12.7104721273       11.2364908676
  H        11.4095748865        4.4511083457       14.9209748425
  O        11.1109675135        3.9938786410       14.0314506347
  H         5.2979509555        2.4463192324       11.2061824414
  O         5.0144738439        1.4941702903       11.4816804320
  H         9.8377444022       17.8621558697        5.8776068044
  H        10.4028289378       16.5559297771        6.8134111208
  O        10.5608233389       17.5575091469        6.5713455590
  H         7.7728969564       -2.7666627014       10.8023797222
  H         8.1500824243       -1.7835338242       11.7841690930
  O         7.2761002149       -1.9838448413       11.3455404785
  H         9.6108425021        2.0428893091       11.6113972753
  O         9.0879415998        2.6534057899       12.2379905078
  H        14.6634533726       12.1596382985       14.9900426473
  H        13.3568632854       11.4230637286       14.1692526101
  O        14.3655300423       11.7164622941       14.0500993796
  H         9.9710548130       11.0048611235       10.6160126592
  O         9.5596541753       11.9547256199       10.3526601670
  H         0.0110484287        1.0300433892        9.6031140362
  H         1.2161527820        0.2891792618        8.7933186742
  O         0.2675457946        0.1463580869        9.1201815673
  H        10.7910731832       11.7747957398       14.4393827753
  O        11.3709197129       10.9374713948       14.4500771398
  H         7.8078479511        9.6450046955       16.2792558956
  O         8.1102435427        9.2673210716       17.1717979385
  H        11.2925792361        3.1201782766        9.9100869465
  H        11.2283689557        1.5320988640        9.5165891383
  O        11.2997413247        2.1766982268       10.3336340195
  H        10.5923864999       14.9702636125       13.0210011943
  O        10.1478893920       14.0714399610       12.8441390110
  H         2.5200405473       14.4474506468       13.2038848586
  H         6.1498566199       11.8127057322       12.4245293387
  O         2.4497350070       14.7536547212       12.1735016189
  H        -2.5407809458        2.2987993915        5.8881413999
  O        -1.6599300102        1.7742874668        6.1232915026
  H         2.9509918665       13.0568573950       11.7102491943
  O         3.1085073417       11.9719966307       11.7057822361
  H         9.8803886014        5.4989173547        5.2173654434
  O         9.7144914984        5.0844926950        4.2764065900
  H        -2.1632391293       -2.5193635774        9.6498837036
  O        -2.6758549685       -2.4998209451        8.7225616576
  H         1.6697127930        3.9374206695        8.0516951361
  O         2.1447121239        3.0167694587        8.1381505993
  H         3.7299716069       -3.3136402775        9.5138164251
  O         3.9346859868       -2.9417138479        8.5338112915
  H        -0.7477493546       17.3763407497       13.2807441861
  O        -1.1071786024       17.2840357236       12.3272395240
  H         6.9056162856       18.5856952177        6.2495918319
  O         7.2530134589       19.1896326694        5.4681105355
  H        12.8407200642        9.4923728357       11.4201939530
  O        11.8340075078        9.5640333294       11.6351392026
  H         9.4567088040        7.7294416779       17.3795973310
  O        10.3896760521        7.2376118735       17.2164217598
  H         0.0886066955       11.0376559405        8.9615916026
  H         1.6139313850        9.9721774231        7.0158977850
  C        -0.0240963196        9.8929327090        8.6351143712
  C         1.3370206289        9.3011430869        7.9619436792
  O        -0.4299111167        9.1887518593        9.9356547876
  O         2.5192143161        9.4147421009        8.9890499175
  C         0.7484098310        8.8419668334       10.7724840061
  C         2.1073096031        8.8970381062       10.2432811828
  C         0.6501166607        8.4556069781       12.1981188864
  C         3.1489170241        8.3441894993       11.2058977649
  S         2.3754713887        7.9303386920       12.8476653130
  H        -0.8331333002        9.6588525300        7.8684058667
  H         1.2313275551        8.1578837653        7.6776360977
  H         8.9987543157       10.5367300046        6.6764766900
  H         9.6263725066        9.5875712810        4.0401971018
  H         7.5085148947        6.9112860610       13.8902718916
  H        15.9680972601        4.4962133129       10.9712173071
  H        14.2312918852        6.5231862312       11.6482228586
  H         5.3703544107        4.9770092408       14.1664094375
  C         8.3135038477        9.8477513689        5.9760232059
  C         9.1473187069        8.9729435440        4.9580512085
  C         4.5331587909        7.9636684998       10.7654310944
  C        12.1077689232        6.5684182588        7.6628299130
  S         5.3456390545        8.4565660730        9.2460040401
  S        12.8992678030        6.6194275237        5.9898956215
  C         5.4692897704        7.1932061294       11.5643422862
  C        13.0637295838        6.1754551641        8.7710891315
  O         7.4657032078        8.8713246409        6.8660055177
  O         4.9706288672        6.5534161718       12.7815300065
  O        12.6177654330        5.7477505039       10.1292366812
  C        14.5712316556        6.3956367086        6.8304972081
  C         7.0349633409        7.5192913956        9.6794908222
  C        13.8050025777        5.5247184185       11.0688420661
  C         5.8937832566        5.2785024910       13.1510793346
  C        14.4663391321        5.9575311401        8.2259319360
  C         6.8215424855        6.9356188727       11.0246617689
  C        15.0138735325        4.7115981561       10.2769402443
  C         7.4181671590        5.9368715027       13.2228202420
  O        10.3775270989        8.4555333473        5.7806081750
  C         8.4502215355        8.0130722236        7.4823505742
  O         7.8612589262        6.0951378326       11.7166906206
  O        15.5297445322        5.4414097186        9.0627316814
  C         9.8002568170        7.6937519432        6.8894833126
  C         8.2111808247        7.3346724594        8.7872423747
  C        10.7119931269        6.8776838376        7.7853409841
  S         9.7193454935        6.2871319773        9.2466311013
  H         7.4762732562       10.5778547606        5.5240963833
  H         8.6115003245        8.0193068900        4.5301345594
  H        14.4670249800        3.7232856820        9.8587232068
  H         8.2522016244        5.1246371040       13.6179521247
  H        13.2832341604        4.8580757366       11.8477009721
  H         5.7140208942        4.6124392152       12.1702665538
  H        15.4750330215        6.3115169720        6.1168672573
  H        -0.1605286016        8.7496270366       12.8869313673
  O         7.9489102042        9.5569691625       14.1364152478
  O         8.8683831500        8.9164517694       13.2430629511
  H        10.8146044261       13.5936791423       12.2190983537
  H        11.0823215075        4.7196277123       13.2980856035
  H        15.1403334739       13.5350637941       10.5455207764
  H        11.2473549235        7.1514015843       13.4732445021
  H        11.2681000039       14.0575873978        8.6350501217
  H         9.1734920707       14.0285620682        4.7624697759
  H        -2.1214494255       17.5264956177       12.3890413859
  H        10.5586596778        6.6828757976       18.1020834585
  H         5.6281693240        1.3129588234       12.3215349764
  H         9.7881838569        2.8935952441       12.9689197629
  H         8.0082405843       10.0031904848       17.8742355933
  H         9.0082660065        4.3952496398        4.6159167094
  H         3.4795965125       -3.5513011578        7.8113565667
  H        -0.8939001755        2.1498511329        5.5204620256
  H        -1.5884426070       -0.3152774938        6.4381492192
  H        -0.4314416350       -0.4775600532        7.5686084114
  H         6.2313754083        3.0894315432        9.0868085230
  H         3.7882010121        0.5721670807        8.2445742800
  H        -1.9666224069       -2.1243996092        7.9987032775
  H         2.6162624726        2.7010743351        7.2248551424
  H         6.3522380124       19.4347408658        4.9547769161
  H        10.2310021455       12.3292581745        9.5881113811
  H        11.2978645402       10.5308115182       13.4774766338
  H        11.4862359953        8.6096320878       11.7374611294
  H         5.8170046112       12.1000875600        8.3981179047
  H         3.2712438556       15.4118948350       12.0517466122
  H         2.0507415272       11.6593991183       11.7401959750
     165
 i =     9350, time =     4675.000, E =     -5831.4781386744
  H         3.5772633370       -1.0963374505        8.4886532297
  O         3.2960167374       -0.1798003985        8.8840055571
  H         4.1599923923        5.1269845676       10.0322438828
  H         3.6943358232        3.8581028110        9.0212508692
  O         4.4885596919        4.1800072208        9.6971712143
  H         8.4818090105       13.8284428421        6.4305295206
  O         8.5524389338       13.4280196698        5.4693784526
  H        10.0999477847        6.8678386877       12.2504731810
  O        11.0325513174        6.5829699601       12.6291024205
  H         5.3225610144       16.8127443555        6.8607576654
  H         4.2965065300       15.8567674830        5.9881857032
  O         4.4752766722       16.7985137017        6.2894339763
  H        11.4829643415       -7.4773961882       15.9010624246
  H        12.3206116575       -6.3128534544       14.9369154501
  O        12.1628941927       -7.3242002233       15.1203603773
  O        -0.8871686830       -1.1320998147        6.6541755636
  H         7.5573490283       -0.3828809587       10.0265424709
  H         7.9161029260        0.9543436482       10.9558675509
  O         7.9388812485        0.5792868861        9.9650844656
  H         6.9804785503       11.5781072239        7.4622883554
  O         6.5333609177       12.4246306140        7.8934022370
  H         4.9310121960       11.0025530536       12.1868855554
  H         7.3182805014       10.2238941807       13.5299674474
  O         5.8508066013       11.0725835927       12.6055680434
  H         7.1120820854        2.0406100364        9.1195847789
  O         6.4851188637        2.4359199730        8.3784159403
  H         9.9594531996       14.8587207992        9.2346543167
  O        10.5509598505       15.0066302501        8.3638153770
  H        14.8707758963       12.6139100285       12.3753666979
  O        15.0014796851       12.6432254700       11.3490379531
  H        10.9575292509        3.6546760318       14.8540799995
  O        11.3556999618        3.8329052174       13.9525947498
  H         4.7074599891        2.3786681129       11.3533151944
  O         4.9695567712        1.3803506708       11.5289697101
  H        10.1539077699       17.5794122224        5.4347435358
  H        10.3683035437       16.6409912800        6.8268046205
  O        10.5465289739       17.5691216097        6.3842594304
  H         8.0941009513       -2.4187263974       10.7212222554
  H         7.9087913046       -1.6704534615       12.1217566107
  O         7.3113859405       -2.0524426664       11.3098527166
  H         9.5073923418        2.7074406720       11.4313196962
  O         8.9302396552        2.4773157093       12.2450508105
  H        14.7749674215       11.8297658812       15.0189175738
  H        13.3278401532       11.7654927784       14.1839370259
  O        14.3816770969       11.8905243018       14.0962260893
  H         9.7104942803       10.9314828015       10.8664303650
  O         9.6600040618       11.8558127546       10.4018074993
  H        -0.0205918977        0.8490635479        9.7233625523
  H         1.4556361023        0.1657238103        9.2196899008
  O         0.3722971991        0.1286426886        9.1046420032
  H        10.8346500145       11.7820514587       14.8032635156
  O        11.5539512307       11.0497064812       14.5360986139
  H         7.7836322359        9.8106846609       16.2892662291
  O         8.2185797055        9.1688181428       17.0053674776
  H        11.5841733983        3.1731823719        9.8256603600
  H        11.3188023598        1.5726794643        9.5855735702
  O        11.3082458723        2.3435485763       10.3171535196
  H        10.6543159700       14.8071452024       12.8963448089
  O        10.1243823147       13.8967770212       12.9348087781
  H         2.7652857645       15.0638160470       12.9979505968
  H         6.3261369620       11.7078752946       11.9496595530
  O         2.5596808221       14.7319767868       12.0718914726
  H        -2.5990616725        2.3676219447        5.8474722072
  O        -1.7993344363        1.7194061112        6.0737297150
  H         2.8219409863       13.0743819408       11.7344605049
  O         3.1140467541       12.0078156582       11.7472013661
  H         9.6974165156        5.5794007835        5.3219550297
  O         9.7186472817        5.0661921426        4.3969410516
  H        -2.0958837928       -2.3972028810        9.6251545650
  O        -2.5881202220       -2.3683700385        8.7190328753
  H         1.6270503918        3.6610582270        8.0119512068
  O         2.2913401146        2.8959872575        8.1682867746
  H         3.2022634075       -3.0699700902        9.4826312794
  O         3.8774206969       -2.9977343931        8.6695081736
  H        -0.6610222360       16.3826262899       12.9444190956
  O        -0.9618522251       17.2886231501       12.4551238705
  H         7.2245797216       18.7315542776        6.5992360509
  O         7.1683695098       19.1551754250        5.6062145172
  H        12.3681468670        9.4980033579       10.8165046018
  O        11.7356260629        9.4633239030       11.6365593385
  H         9.6848408006        8.1368095180       17.2245998415
  O        10.4206438735        7.3238939019       17.1452164427
  H         0.1598608416       11.0534921532        9.0054317067
  H         1.5744633957        9.8724792053        7.0424832319
  C        -0.0393785330        9.9113993781        8.6531756605
  C         1.2828507475        9.2353068237        7.9786043175
  O        -0.4317050022        9.2010656066       10.0031992176
  O         2.5511528272        9.3855788286        8.9619528417
  C         0.7161582760        8.8423546005       10.7164214958
  C         2.1165583427        8.9368439659       10.2334019872
  C         0.6103565967        8.4802323887       12.1242508535
  C         3.1723217192        8.3435171961       11.2217033561
  S         2.1813207341        7.9820181664       12.7979309125
  H        -0.9186424764        9.6840429933        7.9689669198
  H         1.2196570030        8.0871563430        7.7789050257
  H         8.6849158122       10.8406296175        6.5018529020
  H         9.8614439841        9.8500692032        4.2265872570
  H         7.6090447660        6.9469613354       13.8336972905
  H        15.9019811808        4.6995655689       11.0300683254
  H        14.1930994852        6.5323316928       11.5387185835
  H         5.7267174739        5.1196596896       14.3229368099
  C         8.2238907220        9.9490934104        5.8596321651
  C         9.2106913122        9.1170685785        4.9315061772
  C         4.6124642160        8.0256938164       10.9439874975
  C        12.0449150025        6.5662037143        7.6740063825
  S         5.3947469716        8.5552713914        9.2309567711
  S        12.9304732138        6.6178182588        6.0204236969
  C         5.5042202067        7.0569161314       11.6235690178
  C        13.0357042010        6.1234753474        8.6738273917
  O         7.5039728464        8.9839350284        6.9237386802
  O         4.9659034886        6.3777649746       12.8056578345
  O        12.6435612117        5.9238794352       10.0242292892
  C        14.5765847503        6.2868996775        6.7482679441
  C         6.9745725247        7.5154965852        9.6622095347
  C        13.7811917694        5.4791642229       11.0910537923
  C         6.0035918547        5.3110213713       13.1953516389
  C        14.4407464960        6.0578831083        8.1523777641
  C         6.8539344534        6.8410247661       11.0494717104
  C        14.9406307851        4.7281052327       10.3237991650
  C         7.4562239639        5.9117535332       13.2329091553
  O        10.3502731065        8.3701432671        5.7152853492
  C         8.3731912357        7.9447348964        7.3767714674
  O         7.9147960162        6.2045446434       11.7310571793
  O        15.5291018851        5.6430182968        9.0337805850
  C         9.7650834924        7.7468737177        6.8834277692
  C         8.1088397957        7.3125695205        8.7601264132
  C        10.6038096435        6.8722810503        7.8139629278
  S         9.6546110142        6.2476835255        9.2580196597
  H         7.3124803713       10.3630914947        5.1799556988
  H         8.6571538756        8.3083573800        4.2707350079
  H        14.5681763107        3.6739282540        9.9015251752
  H         8.2757940574        5.0686495777       13.5604930357
  H        13.2757643850        4.9040790059       11.9348366020
  H         5.8334077874        4.4906619446       12.3265869574
  H        15.5252210308        6.2479460071        6.1044942605
  H        -0.2876061685        8.3944809395       12.7763026931
  O         8.0007240678        9.6412950096       14.0632390650
  O         9.0045996354        8.9828166508       13.1492368219
  H        10.3959683902       13.4727911161       12.0128856309
  H        11.3519703087        4.8376182555       13.7386388938
  H        15.4895324556       13.5479005375       11.0926249762
  H        11.1392898194        7.1237043384       13.5151267468
  H        11.2227565770       14.1662764546        8.4794262999
  H         9.0750941071       14.1107458497        4.8810877988
  H        -2.0181855297       17.3307569278       12.4213145083
  H        10.4477418098        6.8847593643       18.0735946968
  H         5.8952296466        1.4665738669       11.9826644902
  H         9.5121005669        2.9642637431       12.9114424071
  H         7.8935645862        9.5027260267       17.9345197481
  H         8.7176899793        4.7586451329        4.3593142034
  H         3.5332750193       -3.4819248165        7.8301035761
  H        -0.9816544914        1.9219585325        5.4993357923
  H        -1.6714243144       -0.4501684133        6.3399149968
  H        -0.2776846497       -0.5559826998        7.2345355171
  H         6.0185402184        3.2305590055        8.9330476902
  H         3.8866803777        0.5903794468        8.6456073744
  H        -1.8444859693       -2.0624871629        8.0035238184
  H         2.8621188899        2.7050253027        7.3415397648
  H         6.1853946983       19.3330123503        5.5338003763
  H        10.1708931639       11.8231508145        9.4750158483
  H        11.3316935239       10.8239394684       13.5732359616
  H        11.8582117273        8.4999424943       11.9401308342
  H         5.6137082986       12.1608975078        8.3245177144
  H         3.3455494025       15.1367244700       11.5310009126
  H         2.2941306137       11.5228818231       12.0560386063
     165
 i =     9400, time =     4700.000, E =     -5831.4759167894
  H         3.5540679948       -1.1066725082        8.9043314271
  O         3.3267082177       -0.1135750534        9.0184803446
  H         4.3976829154        4.9275029905       10.2911195686
  H         3.4274379489        3.8666767907        9.2498898218
  O         4.4069989805        4.0446510243        9.7188637779
