     120
 i =        0, time =        0.000, E =      -553.2822085095
  N       -12.8659850000       -1.4712100000       -2.5643360000
  H       -12.8730320000       -0.4514110000       -2.4633050000
  C       -11.6495430000       -2.1642550000       -2.2664010000
  H       -11.5850080000       -3.0760770000       -2.8699970000
  C       -11.5782320000       -2.5526580000       -0.7717310000
  H       -12.4516060000       -3.1591980000       -0.5040320000
  H       -10.6792550000       -3.1424700000       -0.5608390000
  H       -11.5711350000       -1.6507430000       -0.1476430000
  C       -10.5176330000       -1.2418640000       -2.5797970000
  O       -10.6182580000        0.0000000000       -2.6419830000
  N        -9.3603060000       -1.9003520000       -2.6539710000
  H        -9.3372070000       -2.9215920000       -2.5721120000
  C        -8.1568140000       -1.2111860000       -2.3088200000
  H        -8.0274590000       -0.3262670000       -2.9384520000
  C        -8.1587860000       -0.7805810000       -0.8249910000
  H        -9.0240320000       -0.1378780000       -0.6254530000
  H        -8.2203870000       -1.6623560000       -0.1755890000
  H        -7.2544710000       -0.2140460000       -0.5776760000
  C        -7.0567060000       -2.1976180000       -2.5306670000
  O        -7.2552850000       -3.4233020000       -2.6408100000
  N        -5.8523570000       -1.6304310000       -2.4927700000
  H        -5.7599770000       -0.6168620000       -2.3913930000
  C        -4.6942340000       -2.4012750000       -2.1597490000
  H        -4.6235900000       -3.2859950000       -2.8001790000
  C        -4.7122430000       -2.8397490000       -0.6798640000
  H        -5.6157560000       -3.4285240000       -0.4796970000
  H        -3.8403930000       -3.4592020000       -0.4422630000
  H        -4.7228610000       -1.9586110000       -0.0269520000
  C        -3.5407810000       -1.4737220000       -2.3875460000
  O        -3.6806970000       -0.2323150000       -2.4102120000
  N        -2.3574530000       -2.0859870000       -2.4621810000
  H        -2.2902820000       -3.1040300000       -2.3881660000
  C        -1.1840310000       -1.3161360000       -2.1662270000
  H        -1.1749290000       -0.4051160000       -2.7749200000
  C        -1.1300080000       -0.9233460000       -0.6729540000
  H        -2.0423380000       -0.3786720000       -0.4017360000
  H        -1.0610260000       -1.8234550000       -0.0500970000
  H        -0.2704810000       -0.2757030000       -0.4675810000
  C         0.0000000000       -2.1725640000       -2.4888720000
  O        -0.0467640000       -3.4186250000       -2.5630710000
  N       -12.8744130000       -6.5013390000       -2.5640850000
  H       -12.8602030000       -5.4805210000       -2.4768730000
  C       -11.6720940000       -7.2118120000       -2.2498920000
  H       -11.6080210000       -8.1209090000       -2.8558630000
  C       -11.6283980000       -7.6037080000       -0.7553480000
  H       -12.5146800000       -8.1969850000       -0.5001840000
  H       -10.7412890000       -8.2067410000       -0.5325810000
  H       -11.6171560000       -6.7034500000       -0.1288400000
  C       -10.5278690000       -6.2989950000       -2.5473030000
  O       -10.6259060000       -5.0597920000       -2.6407390000
  N        -9.3670630000       -6.9504590000       -2.5760840000
  H        -9.3318790000       -7.9716410000       -2.5027420000
  C        -8.1712910000       -6.2337630000       -2.2654770000
  H        -8.0777230000       -5.3496180000       -2.9033010000
  C        -8.1502360000       -5.7919250000       -0.7854130000
  H        -9.0269780000       -5.1686680000       -0.5731530000
  H        -8.1784960000       -6.6704030000       -0.1290660000
  H        -7.2549720000       -5.2023540000       -0.5598920000
  C        -7.0601580000       -7.1995550000       -2.5155780000
  O        -7.2483360000       -8.4252630000       -2.6398650000
  N        -5.8593020000       -6.6245150000       -2.4900300000
  H        -5.7721780000       -5.6116750000       -2.3773630000
  C        -4.6980960000       -7.3946680000       -2.1643060000
  H        -4.6281840000       -8.2772450000       -2.8078640000
  C        -4.7082610000       -7.8370960000       -0.6853120000
  H        -5.6086070000       -8.4295420000       -0.4816080000
  H        -3.8327390000       -8.4538150000       -0.4534630000
  H        -4.7183540000       -6.9570990000       -0.0307470000
  C        -3.5477980000       -6.4651260000       -2.3930970000
  O        -3.6856100000       -5.2241740000       -2.4105570000
  N        -2.3646630000       -7.0713010000       -2.4727750000
  H        -2.2841450000       -8.0891190000       -2.4063250000
  C        -1.1931370000       -6.2960620000       -2.1884130000
  H        -1.1758570000       -5.3959070000       -2.8129160000
  C        -1.1372830000       -5.8799660000       -0.7015700000
  H        -2.0473830000       -5.3282920000       -0.4379630000
  H        -1.0707950000       -6.7707900000       -0.0651090000
  H        -0.2752200000       -5.2322500000       -0.5067070000
  C        -0.0239860000       -7.1754240000       -2.4952560000
  O        -0.1112980000       -8.4206550000       -2.5631620000
  N       -12.8699970000      -11.4716340000       -2.5586030000
  H       -12.8784290000      -10.4505080000       -2.4743850000
  C       -11.6508690000      -12.1595830000       -2.2559930000
  H       -11.5879850000      -13.0780450000       -2.8486340000
  C       -11.5727440000      -12.5300830000       -0.7566140000
  H       -12.4429070000      -13.1358260000       -0.4778830000
  H       -10.6709810000      -13.1144100000       -0.5424500000
  H       -11.5650030000      -11.6207290000       -0.1433820000
  C       -10.5186380000      -11.2430760000       -2.5794660000
  O       -10.6172600000      -10.0009230000       -2.6430800000
  N        -9.3621510000      -11.9028690000       -2.6553180000
  H        -9.3407720000      -12.9243730000       -2.5733280000
  C        -8.1585900000      -11.2115670000       -2.3125980000
  H        -8.0315670000      -10.3264760000       -2.9424930000
  C        -8.1583210000      -10.7812250000       -0.8284740000
  H        -9.0256610000      -10.1424340000       -0.6253450000
  H        -8.2146220000      -11.6636350000       -0.1794510000
  H        -7.2557440000      -10.2108970000       -0.5838060000
  C        -7.0566910000      -12.1955180000       -2.5334580000
  O        -7.2543600000      -13.4213690000       -2.6415270000
  N        -5.8520290000      -11.6293170000       -2.4929230000
  H        -5.7581160000      -10.6154080000       -2.3958890000
  C        -4.6979120000      -12.4018670000       -2.1492460000
  H        -4.6197050000      -13.2840520000       -2.7926200000
  C        -4.7327410000      -12.8468800000       -0.6716220000
  H        -5.6416720000      -13.4307600000       -0.4821510000
  H        -3.8670950000      -13.4732700000       -0.4287910000
  H        -4.7434640000      -11.9689790000       -0.0143980000
  C        -3.5410930000      -11.4741770000       -2.3632300000
  O        -3.6809960000      -10.2335210000       -2.4099360000
  N        -2.3572140000      -12.0877670000       -2.4012550000
  H        -2.2890770000      -13.1049490000       -2.3206540000
  C        -1.1838520000      -11.3123540000       -2.1237160000
  H        -1.1811520000      -10.4107140000       -2.7461420000
  C        -1.1232640000      -10.8949850000       -0.6379760000
  H        -2.0329850000      -10.3421620000       -0.3746540000
  H        -1.0556270000      -11.7844310000        0.0000000000
  H        -0.2607700000      -10.2469890000       -0.4449610000
  C        -0.0019850000      -12.1720190000       -2.4438990000
  O        -0.0474350000      -13.4198120000       -2.4855230000
     120
 i =        1, time =        0.500, E =      -553.2779447413
  N       -12.8626303513       -1.4732835222       -2.5645735755
  H       -12.8683876813       -0.4547486171       -2.4667444021
  C       -11.6506973529       -2.1658281239       -2.2664010000
  H       -11.5932887716       -3.0587748183       -2.8817965880
  C       -11.5765589482       -2.5480076925       -0.7732017563
  H       -12.4490232675       -3.1536147621       -0.5095589028
  H       -10.6673555479       -3.1421754685       -0.5662225972
  H       -11.5635992634       -1.6633438157       -0.1569422747
  C       -10.5195912525       -1.2446116474       -2.5797970000
  O       -10.6163970516       -0.0018885992       -2.6420796292
  N        -9.3558272358       -1.9017247261       -2.6546200254
  H        -9.3231014391       -2.9267514334       -2.5654557504
  C        -8.1577644300       -1.2079671589       -2.3088200000
  H        -8.0274423470       -0.3228991799       -2.9479251298
  C        -8.1607042701       -0.7810573001       -0.8223308222
  H        -9.0251835904       -0.1223136934       -0.6244546325
  H        -8.2037470081       -1.6569549469       -0.1723211664
  H        -7.2552409520       -0.2262333792       -0.5674886403
  C        -7.0576736139       -2.1965244628       -2.5306670000
  O        -7.2545770241       -3.4220213053       -2.6404166625
  N        -5.8529395027       -1.6318788142       -2.4903790206
  H        -5.7556648096       -0.6117474212       -2.3918978222
  C        -4.6892162678       -2.4040280588       -2.1597490000
  H        -4.6234238448       -3.2891227754       -2.7871788464
  C        -4.7123198249       -2.8410273352       -0.6864031472
  H        -5.6178661865       -3.4267500533       -0.4884260840
  H        -3.8334999511       -3.4641747106       -0.4292291833
  H        -4.7142174835       -1.9470572438       -0.0220362522
  C        -3.5446792016       -1.4723961542       -2.3875460000
  O        -3.6801183780       -0.2321153903       -2.4097700058
  N        -2.3614604444       -2.0864381773       -2.4604029523
  H        -2.3012811870       -3.1033237959       -2.3908359177
  C        -1.1844408900       -1.3128826540       -2.1662270000
  H        -1.1669200263       -0.4108644433       -2.7692716534
  C        -1.1276179783       -0.9182299715       -0.6697980103
  H        -2.0318936341       -0.3755910655       -0.4092849490
  H        -1.0670947920       -1.8071712955       -0.0435087376
  H        -0.2760592365       -0.2861880945       -0.4764626301
  C         0.0002841501       -2.1767896182       -2.4888720000
  O        -0.0451700033       -3.4195146493       -2.5637731712
  N       -12.8704916150       -6.5000131918       -2.5637221460
  H       -12.8627735274       -5.4806913301       -2.4891985759
  C       -11.6723892401       -7.2113831627       -2.2498920000
  H       -11.6066008008       -8.1194929153       -2.8689054785
