       3
 i =       0, E =     -135.3457379715
  O         1.8374000000        3.3677500000       12.3092000000
  H         2.9612000000        4.1986400000       11.1874000000
  H         1.5692700000        4.8307100000       13.4077000000
       3
 i =       1, E =     -135.3355221943
  O         1.8366994573        3.3679805793       12.3084704481
  H         2.9577191453        4.2031596151       11.1814103630
  H         1.5624534771        4.8353076613       13.4086953246
       3
 i =       2, E =     -135.3309850622
  O         1.8360752976        3.3683836508       12.3077327955
  H         2.9527373895        4.2066142612       11.1769609571
  H         1.5560059267        4.8381522459       13.4083150342
       3
 i =       3, E =     -135.3320911076
  O         1.8355271123        3.3689585624       12.3069861827
  H         2.9462645666        4.2090019798       11.1740550002
  H         1.5499337171        4.8392485184       13.4065642041
       3
 i =       4, E =     -135.3388681804
  O         1.8350546582        3.3697049781       12.3062294313
  H         2.9383063987        4.2103178570       11.1727000363
  H         1.5442435967        4.8385981248       13.4034444830
       3
 i =       5, E =     -135.3513739952
  O         1.8346577324        3.3706229435       12.3054610480
  H         2.9288647921        4.2105544896       11.1729074286
  H         1.5389426616        4.8361998468       13.3989542822
       3
 i =       6, E =     -135.3696956465
  O         1.8343361916        3.3717128570       12.3046793725
  H         2.9179386740        4.2097022280       11.1746921663
  H         1.5340388658        4.8320490487       13.3930885067
       3
 i =       7, E =     -135.3939964152
  O         1.8340900840        3.3729753645       12.3038823651
  H         2.9055237118        4.2077490959       11.1780729331
  H         1.5295414717        4.8261368474       13.3858384643
       3
 i =       8, E =     -135.4245598722
  O         1.8339189633        3.3744118309       12.3030664424
  H         2.8916117368        4.2046805597       11.1830723423
  H         1.5254611109        4.8184498989       13.3771921266
       3
 i =       9, E =     -135.4617668810
  O         1.8338191781        3.3760260426       12.3022253684
  H         2.8761917070        4.2004793308       11.1897171975
  H         1.5218096439        4.8089708660       13.3671341017
       3
 i =      10, E =     -135.5057695860
  O         1.8337810546        3.3778239617       12.3013542885
  H         2.8592506721        4.1951253662       11.1980385183
  H         1.5186003033        4.7976783483       13.3556451080
       3
 i =      11, E =     -135.5565875213
  O         1.8338065036        3.3798009104       12.3004610060
  H         2.8407719098        4.1885961996       11.2080711403
  H         1.5158481691        4.7845463407       13.3427018144
       3
 i =      12, E =     -135.6150992828
  O         1.8339122985        3.3819576668       12.2995488113
  H         2.8207333083        4.1808665455       11.2198539362
  H         1.5135696757        4.7695447495       13.3282771493
       3
 i =      13, E =     -135.6818963845
  O         1.8341004228        3.3843080443       12.2986153868
  H         2.7991105148        4.1719082777       11.2334299231
  H         1.5117827439        4.7526400811       13.3123417456
       3
 i =      14, E =     -135.7573866376
  O         1.8343685606        3.3868619666       12.2976606520
  H         2.7758791583        4.1616913330       11.2488460215
  H         1.5105073540        4.7337951321       13.2948644758
       3
 i =      15, E =     -135.8421633044
  O         1.8347157508        3.3896256002       12.2966850864
  H         2.7510127582        4.1501843722       11.2661525942
  H         1.5097656973        4.7129669849       13.2758105822
       3
 i =      16, E =     -135.9368719396
  O         1.8351415800        3.3926041757       12.2956883875
  H         2.7244815516        4.1373554327       11.2854023143
  H         1.5095821711        4.6901073572       13.2551402890