  H         8.5577910716       13.5865833742        6.6515840393
  O         8.4354030571       13.5076631806        5.6202614347
  H         9.9090983378        6.9499279741       12.6352210134
  O        10.8809256725        6.5672295296       12.7690694147
  H         5.2812067613       16.7233456672        7.1447210791
  H         4.3675730846       15.7658617810        5.9885908112
  O         4.5077971149       16.7212542734        6.4099879096
  H        11.9638523935       -7.6753093760       15.9779597448
  H        11.8707831627       -6.2684299816       15.1196966789
  O        12.2506826189       -7.2311753507       15.0702333743
  O        -0.8495796017       -1.2173964693        6.5341337571
  H         7.2020180990        0.1030633161       10.4342032569
  H         8.6832928911        0.7627850681       10.7467776897
  O         7.9254826769        0.7030866477        9.9982644893
  H         6.9611678989       11.5169948396        7.8563430262
  O         6.6487356896       12.4711014357        8.0102615940
  H         4.8476206844       11.1259651822       12.5195685454
  H         7.0710908126        9.8709273178       13.2291973575
  O         5.9397844017       11.1022052006       12.4906477136
  H         6.8336074590        1.8749861360        9.1287030950
  O         6.4264832410        2.4442348408        8.3863242483
  H         9.4032066409       14.9296678233        8.5631160200
  O        10.4743920403       15.1437796197        8.4090949163
  H        14.7130236933       12.2254415614       12.3934375722
  O        14.8584722217       12.5730909347       11.3903107097
  H        11.5400438373        3.4002841166       14.8870044712
  O        11.5021772218        3.6479779586       13.8456494139
  H         4.5267503504        2.0649460253       10.9218891480
  O         4.9434546576        1.3569227662       11.5916280014
  H         9.8226477602       17.8853795331        5.4795550228
  H        10.1956439731       16.7136458981        6.6502833091
  O        10.5145011086       17.6172143928        6.2276277076
  H         8.1443555546       -2.4127103513       10.7521546705
  H         7.7676382124       -1.7059523975       12.2562923692
  O         7.3732243029       -1.9523409271       11.2593174566
  H         9.3479120158        2.8257996457       11.4342335948
  O         8.7798599853        2.3602377207       12.2136398869
  H        14.9774351371       11.6140225599       14.9242598885
  H        13.4227497022       11.7336090362       14.3348291288
  O        14.4017454345       12.0578759116       14.1677899413
  H        10.1230920553       10.8213299344       10.9709195143
  O         9.8959025186       11.6664090125       10.4286019187
  H         0.0389408881        0.9205173481        9.5592550811
  H         1.5298830790        0.3511177019        8.9341925365
  O         0.4804538035        0.0428247355        9.1554288837
  H        11.0834833208       11.9128906863       14.6443008838
  O        11.7408848481       11.1396786635       14.5724256524
  H         8.3279463668        9.6985929288       16.1018221909
  O         8.2778112228        9.0767229923       16.9327552021
  H        11.6222155827        3.3966446050        9.6703279682
  H        11.1065834262        1.7453164914        9.6161513023
  O        11.3490047320        2.5141432326       10.2868218330
  H        10.0436076855       14.6981484769       12.7650660769
  O        10.0883505190       13.6748485939       12.9730886763
  H         3.1606055384       15.5230750068       12.4867573009
  H         6.2651390495       11.8008948642       11.8180517791
  O         2.6334397055       14.7736125619       11.9658372560
  H        -2.8211574784        1.9735717745        6.1756572606
  O        -1.8350006623        1.6303816806        6.0433720454
  H         3.2233257286       12.8416918593       12.1913931403
  O         3.1203261191       11.8932501600       11.6914493236
  H         9.9167581889        5.2660644786        5.4904628666
  O         9.7078792359        5.0556173832        4.4980430942
  H        -1.7580462450       -1.9211626092        9.4214998913
  O        -2.4871294280       -2.2554952314        8.7596653568
  H         1.6614471201        3.1882169508        7.6691712793
  O         2.4777202596        2.8412067108        8.2130591114
  H         3.7198399157       -3.1404160835        9.8725665061
  O         3.7293315780       -3.0037949257        8.8311265844
  H        -0.5466862609       16.3296320823       12.1721352564
  O        -0.8238833606       17.2341735031       12.5588332560
  H         7.5536884448       18.6943709415        6.5856997827
  O         7.0574506441       19.1357967425        5.8208455467
  H        12.2880992102        9.6535555154       10.8716876344
  O        11.6271967756        9.3933991865       11.6358949109
  H         9.5961984476        8.0495835108       17.0047876678
  O        10.3824179396        7.3552109297       17.1480598237
  H         0.3003698502       11.1243888732        8.9647455833
  H         1.5867221049        9.7050161448        7.0306887975
  C        -0.0508928834       10.0241948151        8.5648623806
  C         1.1861361692        9.2230755108        7.9918526014
  O        -0.4554045159        9.2021508839        9.8773084070
  O         2.4634059364        9.3327423601        8.8690893334
  C         0.6822192679        9.0357330550       10.7548014904
  C         2.1112453464        8.9109112614       10.1990960433
  C         0.5137636038        8.4756043375       12.1055897548
  C         3.1461821173        8.3584143730       11.2040128526
  S         2.1804412978        7.9530821183       12.8627343116
  H        -0.9894757035        9.9321466972        7.9157661185
  H         1.0063810238        8.0781306312        7.9192953474
  H         8.6526092789       10.8127603768        6.4512936375
  H        10.0652223628        9.9896014239        4.3573134330
  H         7.6593624314        6.9122600613       13.6683176869
  H        15.8130418175        4.6170498824       11.0320925109
  H        14.0221652751        6.5990722746       11.4447964425
  H         5.8081094429        5.1092396701       14.4997430040
  C         8.1641390165        9.9828733625        5.7786620262
  C         9.2704187657        9.2111708500        4.8425512803
  C         4.5011754055        8.0378597387       10.8873977981
  C        12.0551020184        6.4751891726        7.5994426507
  S         5.5141098697        8.5733072177        9.2998942605
  S        12.9640228388        6.7070205114        5.9275948102
  C         5.4007012666        7.0945323567       11.6855808726
  C        12.9926361484        6.1331343119        8.6842232637
  O         7.5025406529        9.0397511402        6.8841071759
  O         5.0319339729        6.2768288239       12.8443992964
  O        12.5683652240        6.0071148864       10.0062951807
  C        14.5440062914        6.0710908494        6.7685207927
  C         6.9495356023        7.4607360391        9.6620859079
  C        13.7636723969        5.5514237001       10.9228392763
  C         6.1222348578        5.1886051628       13.3667366127
  C        14.4194110177        5.9335775611        8.1944291272
  C         6.7778642652        6.9295595126       11.0915500521
  C        14.9947691556        4.8101087884       10.1846109594
  C         7.5738674871        5.8175918776       13.1918517179
  O        10.2271293248        8.3150442205        5.7356066292
  C         8.4105631565        8.1041049064        7.4926216170
  O         7.8819951936        6.3040276952       11.6889759816
  O        15.5639212719        5.7643588273        9.1778580361
  C         9.7335441537        7.7805675811        6.9172473979
  C         8.0489241115        7.2908880880        8.7304292442
  C        10.5805290753        6.8378772712        7.7578729763
  S         9.5044419811        6.2533376420        9.2828927005
  H         7.2482572560       10.4000415565        5.1112431559
  H         8.8183997698        8.4939465581        4.0208964362
  H        14.6112610704        3.7945480418        9.6977377301
  H         8.5253884187        5.1229439350       13.4802287324
  H        13.4354082442        4.8417626879       11.7270644388
  H         6.0264141567        4.2929464451       12.5706227149
  H        15.4802729805        5.9302233479        6.1244494020
  H        -0.4161062017        8.5081831314       12.7533190317
  O         8.0003298539        9.7428222572       13.8375277550
  O         9.0514974580        9.1532537896       13.0974918829
  H        10.1885117801       13.2448789100       12.0083978167
  H        11.1727570665        4.6243239430       13.7044380162
  H        15.3916398489       13.4225965487       11.3956245318
  H        11.1923902760        6.9589788415       13.6823808334
  H        10.9125560787       14.2832784450        8.8065355194
  H         9.1429034336       14.0688103967        5.1448517868
  H        -1.7997700656       17.4288231685       12.2953926044
  H        10.4892635355        7.3666527309       18.1817587236
  H         5.8853948110        1.7769049476       11.6608012841
  H         9.5063990444        2.5338838860       12.9736816852
  H         7.4934965495        9.4732675740       17.5043303470
  H         8.6611668860        5.1397162073        4.3855735343
  H         3.0915076023       -3.7008359206        8.4297453755
  H        -1.4918980222        2.2444337042        5.2582670308
  H        -1.0898898874       -0.4627161772        5.8944881635
  H        -0.4741282870       -0.7279406499        7.3798531100
  H         5.8047208366        3.0302337038        8.9447979853
  H         4.0786842221        0.5602705229        8.7448695606
  H        -2.1866099189       -1.8944215748        7.7922560309
  H         3.0320974149        2.2759620156        7.5858093247
  H         6.1305896123       18.5498243623        5.9138310675
  H        10.5063707732       11.7287586610        9.6492197210
  H        11.4681839795       10.6647921215       13.6535965943
  H        11.4359909867        8.3553758716       11.4216602598
  H         5.7518061825       12.4148989562        8.6110629923
  H         2.9885374839       14.8230904726       10.9880466228
  H         2.0796020231       11.6981213432       11.5972637098
     165
 i =     9450, time =     4725.000, E =     -5831.4838766353
  H         3.1816965482       -1.0222598231        8.8184780541
  O         3.4026372900       -0.0712019701        9.1525204269
  H         4.4759946755        4.9322059664       10.0591406200
  H         3.5582153066        3.7819630887        9.1024523723
  O         4.3521934592        3.9369809785        9.8620560551
  H         7.9675883910       13.4295493527        6.7096770352
  O         8.3439928208       13.5703399780        5.7612550049
  H         9.9456818230        7.0969803788       13.0035444440
  O        10.7838825928        6.5374995197       12.9645696338
  H         5.3756088694       16.8818988104        7.1927056696
  H         4.6941460792       15.7986364075        5.9819231778
  O         4.5455435027       16.6399816888        6.5568161334
  H        11.7555093141       -7.5818716904       15.7007212499
  H        12.0510589904       -6.1115406766       15.0961711857
  O        12.3529188686       -7.0985698930       14.9537664247
  O        -0.7961539921       -1.2855295507        6.4835042442
  H         7.7470770907       -0.2824464713       10.4137907338
  H         8.4828109152        1.2287771492       10.6813221478
  O         7.9010401166        0.7194031310       10.0173240912
  H         7.0052796855       11.4515565265        8.2372462090
  O         6.8125734497       12.4852893349        8.1677957897
  H         4.9544281974       10.8997943338       12.5875078254
  H         7.2929377548       10.5734521805       12.9662994950
  O         5.9862085086       10.9760661396       12.4368738187
  H         6.8892693773        1.9064074012        8.9732535542
  O         6.3398435229        2.4754558542        8.3435073851
  H         9.4892235869       15.0825616086        8.9912852838
  O        10.3537940215       15.3081428486        8.4425341715
  H        14.5300422792       12.2581157689       12.3697613185
  O        14.7663056277       12.4927074969       11.3509466448
  H        12.4322074634        3.6993047652       14.2063589640
  O        11.5623899136        3.4325187054       13.7215347043
  H         4.7427307607        2.0110076524       10.7668953256
  O         4.9940735433        1.4614040875       11.6049540708
  H        10.1322719020       18.1244244462        5.2395902533
  H         9.5667908335       17.0452807509        6.4101727985
  O        10.3841375539       17.6549235736        6.1591645801
  H         7.7917963373       -2.4268619488       10.4261699743
  H         8.1587441935       -1.8162242344       11.9881473026
  O         7.4814330802       -1.7754021016       11.2133133056
  H         9.4243799114        2.8923435344       11.5873476358
  O         8.7444353957        2.3032670327       12.2190362134
  H        15.2790057580       11.5723328158       14.3661951691
  H        13.6300435842       11.7047825211       14.6579370131
  O        14.4523504867       12.2125834634       14.2791950069
  H        10.6346191138       10.6399920743       10.8164243547
  O        10.1792244748       11.4855726245       10.4649109057
  H         0.0579989492        0.8836036366        9.0644735953
  H         1.4966885128        0.1742353159        8.8514284614
  O         0.5126908246       -0.0423449664        9.1928846832
  H        11.4283846288       12.0715234129       14.2063404373
  O        11.8412898156       11.1642484541       14.5507798435
  H         8.4027743760        9.5251897908       15.8905915234
  O         8.2353150329        9.0935028560       16.8059241009
  H        11.4303025842        3.5217254298        9.6718392288
  H        11.1156431687        1.8886791690        9.5518654205
  O        11.3630123182        2.6909685018       10.2337351864
  H         9.9775566004       14.4373226518       12.7990895558
  O         9.9794830067       13.4212932386       12.9729536351
  H         3.6371629707       15.1311250309       12.0116050195
  H         6.1771557843       11.9004706258       11.9406894390
  O         2.6362787206       14.7516419147       11.8754213206
  H        -2.7777100741        1.3284906060        6.1267655929
  O        -1.7753276963        1.5683492236        5.9744841765
  H         3.1231353358       12.8380839314       11.9290346281
  O         3.1042324656       11.7874246132       11.6728817975
  H        10.2416429618        5.3612494262        5.4423796293
  O         9.6778865779        5.0545158218        4.6180778215
  H        -1.6563862174       -2.0427923939        9.5135649581
  O        -2.4608312710       -2.1020853353        8.8172556229
  H         1.8229229596        2.9400751588        7.5092582037
  O         2.5552970713        2.7469850352        8.2095911544
  H         3.6519845586       -2.9854782564       10.1202298399
  O         3.6438537158       -2.9355782938        9.0696300491
  H        -0.3821340348       16.5555228985       11.8449578863
  O        -0.6941107495       17.1818921323       12.5898515089
  H         7.3270008171       18.7834910064        6.9903990547
  O         6.9414093796       19.0963106839        6.0462019299
  H        12.5430227162        9.1042432915       11.3798310904
  O        11.5407000912        9.3698939409       11.5863830597
  H         9.4741823479        7.6052285573       17.1897332854
  O        10.4126754396        7.2601331208       17.2438393653
  H         0.4356869457       11.1684277081        8.9332309944
  H         1.6245908628        9.6920808917        6.8927648615
  C        -0.0248907868       10.0885578449        8.5654676912
  C         1.1129723106        9.2448023229        7.8023183523
  O        -0.5130733042        9.3359423640        9.8526906259
  O         2.3599066232        9.2087396221        8.8428821022
  C         0.6032221505        8.9359084759       10.7454853964
  C         2.0294082959        8.9854037309       10.2152207211
  C         0.5889813500        8.6017423184       12.1902683201
  C         3.0857253330        8.3339682485       11.1752209419
  S         2.2019322958        7.9553189661       12.8063724949
  H        -1.0220238405       10.0854046005        7.9832391551
  H         0.7783811699        8.1395537269        7.7160284777
  H         8.7548596460       10.8160063947        6.4571313221
  H         9.8179694300       10.0116064559        4.2520419879
  H         7.9291821141        6.8507952356       13.8074153508
  H        15.9197025911        4.6911091329       10.9154737266
  H        14.0262061102        6.5965944032       11.5784892346
  H         5.9030259995        5.1000616074       14.4568297295
  C         8.2234156062        9.9897920848        5.8426112823
  C         9.2247875934        9.1815440096        4.9090416709
  C         4.4284034105        7.8936488079       10.8972097227
  C        11.9695001618        6.5051439777        7.5490887182
  S         5.4356974757        8.6020156727        9.4058809691
  S        13.0305489804        6.7149403671        5.8898657850
  C         5.4126577106        7.0188131357       11.7392886471
  C        12.9119633243        6.1188569567        8.6237084249
  O         7.4561266295        9.0523087310        6.8207622147
  O         5.0596195379        6.3061387687       12.9054930087
  O        12.5488865011        5.9492854290       10.0018714903
  C        14.5427172023        6.0207874731        6.6945358421
  C         6.9440751328        7.5803999542        9.7335310548
  C        13.6802345059        5.5918737345       11.0419885012
  C         6.1351574476        5.2445300683       13.3104943224
  C        14.3739983347        5.9748164545        8.1215192535
  C         6.8123744099        6.9185866982       11.0964338086
  C        14.9534964245        4.8134966278       10.2467948304
  C         7.6498940840        5.8567040151       13.1693917077
  O        10.2851738746        8.3324397675        5.7138492884
  C         8.3778612514        8.1661384352        7.5408246911
  O         7.8609060638        6.1761571986       11.7190137100
  O        15.4640451216        5.7957398335        9.0270420143
  C         9.7007430524        7.7761387344        6.9065881786
  C         8.0705146977        7.4802019964        8.8349254102
  C        10.4819039542        6.8441725576        7.7671794422
  S         9.4963419368        6.2698780207        9.2238767006
  H         7.3780521066       10.3751988708        5.0848179863
  H         8.6497730438        8.4126460104        4.2363627565
  H        14.6410734803        3.8403969350        9.6882555133
  H         8.4191409510        4.9409199687       13.3533962588
  H        13.1906656649        4.9676842602       11.8318479877
  H         6.1280941480        4.3368729877       12.5220985511
  H        15.4872131573        5.9908092892        6.0479052062
  H        -0.3414735025        8.5850275466       12.8500264194
  O         7.9349215333        9.8339747794       13.6457024411
  O         9.0588126605        9.3481963157       12.9908654285
  H        10.4215962305       13.0323476816       12.1098151779
  H        11.2155160058        4.4024505736       13.3622819546
  H        15.1624884613       13.4698012256       11.2360130736
  H        11.4981447153        7.1497609067       13.4172129943
  H        10.9961966106       14.4730118186        8.4812884554
  H         9.3405305978       13.8925794957        5.7956926711
  H        -1.6959857144       17.3535999522       12.4700490755
  H        10.8571155715        7.6399722321       18.0953206468