  C       -11.6298530808       -7.6062941642       -0.7563518671
  H       -12.5194906008       -8.2007628651       -0.5031564619
  H       -10.7390849176       -8.2118861053       -0.5328639102
  H       -11.6313568890       -6.7173652858       -0.1289311234
  C       -10.5287163791       -6.3001938580       -2.5473030000
  O       -10.6281842493       -5.0584495528       -2.6398508228
  N        -9.3719060595       -6.9493390663       -2.5724067635
  H        -9.3319046344       -7.9845233779       -2.5045163927
  C        -8.1723761927       -6.2321260611       -2.2654770000
  H        -8.0820528969       -5.3466718692       -2.8979878426
  C        -8.1505481975       -5.7919605846       -0.7822767172
  H        -9.0357162245       -5.1586068458       -0.5683030489
  H        -8.1606077078       -6.6615262560       -0.1280915501
  H        -7.2540624317       -5.2002162045       -0.5728261708
  C        -7.0610317367       -7.2037062883       -2.5155780000
  O        -7.2503122964       -8.4272347880       -2.6399780882
  N        -5.8566595702       -6.6249322131       -2.4909458888
  H        -5.7569874872       -5.6155897414       -2.3654553357
  C        -4.6977391057       -7.3949356431       -2.1643060000
  H        -4.6163941933       -8.2743416330       -2.8113103375
  C        -4.7093382863       -7.8382877564       -0.6832690911
  H        -5.5993263651       -8.4252372266       -0.4905980484
  H        -3.8315954857       -8.4552663560       -0.4515832888
  H        -4.7215421483       -6.9483722187       -0.0372380664
  C        -3.5459926884       -6.4673985064       -2.3930970000
  O        -3.6838102455       -5.2270458123       -2.4100077142
  N        -2.3667795480       -7.0682086761       -2.4741725093
  H        -2.2778065592       -8.0780827276       -2.3954320404
  C        -1.1915485443       -6.2920058130       -2.1884130000
  H        -1.1716452848       -5.3938034768       -2.8108713148
  C        -1.1350060826       -5.8791852353       -0.7070090158
  H        -2.0412815173       -5.3201017581       -0.4184419437
  H        -1.0716239932       -6.7785893505       -0.0690601204
  H        -0.2701050777       -5.2472014013       -0.5006714359
  C        -0.0257952422       -7.1718940345       -2.4952560000
  O        -0.1131792872       -8.4224569889       -2.5641523338
  N       -12.8712480139      -11.4734004341       -2.5625083013
  H       -12.8816457426      -10.4588822756       -2.4866740324
  C       -11.6464992977      -12.1610615823       -2.2559930000
  H       -11.5874451562      -13.0902299563       -2.8450747365
  C       -11.5737002746      -12.5329488551       -0.7558630014
  H       -12.4255488104      -13.1403327017       -0.4819786169
  H       -10.6637707337      -13.0976770461       -0.5587405870
  H       -11.5616159626      -11.6290458923       -0.1443454845
  C       -10.5231557842      -11.2431080160       -2.5794660000
  O       -10.6188107567       -9.9984048845       -2.6409403868
  N        -9.3647125878      -11.9037697544       -2.6562167970
  H        -9.3443552068      -12.9199850290       -2.5646912444
  C        -8.1591089831      -11.2076210196       -2.3125980000
  H        -8.0330498976      -10.3193673698       -2.9488517844
  C        -8.1570052556      -10.7770367880       -0.8254030819
  H        -9.0346894754      -10.1446728064       -0.6200967782
  H        -8.2168986349      -11.6692912619       -0.1793142876
  H        -7.2648548110      -10.2068270796       -0.5821183342
  C        -7.0566882701      -12.1964249942       -2.5334580000
  O        -7.2544945513      -13.4255218939       -2.6419663217
  N        -5.8507177175      -11.6314297873       -2.4950516837
  H        -5.7564573797      -10.6040140953       -2.3924966727
  C        -4.6975258299      -12.4023662900       -2.1492460000
  H        -4.6132543500      -13.2797142118       -2.8047467397
  C        -4.7319824584      -12.8450939882       -0.6734697516
  H        -5.6424467566      -13.4254704926       -0.4818516879
  H        -3.8673725526      -13.4811354540       -0.4268007731
  H        -4.7530282512      -11.9761168501       -0.0176654930
  C        -3.5386145670      -11.4760813402       -2.3632300000
  O        -3.6819765499      -10.2329717827       -2.4119872323
  N        -2.3582517931      -12.0868505581       -2.4018008142
  H        -2.2900085506      -13.0812808090       -2.3122289372
  C        -1.1839441283      -11.3165201307       -2.1237160000
  H        -1.1769131992      -10.3981300728       -2.7373938156
  C        -1.1285384476      -10.8915046760       -0.6416329747
  H        -2.0244763924      -10.3434113506       -0.3758378033
  H        -1.0553817197      -11.7775233935        0.0105503091
  H        -0.2648006937      -10.2372147951       -0.4355513484
  C        -0.0054473801      -12.1732182966       -2.4438990000
  O        -0.0446359380      -13.4168446863       -2.4835561939
     120
 i =        2, time =        1.000, E =      -553.2664328314
  N       -12.8593224944       -1.4753413518       -2.5647942329
  H       -12.8637674830       -0.4582341911       -2.4702447842
  C       -11.6518497157       -2.1673648700       -2.2664010000
  H       -11.6015165047       -3.0420627276       -2.8937278418
  C       -11.5748190409       -2.5434979502       -0.7746934534
  H       -12.4465074200       -3.1481408081       -0.5151131535
  H       -10.6561108623       -3.1415110709       -0.5718187021
  H       -11.5560349861       -1.6746833156       -0.1654474008
  C       -10.5214908735       -1.2473304579       -2.5797970000
  O       -10.6145967408       -0.0038136544       -2.6421395941
  N        -9.3513832190       -1.9031352771       -2.6552568224
  H        -9.3091578691       -2.9312775931       -2.5589581130
  C        -8.1587043172       -1.2047103539       -2.3088200000
  H        -8.0276063124       -0.3200201333       -2.9569905258
  C        -8.1626565000       -0.7814567091       -0.8196504276
  H        -9.0258565804       -0.1072721654       -0.6236191870
  H        -8.1873989066       -1.6519365498       -0.1688780436
  H        -7.2557938793       -0.2382064145       -0.5574710642
  C        -7.0586219736       -2.1954521623       -2.5306670000
  O        -7.2538411180       -3.4207448284       -2.6400094227
  N        -5.8535039594       -1.6332627635       -2.4879831154
  H        -5.7515467825       -0.6074380338       -2.3925482903
  C        -4.6842507172       -2.4067630131       -2.1597490000
  H        -4.6232939121       -3.2924798925       -2.7745943823
  C        -4.7123328605       -2.8422711153       -0.6927988166
  H        -5.6199594131       -3.4249307963       -0.4972760786
  H        -3.8273053016       -3.4686788650       -0.4166114421
  H        -4.7056393885       -1.9364488706       -0.0178388053
  C        -3.5485307731       -1.4710582983       -2.3875460000
  O        -3.6795184442       -0.2319137972       -2.4092906794
  N        -2.3654553203       -2.0868693682       -2.4585922601
  H        -2.3122518426       -3.1025807619       -2.3935315027
  C        -1.1848555561       -1.3097054758       -2.1662270000
  H        -1.1590991939       -0.4160796459       -2.7640209908
  C        -1.1252664882       -0.9131615649       -0.6666780843
  H        -2.0220480530       -0.3720350158       -0.4167380550
  H        -1.0730824764       -1.7914069334       -0.0366309183
  H        -0.2805492802       -0.2958431291       -0.4851512463
  C         0.0005843595       -2.1809885006       -2.4888720000
  O        -0.0436100321       -3.4204273365       -2.5644681903
  N       -12.8666324954       -6.4986762611       -2.5633442225
  H       -12.8652228421       -5.4808764998       -2.5015521953
  C       -11.6726819619       -7.2110090904       -2.2498920000
  H       -11.6053615100       -8.1175733383       -2.8815210001
  C       -11.6313208824       -7.6089714349       -0.7573409050
  H       -12.5240992248       -8.2045193687       -0.5063812200
  H       -10.7371838283       -8.2167884589       -0.5332972369
  H       -11.6454332845       -6.7306770795       -0.1286671740
  C       -10.5295886528       -6.3013063129       -2.5473030000
  O       -10.6305228054       -5.0571249831       -2.6389066564
  N        -9.3767106129       -6.9483424562       -2.5687160198
  H        -9.3320755051       -7.9959192080       -2.5064433987
  C        -8.1734867090       -6.2305008131       -2.2654770000
  H        -8.0864441554       -5.3438125115       -2.8927509363
  C        -8.1509026094       -5.7919012850       -0.7791318464
  H        -9.0437028514       -5.1491664285       -0.5637326893
  H        -8.1427928679       -6.6531626853       -0.1267085722
  H        -7.2531424918       -5.1980055883       -0.5857845559
  C        -7.0618787433       -7.2078434143       -2.5155780000
  O        -7.2522947505       -8.4292087426       -2.6400628530
  N        -5.8540426434       -6.6253573003       -2.4918669002
  H        -5.7420981460       -5.6195674384       -2.3536913671
  C        -4.6973634834       -7.3952451132       -2.1643060000
  H        -4.6048343187       -8.2713049810       -2.8146596748
  C        -4.7103401758       -7.8394379240       -0.6812089948
  H        -5.5908791056       -8.4214564412       -0.4994917714
  H        -3.8305723811       -8.4565451364       -0.4497796552
  H        -4.7246877210       -6.9398981948       -0.0437566503
  C        -3.5442136130       -6.4696236616       -2.3930970000
  O        -3.6819879897       -5.2298990223       -2.4094300142
  N        -2.3688433799       -7.0651055451       -2.4755511463
  H        -2.2716202087       -8.0674774631       -2.3845945884
  C        -1.1899977369       -6.2879259800       -2.1884130000
  H        -1.1675548111       -5.3916605657       -2.8089149481
  C        -1.1327654739       -5.8784356901       -0.7123454204
  H        -2.0347808675       -5.3121794411       -0.3993399874
  H        -1.0724777312       -6.7859971125       -0.0733210828
  H        -0.2646554990       -5.2619645438       -0.4947709355
  C        -0.0275489105       -7.1684538021       -2.4952560000
  O        -0.1150366217       -8.4241891504       -2.5651037174
  N       -12.8725056802      -11.4751894290       -2.5663987559
  H       -12.8848215955      -10.4668376793       -2.4989725007
  C       -11.6422117905      -12.1625972871       -2.2559930000
  H       -11.5869924742      -13.1017613548       -2.8412532040
  C       -11.5745928474      -12.5357804553       -0.7551333094
  H       -12.4090438993      -13.1454830270       -0.4859192871
  H       -10.6561760683      -13.0812770682       -0.5749241357
  H       -11.5582994430      -11.6370085873       -0.1450642206
  C       -10.5276277099      -11.2430857446       -2.5794660000
  O       -10.6203980029       -9.9959419073       -2.6387789705