       3
 i =      17, E =     -136.0420534794
  O         1.8356451763        3.3958030802       12.2946698344
  H         2.6962572279        4.1231729241       11.3066488127
  H         1.5099833191        4.6651665856       13.2328107889
       3
 i =      18, E =     -136.1582297395
  O         1.8362252384        3.3992276294       12.2936290358
  H         2.6663151953        4.1076073987       11.3299439024
  H         1.5109977016        4.6380944240       13.2087789346
       3
 i =      19, E =     -136.2858116121
  O         1.8368801678        3.4028826311       12.2925662532
  H         2.6346335116        4.0906342778       11.3553322179
  H         1.5126556013        4.6088357437       13.1830010607
       3
 i =      20, E =     -136.4247784601
  O         1.8376078270        3.4067721125       12.2914825036
  H         2.6012015272        4.0722373920       11.3828465508
  H         1.5149884487        4.5773332145       13.1554330959
       3
 i =      21, E =     -136.5744864238
  O         1.8384050586        3.4108990625       12.2903798081
  H         2.5660267924        4.0524142799       11.4125000102
  H         1.5180277605        4.5435352715       13.1260343774
       3
 i =      22, E =     -136.7331166210
  O         1.8392670919        3.4152649022       12.2892618089
  H         2.5291445665        4.0311856179       11.4442685542
  H         1.5218033308        4.5073965689       13.0947744170
       3
 i =      23, E =     -136.8969435881
  O         1.8401867492        3.4198682781       12.2881349141
  H         2.4906380129        4.0086113517       11.4780675888
  H         1.5263401470        4.4688841277       13.0616379282
       3
 i =      24, E =     -137.0589249624
  O         1.8411531122        3.4247026660       12.2870100732
  H         2.4506603860        3.9848154644       11.5137127290
  H         1.5316532005        4.4279896636       13.0266344439
       3
 i =      25, E =     -137.2069625063
  O         1.8421493314        3.4297524106       12.2859053354
  H         2.4094807467        3.9600208635       11.5508611384
  H         1.5377388707        4.3847497646       12.9898200559
       3
 i =      26, E =     -137.3218920913
  O         1.8431496298        3.4349869361       12.2848496237
  H         2.3675411006        3.9346027943       11.5889236482
  H         1.5445610639        4.3392730482       12.9513254480
       3
 i =      27, E =     -137.3759306501
  O         1.8441157514        3.4403525053       12.2838880667
  H         2.3255301363        3.9091725235       11.6269327956
  H         1.5520295361        4.2917918302       12.9113988662
       3
 i =      28, E =     -137.3356154851
  O         1.8449935900        3.4457608784       12.2830882582
  H         2.2844767517        3.8846807535       11.6633764639
  H         1.5599669889        4.2427400419       12.8704749726
       3
 i =      29, E =     -137.1740857102
  O         1.8457126212        3.4510758777       12.2825441489
  H         2.2458070621        3.8625139787       11.6960486243
  H         1.5680600539        4.1928696731       12.8292682854
       3
 i =      30, E =     -136.8930368281
  O         1.8461940875        3.4561032562       12.2823684672
  H         2.2112883374        3.8444955767       11.7220324555
  H         1.5757879733        4.1434183308       12.7889038188
       3
 i =      31, E =     -136.5337435537
  O         1.8463745984        3.4605939145       12.2826597791
  H         2.1827488350        3.8326296377       11.7380712677
  H         1.5823239322        4.0963147623       12.7510739193
       3
 i =      32, E =     -136.1644082214
  O         1.8462416711        3.4642658423       12.2834448602
  H         2.1616347965        3.8285836820       11.7413548578
  H         1.5864195076        4.0543501952       12.7181626292
       3
 i =      33, E =     -135.8898426325
  O         1.8458633638        3.4668407863       12.2846334988
  H         2.1486002143        3.8331967952       11.7303424650