  H         6.0381369882        1.6373931957       11.6811178402
  H         9.4514857571        2.1742949371       13.0439913757
  H         7.2869151515        9.3876062658       17.0075205824
  H         8.6976698737        4.8134405326        4.8658892844
  H         3.2862758871       -3.8974104770        8.7985460370
  H        -1.8423402985        2.3769732996        5.3565882297
  H        -1.2405814953       -0.4761357301        6.0475090016
  H        -0.0836863419       -0.8638395134        7.1610226074
  H         5.9322297525        3.2319665702        8.8606571522
  H         4.3438930364        0.1834868939        8.7761713608
  H        -1.9744719472       -1.9790001507        7.8677091302
  H         3.2546011273        2.2864790925        7.5946674157
  H         6.5037005944       18.2340326323        5.7297026504
  H        10.9547204095       12.0859924800       10.0574026705
  H        11.6431218280       10.5307199456       13.7292501977
  H        11.1326846896        8.3733819497       11.4364997691
  H         5.7899081532       12.5888386933        8.1765505928
  H         2.4111010272       14.9518222116       10.8656478571
  H         2.0334987895       11.5348234720       11.5988393058
     165
 i =     9500, time =     4750.000, E =     -5831.4928783342
  H         3.7797234212       -1.1359425834        9.0250736618
  O         3.4812877754       -0.1100473009        9.1475058495
  H         4.4814667155        4.9632451951        9.8812930821
  H         3.5581220571        3.5114832868        9.3737036564
  O         4.3463318029        3.9260065571       10.0065848359
  H         7.4772427678       13.1714449832        6.3947882224
  O         8.2933832175       13.6174806601        5.9163263292
  H         9.8690020716        7.0285314928       13.4252399938
  O        10.7474958639        6.5342051415       13.0843171011
  H         5.4246251247       16.7688982509        7.2087296139
  H         4.8350161991       15.6905601583        6.0721474904
  O         4.5972885138       16.5345254531        6.5943308738
  H        11.8509454296       -7.1459252415       15.7572329332
  H        12.5143029779       -5.9142573262       14.9896245874
  O        12.4173446868       -6.9607242671       14.8821946361
  O        -0.7411589852       -1.3578975838        6.4821526317
  H         7.6710702286       -0.3214305612       10.2631618708
  H         8.1598318257        1.2720776531       10.8392536513
  O         7.8860680641        0.7266579353        9.9830648906
  H         7.1667771972       11.4439223700        8.2468003323
  O         6.9398066460       12.4474331349        8.3628539637
  H         5.0042447075       10.6945931048       12.5202049403
  H         7.1330940132       10.2475515911       13.0614765865
  O         5.9449085048       10.9622602142       12.2319240854
  H         7.0342430545        1.8755277734        8.9050273047
  O         6.3717527669        2.5051319705        8.4406613519
  H         9.5778939853       15.4799549509        9.1718637287
  O        10.3065796919       15.4707393348        8.4584487333
  H        14.3597298045       12.5771190305       12.2509032118
  O        14.7165724004       12.4396180695       11.2630201856
  H        12.6111568769        3.3946425022       13.8799404872
  O        11.6240322321        3.2841210809       13.5450837537
  H         5.0861283654        2.6004827835       11.4236120437
  O         5.0901727144        1.5722354837       11.6530034480
  H        10.2179732782       18.3025634149        5.3381384391
  H         9.2615473003       17.4781146287        6.3095533344
  O        10.2713130423       17.6186053614        6.1272700904
  H         7.4697554823       -2.2729346544       10.2864797517
  H         8.5036400467       -1.7855185219       11.5438139886
  O         7.5728988165       -1.7136276102       11.1803223819
  H         9.7819158035        2.6654472782       11.8794921812
  O         8.8500609297        2.3487901757       12.2619411061
  H        15.4253661760       11.8227607780       14.5630102694
  H        13.7366785159       11.7248031768       14.4117454489
  O        14.5953765930       12.3425453410       14.3428044056
  H        10.6872133919       10.5421090947       10.7547297297
  O        10.4640855127       11.5262855744       10.4776895813
  H        -0.1712318339        0.4981231335        8.7382649749
  H         1.3984645009        0.3764390716        8.9810089417
  O         0.5329810707       -0.0925067178        9.1851957470
  H        11.1723014336       11.9431278188       14.4944939366
  O        11.8664643742       11.1320061933       14.4429138293
  H         8.2699903552        9.3489769670       15.6239936683
  O         8.1579238104        9.1540297221       16.6529279023
  H        11.3212667470        3.7414570359        9.6497549937
  H        11.0757362501        2.1071743332        9.4415911690
  O        11.3393107549        2.8445907248       10.1678555467
  H        10.6005917753       13.9018584818       12.9643057770
  O         9.8754733418       13.1412649381       12.9181560284
  H         3.5597260201       15.0639123667       11.8876968708
  H         6.0082432881       12.0391527872       12.2267098672
  O         2.6300107816       14.6209507781       11.8988966983
  H        -2.6299827825        1.7629344135        6.4302147509
  O        -1.7605102541        1.4722295676        5.9397686763
  H         2.5600198272       12.8002409252       11.8501540931
  O         3.0067315917       11.8020320368       11.8388781815
  H        10.2145523182        5.8347511799        4.9661013721
  O         9.5951536238        5.0552244369        4.7438248847
  H        -1.9273273312       -2.2038639889        9.7712809771
  O        -2.4462663806       -1.9479018924        8.9001979617
  H         2.1926643873        3.4332357833        7.5869570609
  O         2.5013697298        2.6213924008        8.1544947187
  H         3.2535280601       -3.2621396434       10.0575418163
  O         3.6537229455       -2.8867570223        9.1379496606
  H        -0.0070118040       16.5537259814       11.9692240815
  O        -0.6139524682       17.1925715540       12.5740559139
  H         6.6988644489       18.6771591574        7.1294337475
  O         6.9290991350       19.1156231484        6.1941901012
  H        12.3230638869        8.9585724542       10.9141956548
  O        11.5880998090        9.2317480134       11.5952708436
  H         9.6263824685        7.6431300121       17.1269638707
  O        10.5112518114        7.1128587714       17.3290891972
  H         0.3978916648       11.2106709303        9.0061903668
  H         1.4111520165        9.9778773063        7.0406834757
  C        -0.0683447148       10.1360424825        8.6665797215
  C         1.0851108137        9.2973763987        7.8949546386
  O        -0.5048222124        9.4216140588        9.9909030708
  O         2.3728167950        9.1051641421        8.7565787377
  C         0.6492469291        9.0297735749       10.7459842025
  C         2.0124251636        8.7051497605       10.1016171610
  C         0.5563061187        8.6813370038       12.1409551243
  C         3.0230961258        8.2418620541       11.0910396865
  S         2.1927473521        7.9988504842       12.7391229444
  H        -1.0223884349       10.1929315489        7.9898018582
  H         0.6886826999        8.2707927108        7.5405672525
  H         9.0691330558       10.5922766396        6.5259566702
  H         9.6985338940        9.7407639686        4.0771729104
  H         7.5681950792        6.8595973751       13.8212463203
  H        15.7908823401        4.9550486465       11.0324048001
  H        14.0190491402        6.5698675117       11.5401187428
  H         5.9158124336        5.0364667305       14.4591303743
  C         8.2705118803       10.0599727974        5.9218592056
  C         9.1787633951        9.0573543321        4.9150066005
  C         4.4738538981        7.8824167070       10.9085771517
  C        12.0010760473        6.5751461806        7.5204259640
  S         5.2707428138        8.6163033278        9.4606725235
  S        12.9192723475        6.6860262018        5.8760151327
  C         5.4008050490        6.9542167016       11.7257383239
  C        12.8941731883        6.0935866758        8.5877023480
  O         7.4051887603        9.0796070982        6.8919635832
  O         5.0535980085        6.4496362066       12.9694855779
  O        12.4916603278        5.8604320889        9.9233523693
  C        14.5058353174        6.1975560734        6.7091512730
  C         7.0089502519        7.7240604623        9.8646136202
  C        13.6979695927        5.6012658037       10.9645448630
  C         6.0526287080        5.2397871733       13.2874035733
  C        14.3346788033        5.9260815140        8.1134195718
  C         6.8481033797        6.8642948911       11.0498873942
  C        14.8691740345        4.9246235318       10.2947171745
  C         7.5772192963        5.8248559514       13.2249980572
  O        10.2723978578        8.4196736646        5.7394428398
  C         8.3306549854        8.1033480055        7.4750476377
  O         7.9059105851        6.0874801205       11.6105940656
  O        15.3554450993        5.6253312510        9.0418662978
  C         9.7367036373        7.8263187626        6.9172169096
  C         8.1572977276        7.6171758087        8.8539035595
  C        10.5541664703        6.8964027485        7.6695825259
  S         9.5539680352        6.3237368341        9.1910853849
  H         7.4169393150       10.6744528927        5.3817396768
  H         8.4980820041        8.2170613865        4.4755947949
  H        14.6641782716        3.8592663459        9.9345906763
  H         8.4172227091        5.0339230112       13.5168160171
  H        13.2306204737        4.9069428537       11.7064569617
  H         5.9226127514        4.3667472544       12.5148811404
  H        15.4457205517        6.0317294292        6.0728432320
  H        -0.4107244116        8.7244550961       12.7688576713
  O         7.9173568039        9.8375012264       13.6782261569
  O         9.0878656680        9.5316237396       12.7865985482
  H        10.3253428385       12.5378975481       12.1970442222
  H        11.4091210560        4.2910111074       13.3303002872
  H        15.0216367790       13.3568842272       10.8244116061
  H        11.5133334794        6.8348962580       13.7757310368
  H        11.0366861747       14.7454231270        8.7017537173
  H         8.8435121827       14.1172397130        6.6329176072
  H        -1.6179615759       16.9274700916       12.3335308027
  H        11.1210804116        7.6580540316       17.9308867263
  H         5.9696232099        1.1845763438       11.2961269131
  H         9.0991999309        2.1607847698       13.2199065759
  H         7.1123380502        9.0074366185       16.7160840135
  H         8.9290112340        4.7721482962        5.4754385317
  H         3.5152584939       -3.6516372350        8.4805285915
  H        -1.5498127025        2.2046774237        5.2355297074
  H        -1.0217436700       -0.4255310428        5.9892187549
  H         0.0689974077       -1.1131783871        7.0673620389
  H         5.5657684031        2.8658716774        8.9692469619
  H         4.0558177735        0.4672619482        8.5490821588
  H        -1.7421388441       -1.7010077028        8.1412685777
  H         2.9544752410        2.1102321001        7.3498901388
  H         6.4298681871       18.5532740365        5.4818040791
  H        10.8089632393       11.6450347936        9.4550727035
  H        11.5951250100       10.6999349433       13.5565578982
  H        11.3113245514        8.3007033082       11.9136769854
  H         5.9278492574       12.4722601764        8.5524990295
  H         2.1364111052       15.1040658920       11.1341352202
  H         2.2103331469       11.1507065167       11.9115687857
     165
 i =     9550, time =     4775.000, E =     -5831.5015273148
  H         3.5600205996       -1.1122596496        8.9477022531
  O         3.5652076547       -0.0406933150        9.0852590284
  H         4.2580341921        4.7458875145        9.4931258263
  H         3.6502981321        3.2246488680        9.8909426946
  O         4.3398529470        3.9535486278       10.1528823798
  H         7.4093728720       13.2635333615        6.5365626990
  O         8.2505731470       13.6772609402        6.1040889553
  H         9.8123320886        6.8619224846       13.3216721704
  O        10.7766209017        6.5443452603       13.1825598396
  H         5.3794381860       16.5567297553        7.2343279309
  H         5.0030291352       15.6279315922        5.9022930953
  O         4.6401132100       16.3712107155        6.5563423726
  H        12.1161799094       -7.0246993178       15.8525222770
  H        12.0304606889       -5.9317874964       14.7266542580
  O        12.5125286008       -6.8402922332       14.9050454104
  O        -0.6632631711       -1.4394652310        6.5319082868
  H         7.4194159242       -0.0174788888       10.4746705656
  H         8.2334870905        1.4053609005       10.8603801179
  O         7.8946566501        0.8227739165       10.0300726592
  H         7.3030352435       11.4183723159        8.2480467524
  O         6.9634506813       12.3251255285        8.5935761481
  H         4.8482454208       11.2378592028       12.2446952727
  H         7.0065511371       10.1532976916       13.1445678335
  O         5.8804598635       10.9688397028       12.0213048020
  H         7.0455252133        1.7622946634        8.9346505977
  O         6.4057102238        2.5096786935        8.5963537309
  H         9.3574174828       15.5250745530        8.7898539551
  O        10.3518900370       15.6141653609        8.4914953191
  H        14.8373508335       12.6921084662       12.1385344500
  O        14.6555063673       12.4459994916       11.1304537618
  H        12.4154285232        3.0151238104       14.0719415298
  O        11.6902256932        3.1805997809       13.3411851794
  H         5.1264611394        2.6225953269       11.7367620642
  O         5.1898083109        1.6043222386       11.7739998272
  H        10.0339727828       18.5185511778        5.7809651054
  H         9.3019989174       17.3114165182        6.4230867080
  O        10.2620898638       17.5642264911        6.1264923251
  H         7.9150196928       -2.3259788495       10.3666355726
  H         8.2174597598       -1.7770939110       11.9314453785
  O         7.5567556511       -1.7417855842       11.1185792918
  H         9.9960833313        2.5405061309       12.0891060006
  O         9.0139753225        2.4439177537       12.2758576732
  H        15.2764195589       12.0521711940       15.1676673743
  H        13.7880594703       12.0373003878       14.3976422004
  O        14.7431932765       12.4705986894       14.3261193502
  H        10.5368477799       10.5416530855       10.4304177198
  O        10.6348061247       11.6246950061       10.4557849531
  H        -0.1664037903        0.5151414421        8.8091133657
  H         1.4071948245        0.1497983202        8.7667419482
  O         0.5313841875       -0.1462826193        9.1985352954
  H        11.0251172568       11.2499801863       14.7694264875
  O        11.8808879214       11.0489764028       14.2738390400
  H         7.9524469809        9.5041666656       15.5261196955
  O         8.1097754792        9.1545677707       16.5077652628
  H        11.2301372134        3.9809690794        9.7861054062
  H        10.9654498034        2.3742496789        9.2926701457
  O        11.2979345853        2.9413709343       10.0893483500
  H        10.5575516176       13.5633782356       13.0731055755
  O         9.9058950486       12.8133946660       12.8264574904
  H         3.3386612145       15.1775881289       11.8182363422
  H         6.4215313621       11.8483989237       11.8302949934
  O         2.5666446237       14.5314083024       12.0122969431
  H        -2.8028781277        1.5006248074        5.8758297823
  O        -1.7540884496        1.4201035823        5.9952499670
  H         2.9043876195       12.8036173289       12.2274689888
  O         2.8623398805       11.7438405076       12.0356797004
  H        10.1656444613        5.8210692127        4.6369782647
  O         9.4481669893        5.1221698700        4.8483552010
  H        -1.8317097698       -2.1068992013        9.7303687171
  O        -2.4977169052       -1.7949823937        8.9944478901
  H         2.0236195251        3.5272891793        7.8116240551
  O         2.3577886592        2.5670244554        8.0932825030
  H         3.4373943676       -3.2014002415       10.0734236233
  O         3.7678147887       -2.9252499762        9.0962110004
  H         0.1461509707       16.5168138194       12.6960881940
  O        -0.5760838414       17.2227392608       12.5009344099
  H         6.7344288885       18.5967360300        7.0487481473
  O         6.9932100337       19.2097510737        6.2670585502
  H        12.2975981681        8.8312157133       10.8175606315
  O        11.7330359984        9.0033799864       11.6513331285
  H         9.8462547507        7.7241888593       17.0606814056
  O        10.6412847644        7.0568113846       17.3381933727
  H         0.3396016659       11.3442361104        9.1290544464
  H         1.2920739050       10.0177590776        7.0103993000
  C        -0.0994279805       10.2776443263        8.7611361154
  C         1.0167735755        9.3922900247        7.9250758446
  O        -0.4755317199        9.4715744122       10.0406070980
  O         2.3406113952        8.9754640610        8.6987037994
  C         0.6944449339        8.9755260984       10.6993380702
  C         2.0416966594        8.6599625888       10.0921901770
  C         0.6330898175        8.7286724121       12.1180452112
  C         2.9463502609        8.0242504147       11.0706314301
  S         2.1554311286        8.0118613434       12.7870460205
  H        -1.0274951762       10.3667632920        8.0424075048
  H         0.4749229305        8.4192416261        7.6219921024
  H         9.1213652609       10.5979234973        6.4621489175
  H         9.4373484615        9.7574594863        3.9815892099
  H         7.5269137180        6.7210133083       13.7532482039
  H        15.8261984004        4.8409780433       11.0665248357
  H        13.8589622800        6.7524843080       11.1778145655
  H         5.8176569545        4.9124194530       14.4768485088
  C         8.2689021873       10.0458923011        5.9451864324
  C         9.0004162001        9.1022545469        4.8812432126
  C         4.4567766141        7.8550202472       10.8840473439
  C        11.9217624562        6.5455920196        7.5415591950
  S         5.3628486876        8.5882598061        9.3781833452
  S        12.8006245332        6.6977329798        5.8777090374
  C         5.4465902188        7.0877944658       11.7328776421
  C        12.8824782162        6.0688603414        8.5939850333
  O         7.5071895087        9.1852326624        6.9580540843
  O         5.0707858091        6.4678651134       12.9423650969
  O        12.3596225512        5.7684439648        9.8688128483
  C        14.4354393658        6.2740814189        6.6970202866
  C         6.9212585521        7.6606487773        9.7836972320
  C        13.5305968622        5.6631517571       10.9053968114
  C         5.9506438111        5.3049733622       13.3548872911
  C        14.3526542241        5.8696606195        8.0977800472
  C         6.7846137966        6.9850341132       11.0616449737
  C        14.8984446326        4.8096684409       10.3629146816
  C         7.4926740164        5.7499044348       13.1031999556
  O        10.2222936765        8.4756838380        5.6917117854
  C         8.4031584160        8.2487817080        7.5582038337