  N        -9.3672670294      -11.9046422307       -2.6571005170
  H        -9.3479603088      -12.9157635145       -2.5561527364
  C        -8.1596394256      -11.2036500781       -2.3125980000
  H        -8.0347202428      -10.3128472533       -2.9548665724
  C        -8.1557750693      -10.7728793541       -0.8222959184
  H        -9.0434119821      -10.1471013727       -0.6150645563
  H        -8.2190327163      -11.6745558999       -0.1794038965
  H        -7.2734291405      -10.2024835552       -0.5803329646
  C        -7.0566816311      -12.1973902770       -2.5334580000
  O        -7.2546181217      -13.4296329009       -2.6423761358
  N        -5.8494170581      -11.6334244495       -2.4971863506
  H        -5.7549869128      -10.5940594459       -2.3893364501
  C        -4.6971267855      -12.4028929562       -2.1492460000
  H        -4.6069902456      -13.2750880433       -2.8165390928
  C        -4.7312201450      -12.8433905457       -0.6752940776
  H        -5.6432214294      -13.4202556138       -0.4817982681
  H        -3.8679712206      -13.4886502918       -0.4249870326
  H        -4.7624091800      -11.9827053468       -0.0206022802
  C        -3.5361736220      -11.4778934436       -2.3632300000
  O        -3.6829147641      -10.2324769182       -2.4140130503
  N        -2.3592681476      -12.0858184608       -2.4023620839
  H        -2.2909337456      -13.0596878667       -2.3036997526
  C        -1.1840524592      -11.3205919081       -2.1237160000
  H        -1.1728297230      -10.3863234905       -2.7283963313
  C        -1.1337053985      -10.8880502422       -0.6452198328
  H        -2.0168963968      -10.3441945073       -0.3770087651
  H        -1.0551690720      -11.7703245806        0.0208444782
  H        -0.2691656529      -10.2277900801       -0.4265194087
  C        -0.0088556011      -12.1744168781       -2.4438990000
  O        -0.0418708940      -13.4139080322       -2.4815539392
     120
 i =        3, time =        1.500, E =      -553.2506407011
  N       -12.8561141592       -1.4773808873       -2.5649986540
  H       -12.8592308087       -0.4617045758       -2.4737592416
  C       -11.6529797264       -2.1688102211       -2.2664010000
  H       -11.6094861170       -3.0267349559       -2.9059245335
  C       -11.5729627344       -2.5392826758       -0.7762666685
  H       -12.4441375231       -3.1429288537       -0.5205537201
  H       -10.6461472790       -3.1402036451       -0.5776900299
  H       -11.5484654805       -1.6834441612       -0.1723304207
  C       -10.5232734550       -1.2500176300       -2.5797970000
  O       -10.6128642328       -0.0057772436       -2.6421658928
  N        -9.3470310121       -1.9045925712       -2.6558754888
  H        -9.2955395822       -2.9348180708       -2.5527064228
  C        -8.1596146190       -1.2014119260       -2.3088200000
  H        -8.0279905343       -0.3178913700       -2.9652939332
  C        -8.1646608624       -0.7817261767       -0.8169753193
  H        -9.0256418394       -0.0932960505       -0.6229479347
  H        -8.1717363869       -1.6476601321       -0.1651245015
  H        -7.2559023872       -0.2496336523       -0.5477531812
  C        -7.0595378959       -2.1943921461       -2.5306670000
  O        -7.2530834290       -3.4194837145       -2.6395902758
  N        -5.8540275922       -1.6345502569       -2.4855835682
  H        -5.7477134982       -0.6044656002       -2.3933746388
  C        -4.6794066139       -2.4094270269       -2.1597490000
  H        -4.6231191380       -3.2964315012       -2.7629467002
  C        -4.7122213280       -2.8434409023       -0.6989277539
  H        -5.6220365678       -3.4230504878       -0.5061541866
  H        -3.8224434457       -3.4723290084       -0.4047851443
  H        -4.6972926818       -1.9276481155       -0.0149994500
  C        -3.5522816946       -1.4697279014       -2.3875460000
  O        -3.6789087846       -0.2316998076       -2.4087754560
  N        -2.3694125320       -2.0872455126       -2.4567573549
  H        -2.3230348552       -3.1019565659       -2.3962079060
  C        -1.1852691675       -1.3067141278       -2.1662270000
  H        -1.1515842670       -0.4200974889       -2.7596470057
  C        -1.1230076454       -0.9082177829       -0.6636824516
  H        -2.0134545334       -0.3675356255       -0.4238577788
  H        -1.0789198289       -1.7767242817       -0.0292384659
  H        -0.2828214579       -0.3037644437       -0.4933261556
  C         0.0009062818       -2.1850875893       -2.4888720000
  O        -0.0420908662       -3.4213837781       -2.5651547489
  N       -12.8629069939       -6.4973558729       -2.5629566934
  H       -12.8673974463       -5.4808381998       -2.5138274920
  C       -11.6729617334       -7.2107207879       -2.2498920000
  H       -11.6043565084       -8.1148806397       -2.8933199450
  C       -11.6328014372       -7.6118037692       -0.7583346317
  H       -12.5283067161       -8.2082436603       -0.5099456602
  H       -10.7358663339       -8.2212458004       -0.5339157674
  H       -11.6592340584       -6.7427672236       -0.1277221850
  C       -10.5305114074       -6.3022837511       -2.5473030000
  O       -10.6329078659       -5.0558408078       -2.6379079222
  N        -9.3814149760       -6.9475521844       -2.5650179520
  H        -9.3324723619       -8.0047770206       -2.5085550300
  C        -8.1746332035       -6.2289247110       -2.2654770000
  H        -8.0908256844       -5.3409561300       -2.8877428973
  C        -8.1513326918       -5.7916679333       -0.7760260180
  H        -9.0502606530       -5.1409224585       -0.5595529552
  H        -8.1252356000       -6.6458226094       -0.1245449920
  H        -7.2522023303       -5.1956065218       -0.5986410964
  C        -7.0626796171       -7.2118896194       -2.5155780000
  O        -7.2542792515       -8.4311903496       -2.6401175946
  N        -5.8514793674       -6.6258176533       -2.4927910816
  H        -5.7277575925       -5.6234742291       -2.3421660181
  C        -4.6969476772       -7.3956127562       -2.1643060000
  H        -4.5936639868       -8.2681819297       -2.8178578505
  C        -4.7111867706       -7.8404833421       -0.6791643769
  H        -5.5841581703       -8.4187562763       -0.5079871560
  H        -3.8297671131       -8.4575311154       -0.4480344108
  H        -4.7277829167       -6.9319721730       -0.0503021433
  C        -3.5425093632       -6.4717726186       -2.3930970000
  O        -3.6801511697       -5.2327126470       -2.4088285549
  N        -2.3707891823       -7.0619784527       -2.4769088340
  H        -2.2656378077       -8.0579460153       -2.3738525516
  C        -1.1885167363       -6.2838434883       -2.1884130000
  H        -1.1636279457       -5.3893259081       -2.8072038368
  C        -1.1306086521       -5.8777508468       -0.7174893477
  H        -2.0275684988       -5.3048040311       -0.3810533617
  H        -1.0734085982       -6.7926359832       -0.0781716153
  H        -0.2585891607       -5.2762707345       -0.4890589011
  C        -0.0291983788       -7.1651674889       -2.4952560000
  O        -0.1168637294       -8.4257946368       -2.5660106209
  N       -12.8737607575      -11.4770513860       -2.5702683055
  H       -12.8879106254      -10.4736791296       -2.5111682209
  C       -11.6380948802      -12.1642108487       -2.2559930000
  H       -11.5865800030      -13.1121629125       -2.8370270497
  C       -11.5753502419      -12.5385148011       -0.7544868097
  H       -12.3943061245      -13.1519301219       -0.4894002581
  H       -10.6478948171      -13.0656254005       -0.5907320963
  H       -11.5551688334      -11.6442545840       -0.1453148964
  C       -10.5319945306      -11.2429870002       -2.5794660000
  O       -10.6220194264       -9.9935637836       -2.6366023071
  N        -9.3698005386      -11.9054293453       -2.6579625172
  H        -9.3515359340      -12.9121335433       -2.5477459227
  C        -8.1601833989      -11.1996669052       -2.3125980000
  H        -8.0366120354      -10.3072874562       -2.9602627798
  C        -8.1547170084      -10.7688178942       -0.8191680136
  H        -9.0515117775      -10.1498600207       -0.6103273966
  H        -8.2209131524      -11.6790268162       -0.1799207597
  H        -7.2808869548      -10.1975519770       -0.5782779964
  C        -7.0566771676      -12.1984320449       -2.5334580000
  O        -7.2547226265      -13.4336588070       -2.6427547558
  N        -5.8481362135      -11.6352191372       -2.4993132857
  H        -5.7537607496      -10.5866003681       -2.3865429357
  C        -4.6966986820      -12.4034558940       -2.1492460000
  H        -4.6010020165      -13.2700964832       -2.8276859009
  C        -4.7304464097      -12.8418435911       -0.6771024313
  H        -5.6440253871      -13.4152341601       -0.4820599432
  H        -3.8691542837      -13.4955035160       -0.4234307111
  H        -4.7714401606      -11.9882135820       -0.0228940700
  C        -3.5338292369      -11.4795498411       -2.3632300000
  O        -3.6838020629      -10.2320602876       -2.4160065785
  N        -2.3602436585      -12.0845316226       -2.4029561491
  H        -2.2917489662      -13.0425861409       -2.2948866262
  C        -1.1841810363      -11.3244747923       -2.1237160000
  H        -1.1689727513      -10.3759227639       -2.7190545784
  C        -1.1386398076      -10.8846800453       -0.6486823019
  H        -2.0112094294      -10.3440269014       -0.3780271758
  H        -1.0550569800      -11.7626125796        0.0305550171
  H        -0.2741379978      -10.2190322517       -0.4181666895
  C        -0.0121515848      -12.1755686676       -2.4438990000
  O        -0.0391556668      -13.4110525293       -2.4795203060
     120
 i =        4, time =        2.000, E =      -553.2345385658
  N       -12.8530433696       -1.4794060450       -2.5651882904
  H       -12.8548204257       -0.4650073025       -2.4772559363
  C       -11.6540705265       -2.1701239890       -2.2664010000
  H       -11.6170347843       -3.0134196407       -2.9185237028
  C       -11.5709456702       -2.5354801038       -0.7779816542
  H       -12.4419722253       -3.1380943008       -0.5257627292
  H       -10.6379267314       -3.1380518191       -0.5838881793
  H       -11.5408766293       -1.6885183731       -0.1768990651
  C       -10.5248914560       -1.2526799348       -2.5797970000
  O       -10.6111985861       -0.0077888504       -2.6421617682
  N        -9.3428080519       -1.9061051929       -2.6564731481
  H        -9.2823548684       -2.9371310240       -2.5467560803
  C        -8.1604816156       -1.1980617366       -2.3088200000
  H        -8.0286248058       -0.3166927980       -2.9725684862