  H         1.5863413267        4.0210905677       12.6931425654
       3
 i =      34, E =     -135.8454183795
  O         1.8453940655        3.4681058765       12.2860259939
  H         2.1432502457        3.8462033188       11.7052753046
  H         1.5800387100        4.0001708585       12.6789422179
       3
 i =      35, E =     -136.0854204341
  O         1.8450355205        3.4679999962       12.2873785798
  H         2.1441663430        3.8661907552       11.6682912466
  H         1.5657309154        3.9939710104       12.6772927948
       3
 i =      36, E =     -136.5134354285
  O         1.8449498255        3.4666585211       12.2885026510
  H         2.1494321768        3.8910391531       11.6227624721
  H         1.5427610777        4.0024601051       12.6878135643
       3
 i =      37, E =     -136.9503122139
  O         1.8451903690        3.4643668651       12.2893269455
  H         2.1572769747        3.9186568833       11.5721411069
  H         1.5120491305        4.0232017569       12.7081773512
       3
 i =      38, E =     -137.2589165199
  O         1.8457141108        3.4614550705       12.2898737264
  H         2.1663688358        3.9474292939       11.5192104031
  H         1.4756034114        4.0525806397       12.7352448330
       3
 i =      39, E =     -137.4032470249
  O         1.8464395957        3.4582093383       12.2901997535
  H         2.1758056697        3.9762727056       11.4659294622
  H         1.4356118063        4.0871503377       12.7661520805
       3
 i =      40, E =     -137.4126213606
  O         1.8472888319        3.4548398493       12.2903594899
  H         2.1850096563        4.0045152997       11.4135799417
  H         1.3938864835        4.1242623833       12.7987537767
       3
 i =      41, E =     -137.3327417324
  O         1.8482016516        3.4514867837       12.2903939735
  H         2.1936260584        4.0317637557       11.3629554520
  H         1.3517278998        4.1620997862       12.8316066230
       3
 i =      42, E =     -137.2023315189
  O         1.8491359026        3.4482381920       12.2903311260
  H         2.2014475005        4.0578006093       11.3145245891
  H         1.3100069390        4.1994969991       12.8638049909
       3
 i =      43, E =     -137.0483309733
  O         1.8500635005        3.4451469455       12.2901889601
  H         2.2083613872        4.0825089506       11.2685497166
  H         1.2692758334        4.2357425751       12.8948073283
       3
 i =      44, E =     -136.8875255374
  O         1.8509662750        3.4422433939       12.2899787244
  H         2.2143148879        4.1058304298       11.2251624726
  H         1.2298706390        4.2704218793       12.9243084195
       3
 i =      45, E =     -136.7295265128
  O         1.8518326919        3.4395438972       12.2897072795
  H         2.2192923050        4.1277418456       11.1844185618
  H         1.1919853263        4.3033067711       12.9521475434
       3
 i =      46, E =     -136.5795512324
  O         1.8526555355        3.4370562810       12.2893787128
  H         2.2233006667        4.1482387186       11.1463295110
  H         1.1557258362        4.3342828054       12.9782524967
       3
 i =      47, E =     -136.4401770002
  O         1.8534303608        3.4347832286       12.2889953777
  H         2.2263605673        4.1673269628       11.1108786797
  H         1.1211382432        4.3633097179       13.0026063247
       3
 i =      48, E =     -136.3121777453
  O         1.8541544879        3.4327243610       12.2885585375
  H         2.2285003752        4.1850188165       11.0780354498
  H         1.0882372906        4.3903872795       13.0252204052
       3
 i =      49, E =     -136.1957303150
  O         1.8548263617        3.4308775064       12.2880687501
  H         2.2297525221        4.2013278361       11.0477629226
  H         1.0570152711        4.4155388461       13.0461223971
       3
 i =      50, E =     -136.0904515275
  O         1.8554451496        3.4292394758       12.2875260910
  H         2.2301510047        4.2162693071       11.0200209437