  O         7.7362832354        6.0972505007       11.6376967437
  O        15.4967800533        5.5130838386        8.9845917141
  C         9.7012274520        7.8723137640        6.9051558275
  C         8.1159300450        7.4820266087        8.8008713129
  C        10.5142042992        6.9942755577        7.7337657910
  S         9.6181875391        6.4183392264        9.2586209474
  H         7.3921281859       10.6498327117        5.4249269115
  H         8.2435926682        8.2801897801        4.5558305051
  H        14.6275993039        3.7346168808       10.0753008738
  H         8.2817403374        4.9225677896       13.3876450294
  H        13.0224941135        5.2236775130       11.8147199827
  H         5.7969407103        4.4787661682       12.5440456750
  H        15.4416710619        6.3273727282        6.1447457319
  H        -0.1989635495        8.9486731404       12.9035936605
  O         7.9902408012        9.7604254985       13.6777321337
  O         8.9937790895        9.7194677054       12.6332543616
  H        10.3482337482       12.4048357971       11.9694032079
  H        11.3712812583        4.0959206716       13.6668553116
  H        15.1895551744       13.1396998565       10.6209988697
  H        11.4251507374        7.1314108156       13.8691667212
  H        10.8652624512       14.8637201943        8.9477275411
  H         8.5673733158       14.4475535550        6.7261739721
  H        -1.1603776339       16.7938098687       11.7327732362
  H        10.9513398040        7.2505029219       18.3385069086
  H         5.5571892943        1.3411927790       10.8257490770
  H         8.9720728272        1.9053098529       13.1642315982
  H         7.2511178692        8.6115081089       16.6958674562
  H         8.6340797232        5.4269733317        5.3948794719
  H         3.1939417431       -3.6505764197        8.5881596772
  H        -1.3807911681        1.6274635130        5.0427259515
  H        -1.1696865532       -0.5039763570        6.2747370571
  H         0.2899577268       -1.0818380430        6.7761576624
  H         5.8779755817        3.1517248061        9.2760657240
  H         3.8697652089        0.2864007927        8.0977583350
  H        -1.9247287842       -1.7741308039        8.1019565328
  H         3.2584861906        2.5460991126        7.4770896188
  H         6.2396362888       19.0974280000        5.5210353707
  H        11.3438086411       11.8909434854        9.7541439960
  H        11.4937394421       10.8293862277       13.3104160548
  H        11.3391490953        8.0920057730       11.8255011747
  H         6.0887380212       12.0245928877        9.1411960763
  H         2.1943302372       14.4036311129       11.0645544655
  H         1.8643170274       11.5705692012       12.2246837454
     165
 i =     9600, time =     4800.000, E =     -5831.4989660624
  H         3.7584306759       -0.9959056329        8.8635926184
  O         3.6049719248        0.0195831072        8.9852127480
  H         3.9545417009        4.8579782484        9.8227274038
  H         3.7214244843        3.2472114602        9.9424220516
  O         4.3006840725        4.0076294823       10.2620120509
  H         7.7795491520       13.5956177302        7.2640675183
  O         8.1609913932       13.7601497428        6.3087051670
  H         9.9551433203        7.0120312212       13.1470377636
  O        10.8725573078        6.5365733829       13.2678326772
  H         5.4235081311       16.6846091360        7.1523949143
  H         5.2335558921       15.9626005158        5.7319941214
  O         4.7207094729       16.1940587277        6.5671015089
  H        12.3347108329       -6.9924808456       15.9183810185
  H        12.4099648107       -5.7617843123       14.9252122157
  O        12.5509418667       -6.7792774986       14.9192908245
  O        -0.6489364545       -1.5043555011        6.5715161954
  H         7.8569012396       -0.0119846789       10.6151544552
  H         8.5249250882        1.4067668827       10.9423762204
  O         7.9346909407        0.9334206425       10.1772490746
  H         7.3558615221       11.1767296148        8.4042441136
  O         6.9378903039       12.0880107063        8.7857430582
  H         4.9981912981       11.2640859302       12.2479163968
  H         6.9976875494       10.4452970313       13.0090458668
  O         5.9008811944       10.9488841634       11.8802078244
  H         6.9773195202        1.9614107913        9.2826475741
  O         6.3934449144        2.5541851440        8.6281281813
  H         9.7383480679       15.7405653250        9.3466808488
  O        10.3725323538       15.6898931288        8.4781818285
  H        14.6110116827       12.6622901537       12.0299620052
  O        14.6691192184       12.5227946534       11.0111760287
  H        12.5809299015        2.6850888807       13.4567000474
  O        11.7236519439        3.1697333093       13.1794445605
  H         4.6805667593        2.4064793787       12.0047404805
  O         5.2653775542        1.5474595173       11.8900039466
  H         9.6591370655       18.1826593256        5.6565987844
  H         9.6841876284       16.8474816999        6.5824798996
  O        10.3200277162       17.5550468583        6.1583454423
  H         8.1758030798       -2.1177213017       10.4189352991
  H         8.0950509085       -1.9427006940       12.1005049440
  O         7.5527206234       -1.7966991902       11.1865907045
  H        10.1213958348        2.7196981376       11.9528510089
  O         9.1279121036        2.5182373301       12.2431399867
  H        15.3266774804       12.6632320145       15.1469975257
  H        13.8345495024       12.3667726806       14.5479271028
  O        14.8355527065       12.5585040118       14.2745979725
  H        11.1614524255       10.8404046533       10.7682860928
  O        10.7010858874       11.6670257249       10.3397688937
  H        -0.1413960262        0.4972815863        9.0278778408
  H         1.4817783546        0.3810920712        9.3101822523
  O         0.5839054660       -0.2237868889        9.2072741177
  H        11.0292088188       11.3693303169       14.4729285547
  O        11.9000883563       10.8779918860       14.1065734680
  H         8.0285198475        9.2570619072       15.4532352673
  O         8.1186369418        9.0816763676       16.4597569004
  H        11.2251252861        3.8919342038        9.7514272374
  H        11.0407494923        2.4106767758        9.1947864090
  O        11.2635708924        2.9669096711       10.0418094665
  H        10.3256519244       13.4316929898       13.1179860619
  O         9.9052109554       12.5414161665       12.7885290782
  H         3.2966239772       15.2276877432       12.2490354619
  H         6.3061184160       11.6856028326       11.2847809408
  O         2.4999705084       14.5309743117       12.0895082214
  H        -2.7761371831        1.6940071353        5.9952504678
  O        -1.7715374633        1.3159117585        6.0376297738
  H         2.7395569655       12.6751309354       12.4856832638
  O         2.8079755455       11.6643560662       12.1929067887
  H         9.8424643276        6.0753709281        4.6111950180
  O         9.3077464818        5.2390650738        4.9136857094
  H        -1.8106912485       -1.2472580176        9.7176898291
  O        -2.5080755777       -1.6627785887        9.0866374533
  H         1.3833016633        3.2330337941        7.9795834696
  O         2.2383560784        2.6190775993        8.0887655174
  H         3.5210863458       -3.1641308529       10.1261899170
  O         3.8570075244       -3.0426940038        9.1395359976
  H        -0.0263361716       16.4513057379       12.8890010967
  O        -0.5114565454       17.2454338881       12.4351556920
  H         7.1409923563       18.8469478982        7.2273324693
  O         7.0656546370       19.3666384844        6.3113085917
  H        12.7632644020        8.6164535316       11.1210195246
  O        11.8697818038        8.7974700704       11.6503638783
  H         9.9377712760        7.6742870737       17.0791722511
  O        10.7760142132        7.1047009881       17.3359736859
  H         0.6801109326       11.2693534692        9.2084470048
  H         1.3556164517        9.9919667477        6.9138792986
  C         0.0358254031       10.3469925422        8.8121524536
  C         0.9399536278        9.4214129911        7.8246022704
  O        -0.4784727701        9.5132981821        9.9845780162
  O         2.2079158233        8.9361888233        8.7416131665
  C         0.6376866897        8.9702651345       10.7757891661
  C         1.9660791511        8.6399644021       10.1141902430
  C         0.5979597824        8.7853732246       12.2046697713
  C         2.9576103632        8.1008206662       11.0055376734
  S         2.2029676886        7.9552288121       12.8309048522
  H        -0.9066067211       10.7318241682        8.2159069918
  H         0.3459959855        8.4717926066        7.5158262849
  H         8.8609083693       10.9745640754        6.3892808768
  H         9.4665289805        9.7393765129        3.9948603833
  H         7.7914578421        6.4969964387       13.8354780532
  H        15.6779149906        4.8589335942       10.9449683329
  H        13.8329591557        6.8019745928       11.1341589342
  H         5.7218219608        5.0312179707       14.4402415801
  C         8.1613730123       10.2159115394        5.8743981488
  C         8.9335609356        9.1649627129        4.8993279067
  C         4.4451146013        7.9144268644       10.7621678033
  C        11.9278419521        6.5016058193        7.5050577333
  S         5.4304543093        8.5406805640        9.2276043376
  S        12.8013617329        6.7490082984        5.9382424940
  C         5.3778731102        7.2302734103       11.7129466058
  C        12.8662748228        5.9358106432        8.5461549484
  O         7.5243818563        9.3451446755        7.1339390455
  O         4.9182901655        6.5592916419       12.9234394764
  O        12.4438800356        5.6575694691        9.8698586397
  C        14.4271089560        6.2136003489        6.6426086698
  C         6.8873948926        7.5028895157        9.7277709276
  C        13.5860246209        5.6849163691       10.8896876514
  C         5.8933259568        5.3333463583       13.3059333931
  C        14.2716344338        5.9254445964        8.0712946770
  C         6.7293456811        6.9927310312       11.0898776388
  C        14.7513264400        4.8433708132       10.2444873206
  C         7.5070073962        5.6470522933       13.0982865145
  O        10.0925452131        8.4009364201        5.6057206854
  C         8.3985584857        8.2767666412        7.5712813869
  O         7.7365567782        6.1041056315       11.6327788989
  O        15.2918024704        5.4058206649        8.9435119206
  C         9.7414786233        7.9541120102        6.9853869941
  C         8.1014288338        7.4470422104        8.8144670895
  C        10.5496960108        7.0169513545        7.8153340937
  S         9.6012834479        6.5310884144        9.3899288665
  H         7.2095384290       10.6103094992        5.2672014044
  H         8.0992379099        8.4206412791        4.5310376094
  H        14.3451275779        3.7736258290       10.1905628843
  H         8.0647338649        4.6497122970       13.2829132774
  H        13.2275927197        5.1556117976       11.8460358087
  H         5.7120445825        4.3805052868       12.6213399582
  H        15.3462558950        5.9949202434        5.9793210633
  H        -0.2728874784        8.7551108455       12.9852461973
  O         7.8930156900        9.7563102323       13.4679274544
  O         8.9166393753        9.8603473406       12.5390875490
  H        10.3679256241       12.2735685743       11.8716180582
  H        11.5927521564        3.8217580273       14.0056672094
  H        15.1804521034       13.4200752374       10.8280351061
  H        11.4310618466        7.2311536456       13.9139099247
  H        11.0777533946       14.9216164859        8.5634676979
  H         9.1268208371       14.1399654533        6.4823954744
  H        -0.7831927852       16.7988362284       11.5762177575
  H        10.5614059649        6.5089233576       18.1442130083
  H         4.9892752035        1.1600905572       10.9531844684
  H         9.2557189599        1.8453169449       13.0349121991
  H         7.2741111685        8.5288570057       16.6643123583
  H         8.4289686585        5.3696515627        5.4807815739
  H         3.4092485558       -3.9342789793        8.7867307822
  H        -1.5513547303        1.2229856564        5.0346844781
  H        -1.1366728697       -0.5859459003        6.3926872629
  H         0.0014128652       -1.1917378747        7.3706675042
  H         5.7111467918        3.2579493131        8.9796144901
  H         3.8073549213        0.3445356676        7.9792008927
  H        -1.9866598754       -1.8135467480        8.1905556247
  H         2.4734797178        2.4817495182        7.0757150346
  H         6.1960970280       19.1099543515        5.9262334627
  H        11.4860894396       12.1264689659        9.8439272842
  H        11.6544321131       10.8343120585       13.0998802066
  H        11.4557808121        7.8272496572       11.8180194872
  H         5.9052697782       11.9241160927        8.5786236017
  H         2.3062493260       14.6891328220       11.0574701981
  H         1.7598728472       11.4252733740       12.4344138361
     165
 i =     9650, time =     4825.000, E =     -5831.4925804183
  H         3.9619241147       -0.9200291352        8.8887333094
  O         3.5962239014        0.0442818723        8.9559578370
  H         4.0032945288        5.0202728668       10.7091531128
  H         3.5675228448        3.9187705852        9.4443013463
  O         4.1722303504        4.0577348166       10.3138756217
  H         8.2264689550       13.5176240020        7.5688316054
  O         8.1048926730       13.8452894347        6.5682304805
  H        10.0580413206        7.0881524589       13.2399972766
  O        10.9879102098        6.5565194165       13.3119302887
  H         5.5156550659       16.6349867597        7.2042891361
  H         5.4256893579       15.6471341091        5.8861570900
  O         4.8163991636       16.1399492521        6.6046742399
  H        12.3376942342       -7.0155134061       15.9617921720
  H        12.1565570883       -5.8662855480       14.9194290785
  O        12.6302615172       -6.8049880155       14.9720096336
  O        -0.6893809075       -1.5696227015        6.7278743071
  H         7.5136863182        0.2277211412       10.6842238778
  H         8.1689041330        1.6534114887       11.2150260946
  O         8.1089088698        1.0030452970       10.3589928716
  H         6.9499595125       10.8047778214        8.7327117792
  O         6.9262658837       11.8231466244        8.8289813738
  H         5.0494734596       10.9288299644       12.2745255567
  H         6.7760941540       10.1209810493       12.4936378683
  O         5.9096124213       10.8883091552       11.7620169852
  H         7.0038714824        1.9351936298        8.9266425612
  O         6.3371620379        2.6450848511        8.5695114344
  H         9.5114109068       15.4481084373        8.9821904848
  O        10.3890217021       15.6978836822        8.4253121563
  H        14.4808313045       12.5931430890       12.0170147031
  O        14.6793158257       12.6916753688       10.9759807505
  H        12.7762541532        3.0138426462       12.6703958072
  O        11.8028204530        3.1998441843       13.0827192638
  H         4.6227140980        2.2936439336       11.8877239456
  O         5.2033235639        1.4192938867       12.0094649099
  H         9.6808362428       17.9048909117        5.5886683622
  H         9.9709766397       16.8196789402        6.7975760216
  O        10.4437134044       17.5367520591        6.2056346869
  H         7.5123809784       -2.3695935102       10.3821396805
  H         8.4565162378       -1.9852378465       11.9172395426
  O         7.5760855916       -1.8223034867       11.3293161261
  H         9.9164151217        2.8696403652       11.4299458417
  O         9.1771229719        2.5822884638       12.2095759231
  H        15.2227985112       13.1823637361       14.9923521493
  H        14.2676658204       11.9288261901       14.5819999548
  O        14.8647623853       12.6448689088       14.1630452980
  H        11.1651655754       10.6555579094       10.1297294373
  O        10.7743034532       11.5768061228       10.2326022595
  H         0.0965674258        0.6341076933        9.0244427155
  H         1.5658760574       -0.1076450772        8.5946135730
  O         0.6628800386       -0.2302434437        9.2342552249
  H        11.1053247475       11.2537101223       13.5988636126
  O        11.9900413752       10.7810655402       13.9742993748
  H         8.2773511928        9.0722542541       15.4138444355
  O         8.1796247345        8.9341386673       16.4486882948
  H        11.3981145711        3.9277870104        9.6598607194
  H        10.8310045277        2.3483262724        9.2836625769
  O        11.2872582129        2.9095245763       10.0341214179
  H        10.2898376099       13.3727548738       13.0062618300
  O         9.8462560874       12.4379528943       12.8642162142
  H         3.3653262130       14.7179806601       12.7205187743
  H         6.3611786845       11.8432805366       11.8524520990
  O         2.4488250053       14.6461726123       12.1717807496
  H        -2.5094332670        1.8835607444        6.4043215312
  O        -1.8164952612        1.1945245204        6.0653365247
  H         2.1113813658       12.3445647717       12.1838140488
  O         2.8227757989       11.6067743041       12.3333738141
  H         9.4737842420        6.3409638017        5.0700035591
  O         9.2177394857        5.3670921915        4.8987910108
  H        -1.8243872977       -1.8702555738        9.7744600397
  O        -2.4914580928       -1.4062516858        9.0825376758
  H         1.2287289149        3.2834185004        8.0216516798
  O         2.0647756840        2.7035007494        8.1030505157
  H         3.7914346363       -3.4985721179       10.2320899555
  O         3.8752486954       -3.1938119744        9.2392213652
  H         0.1787789888       16.4307373128       12.7211701850
  O        -0.4228066598       17.2258936725       12.3798886559
  H         7.4012504572       19.0187130369        7.3077648301
  O         7.0968288121       19.5127757183        6.4375762672
  H        12.8441172407        8.6324572812       10.9702014000
  O        12.0203381881        8.7181733629       11.5806249626
  H        10.0259306406        7.7035551954       17.1079961861
  O        10.8699334776        7.1751946316       17.3274431886
  H         0.8637078186       11.2250448938        9.2571428922
  H         1.4376184375        9.9607818152        6.9947325680
  C         0.1330503066       10.4319790835        8.8158614945
  C         0.9504668114        9.4085758196        7.9091362755
  O        -0.5351777522        9.5419684877       10.0130112356
  O         2.1588895546        8.8965349910        8.7036084590
  C         0.5869827522        9.0436280720       10.8615526232
  C         1.9124763800        8.6940867277       10.1230527864
  C         0.5976744892        8.6574681483       12.2550637914
  C         2.9718996070        8.3195171435       11.0245528748
  S         2.2424309027        7.9408786795       12.7373483033
  H        -0.7733942857       10.9756967148        8.3037594253
  H         0.2980859989        8.5114322660        7.5188640278
  H         8.7787252396       11.0559063672        6.3639236540
  H         9.4654942165        9.7694568188        4.1643659739