  C        -8.1667337345       -0.7818232221       -0.8143181426
  H        -9.0242265485       -0.0807985118       -0.6224192161
  H        -8.1570697069       -1.6444039781       -0.1609544249
  H        -7.2553807973       -0.2602563347       -0.5384298689
  C        -7.0604118207       -2.1933315162       -2.5306670000
  O        -7.2523071455       -3.4182439261       -2.6391594397
  N        -5.8544923426       -1.6357237337       -2.4831737689
  H        -5.7442284788       -0.6032003800       -2.3943935714
  C        -4.6747319517       -2.4119833163       -2.1597490000
  H        -4.6228261386       -3.3012973643       -2.7526564892
  C        -4.7119351663       -2.8445107707       -0.7047054022
  H        -5.6241022160       -3.4210881074       -0.5150017772
  H        -3.8193998629       -3.4748443843       -0.3940481452
  H        -4.6893127322       -1.9212861791       -0.0140007808
  C        -3.5558945089       -1.4684189513       -2.3875460000
  O        -3.6782982246       -0.2314620036       -2.4082238982
  N        -2.3733231134       -2.0875358216       -2.4548997488
  H        -2.3335185637       -3.1015870078       -2.3988347515
  C        -1.1856781198       -1.3039968179       -2.1662270000
  H        -1.1444500950       -0.4223607093       -2.7565515038
  C        -1.1208821554       -0.9034480213       -0.6608767533
  H        -2.0066337756       -0.3616613285       -0.4304683952
  H        -1.0845721864       -1.7635426048       -0.0211193261
  H        -0.2818990763       -0.3092070389       -0.5007485996
  C         0.0012554197       -2.1890337352       -2.4888720000
  O        -0.0406131835       -3.4224069266       -2.5658342975
  N       -12.8593687888       -6.4960716866       -2.5625630248
  H       -12.8691619842       -5.4803780419       -2.5259775635
  C       -11.6732204643       -7.2105407928       -2.2498920000
  H       -11.6036263062       -8.1112162178       -2.9040143088
  C       -11.6343007778       -7.6148521826       -0.7593534755
  H       -12.5319659520       -8.2119577970       -0.5139351144
  H       -10.7353500058       -8.2251111101       -0.5347416196
  H       -11.6726771804       -6.7531714840       -0.1258302132
  C       -10.5315117211       -6.3030864020       -2.5473030000
  O       -10.6353330563       -5.0546129808       -2.6368533191
  N        -9.3859790877       -6.9470253082       -2.5613057418
  H        -9.3331696239       -8.0103772241       -2.5108636109
  C        -8.1758293892       -6.2274279878       -2.2654770000
  H        -8.0951486426       -5.3380155347       -2.8830872177
  C        -8.1518616003       -5.7911966356       -0.7729916247
  H        -9.0548890845       -5.1343103863       -0.5558234488
  H        -8.1080291339       -6.6398859357       -0.1212932279
  H        -7.2512472116       -5.1929118283       -0.6113241895
  C        -7.0634202100       -7.2157876298       -2.5155780000
  O        -7.2562687275       -8.4331911238       -2.6401408992
  N        -5.8489858756       -6.6263385282       -2.4937198243
  H        -5.7141486039       -5.6272185033       -2.3309253893
  C        -4.6964696554       -7.3960547506       -2.1643060000
  H        -4.5829922865       -8.2650182609       -2.8208694461
  C        -4.7118134889       -7.8413721488       -0.6771586913
  H        -5.5799059890       -8.4176042850       -0.5158528370
  H        -3.8292511676       -8.4581316660       -0.4463176109
  H        -4.7308350851       -6.9248293735       -0.0568788781
  C        -3.5409209970       -6.4738262037       -2.3930970000
  O        -3.6783009753       -5.2354763009       -2.4082059864
  N        -2.3725612062       -7.0588118273       -2.4782491702
  H        -2.2598850053       -8.0499755404       -2.3631992927
  C        -1.1871291135       -6.2797628170       -2.1884130000
  H        -1.1598882683       -5.3866564138       -2.8058743847
  C        -1.1285654662       -5.8771529274       -0.7223759292
  H        -2.0193657695       -5.2981898718       -0.3638866397
  H        -1.0744661815       -6.7982320054       -0.0838481061
  H        -0.2516676694       -5.2899600046       -0.4835736856
  C        -0.0307043973       -7.1620803022       -2.4952560000
  O        -0.1186616396       -8.4272283564       -2.5668714646
  N       -12.8750092364      -11.4790344720       -2.5741260242
  H       -12.8908787595      -10.4788452915       -2.5232184896
  C       -11.6342179479      -12.1659225598       -2.2559930000
  H       -11.5861522781      -13.1210865952       -2.8322920150
  C       -11.5759083776      -12.5411068809       -0.7539739193
  H       -12.3820486397      -13.1602777024       -0.4921678868
  H       -10.6386860641      -13.0510066532       -0.6059823476
  H       -11.5523270088      -11.6505051905       -0.1449071431
  C       -10.5362160300      -11.2427911682       -2.5794660000
  O       -10.6236785936       -9.9912880898       -2.6344082362
  N        -9.3723089443      -11.9060834390       -2.6588002339
  H        -9.3550460874      -12.9094371135       -2.5394676091
  C        -8.1607453219      -11.1956744990       -2.3125980000
  H        -8.0387527999      -10.3029577315       -2.9648407934
  C        -8.1539016445      -10.7648954425       -0.8160257607
  H        -9.0587499250      -10.1530593461       -0.6059331428
  H        -8.2224420476      -11.6823852800       -0.1810167001
  H        -7.2867669134      -10.1917478099       -0.5757964261
  C        -7.0566798990      -12.1995691108       -2.5334580000
  O        -7.2548007476      -13.4375740719       -2.6431021883
  N        -5.8468813176      -11.6367616250       -2.5014280348
  H        -5.7528068224      -10.5823655551       -2.3842145529
  C        -4.6962247744      -12.4040620506       -2.1492460000
  H        -4.5953495836      -13.2646825778       -2.8379516031
  C        -4.7296549660      -12.8405096840       -0.6789063378
  H        -5.6448908467      -13.4105026263       -0.4826996832
  H        -3.8711252454      -13.5014574274       -0.4221883997
  H        -4.7800022182      -11.9922207554       -0.0242939978
  C        -3.5316294115      -11.4809982508       -2.3632300000
  O        -3.6846347552      -10.2317405510       -2.4179693797
  N        -2.3611623215      -12.0828758356       -2.4036026921
  H        -2.2923711841      -13.0319195573       -2.2855674889
  C        -1.1843338846      -11.3280979624       -2.1237160000
  H        -1.1653914591      -10.3674115204       -2.7093066265
  C        -1.1432535364      -10.8814331150       -0.6519821852
  H        -2.0082238481      -10.3424963330       -0.3787813911
  H        -1.0551116331      -11.7541942511        0.0394278828
  H        -0.2799361869      -10.2111659022       -0.4107391670
  C        -0.0152939098      -12.1766330598       -2.4438990000
  O        -0.0364939739      -13.4083170359       -2.4774564419
     120
 i =        5, time =        2.500, E =      -553.2216887308
  N       -12.8501503615       -1.4814162888       -2.5653641531
  H       -12.8505848667       -0.4679984571       -2.4807016461
  C       -11.6551030118       -2.1712770372       -2.2664010000
  H       -11.6240044994       -3.0026077955       -2.9315637995
  C       -11.5687386795       -2.5321806002       -0.7798799823
  H       -12.4400575914       -3.1337343992       -0.5306197875
  H       -10.6317859834       -3.1349376659       -0.5904231984
  H       -11.5332654452       -1.6891271214       -0.1786783381
  C       -10.5262982810       -1.2553196659       -2.5797970000
  O       -10.6096003467       -0.0098553076       -2.6421303929
  N        -9.3387549155       -1.9076734913       -2.6570468452
  H        -9.2697260869       -2.9380760426       -2.5411620103
  C        -8.1612919048       -1.1946605473       -2.3088200000
  H        -8.0295267061       -0.3165269980       -2.9785998933
  C        -8.1688773122       -0.7817165131       -0.8116906845
  H        -9.0214069636       -0.0701213027       -0.6219913350
  H        -8.1437027146       -1.6423636994       -0.1563265194
  H        -7.2541010646       -0.2698446016       -0.5296145840
  C        -7.0612330712       -2.1922595921       -2.5306670000
  O        -7.2515164091       -3.4170323589       -2.6387174847
  N        -5.8548816871       -1.6367744961       -2.4807513936
  H        -5.7411472032       -0.6038563208       -2.3956053486
  C        -4.6702785392       -2.4144006315       -2.1597490000
  H        -4.6223537156       -3.3072900629       -2.7440747305
  C        -4.7114369049       -2.8454616370       -0.7100544749
  H        -5.6261524592       -3.4190261847       -0.5237508428
  H        -3.8185250639       -3.4760381432       -0.3846734066
  H        -4.6818428805       -1.9178108740       -0.0151845564
  C        -3.5593286273       -1.4671465888       -2.3875460000
  O        -3.6776962439       -0.2311890090       -2.4076362363
  N        -2.3771733282       -2.0877131791       -2.4530229913
  H        -2.3435839721       -3.1015745380       -2.4013838103
  C        -1.1860787381       -1.3016301362       -2.1662270000
  H        -1.1377721275       -0.4224638788       -2.7550368463
  C        -1.1189215888       -0.8988907973       -0.6583141509
  H        -2.0019555437       -0.3540787465       -0.4364330343
  H        -1.0900089311       -1.7521788924       -0.0121373744
  H        -0.2770970334       -0.3116477702       -0.5072438498
  C         0.0016362162       -2.1927718423       -2.4888720000
  O        -0.0391796012       -3.4235172757       -2.5665073193
  N       -12.8560728335       -6.4948404486       -2.5621665434
  H       -12.8703900366       -5.4793585821       -2.5379477227
  C       -11.6734510899       -7.2104842491       -2.2498920000
  H       -11.6032021642       -8.1064729630       -2.9133643663
  C       -11.6358240420       -7.6181557465       -0.7604108085
  H       -12.5349660062       -8.2156982547       -0.5184129362
  H       -10.7357848462       -8.2282759468       -0.5357789758
  H       -11.6856753408       -6.7615632172       -0.1228257855
  C       -10.5326137285       -6.3036769478       -2.5473030000
  O       -10.6377872980       -5.0534581216       -2.6357439124
  N        -9.3903601225       -6.9467981543       -2.5575793514
  H        -9.3342328946       -8.0122749785       -2.5133565198
  C        -8.1770859022       -6.2260409081       -2.2654770000
  H        -8.0993669229       -5.3349264414       -2.8788978056
  C        -8.1524992236       -5.7904435492       -0.7700589082
  H        -9.0572370354       -5.1296619254       -0.5525731288
  H        -8.0912696688       -6.6355971212       -0.1167566422
  H        -7.2503031101       -5.1898390217       -0.6237493183
  C        -7.0640872063       -7.2194793033       -2.5155780000