  H         1.0274509961        4.4388040527       13.0653493912
       3
 i =      51, E =     -135.9958142571
  O         1.8560104896        3.4278065434       12.2869302811
  H         2.2297295791        4.2298595100       10.9947692712
  H         0.9995156570        4.4602292214       13.0829418280
       3
 i =      52, E =     -135.9111801125
  O         1.8565223260        3.4265747503       12.2862807666
  H         2.2285207425        4.2421134954       10.9719662993
  H         0.9731773326        4.4798641722       13.0989427038
       3
 i =      53, E =     -135.8358995121
  O         1.8569807850        3.4255401022       12.2855767755
  H         2.2265556507        4.2530471978       10.9515762310
  H         0.9484043536        4.4977594339       13.1133946417
       3
 i =      54, E =     -135.7694124117
  O         1.8573860657        3.4246986996       12.2848173700
  H         2.2238642886        4.2626765049       10.9335649366
  H         0.9251644206        4.5139636291       13.1263364296
       3
 i =      55, E =     -135.7112359377
  O         1.8577383411        3.4240468253       12.2840015079
  H         2.2204748491        4.2710150037       10.9178993091
  H         0.9034272989        4.5285243426       13.1378047651
       3
 i =      56, E =     -135.6609598210
  O         1.8580376834        3.4235810104       12.2831281185
  H         2.2164127936        4.2780746714       10.9045524107
  H         0.8831628658        4.5414874702       13.1478353554
       3
 i =      57, E =     -135.6181889469
  O         1.8582840263        3.4232980983       12.2821961787
  H         2.2117008849        4.2838657373       10.8935022154
  H         0.8643434639        4.5528947116       13.1564610185
       3
 i =      58, E =     -135.5826119257
  O         1.8584771541        3.4231953094       12.2812047673
  H         2.2063598026        4.2883959925       10.8847307336
  H         0.8469461854        4.5627828084       13.1637109506
       3
 i =      59, E =     -135.5540441333
  O         1.8586167096        3.4232702842       12.2801531012
  H         2.2004079247        4.2916715130       10.8782243768
  H         0.8309511841        4.5711843919       13.1696120600
       3
 i =      60, E =     -135.5323728546
  O         1.8587022525        3.4235210822       12.2790405641
  H         2.1938603856        4.2936973026       10.8739732553
  H         0.8163413427        4.5781286228       13.1741897824
       3
 i =      61, E =     -135.5175134713
  O         1.8587334201        3.4239461293       12.2778666829
  H         2.1867288549        4.2944767842       10.8719712428
  H         0.8031029357        4.5836411985       13.1774669519
       3
 i =      62, E =     -135.5094028478
  O         1.8587101159        3.4245441269       12.2766309246
  H         2.1790224781        4.2940108455       10.8722169443
  H         0.7912255338        4.5877441349       13.1794624110
       3
 i =      63, E =     -135.5080059076
  O         1.8586324866        3.4253139699       12.2753323528
  H         2.1707489459        4.2922972145       10.8747140653
  H         0.7807018356        4.5904556116       13.1801918289
       3
 i =      64, E =     -135.5133349575
  O         1.8585006729        3.4262547555       12.2739694915
  H         2.1619146466        4.2893303319       10.8794707462
  H         0.7715277941        4.5917899089       13.1796693965
       3
 i =      65, E =     -135.5254621595
  O         1.8583146612        3.4273658933       12.2725405306
  H         2.1525241796        4.2851016149       10.8864990491
  H         0.7637026522        4.5917573440       13.1779070392
       3
 i =      66, E =     -135.5444770557
  O         1.8580743148        3.4286472043       12.2710435859
  H         2.1425803373        4.2795999755       10.8958149722
  H         0.7572289082        4.5903641687       13.1749132115
       3
 i =      67, E =     -135.5704615492
  O         1.8577794011        3.4300989307       12.2694768453