  H         7.7521674956        6.3582057601       13.9314799654
  H        15.6685985533        4.5641478028       10.9690557368
  H        14.0075093178        6.7778254805       10.9376731417
  H         5.4744084985        5.1948635236       14.3340453837
  C         8.0559206672       10.1887870750        5.9810849062
  C         8.8434401400        9.1438408525        4.9545275366
  C         4.4671659986        7.9671800825       10.7706514125
  C        11.8290298911        6.5530233871        7.5450918881
  S         5.3258157840        8.4433381834        9.1164624288
  S        12.8425276460        6.8288510019        5.9012221471
  C         5.3418915914        7.1438454227       11.5563971070
  C        12.7857278758        5.9773250246        8.5704463875
  O         7.5749865664        9.4566677777        7.2131182547
  O         4.9629253662        6.6815967549       12.9007061187
  O        12.3685181995        5.6584371827        9.8847159873
  C        14.3760889155        6.1363550786        6.6435540177
  C         6.9127336087        7.5842897500        9.7378938281
  C        13.6571599192        5.6595940698       10.9028654776
  C         5.7499235943        5.3631972180       13.1906819112
  C        14.1557021095        5.6865792619        8.0197350935
  C         6.7016539916        6.8658295969       10.9915164496
  C        14.7657604435        4.6949480067       10.2564116644
  C         7.3645390423        5.6053877332       13.1183399189
  O        10.0213932123        8.3822157294        5.6883707679
  C         8.3708878807        8.3587110920        7.6388384152
  O         7.7869998906        6.1621038360       11.6414271730
  O        15.3067242790        5.3513187542        8.8516569625
  C         9.6156850109        7.9359943295        6.9789486247
  C         8.1216108051        7.6350808733        8.9190602458
  C        10.4622205205        7.0724944824        7.8219766595
  S         9.6427259571        6.6232592776        9.4384238403
  H         7.0760938321       10.6069237756        5.4214302928
  H         8.1734915934        8.2982216084        4.4689713364
  H        14.2852474942        3.6493553882       10.0757935829
  H         7.8010481818        4.5569211469       13.1939884478
  H        13.2359222779        5.3073645816       11.9436409467
  H         5.4793399509        4.3625228111       12.6846619034
  H        15.2996261285        6.1052995606        5.9444287389
  H        -0.2130987420        8.8720055801       13.0828338264
  O         7.6778293775        9.7999662883       13.2250147426
  O         8.9010003293        9.9150696169       12.4181945705
  H        10.0853927921       12.0655276454       11.8987078506
  H        12.0952240212        3.6861070077       13.9380271066
  H        15.4077730286       13.4638239805       11.1490978655
  H        11.3676243507        6.9719898566       14.2325812093
  H        11.1655975248       15.0023015509        8.7161994961
  H         9.0604212594       14.0755593979        6.2686248181
  H        -0.8048018133       16.7070096680       11.5128267629
  H        10.4929869654        6.2194647085       17.4343870343
  H         5.1511939352        1.0676042473       11.0359173916
  H         9.8017246466        2.4493637691       13.0083954341
  H         7.1463140219        8.7966122443       16.5319029427
  H         8.3730504425        5.0099369016        5.4131270754
  H         3.7336934996       -4.0834947305        8.7701009849
  H        -1.9689752792        1.3501274061        5.0336095543
  H        -1.0303692019       -0.6472916557        6.4652047377
  H         0.1021097891       -1.2779153379        7.3008307282
  H         5.9113465787        3.1691218445        9.3141899855
  H         4.0769512748        0.4588518055        8.1471446027
  H        -1.9433290218       -1.5875260219        8.2110484524
  H         2.0959989670        2.1966953932        7.2287500737
  H         6.1172037876       19.0929971360        6.2083958370
  H        11.4269545366       12.2190595199        9.7640535304
  H        12.0421548052        9.9784713731       13.3183931901
  H        11.8633492937        7.7798393823       12.1602904382
  H         5.8990095893       11.8888713413        9.0267102864
  H         2.8005057973       14.9481590661       11.2320963408
  H         2.1525685676       10.8443811008       12.3073376427
     165
 i =     9700, time =     4850.000, E =     -5831.5086697728
  H         3.6524205495       -1.0725978151        8.9425197291
  O         3.6108260344       -0.0075819456        9.0120912281
  H         4.3277041312        5.0816756901       10.5890162736
  H         3.3554466142        4.2068218238        9.4748537148
  O         3.9836776921        4.1116811356       10.3444924950
  H         8.2357115641       13.1780782872        7.4989049278
  O         8.0477861796       13.9074410633        6.8078466440
  H        10.2018525236        7.0415151000       13.1431975007
  O        11.0840458910        6.5740951319       13.3333197264
  H         5.5708836046       16.7536513058        7.2303674993
  H         5.5117049554       15.2627895381        6.6431185318
  O         4.9374929728       16.1378210128        6.6228879526
  H        12.6064672565       -7.3167297291       16.0690439268
  H        12.1579241189       -5.9674296260       15.2745434075
  O        12.7184488538       -6.8751044960       15.1278268569
  O        -0.7618021381       -1.6233125292        6.9063958989
  H         7.9798263800       -0.0736149889       10.5722849893
  H         8.7764715884        1.4442572161       11.1572907764
  O         8.1384246551        0.9648255755       10.4114660022
  H         7.2459777224       10.7181311579        9.1420415765
  O         6.8794839402       11.6538953047        8.8811256043
  H         4.7999667681       11.1481228489       12.1244231084
  H         6.7554195872       10.1647549989       12.5119471787
  O         5.7411818250       10.9501754359       11.6152930152
  H         6.8937621980        2.1605547944        9.2666576789
  O         6.3916650628        2.7087910116        8.5854945140
  H         9.5789584294       15.7201299658        9.1136740521
  O        10.3523864292       15.6216687060        8.3959185821
  H        14.6293758975       12.9364431004       12.0984204749
  O        14.6780265787       12.8479307519       11.0236251827
  H        12.6441110256        2.4899409669       13.0567414894
  O        11.9660839227        3.2942576781       13.0221438245
  H         4.6235352449        2.0774445114       11.6001479324
  O         5.0578335531        1.2812443136       12.0789374242
  H        10.0423103190       18.2940133758        5.8480872385
  H         9.9008073291       16.8911543737        6.6570135386
  O        10.6203637226       17.5407420873        6.2654231072
  H         7.6422700774       -2.3097016334       10.4483138174
  H         8.2231662933       -2.1115953082       12.0931522408
  O         7.4485495230       -1.8659695277       11.4217621017
  H         9.5582292384        3.2566208228       11.2525926285
  O         9.2521245457        2.8144382421       12.2061165621
  H        14.9101888714       13.4483380471       14.7057769179
  H        14.1477522883       12.0183656320       14.4340256369
  O        14.8729912685       12.6710820274       14.0106068541
  H        11.0175432939       10.4039685078        9.9199701254
  O        10.7705351034       11.4412653668       10.1400236998
  H         0.5704820663        0.7357984016        8.7860745273
  H         1.8021053613       -0.0615135138        9.6048980578
  O         0.7960704357       -0.2166035357        9.1630212084
  H        11.2504801436       11.0268972217       13.7845541971
  O        12.1742073185       10.6185745059       13.7715370196
  H         8.4325751040        9.4878641687       15.6299468296
  O         8.2633113176        8.7363559053       16.3621271078
  H        11.4596959403        3.7360216374        9.5913856068
  H        11.2426524329        2.1266872466        9.2364444863
  O        11.3134624819        2.8195318941       10.0891235058
  H        10.3805718190       13.2821869721       13.1040551005
  O         9.8628072835       12.4404762661       12.8623207672
  H         3.1342777425       14.6191229545       12.8777806747
  H         6.2275101585       11.8757972422       11.6665612072
  O         2.3868072741       14.7630874110       12.2159805035
  H        -2.6770003463        1.1689967505        6.6742295160
  O        -1.8257574709        1.1171939070        6.0839208421
  H         2.2107918955       12.2717780966       12.3877779429
  O         2.9011392562       11.4994639067       12.3860681840
  H         9.5902419492        6.1462013181        5.4231275344
  O         9.1836236177        5.4568854541        4.7658937718
  H        -1.6648426529       -1.0975843606        9.8123976760
  O        -2.4370164787       -1.2021139355        9.1044314869
  H         1.4216106630        3.6735483147        7.7785472126
  O         1.8425958692        2.7970427082        8.1555311207
  H         3.4236931198       -3.5370647410       10.2794612644
  O         3.8950050966       -3.3222395780        9.3706144485
  H         0.4859532232       16.6545479661       12.7060597311
  O        -0.3159528773       17.1514948210       12.2303590140
  H         7.0571300890       19.0618121043        7.5311403268
  O         7.0439637651       19.6509392021        6.6435211706
  H        12.8005177083        8.5553681798       10.7372684619
  O        12.1466351464        8.7312276980       11.5356954955
  H         9.9555577574        7.7063985114       17.2287981522
  O        10.9223726430        7.2488294543       17.3072366049
  H         0.6394443546       11.3595697505        9.2826445507
  H         1.3736943003        9.9330659297        7.0183953229
  C         0.0596633170       10.4487534960        8.9113214277
  C         0.8984795718        9.4616130946        7.9863686935
  O        -0.4692028657        9.6710916850       10.1047208113
  O         2.2274760433        8.8382163828        8.7206699717
  C         0.6033583113        8.9942552705       10.7462566204
  C         1.9933546046        8.9043001830       10.1512138156
  C         0.6024703863        8.6155386504       12.1272465386
  C         3.0021488575        8.3491262580       11.0470111771
  S         2.2615871898        7.9548873073       12.6854296718
  H        -0.9165481389       10.8604921772        8.4106975738
  H         0.2742458635        8.5037512594        7.6883722449
  H         8.8526015485       10.9834190537        6.4322850269
  H         9.1891993762        9.6342074628        4.0318880210
  H         7.5600852912        6.4415606791       13.8335699171
  H        15.6427669039        4.4173715171       10.9222952738
  H        14.1889171660        6.6352801725       10.8651446191
  H         5.1948914177        4.9731412790       14.1636746885
  C         8.1053794719       10.1577249305        5.9970961803
  C         8.7457392195        9.1386650279        5.0015968111
  C         4.4189101247        7.8664585136       10.6604235089
  C        11.9167587045        6.6880179304        7.5598902827
  S         5.1742319372        8.3099645262        9.0724845163
  S        12.7848476928        6.9068334831        5.8950791643
  C         5.3146788057        7.1135028929       11.4885223990
  C        12.7861971297        5.9452542869        8.5318088478
  O         7.4250059122        9.4017193969        7.2837182545
  O         5.0070475440        6.7460906609       12.8882831368
  O        12.3706016697        5.7585206261        9.9228465541
  C        14.3172286905        6.0195527257        6.6385378869
  C         6.8828089360        7.6690810117        9.6908685356
  C        13.6469008839        5.5812476649       10.7842706714
  C         5.6720031841        5.3635300922       13.1842394422
  C        14.1516052583        5.6676491343        8.0611357378
  C         6.6558082265        6.9263773922       10.9713865120
  C        14.7831022511        4.5544749848       10.1588332166
  C         7.2556557565        5.5921602266       13.0665345449
  O        10.0005636223        8.4890692304        5.7131466853
  C         8.4306197847        8.4826805338        7.7859823808
  O         7.6534771769        6.1982603356       11.6771102697
  O        15.2689283398        5.1586421521        8.8669485527
  C         9.6047646123        7.9691318830        7.0031124171
  C         8.1927000397        7.8077559212        9.0726280677
  C        10.4903432952        7.0445954921        7.7594361609
  S         9.6677926092        6.7106899388        9.4548358735
  H         7.1603237855       10.6940963424        5.4695159874
  H         8.1073790064        8.1814608301        4.7698804784
  H        14.3655364838        3.4682324661        9.9311694026
  H         7.8884088259        4.6469759316       13.1158046108
  H        13.1939243278        5.1926040129       11.8078580585
  H         5.2513918982        4.5295658016       12.5034813197
  H        15.2758841388        6.0236157146        5.9780084866
  H        -0.3921627535        8.4906870234       12.7560938488
  O         7.6225273119        9.6539076984       13.0956261788
  O         8.8546846194        9.8589131598       12.2881178272
  H        10.2482678301       11.9821562939       11.9902251281
  H        12.2137716407        3.8745217190       13.8657537347
  H        15.0724521862       13.8035798685       10.9307639523
  H        11.6067644274        7.3875286020       13.8424408714
  H        11.0985559652       14.9831164664        8.8337330803
  H         8.8895020857       14.5386192447        6.9727215820
  H        -0.4850110462       16.4314093570       11.4852834958
  H        10.6640700627        6.3644323430       16.7850376392
  H         5.7187649984        0.9428220889       11.3369506026
  H        10.2028050594        2.7206899632       12.7069893262
  H         7.3914319202        9.0601487487       16.8163540945
  H         8.3573935920        5.0605770595        5.2458291243
  H         3.7334653151       -4.2040291606        8.8004847747
  H        -2.2664331686        1.3886132389        5.2031043221
  H        -0.9557834482       -0.8575603792        6.2496578071
  H        -0.0371370103       -1.2224180492        7.5143883732
  H         5.5416924560        3.0942104294        9.0871420285
  H         3.9059600239        0.3243433068        8.0934931999
  H        -1.8999998352       -1.3195163721        8.2192129115
  H         2.4381628352        2.3232999429        7.3879645903
  H         6.2383107925       19.2781710437        6.1448358157
  H        11.3287267740       12.0097263592        9.4916549587
  H        12.3617528600       10.3514212067       12.7626712000
  H        11.7992951605        7.7381681098       11.9289353468
  H         5.9591507555       11.5990980196        9.3542694586
  H         2.9620963275       15.3592951526       11.6051244253
  H         2.1908980584       10.8051998228       12.6716971542
     165
 i =     9750, time =     4875.000, E =     -5831.5127491245
  H         4.0674028238       -1.0854494395        9.0464717664
  O         3.6495731309       -0.1362574363        9.1399626637
  H         3.9828009743        4.8976298295        9.6033641781
  H         2.9530608178        3.7360637625        9.9400325757
  O         3.8265145483        4.1571908188       10.3084672449
  H         7.3837612155       13.3084133221        7.5757424310
  O         7.9982475500       13.9716639830        7.0393816906
  H        10.1845408001        6.9612225260       13.3860719881
  O        11.1847176770        6.6195114038       13.2887352292
  H         5.6305711087       16.5620491891        7.4378070166
  H         5.7241608154       15.3932583318        6.3008553115
  O         5.0610156089       16.0700078747        6.6867637873
  H        12.1765661400       -6.7528524385       16.0547826319
  H        13.0292034536       -6.0361199028       14.8077079476
  O        12.8595008984       -6.9740275601       15.2694675819
  O        -0.7686635084       -1.6676658039        7.0447813365
  H         7.7519208516       -0.0655581444       10.8308320015
  H         8.4806298723        1.6191848178       11.1239819795
  O         8.1525635099        0.8599066200       10.4174414430
  H         7.4214053756       10.7487211866        9.3081387418
  O         6.8893206151       11.6102576567        8.9898855894
  H         4.6256784098       11.1254399266       12.1203377409
  H         6.7934345535       10.0909145044       12.5621768306
  O         5.5680101151       10.9641490666       11.5959635407
  H         6.8996046579        2.0821580929        9.3506346754
  O         6.4334941022        2.7522624587        8.7446981491
  H         9.7828889463       15.6170223023        9.3335112238
  O        10.2783960504       15.4952643146        8.4014917792
  H        15.0345841844       13.2142756538       12.0524987392
  O        14.6606651408       13.0458739746       11.1090829686
  H        12.9463495679        2.8071092513       13.3051072246
  O        12.1503519099        3.3866763646       13.0138011738
  H         4.9432832760        1.8658302692       11.2856187104
  O         4.9174939344        1.1871539460       12.0894406633
  H        10.5305483575       18.5394061518        5.7988272635
  H         9.8564973948       17.3344360885        6.6678677945
  O        10.7555941152       17.6421247791        6.2884943667
  H         7.7322543555       -2.3125037215       10.6183703737
  H         8.0326916689       -2.0929775659       12.1885944644
  O         7.3730036500       -1.8251872184       11.4306202693
  H         9.5265755082        3.4529747877       11.2631524930
  O         9.3185523922        3.0984431873       12.1888673774
  H        14.6120367840       13.5336707043       14.3432387184
  H        13.8978184369       12.1968349801       13.6539907379
  O        14.8440427071       12.6472255338       13.8935594829
  H        11.0343837882       10.5676358505       10.6770995214
  O        10.7186306339       11.3298652757       10.0301636599
  H         0.6886721147        0.8224478517        8.6887332730
  H         1.9432026234       -0.3301442116        8.9143903253
  O         0.8821515789       -0.0910680563        9.1129061765
  H        11.4995212694       11.0046188650       13.9392545262
  O        12.4079489145       10.5459652057       13.6356342540
  H         8.4352327885        9.3485561868       15.6104613512
  O         8.3391177821        8.5758010982       16.2613720185
  H        11.6744541361        3.6490054274        9.7796819593
  H        11.1575437106        2.2268460584        9.1194434398
  O        11.3758384760        2.7392768167       10.0841610154
  H        10.5168356328       13.2800475800       13.1017341394
  O         9.9368673598       12.4650624285       12.8028551905
  H         2.6850104647       14.9979727719       13.2540875280
  H         5.8592187326       11.9460363303       11.3675010524
  O         2.3160375357       14.8680361998       12.2665305226
  H        -2.4514114137        0.8754030264        6.9282818966
  O        -1.8056853220        0.9762603219        6.1007581208
  H         2.6323788853       12.4484466889       12.4784646677
  O         2.9194042877       11.4323340284       12.3860687649
  H        10.0472812107        5.8153925217        5.0540091925
  O         9.1537645202        5.4834036469        4.6475939130
  H        -1.9608693763       -1.0453419372       10.0166062339
  O        -2.5286689858       -1.0336567789        9.1449714291
  H         1.1432013434        3.6241062058        7.7057214526
  O         1.7231321339        2.8659095115        8.2137914643
  H         3.3817037622       -3.5814639146       10.3824631806