  O        -7.2582627840       -8.4352181249       -2.6401312099
  N        -5.8465799591       -6.6269403475       -2.4946529866
  H        -5.7014627922       -5.6307354307       -2.3200318593
  C        -4.6959091604       -7.3965854804       -2.1643060000
  H        -4.5729359626       -8.2618743081       -2.8236612037
  C        -4.7121749605       -7.8420644344       -0.6752158388
  H        -5.5786512398       -8.4183285536       -0.5229034272
  H        -3.8290694217       -8.4582813462       -0.4445956277
  H        -4.7338518039       -6.9186727671       -0.0634554394
  C        -3.5394903385       -6.4757636333       -2.3930970000
  O        -3.6764413501       -5.2381757608       -2.4075657936
  N        -2.3741025235       -7.0556071960       -2.4795735739
  H        -2.2543996878       -8.0438915620       -2.3526499282
  C        -1.1858580192       -6.2756921823       -2.1884130000
  H        -1.1563621061       -5.3835419858       -2.8050414951
  C        -1.1266560844       -5.8766560072       -0.7269394874
  H        -2.0099826502       -5.2925099022       -0.3481396570
  H        -1.0756916513       -6.8025898440       -0.0905113750
  H        -0.2437469211       -5.3029182952       -0.4783745824
  C        -0.0320286783       -7.1592364063       -2.4952560000
  O        -0.1204292439       -8.4284479600       -2.5676836571
  N       -12.8762460191      -11.4811699195       -2.5779742375
  H       -12.8936856228      -10.4819477446       -2.5350851889
  C       -11.6306525696      -12.1677436543       -2.2559930000
  H       -11.5856504270      -13.1282670785       -2.8270077969
  C       -11.5762129386      -12.5435212150       -0.7536329955
  H       -12.3727601208      -13.1709647734       -0.4940347911
  H       -10.6284404244      -13.0376436433       -0.6204962689
  H       -11.5498807938      -11.6555512104       -0.1436968296
  C       -10.5402480611      -11.2424786433       -2.5794660000
  O       -10.6253771963       -9.9891330821       -2.6321973231
  N        -9.3747846002      -11.9065651668       -2.6596102679
  H        -9.3584520842      -12.9079114317       -2.5313306181
  C        -8.1613292681      -11.1916872711       -2.3125980000
  H        -8.0411526361      -10.3000461093       -2.9684538035
  C        -8.1533836180      -10.7611501956       -0.8128816883
  H        -9.0649358230      -10.1567588329       -0.6019210056
  H        -8.2235257634      -11.6843873594       -0.1827839125
  H        -7.2907399037      -10.1848770799       -0.5727734378
  C        -7.0566940052      -12.2008164270       -2.5334580000
  O        -7.2548456451      -13.4413494142       -2.6434177167
  N        -5.8456617042      -11.6380189396       -2.5035245240
  H        -5.7521375933      -10.5818045282       -2.3824268733
  C        -4.6956899483      -12.4047134373       -2.1492460000
  H        -4.5900946350      -13.2588416399       -2.8471250459
  C        -4.7288461726      -12.8394321689       -0.6807096214
  H        -5.6458463042      -13.4061557450       -0.4837725345
  H        -3.8740110799      -13.5063223706       -0.4212969381
  H        -4.7879754390      -11.9944277872       -0.0246412950
  C        -3.5296234331      -11.4821886993       -2.3632300000
  O        -3.6854090959      -10.2315335025       -2.4199007424
  N        -2.3620039380      -12.0807995271       -2.4043164039
  H        -2.2927631613      -13.0288171518       -2.2755870592
  C        -1.1845149443      -11.3313957701       -2.1237160000
  H        -1.1621331386      -10.3611675578       -2.6991755557
  C        -1.1474786079      -10.8783410459       -0.6550783950
  H        -2.0085253557      -10.3393236594       -0.3792139492
  H        -1.0553970856      -11.7449570402        0.0472457455
  H        -0.2866905015      -10.2043574718       -0.4044631742
  C        -0.0182397821      -12.1775693497       -2.4438990000
  O        -0.0338923577      -13.4057438149       -2.4753623821
     120
 i =        6, time =        3.000, E =      -553.2138502405
  N       -12.8474729383       -1.4834090394       -2.5655271476
  H       -12.8465706402       -0.4705599690       -2.4840671076
  C       -11.6560574817       -2.1722566095       -2.2664010000
  H       -11.6302557842       -2.9945904525       -2.9449640906
  C       -11.5663257734       -2.5294274857       -0.7819769602
  H       -12.4384180011       -3.1299156484       -0.5350123640
  H       -10.6279078739       -3.1308317382       -0.5972718856
  H       -11.5256429305       -1.6849821804       -0.1775279800
  C       -10.5274511367       -1.2579386808       -2.5797970000
  O       -10.6080692327       -0.0119832117       -2.6420749359
  N        -9.3349090167       -1.9092907185       -2.6575946657
  H        -9.2577663681       -2.9376310906       -2.5359669268
  C        -8.1620337279       -1.1912162281       -2.3088200000
  H        -8.0307003037       -0.3174076183       -2.9832480465
  C        -8.1710802320       -0.7813885056       -0.8090987480
  H        -9.0170999212       -0.0614985123       -0.6216017113
  H        -8.1319084875       -1.6416253168       -0.1512728662
  H        -7.2520084237       -0.2782256571       -0.5214274713
  C        -7.0619912704       -2.1911667246       -2.5306670000
  O        -7.2507153291       -3.4158547907       -2.6382648383
  N        -5.8551814027       -1.6377056146       -2.4783156699
  H        -5.7385077373       -0.6064707126       -2.3969952354
  C        -4.6660947430       -2.4166600510       -2.1597490000
  H        -4.6216546809       -3.3144803240       -2.7374400086
  C        -4.7107030536       -2.8462826843       -0.7149148712
  H        -5.6281756288       -3.4168474092       -0.5323374628
  H        -3.8200169746       -3.4758294260       -0.3768808910
  H        -4.6750170772       -1.9174720997       -0.0187453261
  C        -3.5625462174       -1.4659247142       -2.3875460000
  O        -3.6771122819       -0.2308694957       -2.4070128081
  N        -2.3809496014       -2.0877561949       -2.4511300672
  H        -2.3531203331       -3.1019729896       -2.4038328512
  C        -1.1864674858       -1.2996689332       -2.1662270000
  H        -1.1316216313       -0.4202215135       -2.7552568501
  C        -1.1171381148       -0.8945589648       -0.6560265827
  H        -1.9995707576       -0.3445869852       -0.4416735850
  H        -1.0952098331       -1.7427959559       -0.0022484532
  H        -0.2681666785       -0.3108860969       -0.5127274406
  C         0.0020526664       -2.1962510154       -2.4888720000
  O        -0.0377925072       -3.4247339269       -2.5671740943
  N       -12.8530692950       -6.4936728188       -2.5617700458
  H       -12.8709703183       -5.4777209396       -2.5496869161
  C       -11.6736482734       -7.2105577758       -2.2498920000
  H       -11.6031017451       -8.1006393569       -2.9212045911
  C       -11.6373783802       -7.6217312664       -0.7615118860
  H       -12.5372447824       -8.2195222605       -0.5234224194
  H       -10.7372400994       -8.2306849014       -0.5370130790
  H       -11.6981483915       -6.7678101404       -0.1186745217
  C       -10.5338395866       -6.3040223089       -2.5473030000
  O       -10.6402583263       -5.0523915503       -2.6345819652
  N        -9.3945193749       -6.9468844002       -2.5538403133
  H        -9.3357162371       -8.0103200073       -2.5160034235
  C        -8.1784117766       -6.2247905634       -2.2654770000
  H        -8.1034445944       -5.3316540208       -2.8752654906
  C        -8.1532410382       -5.7893883193       -0.7672491264
  H        -9.0571227977       -5.1271824054       -0.5497929818
  H        -8.0750430983       -6.6330172851       -0.1108789853
  H        -7.2494165575       -5.1863305399       -0.6358359257
  C        -7.0646694818       -7.2229124753       -2.5155780000
  O        -7.2602602020       -8.4372761904       -2.6400869374
  N        -5.8442776382       -6.6276390980       -2.4955899908
  H        -5.6898785282       -5.6339956506       -2.3095523210
  C        -4.6952476724       -7.3972178464       -2.1643060000
  H        -4.5636024513       -8.2588205599       -2.8262073849
  C        -4.7122541890       -7.8425395248       -0.6733567794
  H        -5.5806081604       -8.4210533136       -0.5290231795
  H        -3.8292338464       -8.4579472349       -0.4428283198
  H        -4.7368445769       -6.9136487424       -0.0699694830
  C        -3.5382565087       -6.4775658991       -2.3930970000
  O        -3.6745765865       -5.2407968132       -2.4069113314
  N        -2.3753578359       -7.0523813256       -2.4808821993
  H        -2.2492310123       -8.0398015989       -2.3422408056
  C        -1.1847240337       -6.2716372715       -2.1884130000
  H        -1.1530734389       -5.3799143703       -2.8047867830
  C        -1.1248852242       -5.8762645920       -0.7311222563
  H        -1.9993220963       -5.2878737210       -0.3340709067
  H        -1.0771183465       -6.8056131193       -0.0982456118
  H        -0.2347866781       -5.3151033672       -0.4735394992
  C        -0.0331370387       -7.1566736928       -2.4952560000
  O        -0.1221657738       -8.4294162769       -2.5684448562
  N       -12.8774666780      -11.4834701844       -2.5818158835
  H       -12.8962872369      -10.4828432548       -2.5467454226
  C       -11.6274658405      -12.1696776250       -2.2559930000
  H       -11.5850148514      -13.1335484553       -2.8211960392
  C       -11.5762263082      -12.5457413802       -0.7534858632
  H       -12.3665983879      -13.1841901781       -0.4949151226
  H       -10.6171911129      -13.0256695373       -0.6341195699
  H       -11.5479346942      -11.6592837259       -0.1416010249
  C       -10.5440489991      -11.2420311118       -2.5794660000
  O       -10.6271173805       -9.9871141461       -2.6299700958
  N        -9.3772200031      -11.9068470319       -2.6603889181
  H        -9.3617176909      -12.9076509502       -2.5233614377
  C        -8.1619397104      -11.1877264845       -2.3125980000
  H        -8.0438050102      -10.2986390596       -2.9710235875
  C        -8.1531946952      -10.7576060981       -0.8097495045
  H        -9.0699512524      -10.1609648139       -0.5983123958
  H        -8.2240808202      -11.6848850698       -0.1852491001
  H        -7.2926680444      -10.1768647461       -0.5691491474
  C        -7.0567228584      -12.2021861063       -2.5334580000
  O        -7.2548514469      -13.4449575589       -2.6437002858
  N        -5.8444877382      -11.6389805566       -2.5055983047
  H        -5.7517510084      -10.5850695361       -2.3812237157
  C        -4.6950806674      -12.4054074158       -2.1492460000
  H        -4.5852907103      -13.2526198052       -2.8550440876
  C        -4.7280273054      -12.8386352127       -0.6825088446
