      28
 i =        0, time =        0.000, E =      -138.9427538703
  H         8.5623508900        8.6859174800        5.4614346500
  H         8.2304800200        7.6354715400        6.5946185200
  H         6.7962488100        8.6391382100        4.0015949600
  H         7.1810580400       10.1028631200        3.8275517400
  H         5.3426163700       11.0843472200        4.2847614100
  H         6.4043200300       11.2213670800        5.3807954500
  H         5.9671428900        7.1472700700        6.2478121500
  H         6.1379353800        6.6736003400        7.7346764000
  H         6.0744775000        9.7026966400        6.7841946800
  H         7.5883424800        9.8149774700        6.8581329100
  H         3.7161324100       10.1664458800        5.7657385600
  H         4.3134523500        9.0209380100        4.9952316100
  O         8.8609201000        8.3367800900        6.3103392100
  O         7.5488637400        9.2086456500        3.7365216100
  O         6.1848141300       11.5449441500        4.4680668300
  O         6.4710334100        6.4961598000        6.8189076500
  O         6.7688458900       10.3757656500        7.0198203800
  O         3.8608544500        9.8975688100        4.8339664300
      28
 i =        1, time =        0.500, E =      -139.0024595849
  H         8.5645442611        8.6839119313        5.4580547666
  H         8.2287990451        7.6326660840        6.5893093221
  H         6.8059152348        8.6327515561        4.0042091029
  H         7.1891950516       10.1005647176        3.8286913864
  H         5.3452037887       11.0813010833        4.2909862998
  H         6.4042462250       11.2186832501        5.3842213275
  H         5.9609773105        7.1407919637        6.2450636440
  H         6.1325760829        6.6777841353        7.7298658604
  H         6.0736327745        9.7129934836        6.7815259824
  H         7.5859123447        9.8233204314        6.8551758176
  H         3.7191433382       10.1654315008        5.7723102447
  H         4.3126733831        9.0237399488        4.9890605969
  O         8.8600452009        8.3364608535        6.3110045711
  O         7.5486372745        9.2105696264        3.7361096779
  O         6.1870153569       11.5455590277        4.4679566270
  O         6.4708157713        6.4945153752        6.8196863802
  O         6.7684126109       10.3760762884        7.0197560949
  O         3.8615086296        9.8974485983        4.8332144930
      28
 i =        2, time =        1.000, E =      -139.0031313504
  H         8.5657907783        8.6815156603        5.4530969871
  H         8.2270738110        7.6305490684        6.5829289696
  H         6.8153870856        8.6265992012        4.0069937753
  H         7.1961755710       10.1005103059        3.8303104375
  H         5.3473041232       11.0781775680        4.2975181013
  H         6.4041403759       11.2166907932        5.3869021430
  H         5.9547661227        7.1344396117        6.2425811399
  H         6.1275983045        6.6817059162        7.7235581493
  H         6.0727493964        9.7233105938        6.7790608682
  H         7.5825150822        9.8325642349        6.8527865256
  H         3.7221987857       10.1644470282        5.7777555933
  H         4.3125679052        9.0260696782        4.9828994783
  O         8.8592326260        8.3361349523        6.3118167188
  O         7.5484986205        9.2123081499        3.7356458300
  O         6.1892384693       11.5461542755        4.4678868429
  O         6.4705704701        6.4928965481        6.8205140399
  O         6.7680321844       10.3762806842        7.0196798476
  O         3.8621341739        9.8973448505        4.8325274395
      28
 i =        3, time =        1.500, E =      -139.0031949335
  H         8.5662720200        8.6786301420        5.4469470768
  H         8.2253095303        7.6290938379        6.5755700036
  H         6.8244770962        8.6207307987        4.0099727649
  H         7.2017102437       10.1030411487        3.8324815748
  H         5.3489325152       11.0750393385        4.3042458074
  H         6.4040470610       11.2155511549        5.3886190553
  H         5.9486725905        7.1280505884        6.2404257743
  H         6.1228990304        6.6853998323        7.7162364207
  H         6.0715446981        9.7332650344        6.7767258959
  H         7.5786173998        9.8422855564        6.8508674617
  H         3.7253518798       10.1633443669        5.7816399393
  H         4.3132071399        9.0276945680        4.9767870256