  H         2.1320850987        4.2728124195       10.9074375787
  H         0.7521125612        4.5876125586       13.1706944181
       3
 i =      68, E =     -135.6035331679
  O         1.8574295376        3.4317216735       12.2678386493
  H         2.1210409625        4.2647246127       10.9213885024
  H         0.7483636033        4.5835009556       13.1652552531
       3
 i =      69, E =     -135.6437786738
  O         1.8570240908        3.4335162974       12.2661275664
  H         2.1094516934        4.2553215554       10.9376916107
  H         0.7459962441        4.5780247851       13.1585971407
       3
 i =      70, E =     -135.6912008808
  O         1.8565620750        3.4354838205       12.2643424893
  H         2.0973224140        4.2445887582       10.9563691254
  H         0.7450285953        4.5711768212       13.1507196515
       3
 i =      71, E =     -135.7457807637
  O         1.8560420655        3.4376252741       12.2624827748
  H         2.0846600357        4.2325143700       10.9774390382
  H         0.7454821248        4.5629466252       13.1416194478
       3
 i =      72, E =     -135.8073427195
  O         1.8554621161        3.4399415087       12.2605484544
  H         2.0714750692        4.2190924057       11.0009132496
  H         0.7473814227        4.5533202304       13.1312891236
       3
 i =      73, E =     -135.8754836074
  O         1.8548196643        3.4424329195       12.2585405459
  H         2.0577845631        4.2043269165       11.0267909817
  H         0.7507544981        4.5422810362       13.1197190718
       3
 i =      74, E =     -135.9495857113
  O         1.8541114171        3.4450990634       12.2564614941
  H         2.0436143590        4.1882375524       11.0550517022
  H         0.7556333913        4.5298101627       13.1068965268
       3
 i =      75, E =     -136.0287092539
  O         1.8533332315        3.4479381493       12.2543157591
  H         2.0289994831        4.1708681119       11.0856441402
  H         0.7620544976        4.5158857660       13.0928057755
       3
 i =      76, E =     -136.1116569068
  O         1.8524800182        3.4509463937       12.2521105554
  H         2.0139850255        4.1522971818       11.1184753311
  H         0.7700580241        4.5004835733       13.0774302730
       3
 i =      77, E =     -136.1971378910
  O         1.8515457208        3.4541172805       12.2498566984
  H         1.9986287334        4.1326470509       11.1533966854
  H         0.7796867450        4.4835777388       13.0607509592
       3
 i =      78, E =     -136.2841467040
  O         1.8505234312        3.4574408352       12.2475694423
  H         1.9829990614        4.1120935915       11.1901897514
  H         0.7909850579        4.4651410588       13.0427462484
       3
 i =      79, E =     -136.3723513667
  O         1.8494057039        3.4609031476       12.2452690885
  H         1.9671676871        4.0908777021       11.2285574941
  H         0.8039993122        4.4451455823       13.0233950168
       3
 i =      80, E =     -136.4625546080
  O         1.8481850814        3.4644864869       12.2429810726
  H         1.9512043133        4.0693025951       11.2681170596
  H         0.8187788246        4.4235619080       13.0026766018
       3
 i =      81, E =     -136.5560496822
  O         1.8468547261        3.4681702992       12.2407353569
  H         1.9351701041        4.0477157800       11.3084151554
  H         0.8353751575        4.4003595401       12.9805722846
       3
 i =      82, E =     -136.6525092066
  O         1.8454088731        3.4719328889       12.2385654811
  H         1.9191107059        4.0264840485       11.3489339725
  H         0.8538380240        4.3755094303       12.9570683514
       3
 i =      83, E =     -136.7469168350
  O         1.8438426924        3.4757526191       12.2365084843
  H         1.9030639166        4.0059732898       11.3890940472
  H         0.8742101869        4.3489843899       12.9321571028
       3
 i =      84, E =     -136.8276781366
  O         1.8421512355        3.4796068347       12.2346074796