  H        -5.6469145616      -13.4022747132       -0.4853239515
  H        -3.8778540262      -13.5099775859       -0.4207678691
  H        -4.7952482561      -11.9947012857       -0.0238925360
  C        -3.5278578365      -11.4830767876       -2.3632300000
  O        -3.6861225526      -10.2314510531       -2.4218001607
  N        -2.3627441034      -12.0783344195       -2.4051027013
  H        -2.2929573001      -13.0332542843       -2.2649189410
  C        -1.1847284656      -11.3343149358       -2.1237160000
  H        -1.1592371149      -10.3574316890       -2.6887577933
  C        -1.1512820810      -10.8754184007       -0.6579312123
  H        -2.0123828380      -10.3344170207       -0.3793519032
  H        -1.0559723439      -11.7348679223        0.0538545472
  H        -0.2944417059      -10.1986930701       -0.3995250747
  C        -0.0209494673      -12.1783393742       -2.4438990000
  O        -0.0313569355      -13.4033742199       -2.4732362223
     120
 i =        7, time =        3.500, E =      -553.2105394557
  N       -12.8450575293       -1.4853699342       -2.5656772583
  H       -12.8428388423       -0.4726021407       -2.4873133011
  C       -11.6569099571       -2.1730628657       -2.2664010000
  H       -11.6356423285       -2.9894769850       -2.9584460263
  C       -11.5637153872       -2.5272240851       -0.7842476998
  H       -12.4370585022       -3.1266862367       -0.5388194339
  H       -10.6263300718       -3.1258136925       -0.6043475668
  H       -11.5180799365       -1.6763668843       -0.1736935057
  C       -10.5283074584       -1.2605265681       -2.5797970000
  O       -10.6066108612       -0.0141688393       -2.6419988734
  N        -9.3313210988       -1.9109353345       -2.6581134797
  H        -9.2466286416       -2.9358979479       -2.5312211300
  C        -8.1626941514       -1.1877598400       -2.3088200000
  H        -8.0321295006       -0.3192514869       -2.9864328643
  C        -8.1733066016       -0.7808380490       -0.8065536502
  H        -9.0113688100       -0.0550825281       -0.6211704769
  H        -8.1219781935       -1.6421606310       -0.1459244885
  H        -7.2491395826       -0.2852547324       -0.5140302341
  C        -7.0626729993       -2.1900493966       -2.5306670000
  O        -7.2499115632       -3.4147211003       -2.6378039312
  N        -5.8553789851       -1.6385280431       -2.4758792110
  H        -5.7363387680       -0.6108872172       -2.3985285897
  C        -4.6622430473       -2.4187466934       -2.1597490000
  H        -4.6206999726       -3.3227412063       -2.7328921276
  C        -4.7097285830       -2.8469673086       -0.7192232803
  H        -5.6301427429       -3.4145446792       -0.5406649222
  H        -3.8239066814       -3.4742491737       -0.3708616029
  H        -4.6689858161       -1.9203211933       -0.0247122939
  C        -3.5654990656       -1.4647709752       -2.3875460000
  O        -3.6765581003       -0.2304941633       -2.4063570914
  N        -2.3846209653       -2.0876503952       -2.4492320915
  H        -2.3619839948       -3.1027749395       -2.4061550090
  C        -1.1868387248       -1.2981509539       -2.1662270000
  H        -1.1260974506       -0.4157147311       -2.7571908618
  C        -1.1155298613       -0.8904564775       -0.6540335235
  H        -1.9993917288       -0.3331892265       -0.4461494807
  H        -1.1001387198       -1.7354266426        0.0084374888
  H        -0.2554040929       -0.3070823135       -0.5171793787
  C         0.0025059596       -2.1994108279       -2.4888720000
  O        -0.0364601859       -3.4260677926       -2.5678316669
  N       -12.8504156854       -6.4925781434       -2.5613777049
  H       -12.8708080456       -5.4755004842       -2.5610924738
  C       -11.6738079714       -7.2107586368       -2.2498920000
  H       -11.6033276703       -8.0938287827       -2.9274157578
  C       -11.6389663548       -7.6255553573       -0.7626477508
  H       -12.5387816231       -8.2234878235       -0.5289619599
  H       -10.7396914759       -8.2323289789       -0.5384042986
  H       -11.7099615163       -6.7719608396       -0.1135055176
  C       -10.5352024601       -6.3040937951       -2.5473030000
  O       -10.6427218758       -5.0514313276       -2.6333763685
  N        -9.3984046805       -6.9472737549       -2.5501093614
  H        -9.3376507471       -8.0046716924       -2.5187487958
  C        -8.1798078824       -6.2237052379       -2.2654770000
  H        -8.1073376526       -5.3282161816       -2.8722674893
  C        -8.1540638420       -5.7880403615       -0.7645864467
  H        -9.0545413246       -5.1269538310       -0.5474485771
  H        -8.0595078298       -6.6320250992       -0.1037827563
  H        -7.2486563544       -5.1823722522       -0.6474530270
  C        -7.0651558043       -7.2260272640       -2.5155780000
  O        -7.2622495759       -8.4393577830       -2.6400068583
  N        -5.8421034013       -6.6284431407       -2.4965254972
  H        -5.6796097898       -5.6369890533       -2.2996047578
  C        -4.6944724358       -7.3979598483       -2.1643060000
  H        -4.5551291002       -8.2559500729       -2.8284793176
  C        -4.7120659154       -7.8427969061       -0.6716078531
  H        -5.5856229518       -8.4256569568       -0.5341406241
  H        -3.8297214375       -8.4571325008       -0.4409775727
  H        -4.7398146105       -6.9098593653       -0.0762974147
  C        -3.5372593518       -6.4792086582       -2.3930970000
  O        -3.6727200820       -5.2433131694       -2.4062487245
  N        -2.3762698298       -7.0491808066       -2.4821677517
  H        -2.2444650029       -8.0376035353       -2.3320839190
  C        -1.1837493327       -6.2676193486       -2.1884130000
  H        -1.1500584133       -5.3757733563       -2.8051526738
  C        -1.1232492928       -5.8759759666       -0.7348574319
  H        -1.9874375891       -5.2843394092       -0.3219468204
  H        -1.0787641015       -6.8072964219       -0.1070196608
  H        -0.2248963107       -5.3264869185       -0.4691881027
  C        -0.0339959932       -7.1544340075       -2.4952560000
  O        -0.1238626820       -8.4300976727       -2.5691496227
  N       -12.8786617841      -11.4859162102       -2.5856352470
  H       -12.8986242989      -10.4816583530       -2.5581337198
  C       -11.6247325020      -12.1717105525       -2.2559930000
  H       -11.5841913911      -13.1368690977       -2.8149676294
  C       -11.5759312203      -12.5477623997       -0.7535366975
  H       -12.3633833115      -13.1998019761       -0.4948350691
  H       -10.6051674111      -13.0151858919       -0.6466614167
  H       -11.5465962009      -11.6616918586       -0.1386180425
  C       -10.5475642234      -11.2414348920       -2.5794660000
  O       -10.6288933030       -9.9852524514       -2.6277372612
  N        -9.3795967433      -11.9069136350       -2.6611280904
  H        -9.3647949777      -12.9085923847       -2.5156411628
  C        -8.1625784261      -11.1838386574       -2.3125980000
  H        -8.0466742659      -10.2987209735       -2.9725347179
  C        -8.1533415375      -10.7542867633       -0.8066579617
  H        -9.0737363996      -10.1656087388       -0.5951257385
  H        -8.2240345450      -11.6838349167       -0.1883594815
  H        -7.2926200496      -10.1678109478       -0.5649440358
  C        -7.0567689287      -12.2036801195       -2.5334580000
  O        -7.2548135430      -13.4483574279       -2.6439472854
  N        -5.8433758961      -11.6396546179       -2.5076374238
  H        -5.7516335332      -10.5919949534       -2.3806177255
  C        -4.6943883629      -12.4061331612       -2.1492460000
  H        -4.5810015212      -13.2461439857       -2.8615679200
  C        -4.7272170219      -12.8381256557       -0.6842844197
  H        -5.6481047976      -13.3989397406       -0.4873805689
  H        -3.8825886387      -13.5123627135       -0.4205877729
  H        -4.8016833813      -11.9930879426       -0.0221369123
  C        -3.5263823742      -11.4836216827       -2.3632300000
  O        -3.6867708167      -10.2315009296       -2.4236587172
  N        -2.3633520566      -12.0756047487       -2.4059516829
  H        -2.2930533283      -13.0440428982       -2.2537505061
  C        -1.1849777143      -11.3368034457       -2.1237160000
  H        -1.1567465504      -10.3563108734       -2.6782681555
  C        -1.1546523455      -10.8726739179       -0.6604898307
  H        -2.0196891817      -10.3279198945       -0.3793193563
  H        -1.0568862827      -11.7240238541        0.0591449525
  H        -0.3031025589      -10.1941977644       -0.3960859513
  C        -0.0233755276      -12.1789059099       -2.4438990000
  O        -0.0289047315      -13.4012582360       -2.4710843338
     120
 i =        8, time =        4.000, E =      -553.2095314868
  N       -12.8429123181       -1.4873088267       -2.5658163814
  H       -12.8393942904       -0.4741127176       -2.4904532410
  C       -11.6576492035       -2.1737228863       -2.2664010000
  H       -11.6401150848       -2.9871029130       -2.9717901204
  C       -11.5608927574       -2.5254956287       -0.7866714499
  H       -12.4359359473       -3.1240117637       -0.5419870146
  H       -10.6269052414       -3.1199817263       -0.6116318831
  H       -11.5105708935       -1.6639358357       -0.1677058666
  C       -10.5288430383       -1.2631086022       -2.5797970000
  O       -10.6052093869       -0.0164382268       -2.6419046237
  N        -9.3279869356       -1.9126015458       -2.6586087587
  H        -9.2362925547       -2.9330703180       -2.5268901747
  C        -8.1632722101       -1.1842815775       -2.3088200000
  H        -8.0338037917       -0.3219102704       -2.9882009940
  C        -8.1755373665       -0.7800709383       -0.8040257004
  H        -9.0043232247       -0.0508099061       -0.6205945091
  H        -8.1140278625       -1.6438400927       -0.1404058673
  H        -7.2455706846       -0.2909512639       -0.5074821131
  C        -7.0632746771       -2.1888896892       -2.5306670000
  O        -7.2491012858       -3.4136240914       -2.6373306729
  N        -5.8554684710       -1.6392759301       -2.4734209777
  H        -5.7346149254       -0.6168353913       -2.4001811546
  C        -4.6587263905       -2.4206891415       -2.1597490000
  H        -4.6194612569       -3.3318984522       -2.7303813627
  C        -4.7085101423       -2.8475260556       -0.7229963275
  H        -5.6320448164       -3.4120795051       -0.5487596450
  H        -3.8301201466       -3.4714171026       -0.3666520023
  H        -4.6637977342       -1.9262518777       -0.0330499076
  C        -3.5681855399       -1.4636846739       -2.3875460000