  O         8.8584726717        8.3358125002        6.3127457681
  O         7.5484767867        9.2138358245        3.7351246029
  O         6.1914803001       11.5467200318        4.4678752293
  O         6.4702943449        6.4913094777        6.8213574562
  O         6.7676936132       10.3764283250        7.0196044364
  O         3.8627245490        9.8972819318        4.8319311029
      28
 i =        4, time =        2.000, E =      -139.0030961572
  H         8.5662049965        8.6751335834        5.4400983169
  H         8.2234754812        7.6282273147        6.5673544957
  H         6.8330184867        8.6152052736        4.0131764202
  H         7.2056535550       10.1081440041        3.8352485004
  H         5.3501474385       11.0719640621        4.3110703898
  H         6.4040337011       11.2153768106        5.3892620983
  H         5.9428256319        7.1215226801        6.2386006112
  H         6.1183535134        6.6889079824        7.7084466161
  H         6.0697373297        9.7424707108        6.7744179917
  H         7.5747693095        9.8520097343        6.8492894147
  H         3.7286456322       10.1620079568        5.7836505675
  H         4.3146538513        9.0284489054        4.9707724051
  O         8.8577554049        8.3355073944        6.3137527866
  O         7.5485901741        9.2151485537        3.7345421750
  O         6.1937326657       11.5472469078        4.4679322448
  O         6.4699876086        6.4897536252        6.8221820843
  O         6.7673800564       10.3765716002        7.0195455283
  O         3.8632724041        9.8972776799        4.8314429714
      28
 i =        5, time =        2.500, E =      -139.0028899587
  H         8.5658226474        8.6709129013        5.4330822990
  H         8.2215141337        7.6278366138        6.5584303619
  H         6.8408677361        8.6100922878        4.0166325300
  H         7.2080015951       10.1154521024        3.8386201508
  H         5.3510273279       11.0690343868        4.3179054841
  H         6.4041850832       11.2162333270        5.3888330708
  H         5.9373202300        7.1147993164        6.2370655613
  H         6.1138246506        6.6922860418        7.7007585232
  H         6.0670947136        9.7505985294        6.7720363962
  H         7.5715492318        9.8612522270        6.8479066128
  H         3.7320984546       10.1603705388        5.7836773219
  H         4.3169402355        9.0282424192        4.9649050819
  O         8.8570715161        8.3352356220        6.3147945365
  O         7.5488465666        9.2162643086        3.7338974526
  O         6.1959837243       11.5477271976        4.4680607520
  O         6.4696530696        6.4882235084        6.8229541215
  O         6.7670695708       10.3767605712        7.0195193948
  O         3.8637780518        9.8973424902        4.8310676911
      28
 i =        6, time =        3.000, E =      -139.0026495030
  H         8.5653593439        8.6658848901        5.4264086585
  H         8.2193522076        7.6277762764        6.5489682451
  H         6.8479216519        8.6054734471        4.0203553293
  H         7.2088714415       10.1243084338        3.8425691227
  H         5.3516724816       11.0663434585        4.3246709212
  H         6.4046060450       11.2181401702        5.3874499311
  H         5.9322422538        7.1078349538        6.2357710287
  H         6.1091625345        6.6956006680        7.6937546877
  H         6.0634933388        9.7574163310        6.7695116333
  H         7.5694984585        9.8695572161        6.8465733362
  H         3.7357008394       10.1584166870        5.7817847498
  H         4.3200375844        9.0271011697        4.9592143302
  O         8.8564125323        8.3350134228        6.3158277092
  O         7.5492433085        9.2172190054        3.7331924779
  O         6.1982216517       11.5481546079        4.4682562111
  O         6.4692945764        6.4867134536        6.8236399321
  O         6.7667358514       10.3770377116        7.0195401036
  O         3.8642456579        9.8974763033        4.8308001015
      28
 i =        7, time =        3.500, E =      -139.0024572366
  H         8.5650354499        8.6600125629        5.4205145279
  H         8.2169137387        7.6278847135        6.5391526734
  H         6.8541208840        8.6014404166        4.0243425874
  H         7.2084630474       10.1338753686        3.8470372448
  H         5.3521904161       11.0639859866        4.3312915211