  H         1.8870812555        3.9865658930       11.4282057964
  H         0.8965236699        4.3207623355       12.9058445393
       3
 i =      85, E =     -136.8794380093
  O         1.8403278968        3.4834673937       12.2329179135
  H         1.8712577590        3.9687247291       11.4653657167
  H         0.9207932848        4.2908309020       12.8781575322
       3
 i =      86, E =     -136.8910300069
  O         1.8383634968        3.4872938591       12.2315151349
  H         1.8557617126        3.9530981079       11.4993309727
  H         0.9470052693        4.2591919148       12.8491489265
       3
 i =      87, E =     -136.8641274996
  O         1.8362470334        3.4910287246       12.2304971222
  H         1.8408384725        3.9405820639       11.5284602833
  H         0.9750998989        4.2258745630       12.8189135875
       3
 i =      88, E =     -136.8146744874
  O         1.8339695811        3.4946000422       12.2299766570
  H         1.8267631326        3.9322662190       11.5508281119
  H         1.0049461385        4.1909498045       12.7875971117
       3
 i =      89, E =     -136.7667946508
  O         1.8315324142        3.4979334312       12.2300634858
  H         1.8137357318        3.9292203495       11.5644805059
  H         1.0363199500        4.1545495859       12.7554120869
       3
 i =      90, E =     -136.7514597604
  O         1.8289582188        3.5009707611       12.2308423080
  H         1.8017494648        3.9321620672       11.5677622521
  H         1.0688640898        4.1168998820       12.7226627615
       3
 i =      91, E =     -136.8015325883
  O         1.8262994116        3.5036906188       12.2323451677
  H         1.7905133824        3.9410869323       11.5597437928
  H         1.1020323131        4.0783617172       12.6897613600
       3
 i =      92, E =     -136.9134270954
  O         1.8236367264        3.5061176457       12.2345149064
  H         1.7795371841        3.9550640425       11.5407656677
  H         1.1350267199        4.0394833984       12.6572632627
       3
 i =      93, E =     -137.0233084039
  O         1.8210685960        3.5083032284       12.2371904406
  H         1.7683859865        3.9724788541       11.5126388891
  H         1.1667117947        4.0010696347       12.6259097600
       3
 i =      94, E =     -137.0599181695
  O         1.8187022179        3.5102853023       12.2401434365
  H         1.7568988073        3.9916167057       11.4780277952
  H         1.1955399326        3.9642280125       12.5966549810
       3
 i =      95, E =     -136.9983262776
  O         1.8166542509        3.5120604088       12.2431325444
  H         1.7451841020        4.0111152499       11.4395701526
  H         1.2195458315        3.9303749800       12.5706910109
       3
 i =      96, E =     -136.8590214249
  O         1.8150508310        3.5135836287       12.2459361078
  H         1.7334724525        4.0300692874       11.3993810440
  H         1.2364941427        3.9011183969       12.5494216983
       3
 i =      97, E =     -136.6821559846
  O         1.8140167560        3.5147858561       12.2483643297
  H         1.7219918622        4.0479478333       11.3589694104
  H         1.2441775969        3.8780784879       12.5343484683
       3
 i =      98, E =     -136.5251439631
  O         1.8136588987        3.5155938844       12.2502687963
  H         1.7109170007        4.0644633824       11.3193452815
  H         1.2407282810        3.8626935393       12.5268173549
       3
 i =      99, E =     -136.4727946914
  O         1.8140435603        3.5159558123       12.2515636759
  H         1.7003624362        4.0794763973       11.2811579390
  H         1.2249799858        3.8559187092       12.5275389231
       3
 i =     100, E =     -136.5790353471
  O         1.8151557170        3.5158809395       12.2522523012
  H         1.6903952033        4.0929289495       11.2448179427
  H         1.1971038967        3.8576543814       12.5360513643
       3
 i =     101, E =     -136.7795927338