  O        -3.6760370305       -0.2300493918       -2.4056636877
  N        -2.3882072214       -2.0873873544       -2.4473132802
  H        -2.3701670032       -3.1039233762       -2.4083621369
  C        -1.1871912853       -1.2970666429       -2.1662270000
  H        -1.1212235766       -0.4092110169       -2.7606756801
  C        -1.1140534359       -0.8865046764       -0.6523059070
  H        -2.0010887092       -0.3198926603       -0.4499375456
  H        -1.1048331734       -1.7298334258        0.0198496546
  H        -0.2393882634       -0.3006597824       -0.5207128001
  C         0.0030021857       -2.2022431872       -2.4888720000
  O        -0.0351718196       -3.4275445728       -2.5684859656
  N       -12.8481253712       -6.4915443490       -2.5609878487
  H       -12.8698270730       -5.4727843084       -2.5722226782
  C       -11.6739309301       -7.2110779808       -2.2498920000
  H       -11.6038705612       -8.0861547555       -2.9320498738
  C       -11.6406155187       -7.6296358899       -0.7638168779
  H       -12.5396277891       -8.2277238239       -0.5350855666
  H       -10.7430623283       -8.2332788298       -0.5399138218
  H       -11.7211438552       -6.7743131846       -0.1075096090
  C       -10.5367295022       -6.3038711620       -2.5473030000
  O       -10.6451880709       -5.0505790623       -2.6321202490
  N        -9.4020249077       -6.9479368977       -2.5463567238
  H        -9.3400739839       -7.9957173304       -2.5215673430
  C        -8.1812921773       -6.2227928431       -2.2654770000
  H        -8.1110664376       -5.3246241097       -2.8699056982
  C        -8.1549403990       -5.7864139081       -0.7620489213
  H        -9.0496284811       -5.1289187716       -0.5454354955
  H        -8.0446097459       -6.6323108924       -0.0956306994
  H        -7.2480944693       -5.1779210290       -0.6586359646
  C        -7.0655445101       -7.2288165984       -2.5155780000
  O        -7.2642460811       -8.4414807887       -2.6398889415
  N        -5.8400491499       -6.6293679140       -2.4974667922
  H        -5.6707092933       -5.6397774518       -2.2901688296
  C        -4.6935631317       -7.3988275428       -2.1643060000
  H        -4.5475205342       -8.2533227427       -2.8304883998
  C        -4.7116521794       -7.8428610562       -0.6699685247
  H        -5.5932768216       -8.4318643806       -0.5383169163
  H        -3.8304837622       -8.4558621410       -0.4389742466
  H        -4.7428077623       -6.9072831852       -0.0823751217
  C        -3.5365180616       -6.4806944777       -2.3930970000
  O        -3.6708600954       -5.2457331184       -2.4055745562
  N        -2.3767995620       -7.0460201277       -2.4834392388
  H        -2.2401328621       -8.0369633809       -2.3221785103
  C        -1.1829380792       -6.2636005291       -2.1884130000
  H        -1.1473080625       -5.3711158980       -2.8061442131
  C        -1.1217064333       -5.8757757975       -0.7381418595
  H        -1.9743186779       -5.2818388005       -0.3117975792
  H        -1.0806609657       -6.8077621317       -0.1168453619
  H        -0.2141450713       -5.3372578855       -0.4653962869
  C        -0.0345906265       -7.1525193216       -2.4952560000
  O        -0.1255350469       -8.4304721993       -2.5698027339
  N       -12.8798387701      -11.4885033928       -2.5894697268
  H       -12.9006673584      -10.4787569664       -2.5693495470
  C       -11.6224807620      -12.1738476542       -2.2559930000
  H       -11.5831184397      -13.1383338652       -2.8084068729
  C       -11.5753258145      -12.5496273796       -0.7537731446
  H       -12.3625603532      -13.2175845028       -0.4939264047
  H       -10.5925558869      -13.0060752439       -0.6581276629
  H       -11.5459460952      -11.6629129653       -0.1347776859
  C       -10.5507941219      -11.2406716504       -2.5794660000
  O       -10.6307234482       -9.9835395632       -2.6254782634
  N        -9.3819296444      -11.9067634413       -2.6618289335
  H        -9.3676831090      -12.9105351422       -2.5081621813
  C        -8.1632559845      -11.1800231813       -2.3125980000
  H        -8.0497489135      -10.3001696566       -2.9730685060
  C        -8.1538074951      -10.7511530196       -0.8035934919
  H        -9.0763678737      -10.1706331205       -0.5923154969
  H        -8.2233280784      -11.6812879570       -0.1920392858
  H        -7.2908683204      -10.1578242173       -0.5601822628
  C        -7.0568344428      -12.2053168175       -2.5334580000
  O        -7.2547281765      -13.4515583699       -2.6441593516
  N        -5.8423279601      -11.6400821044       -2.5096606301
  H        -5.7517569433      -10.6022054143       -2.3805729101
  C        -4.6935973303      -12.4068848690       -2.1492460000
  H        -4.5772163268      -13.2395006098       -2.8667075473
  C        -4.7264304685      -12.8378831861       -0.6860343685
  H        -5.6494321098      -13.3961634403       -0.4899853121
  H        -3.8881265174      -13.5135296078       -0.4207130317
  H        -4.8072401850      -11.9897819196       -0.0195601267
  C        -3.5252196309      -11.4837993400       -2.3632300000
  O        -3.6873602405      -10.2316866690       -2.4254940126
  N        -2.3638054503      -12.0727525814       -2.4068549771
  H        -2.2931954152      -13.0593378707       -2.2422599098
  C        -1.1852690825      -11.3388597093       -2.1237160000
  H        -1.1546594675      -10.3577416384       -2.6678410069
  C        -1.1576610933      -10.8700603327       -0.6627424808
  H        -2.0301056957      -10.3200821191       -0.3793291962
  H        -1.0581917398      -11.7124526061        0.0631602171
  H        -0.3126168246      -10.1907463133       -0.3942082969
  C        -0.0255104093      -12.1792456696       -2.4438990000
  O        -0.0265176119      -13.3994129737       -2.4688825155
     120
 i =        9, time =        4.500, E =      -553.2081182019
  N       -12.8410699943       -1.4892083948       -2.5659444742
  H       -12.8362833713       -0.4751082167       -2.4934675471
  C       -11.6582548246       -2.1742663666       -2.2664010000
  H       -11.6435795027       -2.9872033082       -2.9845121125
  C       -11.5578878568       -2.5241591351       -0.7891808572
  H       -12.4349924508       -3.1218613197       -0.5444307069
  H       -10.6293476015       -3.1135804081       -0.6189925944
  H       -11.5032256238       -1.6487930568       -0.1603774747
  C       -10.5290295310       -1.2656783045       -2.5797970000
  O       -10.6038656825       -0.0187903602       -2.6417954091
  N        -9.3249408427       -1.9142572531       -2.6590808591
  H        -9.2268552873       -2.9294648123       -2.5229789892
  C        -8.1637618406       -1.1808203810       -2.3088200000
  H        -8.0356825001       -0.3251279467       -2.9886387824
  C        -8.1777131966       -0.7791129326       -0.8015121212
  H        -8.9962636439       -0.0485703173       -0.6197596438
  H        -8.1082608070       -1.6464397305       -0.1349584278
  H        -7.2414812325       -0.2953076689       -0.5019291432
  C        -7.0637847059       -2.1876846269       -2.5306670000
  O        -7.2482900128       -3.4125689962       -2.6368463728
  N        -5.8554451955       -1.6399839121       -2.4709497545
  H        -5.7333134663       -0.6238334879       -2.4019017930
  C        -4.6555887068       -2.4225031647       -2.1597490000
  H        -4.6179341666       -3.3415388307       -2.7298047484
  C        -4.7070713356       -2.8479687582       -0.7262188347
  H        -5.6338435008       -3.4094426671       -0.5565524818
  H        -3.8383784662       -3.4675825256       -0.3642883420
  H        -4.6595558210       -1.9349259459       -0.0435009372
  C        -3.5705736895       -1.4626764327       -2.3875460000
  O        -3.6755583679       -0.2295271915       -2.4049352095
  N        -2.3916828103       -2.0869669304       -2.4453805247
  H        -2.3775658802       -3.1052969027       -2.4104426852
  C        -1.1875186906       -1.2964023677       -2.1662270000
  H        -1.1170944958       -0.4012396137       -2.7653836375
  C        -1.1126730017       -0.8826564550       -0.6508226116
  H        -2.0041362932       -0.3049863582       -0.4531033455
  H        -1.1092734370       -1.7257245479        0.0316890323
  H        -0.2211889381       -0.2923108637       -0.5234315222
  C         0.0035401954       -2.2047109591       -2.4888720000
  O        -0.0339322133       -3.4291693226       -2.5691347908
  N       -12.8462369384       -6.4905677467       -2.5606032358
  H       -12.8679741184       -5.4697553055       -2.5829980283
  C       -11.6740187589       -7.2114961151       -2.2498920000
  H       -11.6047049237       -8.0779023903       -2.9351662667
  C       -11.6423373011       -7.6339166661       -0.7649977609
  H       -12.5398609083       -8.2323248138       -0.5417610729
  H       -10.7471662292       -8.2336377357       -0.5414693714
  H       -11.7315796894       -6.7752648291       -0.1010455058
  C       -10.5384255678       -6.3033412844       -2.5473030000
  O       -10.6476380452       -5.0498443625       -2.6308218736
  N        -9.4053492898       -6.9488147674       -2.5425990242
  H        -9.3429770002       -7.9842220643       -2.5243967027
  C        -8.1828632782       -6.2220691657       -2.2654770000
  H        -8.1146136252       -5.3209717482       -2.8681856717
  C        -8.1558179444       -5.7845598972       -0.7596404531
  H        -9.0427264862       -5.1328885680       -0.5436410638
  H        -8.0304903338       -6.6334442527       -0.0867797333
  H        -7.2478213876       -5.1730030716       -0.6692825270
  C        -7.0658308960       -7.2312454064       -2.5155780000
  O        -7.2662395904       -8.4436339240       -2.6397324021
  N        -5.8381310519       -6.6304158450       -2.4984095413
  H        -5.6633374224       -5.6424091727       -2.2813434078
  C        -4.6925121162       -7.3998259672       -2.1643060000
  H        -4.5408700885       -8.2510383729       -2.8322256808
  C        -4.7110805485       -7.8427707483       -0.6684581078
  H        -5.6028324997       -8.4391777944       -0.5415942613
  H        -3.8314388557       -8.4541987561       -0.4367676081
  H        -4.7458363849       -6.9058771276       -0.0880359659
  C        -3.5360557433       -6.4820104991       -2.3930970000
  O        -3.6690082753       -5.2480336004       -2.4048930827
  N        -2.3769038733       -7.0429608690       -2.4846881945
  H        -2.2363299611       -8.0374266146       -2.3126722882
  C        -1.1823015742       -6.2595884607       -2.1884130000
  H        -1.1448477390       -5.3660416389       -2.8077210631
  C        -1.1202207441       -5.8756476203       -0.7409393739