  O         3.8315155670       -3.3712248293        9.4527934203
  H         0.7259253116       16.7997428712       12.5147384881
  O        -0.1838428317       16.9964179362       12.0910092380
  H         6.9916584854       18.9854400501        7.3870617668
  O         6.9499738451       19.8390569296        6.8090116235
  H        12.6218593635        8.6281635558       10.4392270743
  O        12.2531355279        8.7410312444       11.4229703278
  H        10.1738985565        8.0036310105       17.0295486892
  O        10.9302616638        7.2676177417       17.2938762150
  H         0.5510129138       11.3770709320        9.2587916247
  H         1.2587503178        9.9422771452        6.9026548551
  C         0.0461837616       10.4624856449        8.8648466915
  C         0.8667947088        9.4913355960        7.9311800791
  O        -0.4566663511        9.7392275869       10.1558823316
  O         2.2047990819        9.0836277132        8.6430522460
  C         0.6898366484        9.1585372484       10.8198603237
  C         1.9626600796        8.8135622583       10.0744196252
  C         0.5920274963        8.5009017961       12.1266802027
  C         2.9647970788        8.2641072340       11.0042808003
  S         2.2227026083        7.9430529389       12.7352767858
  H        -0.9059402145       10.8595336008        8.3030936170
  H         0.3137005779        8.4677820248        7.6756272342
  H         8.8205453666       10.9456548196        6.5077230582
  H         9.0824851393        9.5389606022        4.0308315827
  H         7.5454182508        6.4696111190       13.8406463397
  H        15.5511231549        4.1950105763       10.7175584429
  H        14.2659361914        6.4465279674       11.2002208837
  H         5.3096611874        4.9105112619       14.1506301348
  C         8.0170935955       10.1856438056        6.0423518589
  C         8.6748805697        9.1173045895        5.0428582303
  C         4.3260284006        7.7444037415       10.6535168688
  C        11.8757625448        6.6966812099        7.5820735740
  S         5.1657545067        8.2132109410        8.9723803225
  S        12.7936322991        6.9026306832        5.9707826061
  C         5.2474503077        7.1902737279       11.6089156519
  C        12.8571615086        6.0765158398        8.4957603632
  O         7.4142179352        9.3277496220        7.1506917556
  O         4.8594709890        6.6979888933       12.9376374065
  O        12.4439261952        5.7680578336        9.9118944437
  C        14.2896773363        6.0715227622        6.5165520744
  C         6.8609512501        7.6473950425        9.7046770340
  C        13.6830923694        5.4602655208       10.8753075136
  C         5.6915214782        5.3855256597       13.1899666663
  C        14.1810573813        5.7311044996        7.9342489338
  C         6.5804328704        6.9872762891       11.0909926961
  C        14.5970159242        4.4499452663       10.1003323051
  C         7.2236805382        5.6093429634       13.0781151177
  O        10.0009274576        8.5599500492        5.7074969890
  C         8.4270586674        8.4922733143        7.7218502727
  O         7.6718178916        6.1970922618       11.6533467054
  O        15.1933196236        5.0426053205        8.7037696953
  C         9.7364896621        8.2021748612        7.1062225249
  C         8.1583996737        7.8149524702        9.0221678356
  C        10.5204593371        7.2127351114        7.8972452205
  S         9.6900724624        6.7531486201        9.5095514211
  H         7.0971773005       10.8779402980        5.6852871400
  H         8.0671165903        8.1126353673        4.9072561004
  H        14.0816661212        3.4075625195        9.8236979952
  H         7.8672337607        4.6932808194       13.1350780461
  H        13.1367260042        4.8658225234       11.7600363279
  H         5.1289828973        4.6903425617       12.5244613364
  H        15.1181207057        5.7119527289        5.7759083422
  H        -0.2555954029        8.6983674919       12.9430504920
  O         7.6360238259        9.4757846073       12.9912300191
  O         8.7342968002        9.7273589636       12.1704082977
  H        10.2235916275       12.1285625074       11.8605862977
  H        11.8458442492        4.0139836214       13.7894279297
  H        15.3930048215       13.6276543682       10.6510078564
  H        11.6215869050        7.0819066855       14.1740563878
  H        10.9570738344       14.7240486024        8.6405704603
  H         8.6071551922       14.3742201462        7.7941597991
  H        -0.1464085445       16.2957208505       11.3596921673
  H        10.6190045078        6.6062830656       16.5631139080
  H         5.9282298492        0.9275825758       12.1408516896
  H        10.3239874686        2.9554488055       12.5779802654
  H         8.0202601481        9.0004418399       17.1591766715
  H         8.5987311566        5.1608511287        5.4900517168
  H         3.4512948548       -4.0765923133        8.7951359064
  H        -2.3805715098        1.6753347910        5.5688081137
  H        -1.1789749212       -0.9256039950        6.3992874537
  H         0.1469490622       -1.2472445140        7.4149378549
  H         5.6657637317        3.1621414075        9.4093440632
  H         3.9879938106        0.3142070193        8.2402100223
  H        -1.8185813638       -1.2861554138        8.4344861650
  H         2.5503417696        2.5837028941        7.6624423304
  H         6.4240806524       19.4793959180        6.0016213632
  H        11.6213845618       11.9315016024        9.9730231612
  H        12.2166407532        9.8748032600       12.8268205871
  H        11.5534173740        7.9717896338       11.6807803148
  H         5.9064741116       11.2355716372        9.0884488001
  H         3.1962718876       15.0499772213       11.7151239341
  H         2.2721420867       11.0768703276       13.2021031855
     165
 i =     9800, time =     4900.000, E =     -5831.5282797709
  H         3.8703943502       -1.2695788259        9.5462744561
  O         3.8029178879       -0.2954419555        9.2011227130
  H         3.3496904677        4.6115249563        9.3200368939
  H         3.2399959215        3.2663338795       10.0652944506
  O         3.6858362086        4.1782769344       10.2045911816
  H         7.3559665663       13.4849567704        8.0128767323
  O         7.8417042561       14.0286665856        7.2585850136
  H        10.3198488703        6.8651986732       13.6557717553
  O        11.2657544366        6.6371141817       13.2638627387
  H         5.8021013120       16.7076023875        7.2296962646
  H         5.7320802837       15.4821042462        6.0723513591
  O         5.1893842314       15.9931380520        6.8238983456
  H        12.3968898822       -6.8897139364       16.1438150121
  H        13.1080944530       -6.1634550955       14.8467622133
  O        13.0398836738       -7.0746855235       15.3236391554
  O        -0.7262226141       -1.7246723691        7.1455964032
  H         7.8089185009       -0.1559306047       10.8010012654
  H         8.5785728300        1.4661668545       11.2165488798
  O         8.1087641131        0.8478597853       10.4936194527
  H         7.4668070850       10.7447846869        8.9901546858
  O         6.9401561730       11.6094473405        9.1017548614
  H         4.6629134978       10.9105225956       12.3747444528
  H         6.5843417939        9.7978208340       12.3303698649
  O         5.5132301067       10.8266214388       11.7479543518
  H         7.1637743032        2.1793532008        9.5707234301
  O         6.4516593791        2.7249306321        8.9816095687
  H         9.5062185347       15.4010136497        9.2934692034
  O        10.1162868013       15.3801332749        8.4042066321
  H        15.1670714209       13.2603113909       11.9669783629
  O        14.6661292233       13.2899569920       11.0826840256
  H        13.2544099131        3.0809775330       13.1433237447
  O        12.2850724327        3.4938166163       13.0595710146
  H         5.1853361872        1.3743790138       11.1396695955
  O         4.8349113688        1.1611933416       12.1067697445
  H        10.3198040098       18.2811320928        5.5225491607
  H        10.3305051955       17.0409891243        6.6743651778
  O        10.8852362911       17.8752209676        6.3013682354
  H         7.2682086476       -2.2500218276       10.5871486063
  H         8.2617202748       -2.0298300647       11.7733390291
  O         7.3366892465       -1.6774223316       11.4407956628
  H         9.6596325510        3.5630297524       11.1688836505
  O         9.3459531510        3.3484932234       12.1355824507
  H        14.1633608808       13.3322906708       14.2438958874
  H        14.1680836762       11.7582076139       13.7349196247
  O        14.7863889927       12.5960386959       13.7943553165
  H        11.3498666728       10.5256422661       10.3751997013
  O        10.6951269086       11.2349391339       10.0416617730
  H         0.6840163535        1.0518561848        8.8775290991
  H         1.9720657208        0.0104769427        9.1632147308
  O         0.9182156651        0.0241918286        8.9630148659
  H        11.6928594461       11.0130312755       13.5277565054
  O        12.6477119573       10.5417335690       13.5401710731
  H         8.0103250989        8.9048997412       15.3286146289
  O         8.4440102208        8.4448281518       16.1783361125
  H        11.6333714187        3.7545840357        9.8153075954
  H        11.0209472018        2.4104002929        9.1216333663
  O        11.4500049228        2.6754527110       10.0015286543
  H        10.4328117553       13.4499001535       12.7295859704
  O        10.0285518131       12.5025335396       12.7589536933
  H         2.4860912288       15.4185881681       13.2360541107
  H         6.1502868939       11.6190157002       12.1478732989
  O         2.2452538583       14.8813847484       12.3611534011
  H        -1.9659530382        0.9905553538        7.1994840491
  O        -1.7899113353        0.8211833335        6.1954867330
  H         2.6140723222       12.5464454575       12.4938219451
  O         2.8492394443       11.4848732463       12.4393901074
  H         9.9698813863        6.0430221891        4.3579695991
  O         9.1542278594        5.4479208721        4.6314571376
  H        -2.0097901142       -0.9799496293       10.1157709771
  O        -2.6045874162       -1.0040927415        9.2723994538
  H         1.0770120199        3.5821887976        8.2042000051
  O         1.7440078309        2.8174350488        8.2887895610
  H         3.7839230475       -3.9317327405       10.2650238910
  O         3.7019847744       -3.3396137742        9.4303985501
  H         0.9779517082       16.5526123137       12.1655506199
  O        -0.0142225489       16.8220472109       11.9657053857
  H         6.8188103677       19.2888225137        7.5698037998
  O         6.8987020217       20.0645294921        6.9049660394
  H        12.5396626812        8.7298293919       10.3495419598
  O        12.2606976264        8.7348751714       11.3108915458
  H        10.0139073564        7.7005170176       16.9375224315
  O        10.9045033268        7.3383371750       17.2437479440
  H         0.5287765583       11.4922936367        9.0847369204
  H         1.1813394232       10.0394941601        6.8792796197
  C        -0.0422115535       10.5612837512        8.7813034912
  C         0.7905365693        9.5252406953        7.8910981445
  O        -0.4747608179        9.8466249250       10.1050742765
  O         2.1806983901        9.2803538437        8.7390595832
  C         0.5845395376        9.0634307888       10.7536039046
  C         1.8838410924        8.8050187690       10.0756775834
  C         0.5541424007        8.7526590739       12.2164881626
  C         2.8734009780        8.0613783526       10.8870999824
  S         2.1818871463        7.8950499133       12.7084977836
  H        -1.0090155597       10.9893979235        8.2528942101
  H         0.4043053216        8.4278002273        7.6256208778
  H         8.5344599296       11.0804519689        6.4340513743
  H         9.2626266678        9.6684805776        4.0883610901
  H         7.6791700738        6.5583165690       13.9049215027
  H        15.5144316928        3.8382450223       10.4068716910
  H        14.3063894344        6.3559537810       11.0282309927
  H         5.3616997752        5.0023919456       14.2759600303
  C         7.9720523270       10.1561212898        5.9472058854
  C         8.7731529176        9.1466849509        5.0132135179
  C         4.3308061296        7.8114341130       10.6851679396
  C        11.9514474965        6.8103236655        7.6827072868
  S         5.2099666044        8.1111405232        8.9964503184
  S        12.7112025204        6.9605196344        5.9056645497
  C         5.2715835900        7.1739201995       11.6053321992
  C        12.8995633945        6.1446167149        8.5769404685
  O         7.3299794905        9.2871780548        7.1475712599
  O         4.8025789570        6.6474713698       12.8937512355
  O        12.4826507262        5.8064696713        9.9283896322
  C        14.2870364795        6.0725116255        6.5276448545
  C         6.8405780513        7.5776154142        9.7223641206
  C        13.7163010143        5.3506592647       10.7894027410
  C         5.6649045845        5.3545430473       13.1986680711
  C        14.1359615312        5.6813012199        7.9185138754
  C         6.6074002694        6.9600652848       11.1109949331
  C        14.5594763715        4.3000706960        9.9344909352
  C         7.2494786943        5.7504415733       13.1430525607
  O        10.0483622078        8.6602789380        5.7788351289
  C         8.3301994962        8.4211317978        7.7360084321
  O         7.6914195538        6.2167628595       11.6966024181
  O        15.1649860079        5.0032854858        8.6691259359
  C         9.6722862273        8.2260006908        7.1453577249
  C         8.0815902245        7.6072629792        8.9567236465
  C        10.6648213714        7.5032959525        7.9879431218
  S         9.6635664949        6.8368666181        9.5537557656
  H         7.0100483757       10.6599074706        5.4459918709
  H         8.0778254421        8.2223865895        4.7063785245
  H        13.8731372068        3.3634432374        9.5662762608
  H         7.8702443345        4.8268306820       13.1230375467
  H        13.1327675206        4.8079344267       11.6916036481
  H         5.1914893432        4.5074905602       12.5508798965
  H        15.2660774167        5.8999681841        5.9004124959
  H        -0.3843205406        8.6314996797       12.9786087538
  O         7.5412949433        9.3477603825       12.9023514494
  O         8.6604217093        9.5760026281       12.0023423512
  H        10.0827313015       12.1021163468       11.7931814167
  H        12.1705225383        4.3568192211       13.5961950860
  H        15.2885736444       13.9405357712       10.5280957068
  H        11.8855524866        7.1594484258       13.9964251558
  H        11.0498814996       15.1283078115        8.7709938464
  H         8.7768897789       14.2074840029        7.6732461345
  H        -0.3381708036       15.9653543515       11.4079541731
  H        10.7654724920        6.3328563916       16.9750996585
  H         5.6853470456        0.6905112184       12.4850445696
  H        10.1930066362        2.9048154721       12.5003395019
  H         8.1145213714        8.9801175442       16.9853282312
  H         8.9754537856        5.8416298955        5.6087042983
  H         3.0048620478       -3.7517786691        8.8128414411
  H        -2.5828177635        1.3433051505        5.7316308134
  H        -1.0612750812       -1.2153441059        6.2725236068
  H        -0.0720379717       -1.0357524190        7.6804250784
  H         6.0455082019        3.2818856178        9.7183002408
  H         4.5970816182       -0.1349081890        8.4734708705
  H        -2.0363174854       -1.4033110016        8.5007669645
  H         2.1365538370        2.5508634344        7.3814134758
  H         6.3996060731       19.6097604121        6.0669040239
  H        11.3984799015       11.9685156468        9.7080581524
  H        12.7806729884       10.1035365284       12.5903858838
  H        11.8346726195        7.8754546129       11.5959888740
  H         6.0315580878       11.2403863056        9.5253906186
  H         3.1171813856       15.1187323336       11.7658387500
  H         2.1738183640       11.1650935258       13.1155882879
     165
 i =     9850, time =     4925.000, E =     -5831.5285730655
  H         3.8271241240       -1.5140057250        9.2364568343
  O         3.9966328668       -0.4460569923        9.3363632859
  H         3.1310469386        4.4819419311        9.2533091121
  H         3.5955685514        3.1260683816        9.9045391752
  O         3.5981117967        4.1732389671       10.1356962095
  H         7.7625769226       13.2411440936        8.0185856101
  O         7.6391316075       14.0503245457        7.4084590520
  H        10.4197764773        6.8154880889       13.3568622165
  O        11.4202276459        6.6328030450       13.2714956850
  H         5.6616667259       16.4139952166        7.8175880766
  H         5.9940673135       15.1949727385        6.7663114247
  O         5.2838802226       15.9367032408        6.9407909005
  H        12.7433683146       -7.7274340816       15.9751163925
  H        12.8276081942       -6.1835661732       15.4995433057
  O        13.2066297770       -7.1387948515       15.2760409294
  O        -0.6535150065       -1.8041805009        7.2701766637
  H         7.6511386870        0.0258235267       10.9064749973
  H         8.5255121495        1.4527153584       11.3741164987
  O         8.1194819717        0.9330166043       10.5986129955
  H         7.7390423935       10.9713763129        9.2914045692
  O         6.9343233691       11.6637389792        9.2574233237
  H         4.5484835117       10.7708046488       12.3435388230
  H         6.6821825203        9.7591313137       12.5385328263
  O         5.5121796245       10.7118874874       12.0213750124
  H         6.8339341894        2.1194867981       10.0129700706
  O         6.4918083710        2.7590493021        9.1939513950
  H         9.2804614062       15.7092604346        9.1183148622
  O         9.9864915277       15.3822529267        8.3798453451
  H        14.6114094244       13.3267479228       11.9469193749
  O        14.6590525404       13.5784492350       10.9096374153
  H        13.2385729033        3.0168139060       13.2482256700
  O        12.3913518171        3.5811600081       13.1286392215
  H         4.8624422267        0.5953906408       11.1768399898
  O         4.8547574235        1.1597584004       12.0539033812
  H        10.1452865183       18.4713732014        5.8230339771
  H        10.6070645597       17.2385896040        6.8858880195
  O        10.9670693511       18.0494846349        6.3130757918
  H         7.3478896959       -2.2325154790       10.6214284982
  H         8.0952079518       -2.0712542447       12.0009185702
  O         7.3061597176       -1.6174590599       11.4598284669
  H         9.7959153021        3.6279957170       11.1068373142
  O         9.3525706293        3.4784892697       12.0757008594
  H        14.3763931470       13.1788367691       14.4112220520
  H        14.0608078018       11.7496495948       13.5771141944
  O        14.7557872590       12.5186350666       13.7600513069
  H        11.2903796927       10.3382511647       10.0190763057
  O        10.6775721833       11.2003582074       10.0865384013
  H         1.0203392976        1.1801010911        8.9173897137