  O         1.8168668739        3.5154653663       12.2524221121
  H         1.6810492621        4.1048116668       11.2105797499
  H         1.1591039999        3.8663828576       12.5507150625
       3
 i =     102, E =     -136.9511102322
  O         1.8189717363        3.5148575592       12.2521947039
  H         1.6723345371        4.1151393756       11.1785970268
  H         1.1142209304        3.8797367648       12.5694519714
       3
 i =     103, E =     -137.0321192466
  O         1.8212687939        3.5141950415       12.2516780899
  H         1.6642428524        4.1239360670       11.1489663940
  H         1.0656519727        3.8955085982       12.5904670017
       3
 i =     104, E =     -137.0300354420
  O         1.8236069741        3.5135735154       12.2509506300
  H         1.6567528073        4.1312289258       11.1217490547
  H         1.0158080051        3.9121411521       12.6124735038
       3
 i =     105, E =     -136.9747260850
  O         1.8258883202        3.5130497477       12.2500642702
  H         1.6498349708        4.1370446625       11.0969832532
  H         0.9662669526        3.9286888914       12.6346264635
       3
 i =     106, E =     -136.8924361214
  O         1.8280549593        3.5126551368       12.2490520945
  H         1.6434578800        4.1414095058       11.0746902172
  H         0.9180000793        3.9446171677       12.6563923883
       3
 i =     107, E =     -136.8005004884
  O         1.8300743765        3.5124061736       12.2479342641
  H         1.6375918785        4.1443504356       11.0548805760
  H         0.8715788297        3.9596413814       12.6774439512
       3
 i =     108, E =     -136.7088728625
  O         1.8319284824        3.5123098648       12.2467229165
  H         1.6322093070        4.1458941933       11.0375586036
  H         0.8273344365        3.9736189089       12.6975852233
       3
 i =     109, E =     -136.6229090002
  O         1.8336084225        3.5123675924       12.2454243091
  H         1.6272853857        4.1460650216       11.0227208659
  H         0.7854513790        3.9864859080       12.7167008066
       3
 i =     110, E =     -136.5449674751
  O         1.8351106799        3.5125794693       12.2440408700
  H         1.6228003247        4.1448865780       11.0103575789
  H         0.7460285825        3.9982247768       12.7347243224
       3
 i =     111, E =     -136.4759797300
  O         1.8364334534        3.5129451074       12.2425743279
  H         1.6187380239        4.1423845749       11.0004585744
  H         0.7091103318        4.0088417930       12.7516217049
       3
 i =     112, E =     -136.4160918339
  O         1.8375759508        3.5134627928       12.2410262424
  H         1.6150846460        4.1385841386       10.9930112552
  H         0.6747096613        4.0183557924       12.7673802760
       3
 i =     113, E =     -136.3651523283
  O         1.8385383692        3.5141297988       12.2393977698
  H         1.6118314771        4.1335124351       10.9879999654
  H         0.6428238663        4.0267933098       12.7819972516
       3
 i =     114, E =     -136.3228755489
  O         1.8393215773        3.5149428529       12.2376895784
  H         1.6089761034        4.1271974343       10.9854075167
  H         0.6134372347        4.0341841891       12.7954772685
       3
 i =     115, E =     -136.2889157393
  O         1.8399266714        3.5158983666       12.2359018874
  H         1.6065195730        4.1196696082       10.9852149567
  H         0.5865278488        4.0405585487       12.8078287221
       3
 i =     116, E =     -136.2630048612
  O         1.8403545545        3.5169924525       12.2340347982
  H         1.6044654325        4.1109633830       10.9874003641
  H         0.5620711198        4.0459460301       12.8190641179
       3
 i =     117, E =     -136.2447772835
  O         1.8406058239        3.5182209008       12.2320888574
  H         1.6028216916        4.1011140590       10.9919382998
  H         0.5400408085        4.0503762872       12.8291939311
       3