  H        -1.9601977611       -5.2802685097       -0.3037279380
  H        -1.0828137607       -6.8072117411       -0.1275523456
  H        -0.2027985309       -5.3475096812       -0.4623041124
  C        -0.0349021743       -7.1509501136       -2.4952560000
  O        -0.1271772528       -8.4305171943       -2.5704005072
  N       -12.8809902796      -11.4911819967       -2.5933107804
  H       -12.9023573730      -10.4747128632       -2.5803551038
  C       -11.6207635227      -12.1760599560       -2.2559930000
  H       -11.5817488378      -13.1381229111       -2.8017305089
  C       -11.5744265812      -12.5513699689       -0.7541680345
  H       -12.3633722211      -13.2369072930       -0.4924027960
  H       -10.5797816762      -12.9982930177       -0.6683877457
  H       -11.5460722125      -11.6631579145       -0.1302144429
  C       -10.5537031074      -11.2397343976       -2.5794660000
  O       -10.6326043539       -9.9819862958       -2.6231994631
  N        -9.3842045442      -11.9064047652       -2.6624826623
  H        -9.3703487426      -12.9131444310       -2.5010283141
  C        -8.1639752300      -11.1763334047       -2.3125980000
  H        -8.0529684754      -10.3027609947       -2.9727603242
  C        -8.1545522999      -10.7481912218       -0.8005814101
  H        -9.0779575525      -10.1758753273       -0.5898562952
  H        -8.2219169195      -11.6774130771       -0.1961128831
  H        -7.2878516187      -10.1472340608       -0.5549909233
  C        -7.0569202450      -12.2070920421       -2.5334580000
  O        -7.2545932708      -13.4545314956       -2.6443338874
  N        -5.8413601012      -11.6403193454       -2.5116644964
  H        -5.7520808134      -10.6149363713       -2.3810193673
  C        -4.6927028028      -12.4076430297       -2.1492460000
  H        -4.5739611592      -13.2329003608       -2.8704540694
  C        -4.7257001573      -12.8378766364       -0.6877299144
  H        -5.6508854097      -13.3939784040       -0.4931450869
  H        -3.8942390012      -13.5135766189       -0.4210761311
  H        -4.8118062579      -11.9851349405       -0.0164662535
  C        -3.5244022788      -11.4835889325       -2.3632300000
  O        -3.6878908634      -10.2320064986       -2.4273019068
  N        -2.3640779324      -12.0699743984       -2.4077877179
  H        -2.2935349438      -13.0768209638       -2.2308484940
  C        -1.1856054695      -11.3404678325       -2.1237160000
  H        -1.1529940042      -10.3615213183       -2.6578003595
  C        -1.1603690356      -10.8675497469       -0.6646518727
  H        -2.0429467867      -10.3113818398       -0.3796585898
  H        -1.0599209212      -11.7003910805        0.0659568953
  H        -0.3227388206      -10.1881839263       -0.3939476592
  C        -0.0273232725      -12.1793359788       -2.4438990000
  O        -0.0242061885      -13.3978769150       -2.4666313614
     120
 i =       10, time =        5.000, E =      -553.2041646194
  N       -12.8395484711       -1.4910594261       -2.5660623441
  H       -12.8335308168       -0.4756587281       -2.4963585851
  C       -11.6587118225       -2.1747331165       -2.2664010000
  H       -11.6459803041       -2.9894040208       -2.9961402439
  C       -11.5547269381       -2.5231052257       -0.7917140404
  H       -12.4341387320       -3.1201589914       -0.5460963670
  H       -10.6332392718       -3.1068942635       -0.6263119243
  H       -11.4961290583       -1.6321251047       -0.1525846357
  C       -10.5288449684       -1.2682426531       -2.5797970000
  O       -10.6025731590       -0.0212358594       -2.6416736601
  N        -9.3221962833       -1.9158750130       -2.6595334432
  H        -9.2183468488       -2.9254521961       -2.5194570803
  C        -8.1641620787       -1.1774020734       -2.3088200000
  H        -8.0377249540       -0.3285948020       -2.9879053936
  C        -8.1797760832       -0.7779961270       -0.7989950033
  H        -8.9875563064       -0.0481210463       -0.6185355237
  H        -8.1048104650       -1.6496886028       -0.1298235050
  H        -7.2370796391       -0.2983914816       -0.4974761552
  C        -7.0641945054       -2.1864262960       -2.5306670000
  O        -7.2474787046       -3.4115542370       -2.6363495427
  N        -5.8553074354       -1.6406980269       -2.4684615455
  H        -5.7323843311       -0.6313170428       -2.4036448667
  C        -4.6528517634       -2.4242230387       -2.1597490000
  H        -4.6161168907       -3.3512053547       -2.7309738557
  C        -4.7054421273       -2.8483153420       -0.7289134540
  H        -5.6355068949       -3.4066137481       -0.5640222250
  H        -3.8482982608       -3.4630794422       -0.3637197095
  H        -4.6563184883       -1.9458574151       -0.0557178251
  C        -3.5726494573       -1.4617491246       -2.3875460000
  O        -3.6751283644       -0.2289179003       -2.4041703609
  N        -2.3950399122       -2.0863925230       -2.4434301223
  H        -2.3841294229       -3.1067422042       -2.4123994971
  C        -1.1878159130       -1.2961244794       -2.1662270000
  H        -1.1137820381       -0.3924214529       -2.7709175555
  C        -1.1113418683       -0.8788358973       -0.6495448465
  H        -2.0078971228       -0.2887876100       -0.4557552214
  H        -1.1134639112       -1.7226833811        0.0436491377
  H        -0.2019468144       -0.2827906598       -0.5254713502
  C         0.0041207522       -2.2067983006       -2.4888720000
  O        -0.0327391108       -3.4309515438       -2.5697792023
  N       -12.8447717992       -6.4896363559       -2.5602243961
  H       -12.8652084065       -5.4666241327       -2.5933949464
  C       -11.6740759177       -7.2119886906       -2.2498920000
  H       -11.6057979069       -8.0693875021       -2.9369181516
  C       -11.6441547552       -7.6383523641       -0.7661721483
  H       -12.5395964966       -8.2374155305       -0.5489736301
  H       -10.7517704859       -8.2335542307       -0.5429935489
  H       -11.7412117976       -6.7753129187       -0.0945006404
  C       -10.5402989329       -6.3024950454       -2.5473030000
  O       -10.6500672181       -5.0492295357       -2.6294827658
  N        -9.4083719770       -6.9498302584       -2.5388336712
  H        -9.3463435573       -7.9711749202       -2.5271921460
  C        -8.1845256814       -6.2215412764       -2.2654770000
  H        -8.1179901024       -5.3173678410       -2.8670742530
  C        -8.1566347035       -5.7825347609       -0.7573489858
  H        -9.0343091293       -5.1385672224       -0.5419083166
  H        -8.0172195353       -6.6349252820       -0.0776066895
  H        -7.2479274764       -5.1676368982       -0.6793499264
  C        -7.0660140202       -7.2333005206       -2.5155780000
  O        -7.2682294671       -8.4458141205       -2.6395360303
  N        -5.8363533965       -6.6315923476       -2.4993541310
  H        -5.6575962494       -5.6449605489       -2.2731774169
  C        -4.6913095458       -7.4009634397       -2.1643060000
  H        -4.5352201564       -8.2491852668       -2.8336969398
  C        -4.7104287726       -7.8425753677       -0.6670874586
  H        -5.6134544732       -8.4470442593       -0.5440568432
  H        -3.8324903393       -8.4522188598       -0.4342940184
  H        -4.7489318303       -6.9055290411       -0.0931252653
  C        -3.5358848269       -6.4831548760       -2.3930970000
  O        -3.6671669380       -5.2502038928       -2.4042045902
  N        -2.3765480283       -7.0400506139       -2.4859116418
  H        -2.2331288253       -8.0384661836       -2.3036803059
  C        -1.1818433967       -6.2555670331       -2.1884130000
  H        -1.1426878433       -5.3606670330       -2.8098156126
  C        -1.1187380114       -5.8755711199       -0.7432419460
  H        -1.9453210235       -5.2794400783       -0.2977234738
  H        -1.0852320492       -6.8059305413       -0.1389599137
  H        -0.1911100220       -5.3574136760       -0.4600367620
  C        -0.0349194785       -7.1497307428       -2.4952560000
  O        -0.1287926101       -8.4302153370       -2.5709424664
  N       -12.8821143274      -11.4939081441       -2.5971709846
  H       -12.9036456937      -10.4701882493       -2.5911657089
  C       -11.6196156096      -12.1783216945       -2.2559930000
  H       -11.5800336727      -13.1365205760       -2.7951678511
  C       -11.5732541311      -12.5530410672       -0.7546871972
  H       -12.3649436196      -13.2571019997       -0.4905139937
  H       -10.5672518610      -12.9917174970       -0.6773776302
  H       -11.5470508901      -11.6627173408       -0.1250934103
  C       -10.5562776426      -11.2386145591       -2.5794660000
  O       -10.6345423536       -9.9805926208       -2.6208952995
  N        -9.3864192978      -11.9058515953       -2.6630833763
  H        -9.3727784470      -12.9160229927       -2.4943201322
  C        -8.1647428395      -11.1728079373       -2.3125980000
  H        -8.0562769576      -10.3061984384       -2.9718073786
  C        -8.1555235778      -10.7453607679       -0.7976327517
  H        -9.0786978885      -10.1811602771       -0.5876925791
  H        -8.2197624480      -11.6724533716       -0.2003726417
  H        -7.2840996011      -10.1363857220       -0.5495065010
  C        -7.0570268014      -12.2090078503       -2.5334580000
  O        -7.2544071876      -13.4572667179       -2.6444690015
  N        -5.8404840064      -11.6404447038       -2.5136587242
  H        -5.7525562729      -10.6292129604       -2.3818502512
  C        -4.6916977370      -12.4083885084       -2.1492460000
  H        -4.5712283419      -13.2265554503       -2.8728741237
  C        -4.7250605715      -12.8380621135       -0.6893490910
  H        -5.6524502405      -13.3923835122       -0.4968706978
  H        -3.9006592809      -13.5126711999       -0.4215884877
  H        -4.8153049729      -11.9795666385       -0.0132034483
  C        -3.5239506822      -11.4829776027       -2.3632300000
  O        -3.6883664094      -10.2324567899       -2.4290887697
  N        -2.3641502685      -12.0674428037       -2.4087282395
  H        -2.2942029983      -13.0943315638       -2.2198806057
  C        -1.1859915326      -11.3416365362       -2.1237160000
  H        -1.1517497632      -10.3673235663       -2.6484681128
  C        -1.1628710943      -10.8650928750       -0.6661995038
  H        -2.0574394296      -10.3023339133       -0.3806130149
  H        -1.0621060998      -11.6880785736        0.0676782611
  H        -0.3332071075      -10.1862655006       -0.3953084833
  C        -0.0287985549      -12.1791619773       -2.4438990000
  O        -0.0219681479      -13.3966752165       -2.4643187401