  H         1.9038799307       -0.1617380305        8.6355591969
  O         0.9522169444        0.1232093423        8.8449990800
  H        12.0823831950       11.1607589497       13.4819649958
  O        12.8817836460       10.5531870487       13.4281392925
  H         8.2568524258        8.4991706744       15.0444525243
  O         8.4611711847        8.3526875721       16.0554838580
  H        11.4381183319        3.6679703200        9.6092601058
  H        11.0127937010        2.2174730033        9.0949563002
  O        11.5013635305        2.6777795165        9.8723133849
  H        10.6464832711       13.3970186804       12.4507950292
  O        10.1088556183       12.5313519078       12.6243963796
  H         2.4066786840       14.8657739675       13.4508794728
  H         5.8980695772       11.6842887777       11.8978871574
  O         2.2251895165       14.8486336950       12.4453474480
  H        -1.6283293515        0.9978648184        7.2896147491
  O        -1.7792072491        0.6948370461        6.3073876436
  H         2.4480841118       12.5680856259       12.4986184925
  O         2.7485253530       11.5873859197       12.5335432504
  H         9.7157816950        6.1753932428        4.1916592552
  O         9.1711080047        5.4084484556        4.6592682265
  H        -1.9116813587       -1.2852359823       10.1175473237
  O        -2.6494981556       -1.0829419980        9.4219719418
  H         1.4025696267        3.5633926331        8.0856795977
  O         1.8305746784        2.6791532620        8.2888355486
  H         3.5848905150       -3.6810251267       10.3382297619
  O         3.6528802620       -3.2414826727        9.3998860628
  H         0.8713423609       15.9459075243       11.9857212641
  O         0.0892107841       16.6690873023       11.8159395883
  H         6.9471226041       19.5129762802        7.7266360142
  O         6.8726750996       20.3073658354        6.9998626954
  H        12.8535961530        8.0103342247       10.7664398753
  O        12.2233440789        8.7281917328       11.1845668433
  H        10.1606842665        7.2409724117       16.5264006461
  O        10.9154122307        7.3699671574       17.2195937234
  H         0.2898277137       11.6728073408        9.0187518388
  H         1.1366136183       10.0411722790        6.8807496916
  C        -0.1125837957       10.6162966110        8.7743841241
  C         0.8351580161        9.6182778188        7.9647592106
  O        -0.5757673088        9.8872055411       10.0904548081
  O         2.1368963589        9.2922584856        8.7474806150
  C         0.5352513873        9.2175697535       10.7186567160
  C         1.7808205417        8.7776553878       10.0792635184
  C         0.5982380173        8.8465775717       12.1315924163
  C         2.8161274038        8.0574285393       10.8963426512
  S         2.0633672664        7.8511959611       12.5863982023
  H        -1.1255022336       10.7796528759        8.1715075295
  H         0.2862527694        8.5493148935        7.7763661322
  H         8.2759314440       11.0405160897        6.3576104306
  H         9.4062697851        9.9341279957        4.2454364499
  H         7.4716714003        6.8368408404       13.8818452166
  H        15.4533184615        3.6624344204       10.3613904792
  H        14.4543984527        6.2208150778       10.7668455468
  H         5.3697347713        5.0603272777       14.3280934330
  C         7.8491883771       10.0331479288        5.8980270918
  C         8.9028679887        9.2192186625        5.0126851300
  C         4.2859768951        7.8065096183       10.6533366330
  C        11.9924719235        7.1233641522        7.7166223369
  S         5.1749972445        8.1013068284        9.0723270804
  S        12.6917371855        7.0233631656        5.9219617639
  C         5.2598857177        7.0911189569       11.5273749051
  C        12.7724598220        6.1600140105        8.5352401761
  O         7.2786578556        9.2251643709        7.1062276139
  O         4.8296528208        6.5735375126       12.8659241635
  O        12.5182103230        5.8923112914        9.9422155772
  C        14.1603409629        6.1037086979        6.4972921113
  C         6.8260442232        7.4224438082        9.6615016578
  C        13.7980429457        5.2675616925       10.6730712810
  C         5.7131007233        5.3653722545       13.2316489264
  C        14.0960184447        5.7200262773        7.9181620539
  C         6.6126229770        6.8830251792       11.0847636170
  C        14.5466162228        4.1713933161        9.8294121746
  C         7.2565887678        5.8300744490       13.2597604454
  O        10.1403298183        8.7725216093        5.9109749793
  C         8.2821381216        8.3260100788        7.6358619104
  O         7.6670121061        6.2421637941       11.8221879966
  O        15.2106829647        5.0048686838        8.6511744242
  C         9.6459885635        8.2019736623        7.1468931319
  C         8.0359422673        7.6005953490        8.8908096818
  C        10.5666091261        7.4750632831        8.0402470227
  S         9.7012433502        6.9154500586        9.5723751808
  H         6.9329503887       10.4420144911        5.2656236691
  H         8.3571247980        8.2992293610        4.5046839053
  H        13.8686262279        3.2719503547        9.3609005886
  H         8.0196391925        5.0238138090       13.4643824565
  H        13.2611273495        4.8274193679       11.6339514921
  H         5.5152558655        4.3879185026       12.4919965279
  H        14.8986520515        5.9012133701        5.6085421366
  H        -0.1737658414        9.1543031124       13.0247496470
  O         7.4870758089        9.1611833617       12.8535709914
  O         8.5553274541        9.4248858981       11.8453311726
  H        10.4844969075       11.8669784329       11.9004021913
  H        12.5044992531        4.5335173292       13.6017130099
  H        15.5146539202       14.1507866595       10.8687539276
  H        11.9305663112        7.2613665596       13.9938626505
  H        10.5530570212       14.7586016297        8.9522748663
  H         8.6051462760       14.4753909882        7.3808387487
  H        -0.8244295443       16.1637468674       11.9259795854
  H        10.9217984023        6.4516540224       17.6855986226
  H         5.1879487695        0.4826871692       12.7684747824
  H        10.2065294943        3.5668707539       12.6461203682
  H         7.7539998757        8.9516069659       16.5536783755
  H         9.0775851748        5.8652934202        5.5907079743
  H         2.9582595533       -3.7234559676        8.7806134590
  H        -2.4277432525        1.3873286952        5.9224584973
  H        -1.0900282679       -1.2511627571        6.5286896762
  H         0.0725156867       -1.1557531270        7.6629182093
  H         5.7242496552        3.2341086196        9.7136888670
  H         4.2657785526        0.0069607208        8.3889334339
  H        -2.1616361488       -1.2163637595        8.5029312667
  H         1.9384697002        2.0961293010        7.4345129223
  H         6.5702038723       19.7605995274        6.2227379660
  H        11.2275242519       11.8827005000        9.5911833145
  H        12.8084301325       10.0772634163       12.4942918286
  H        11.6928161691        8.1794908866       11.8390775904
  H         6.1138777143       11.1955047820        8.8851098976
  H         3.0814787598       15.3313599310       12.0337604688
  H         1.8830313397       11.0917074840       12.8785846513
     165
 i =     9900, time =     4950.000, E =     -5831.5229584099
  H         4.2954257244       -1.5234064434        9.2948359553
  O         4.1369060891       -0.4769542839        9.4693343343
  H         3.3702417939        4.6538975015        9.2366898270
  H         2.9775131538        3.3450752521        9.9572916402
  O         3.6045032784        4.1508196252       10.1158896994
  H         7.4722099002       13.1188588227        8.0225850343
  O         7.4104191233       14.0142934945        7.4631071551
  H        10.5387848954        6.6484101244       13.2680119468
  O        11.6089518160        6.6435675467       13.2512592573
  H         5.7317417463       16.7862620652        7.5626133937
  H         6.2435779740       15.2797614646        7.3372278433
  O         5.3779227681       15.8512911454        7.1817800486
  H        13.1364808369       -7.7770653489       16.0783724229
  H        13.0665618014       -6.2336653254       15.4302358482
  O        13.3043832021       -7.2084838101       15.2094913261
  O        -0.5990327720       -1.8720267319        7.3664714418
  H         7.8905513026        0.2050333735       11.2066980402
  H         8.5683953973        1.7071460423       11.4915252839
  O         8.1654859185        1.0821646534       10.7283988619
  H         7.3834703197       10.9076200730        9.9536199770
  O         7.0190437289       11.6608819507        9.3338729341
  H         4.7868848282       10.9470820797       12.9953856520
  H         6.6193856700        9.7544157969       12.6390867938
  O         5.4400747888       10.6666828935       12.2453550695
  H         6.8071642397        2.2404700155       10.1208903756
  O         6.4473915917        2.8730945027        9.3433668744
  H         9.4859183704       15.5481349672        9.3427810532
  O         9.8779740858       15.5039107298        8.3858540077
  H        15.0648905126       13.3987339177       11.7627895637
  O        14.6353548424       13.7651639365       10.8529304685
  H        13.2913925716        3.0552290589       13.4846636464
  O        12.4792490553        3.6761658121       13.2464200309
  H         5.0292967083        0.3738691736       11.1116849666
  O         4.8407125905        1.0483291257       11.9135892129
  H        10.6514101037       18.9328889503        5.7966735725
  H        10.2436788605       17.6822399138        6.8233101873
  O        11.0304570616       18.1677454472        6.3938753278
  H         7.2150837416       -2.0441054930       10.5897818153
  H         8.2040258279       -1.9596642386       11.8987139989
  O         7.2415053866       -1.6196696040       11.6090443313
  H         9.7822713070        3.3711797519       11.1335213108
  O         9.3719049135        3.5967415679       12.0487260968
  H        14.8589500194       12.6823468866       14.7369837082
  H        14.2075340136       11.7306036147       13.5019576442
  O        14.8218206911       12.5424427511       13.6897028180
  H        11.1239360628       10.3111461457       10.3937334967
  O        10.6509102487       11.1796821667       10.0637845224
  H         0.9171936419        1.0412395505        9.0230844819
  H         1.9789120970       -0.1261488369        9.1048523005
  O         1.0489114876        0.0825461564        8.7545054748
  H        11.9808677032       10.9134134227       13.3566467360
  O        12.9540761423       10.5388598259       13.3026898652
  H         8.5232079002        8.8299909930       14.9565982085
  O         8.4167600917        8.2393311204       15.7962568098
  H        11.4702976500        3.2349271240        8.8399974918
  H        11.1720326345        1.8078246036        9.3101818025
  O        11.5228816350        2.7441820768        9.7191600851
  H        10.7760560363       13.3718783597       12.1788649342
  O        10.2404851924       12.5167511938       12.4779037534
  H         1.9388626296       14.4187884720       13.5404311788
  H         5.7317078624       11.5184562901       11.8046749327
  O         2.2307719561       14.7295739386       12.5665912613
  H        -1.5687536738        0.9075098348        7.4032015954
  O        -1.7722816364        0.6420915312        6.4276109413
  H         2.3809188639       12.6961979749       12.5361075884
  O         2.6385021751       11.7029392116       12.5799032785
  H         9.9910777034        5.9637239468        4.6978396244
  O         9.1555266488        5.3541197960        4.7320119124
  H        -2.0197679888       -0.8827403220       10.0875002203
  O        -2.7807917333       -1.2542769183        9.5035600329
  H         1.1959313707        3.2174183865        7.7858240865
  O         1.9681060739        2.5880660766        8.1530993426
  H         3.1040369938       -2.9703196393       10.2537812381
  O         3.6533646806       -3.2043661138        9.3706130753
  H         0.4948538460       15.8639238554       12.3096370650
  O         0.0706643794       16.5965577950       11.7018759178
  H         7.0758846934       19.8050937644        7.8567044125
  O         6.9080109707       20.5183421630        7.1086813068
  H        12.9880976346        8.1182524194       11.0991026569
  O        12.1252030593        8.7068839834       11.1379665350
  H        10.0850111064        7.7500097261       16.8776491676
  O        11.0045573593        7.2696467300       17.2153156664
  H         0.4343985807       11.5977018125        9.0078289792
  H         1.1386674358       10.2782663298        6.9075308853
  C        -0.1750475238       10.6037469068        8.8188493838
  C         0.7715313653        9.6879234493        7.8854842317
  O        -0.5880470178        9.9321567979       10.1333160890
  O         2.1687641706        9.2325241057        8.5902109295
  C         0.5807539831        9.3242510089       10.7624614535
  C         1.8531113195        8.8880228688       10.0291579989
  C         0.4731959735        8.8637913087       12.1607213939
  C         2.8289403098        8.1668483169       10.8849170871
  S         1.9481297910        7.8041272110       12.5347636746
  H        -1.2186870601       10.9045939515        8.3016366114
  H         0.2006279727        8.6745246789        7.5446907434
  H         8.0243611987       11.0517680163        6.3019775649
  H         9.4298295988       10.0162053617        4.2189312107
  H         7.2733740818        6.9677275901       13.8827948845
  H        15.4458801560        3.7960206588       10.2146686407
  H        14.4798218369        6.1491457817       10.9935826065
  H         5.4131199826        5.0410823202       14.4069899753
  C         7.7663992911        9.9919437041        5.8417058423
  C         9.0378716954        9.2962155504        5.0350193610
  C         4.1928665832        7.6094290923       10.6487224602
  C        12.0010024352        6.9944401146        7.7236629527
  S         5.1012433798        8.1783997335        9.0348612815
  S        12.6661140206        7.1772172140        6.0088323345
  C         5.1682087487        6.9476208316       11.5855445297
  C        12.9697199491        6.3525537207        8.6164490644
  O         7.1819904897        9.0371506084        6.9465697363
  O         4.7588958409        6.4869843254       12.9022117359
  O        12.5838109093        5.9036171745        9.9150239910
  C        14.1302925348        6.0163802394        6.4187033918
  C         6.7470142457        7.3429920482        9.6775473771
  C        13.8115816790        5.2497717342       10.7111490676
  C         5.7620498842        5.3558146648       13.3289580339
  C        14.1103698186        5.7481522794        7.8378834208
  C         6.5216499543        6.7726022418       11.0483868666
  C        14.5069061890        4.2641747102        9.6963277148
  C         7.2264870018        5.8812904303       13.3460657544
  O        10.1813086692        8.9516411960        5.9576747933
  C         8.2762706470        8.3187611622        7.6572694326
  O         7.6796479266        6.2859672994       11.8206400544
  O        15.1305459695        5.0057179492        8.4297823314
  C         9.6546448232        8.2614799766        7.1172036011
  C         8.0438894811        7.6110645663        8.9876004218
  C        10.5408785410        7.3842850475        7.9686413131
  S         9.6922259851        6.9478460251        9.5907278407
  H         6.8965018925       10.2766701351        5.1039393249
  H         8.6039783336        8.3010582485        4.5669858796
  H        13.8314635210        3.3518485549        9.2453428539
  H         8.0340446748        5.1862159719       13.7309829435
  H        13.2356306102        4.6466893523       11.5724745852
  H         5.8299022530        4.4236981100       12.4898856736
  H        14.9348205618        5.8098485332        5.5885566057
  H        -0.4563927201        8.9131388207       12.9613095196
  O         7.5586178228        8.9642890539       12.8373954936
  O         8.3984678056        9.2711098186       11.7398999716
  H        10.1103785538       12.0310586939       11.5434816008
  H        12.3308524190        4.3980247904       13.9494361893
  H        15.3576581540       14.3435922717       10.3415734093
  H        11.9504657547        7.0807740911       14.1498678093
  H        10.7329221280       14.8964820579        8.5177525444
  H         8.3154438075       14.5056699335        7.6910747100
  H        -0.8280199771       16.2436605799       11.3732041247
  H        10.9388268366        7.2924176097       18.2632270642
  H         5.5224224153        0.7916486040       12.6557722791
  H        10.2985069077        3.3888437526       12.6006004326
  H         7.8398615715        8.8056858402       16.4195051897
  H         8.7493260026        5.8127021926        5.5700115851
  H         3.2968950050       -4.1176768801        9.0474381048
  H        -2.1910514549        1.4972577331        5.9852177533
  H        -0.8753125578       -1.3839286629        6.4946323538
  H        -0.0645302121       -1.1514714510        7.8258054297
  H         5.6236666661        3.3330470946        9.9377169919
  H         4.5622287899        0.0360754181        8.6133237734
  H        -2.3003327647       -1.6038838296        8.6236255571
  H         2.4585297247        2.1066378597        7.4029929277
  H         6.6504049166       19.8713936701        6.2776982573
  H        11.4481234823       11.8217031720        9.9548605270
  H        12.8525136896        9.9676475836       12.4574388834
  H        11.3939926313        8.0054155432       11.5480356792
  H         6.0480953417       11.3614379825        9.0335608321
  H         3.0058056079       15.4264347754       12.6159384402
  H         1.7356966637       11.1460277380       12.6871647339
     165
 i =     9950, time =     4975.000, E =     -5831.5390231635
  H         4.1621710523       -1.3001147449        9.1687308368
  O         4.2643840586       -0.3752628837        9.5721610020
  H         3.7711807406        4.7754679999        9.3294010865
  H         2.8547604001        3.6105112403        9.8062242421
  O         3.6532872748        4.1687915525       10.1577247178
  H         7.0615932903       13.2380838441        8.2502311608
  O         7.3146196826       13.8944980674        7.4781118577
  H        10.9030000444        6.1849759126       13.6672952278
  O        11.7085431717        6.5967251740       13.2035281568
  H         5.9397494793       16.7296393439        7.7488760465
  H         6.2059598286       15.2111175474        7.2894041159
  O         5.3861761557       15.8806930764        7.4770712537
  H        12.8739824517       -7.3488971964       16.0739179159
  H        13.3215947017       -6.3004235077       14.7664922982
  O        13.4265054487       -7.2608550235       15.1711738068
  O        -0.5944099974       -1.9185917971        7.4151410094
  H         7.9540041971        0.3525068411       11.4719381201
  H         8.5996591754        1.9414876156       11.5979916443
  O         8.2595539804        1.1819327872       10.9058656871
  H         7.6122074211       10.7911375632        9.8359654064
  O         7.0401711692       11.5291651039        9.4024959170
  H         4.4028473563       10.8855617652       12.6684743884
  H         6.6588832917        9.5411262034       12.7568830695
  O         5.4074751470       10.6132365297       12.4627111313