  H         6.4054172789       11.2210738853        5.3853365311
  H         5.9276648020        7.1005954475        6.2346592176
  H         6.1042327590        6.6989128256        7.6879542100
  H         6.0589540362        9.7628162651        6.7668183800
  H         7.5690390000        9.8765461216        6.8451630117
  H         3.7394139493       10.1561857625        5.7782118373
  H         4.3238632692        9.0251519791        4.9537091620
  O         8.8557710050        8.3348551697        6.3168127282
  O         7.5497696634        9.2180596014        3.7324322008
  O         6.2004335786       11.5485246229        4.4685074442
  O         6.4689156564        6.4852186910        6.8242107394
  O         6.7663515443       10.3774328736        7.0196174883
  O         3.8646815512        9.8976691969        4.8306254484
      28
 i =        8, time =        4.000, E =      -139.0023678094
  H         8.5650412150        8.6533155304        5.4157289853
  H         8.2141324362        7.6280085310        6.5291708472
  H         6.8594440609        8.5980941145        4.0285816760
  H         7.2070171837       10.1432554286        3.8519464242
  H         5.3526853592       11.0620472720        4.3377011489
  H         6.4067467433       11.2249700639        5.3828038847
  H         5.9236244207        7.0930898771        6.2336379113
  H         6.0989552673        6.7022602033        7.6837205011
  H         6.0536270696        9.7667992318        6.7639661737
  H         7.5703895705        9.8819670176        6.8435854401
  H         3.7431810719       10.1537576167        5.7733623273
  H         4.3282927137        9.0226086288        4.9483959615
  O         8.8551403203        8.3347711917        6.3177167096
  O         7.5504096443        9.2188366157        3.7316235601
  O         6.2026080208       11.5488350365        4.4687976606
  O         6.4685185026        6.4837333518        6.8246493917
  O         6.7658937942       10.3779610046        7.0197564294
  O         3.8650995660        9.8979035516        4.8305186060
      28
 i =        9, time =        4.500, E =      -139.0023906709
  H         8.5655299408        8.6458731917        5.4122509397
  H         8.2109654732        7.6280185106        6.5192071181
  H         6.8639020161        8.5955385312        4.0330488549
  H         7.2047805729       10.1516018338        3.8572076420
  H         5.3532465118       11.0605963145        4.3438430245
  H         6.4087209314       11.2297340022        5.3802203657
  H         5.9201226392        7.0853637652        6.2325923214
  H         6.0933241600        6.7056415505        7.6812145217
  H         6.0477871891        9.7694724400        6.7609997940
  H         7.5735234753        9.8857174202        6.8417979318
  H         3.7469308868       10.1512499430        5.7677826351
  H         4.3331784323        9.0197335981        4.9432800997
  O         8.8545141857        8.3347666649        6.3185153355
  O         7.5511445984        9.2195975042        3.7307748572
  O         6.2047361686       11.5490859456        4.4691061866
  O         6.4681024112        6.4822519246        6.8249526650
  O         6.7653473607       10.3786208646        7.0199563118
  O         3.8655131132        9.8981561426        4.8304453388
      28
 i =       10, time =        5.000, E =      -139.0024776550
  H         8.5666191297        8.6378199681        5.4101430329
  H         8.2074055848        7.6278212601        6.5094412091
  H         6.8675455225        8.5938771583        4.0377027675
  H         7.2019828306       10.1581973988        3.8627279969
  H         5.3539455068       11.0596870007        4.3496680362
  H         6.4114594470       11.2352532003        5.3779821652
  H         5.9171471937        7.0774700027        6.2314157209
  H         6.0874081392        6.7090146178        7.6803966095
  H         6.0418060280        9.7710256279        6.7579999890
  H         7.5781643649        9.8878472888        6.8398130699
  H         3.7505801928       10.1488088589        5.7621135581
  H         4.3383465127        9.0168294010        4.9383611029
  O         8.8538862792        8.3348410836        6.3191934540
  O         7.5519547328        9.2203818243        3.7298953790
  O         6.2068101036       11.5492791133        4.4694105728
  O         6.4676627998        6.4807715967        6.8251296802
  O         6.7647070924       10.3793963193        7.0202105576
  O         3.8659378765        9.8983994537        4.8303657495