  H         6.9632388198        2.3872882271        9.8298182308
  O         6.3373680878        3.1365648270        9.4179412780
  H         9.3162505872       15.5728891374        9.3060112927
  O         9.7931065763       15.6259355038        8.4171022834
  H        15.1269572240       14.0302765393       11.6850311247
  O        14.6169872436       13.8306344646       10.8352926260
  H        13.1529158663        3.0914723276       13.8844912624
  O        12.5224727411        3.7126699615       13.3816933480
  H         4.5437112792        0.2278024302       11.0459275386
  O         4.8047931675        0.9216692013       11.8497445090
  H        11.0349453328       19.0295925122        5.8493540481
  H        10.2979750058       17.6192011263        6.3455789955
  O        11.0857614126       18.2754704418        6.5374014734
  H         7.1508152229       -1.8995161828       10.8037192760
  H         8.1729499957       -1.9447986832       12.0310550983
  O         7.2110113131       -1.5608898403       11.8222356703
  H         9.9264879105        4.1450604957       11.2404257167
  O         9.4815359157        3.6182180195       12.0146581387
  H        15.2908368064       12.1670056060       14.5134064428
  H        14.1997704706       12.0441457174       13.3324629330
  O        14.9717540562       12.6107588668       13.6406855022
  H        11.1599804274       10.2360485833       10.0549501672
  O        10.6414127001       11.1193739876       10.0015560090
  H         1.2503107562        0.8414033378        8.3462248490
  H         2.2443039553       -0.3070252575        8.9095049302
  O         1.2328420161       -0.0752977068        8.7944764539
  H        12.1068922918       11.2916930211       13.1965861925
  O        12.8423878502       10.4929824552       13.2086423868
  H         8.5219606491        8.9547781373       14.8621568787
  O         8.3897341282        8.1611990915       15.5308789591
  H        11.1887177854        2.9812926053        8.4735601199
  H        11.1271456688        1.9005022544        9.6423715550
  O        11.5382737260        2.8371741737        9.5142117691
  H        10.8931392090       13.3275790107       12.1772783821
  O        10.3040006493       12.5168016057       12.3782047545
  H         2.0188046137       15.0114387242       13.6865591128
  H         6.0411445703       11.4710979737       12.5664521141
  O         2.1827836476       14.5801353556       12.7806512267
  H        -1.7673223393        0.7173978183        7.5843745398
  O        -1.7774793431        0.6847068598        6.5386597522
  H         2.6024496355       12.8763731284       12.6137202275
  O         2.5805401945       11.7880355717       12.5172558261
  H         9.9339807379        5.9596875392        5.2737611338
  O         9.1835187053        5.3460405340        4.8772105342
  H        -2.3765300129       -1.4332360001       10.3598623839
  O        -2.9587624644       -1.4537416414        9.4771853147
  H         1.6061832992        3.2059265013        7.2526062796
  O         2.0981556039        2.6039765869        7.9625278697
  H         3.3602182890       -3.4534658148       10.4081091874
  O         3.6315289692       -3.2406326371        9.4099972195
  H         0.8749029072       16.2746958271       11.7272256259
  O        -0.0363648663       16.6819260420       11.6216159592
  H         7.0789582901       20.0967944724        8.0528567275
  O         6.9773104979       20.6196268750        7.1646543819
  H        12.7261976194        8.4307108981       10.4776034540
  O        11.9925658258        8.7162856339       11.1445102282
  H        10.5674158280        7.7696936721       16.5619880609
  O        11.0542086167        7.2063255184       17.2999062432
  H         0.5659449292       11.6155021844        9.0643251121
  H         1.2187111512       10.3079625791        6.9309689924
  C        -0.1091187837       10.6563875857        8.8172068854
  C         0.7319281502        9.7169068657        7.8541240234
  O        -0.5107560077        9.9686897053       10.1296967988
  O         2.0205275330        9.2131417838        8.6127262903
  C         0.6110661908        9.2616746193       10.7088681448
  C         1.8916810611        9.0311300446       10.0198380707
  C         0.4856824522        8.7215453127       12.0541438724
  C         2.7501594344        8.1570377783       10.8744226875
  S         1.9214045553        7.7537416882       12.5759777247
  H        -1.1681439580       10.9695475644        8.3156228949
  H         0.0475555209        8.8186083118        7.4602930267
  H         8.0143670571       10.9359987908        6.3469257664
  H         9.3588750775       10.2305969983        4.3504168287
  H         7.3511562190        6.8790227777       14.0168701979
  H        15.4962577387        3.6757880141       10.2222891026
  H        14.5221276669        6.1016738837       11.1241018349
  H         5.4855139401        5.2308473389       14.5435884908
  C         7.7275181111        9.9124450066        5.8242495245
  C         8.9852395419        9.3675356207        5.0071364201
  C         4.1277596519        7.6180898814       10.6136102672
  C        11.9549305851        7.0022040287        7.7407194295
  S         5.0758661034        8.1583752615        9.0629409471
  S        12.6745847939        7.3158605368        5.9880697117
  C         5.0528102398        6.7949804408       11.5490596123
  C        12.9310753167        6.2828457285        8.5453831866
  O         7.2062887869        8.7977211639        6.7997606962
  O         4.6779796647        6.3779868681       12.8604439429
  O        12.6503658076        6.0273823145        9.9439531623
  C        14.0254752390        6.1733230959        6.3328280294
  C         6.7062808720        7.4836413446        9.7275605178
  C        13.8629691126        5.2633825557       10.6658230066
  C         5.7140104140        5.2831283506       13.4104108154
  C        14.1752771279        5.8211457931        7.7627906812
  C         6.4485019982        6.7973939030       10.9819526496
  C        14.6305036169        4.2260802089        9.6621679357
  C         7.2477137966        5.9467636110       13.2395133496
  O        10.1465420279        9.0445734329        6.1066339411
  C         8.2569360596        8.3712712445        7.6681895588
  O         7.5501565129        6.2654887830       11.7941279518
  O        15.1630531084        4.9099957366        8.3417272632
  C         9.6549593286        8.3076067314        7.2072308738
  C         7.9807180425        7.6908948682        8.9455434816
  C        10.5341260093        7.4708393577        8.0762081637
  S         9.6391490478        6.8929731855        9.5897494099
  H         6.7941890298       10.2078952584        5.1846406993
  H         8.7802508020        8.3684444854        4.4222431227
  H        13.8673097643        3.3680230319        9.2370045082
  H         8.0645105222        5.1585966936       13.4619095793
  H        13.2444311963        4.5434016771       11.4274697487
  H         5.7559091516        4.3344246972       12.7024666260
  H        14.7612734144        5.8121266656        5.4934235404
  H        -0.5099017548        8.7847716327       12.7511223298
  O         7.5787152944        8.9417662282       12.8413068292
  O         8.2776134766        9.1949387747       11.5928214159
  H        10.4351234688       11.9135637429       11.5101578929
  H        12.5134152101        4.6635928135       13.8063154732
  H        15.2449403542       14.1303875171       10.0396507418
  H        12.2063387449        7.2023046953       13.9143176149
  H        10.4955088824       14.8233251992        8.5063633819
  H         8.2080384974       14.3465528384        7.7504396943
  H        -0.5643481509       16.0629028252       10.9518128723
  H        11.4817866827        7.8450495517       18.0247063814
  H         5.8359289111        1.0459299825       11.7640542207
  H        10.3590641044        3.3365375762       12.4915096325
  H         7.9298152353        8.5789619404       16.3644301606
  H         8.5853062621        5.3900282439        5.7470916006
  H         3.7646584839       -4.1809604570        8.9726458753
  H        -2.5343366319        1.3645826329        6.2619661904
  H        -0.8888283715       -1.4199540363        6.5285268931
  H         0.2378409852       -1.3666521999        7.6494669532
  H         5.4394824971        2.9204945879        9.9438015906
  H         4.7781422055        0.2285650433        8.7666037318
  H        -2.2266438245       -1.5883647666        8.7372370891
  H         2.8806050527        2.0520260676        7.4921634588
  H         6.2467639831       20.0909109729        6.6443826643
  H        11.3242936143       11.8702552208        9.6199121869
  H        12.5282329296        9.9772076540       12.3331471170
  H        11.7726926718        7.8490488651       11.8405850318
  H         6.0439723395       11.4512277689        9.8060948455
  H         3.1571910912       14.7853665009       12.5045182795
  H         1.6666387935       11.5332662015       12.8345623676
     165
 i =    10000, time =     5000.000, E =     -5831.5244647474
  H         4.5441016182       -1.3508343756        9.7137021631
  O         4.1976443287       -0.3901719531        9.5715475982
  H         4.0242613393        5.1157412676        9.8176699329
  H         3.1892879632        3.7519711977        9.3740442742
  O         3.6925843202        4.1947916226       10.2131647804
  H         7.2809567481       12.9609004919        8.1156339466
  O         7.3069210814       13.7406220316        7.4593998847
  H        10.8429906266        6.4967059609       13.5475449075
  O        11.7982757105        6.4994153306       13.1380613904
  H         5.9106706015       16.6299939239        8.3630835299
  H         6.1582139927       15.3838346948        7.4162539225
  O         5.3761475588       16.0520802666        7.6740808663
  H        12.7142987448       -7.2660813504       15.7452407928
  H        13.5588171395       -6.2289588080       14.7303884475
  O        13.5200180016       -7.2173665263       15.1112997012
  O        -0.6283728275       -1.8859667558        7.3494865215
  H         8.3023764642        0.4808427656       11.7605550397
  H         9.0263290656        1.9719788603       11.5501967770
  O         8.3183986560        1.2829418814       11.0521268777
  H         7.9896728053       11.0905822215        9.6808782884
  O         6.9745109381       11.3946696783        9.5248502252
  H         4.3824314278       10.3383119775       12.6357472399
  H         6.7236751885        9.5495540504       12.7502114120
  O         5.3804745388       10.6676790726       12.6303013390
  H         6.9339342340        2.9443656284       10.0802902426
  O         6.2557763119        3.3690080086        9.4132648054
  H         9.0754828898       16.0106612395        9.2142192510
  O         9.6563710913       15.6169901780        8.4382120389
  H        15.0505756546       13.6645342036       11.7415633292
  O        14.5464464237       13.8260487642       10.8318801712
  H        13.1618708122        3.1162060179       14.0589537860
  O        12.4906010240        3.7058473681       13.5182750974
  H         4.6064827515        0.5665772033       10.8062284391
  O         4.7613768295        0.8797042461       11.8455839729
  H        10.9201785403       19.2461165513        6.1969028796
  H        10.2985390848       17.6968416314        6.4173558560
  O        11.1349088352       18.2865536961        6.6270726404
  H         7.2030567222       -2.1231350574       11.2542205880
  H         8.1384549365       -1.8783228866       12.4981901829
  O         7.2685956819       -1.5052535226       12.0569617710
  H         9.8073296598        4.0542812784       11.0464321030
  O         9.6683163476        3.6372717663       12.0309618915
  H        15.1697415545       12.2523873369       14.5513889597
  H        14.3377921348       12.0188425480       13.2167341197
  O        15.1041140368       12.6041549459       13.6039000799
  H        10.9736332686       10.0208685168       10.0034102403
  O        10.5618198389       11.0145301088        9.8710080067
  H         1.4298626881        0.7233230222        8.3399286450
  H         2.4963848905       -0.3065336905        9.2073141440
  O         1.5195007367       -0.2658998538        8.7683647802
  H        11.7699275344       10.9627005031       13.3616072531
  O        12.6867955299       10.5451532640       13.1705069834
  H         8.1780891277        8.7891079955       14.6131439651
  O         8.4659419170        8.1099099459       15.3609162804
  H        11.1662864748        3.1689024533        8.3324501851
  H        10.9327598999        2.2541200788        9.7190040206
  O        11.5870691640        2.9884295508        9.3546852553
  H        10.7557243132       13.4476150001       12.1225146435
  O        10.3459405864       12.5185883223       12.3663123903
  H         1.7177255391       15.0700271898       13.7192619217
  H         5.4123079620       11.6283688611       13.1177804206
  O         2.2544786855       14.5666134860       12.9928602772
  H        -2.0770371674        0.7323444957        7.6992951578
  O        -1.8286532511        0.7740327889        6.6904509424
  H         2.7453424058       12.7012327305       12.9263932783
  O         2.6390789987       11.7736082878       12.3784529051
  H         9.3972939844        6.3752211060        5.4168590124
  O         9.2804606936        5.3696975646        5.1185479097
  H        -2.3951023078       -1.8173235536       10.2084599253
  O        -3.0529498792       -1.6406123427        9.3754312488
  H         1.8194992025        3.3336793315        7.2294397128
  O         2.2708129254        2.5688227606        7.7262215348
  H         3.3923366530       -3.8085024814       10.3471552274
  O         3.6445564574       -3.2643402832        9.5106602057
  H         0.8995743208       16.9811270935       11.1963619279
  O        -0.1107200013       16.8704927118       11.5572096846
  H         7.1523505428       20.0543615898        8.0858785419
  O         7.0108004544       20.5787382057        7.1880171490
  H        12.5069164322        8.4892892028       10.3378147951
  O        11.8940436527        8.7245723626       11.1695603967
  H        10.2118825847        7.1667510801       17.0056384480
  O        11.1790450376        7.2301746071       17.3077467737
  H         0.6186116475       11.7269860297        9.2379142285
  H         1.0617516367       10.1562964038        6.8614900195
  C        -0.0377855388       10.7852615542        8.8484267083
  C         0.7411030820        9.7065041650        7.9205075228
  O        -0.5656875498        9.9813427081       10.0854452066
  O         2.1060844384        9.1860723378        8.6578444907
  C         0.4852344737        9.2357480995       10.7419310282
  C         1.7698567336        8.7790623228       10.0165272995
  C         0.3594530820        8.5888861533       12.0562426791
  C         2.7226508255        8.0671376691       10.9362927424
  S         1.9728543085        7.7197250454       12.5544612834
  H        -1.0523358434       11.1004676605        8.2615907619
  H         0.0290845921        8.7683936043        7.7907096530
  H         7.7359281073       10.8746610247        6.4716325821
  H         9.4231284418       10.2339152889        4.4284182765
  H         7.3619915964        6.7754981749       13.9396859176
  H        15.6277215856        3.8188798055       10.0903587953
  H        14.8025999085        6.0432748792       10.7950567159
  H         5.5183789950        5.4664636516       14.4656025285
  C         7.6668122842        9.8643445700        5.8401445464
  C         9.0272424869        9.4041487454        5.1164015386
  C         4.1471938557        7.6690555299       10.6006387498
  C        11.9739914744        7.1791425205        7.7341241847
  S         5.0263021582        8.1400684331        9.0620608834
  S        12.6251292125        7.4236408330        5.9690890094
  C         5.0491068688        6.8297896201       11.5242526086
  C        12.8246237812        6.2360166473        8.4582319424
  O         7.1363282664        8.6748933141        6.7552894338
  O         4.6056768240        6.2298705480       12.7035247686
  O        12.7837400830        6.0714109819        9.9022544259
  C        14.1542445475        6.3281910887        6.3784366565
  C         6.6622915868        7.5408235993        9.7644145828
  C        13.9886581896        5.2477457421       10.5552291195
  C         5.6238982375        5.2981039343       13.3510623030
  C        14.0524457236        5.7133082986        7.6835993091
  C         6.4341434252        6.8502561897       10.9868524812
  C        14.6598880480        4.1915738243        9.5655856616
  C         7.1899534987        5.8280317408       13.1978294404
  O        10.1350558823        9.0711689368        6.1111121379
  C         8.1815807137        8.2847093241        7.6617304624
  O         7.4973850229        6.1322677688       11.6326690924
  O        15.1566952764        4.9648775203        8.2809436479
  C         9.6472900640        8.4333124172        7.3277715110
  C         7.9745887446        7.6869841576        9.0273732808
  C        10.5807408026        7.6193195709        8.1396782197
  S         9.5248176617        6.8222809675        9.6043998332
  H         6.7905845021       10.0322914956        5.0877919054
  H         8.7585270504        8.4421176208        4.4780120066
  H        13.9671472952        3.2535597783        9.2283659202
  H         7.9426119821        4.9764684084       13.4507075846
  H        13.4744611782        4.6685974550       11.4946627623
  H         5.5146831057        4.2783367723       12.8091277987
  H        15.0612244158        6.1264599121        5.6664576301
  H        -0.4242866229        8.7968421766       12.9439053020
  O         7.5906686628        9.0325847298       12.8104751898
  O         8.1681830995        9.2353385739       11.4623287309
  H        10.4919982684       11.9956504135       11.4694858741
  H        12.8768246693        4.6722545393       13.4172801871
  H        15.2927931630       14.1198235972       10.1364050387
  H        12.5034687721        6.7707361509       13.8875858087
  H        10.2796854137       15.0099711057        8.9574842234
  H         8.1349986369       14.3197688537        7.6993461098
  H        -0.3280875440       15.8740645690       11.3724768227
  H        11.2782176539        8.1013364877       17.7937102099
  H         5.7191902399        0.6373456618       12.1636357851
  H        10.6194139440        3.6426023812       12.3716139601
  H         7.9373277421        8.4198548604       16.2183010714
  H         8.4724364064        5.1975837516        5.7974690955
  H         3.9203823812       -3.9848645127        8.8192619063
  H        -2.3100005312        1.6242013817        6.3830728466
  H        -1.0607070422       -1.2134948767        6.7103926224
  H         0.1910944291       -1.2820800571        7.6940165238
  H         5.4780399483        3.5436235776       10.0411467874
  H         4.6114758149       -0.0700302374        8.6300717465
  H        -2.3322959169       -1.4453500746        8.6502005890
  H         3.2823840288        2.5758974869        7.4644177881
  H         6.0429254438       20.5319011451        6.9220965541
  H        11.0904834336       11.5822964406        9.1301272299
  H        12.4959193469       10.0202837196       12.2514225107
  H        11.5648383234        7.8191127743       11.5753139905
  H         6.3920685648       10.6827841790        9.9531619114
  H         3.0904083377       15.1038837795       12.6282558801
  H         1.6132438016       11.5597716291       12.3362787979