 i =     118, E =     -136.2340190549
  O         1.8406809169        3.5195792369       12.2300653063
  H         1.6016016140        4.0901631762       10.9987998085
  H         0.5204136413        4.0538792564       12.8382287252
       3
 i =     119, E =     -136.2304666422
  O         1.8405801363        3.5210627357       12.2279659942
  H         1.6008212169        4.0781580023       11.0079511177
  H         0.5031653237        4.0564842683       12.8461777099
       3
 i =     120, E =     -136.2339034289
  O         1.8403035989        3.5226663431       12.2257933753
  H         1.6004963342        4.0651530593       11.0193503269
  H         0.4882741527        4.0582183644       12.8530490803
       3
 i =     121, E =     -136.2439511458
  O         1.8398512797        3.5243845565       12.2235506787
  H         1.6006420681        4.0512129872       11.0329444896
  H         0.4757201027        4.0591054876       12.8588461405
       3
 i =     122, E =     -136.2602525734
  O         1.8392231790        3.5262112847       12.2212421824
  H         1.6012714984        4.0364129688       11.0486669982
  H         0.4654861751        4.0591673184       12.8635714288
       3
 i =     123, E =     -136.2820350063
  O         1.8384195991        3.5281396865       12.2188735841
  H         1.6023907874        4.0208443938       11.0664299591
  H         0.4575585416        4.0584240668       12.8672245647
       3
 i =     124, E =     -136.3084055493
  O         1.8374415279        3.5301620010       12.2164525186
  H         1.6039928649        4.0046142385       11.0861142472
  H         0.4519264958        4.0568937967       12.8698010700
       3
 i =     125, E =     -136.3382673070
  O         1.8362911311        3.5322694233       12.2139892604
  H         1.6060506941        3.9878494775       11.1075626966
  H         0.4485821380        4.0545916586       12.8712929039
       3
 i =     126, E =     -136.3704664276
  O         1.8349723252        3.5344521316       12.2114975487
  H         1.6085084602        3.9706933955       11.1305679074
  H         0.4475200640        4.0515304668       12.8716879295
       3
 i =     127, E =     -136.4041262862
  O         1.8334913541        3.5366996312       12.2089953450
  H         1.6112715607        3.9532996709       11.1548573141
  H         0.4487391212        4.0477215931       12.8709706662
       3
 i =     128, E =     -136.4391104370
  O         1.8318572014        3.5390015673       12.2065052683
  H         1.6141995760        3.9358184273       11.1800900744
  H         0.4522413293        4.0431748513       12.8691222804
       3
 i =     129, E =     -136.4761234208
  O         1.8300815551        3.5413489699       12.2040544152
  H         1.6171070976        3.9183803372       11.2058568496
  H         0.4580284559        4.0378980802       12.8661212929
       3
 i =     130, E =     -136.5161581063
  O         1.8281780820        3.5437355810       12.2016733660
  H         1.6197765454        3.9010734054       11.2316946859
  H         0.4661049581        4.0318974438       12.8619452461
       3
 i =     131, E =     -136.5589977063
  O         1.8261611342        3.5461586190       12.1993947240
  H         1.6219807958        3.8839304667       11.2571110588
  H         0.4764733116        4.0251774599       12.8565700977
       3
 i =     132, E =     -136.6019063047
  O         1.8240444949        3.5486183530       12.1972522708
  H         1.6235033846        3.8669358879       11.2815952843
  H         0.4891317312        4.0177403868       12.8499721206
       3
 i =     133, E =     -136.6406081834
  O         1.8218407737        3.5511164642       12.1952817347
  H         1.6241498119        3.8500538918       11.3046001897
  H         0.5040743612        4.0095874320       12.8421330769
       3
 i =     134, E =     -136.6727218649
  O         1.8195612679        3.5536538876       12.1935225237
  H         1.6237557653        3.8332598287       11.3255134597
  H         0.5212850740        4.0007216679       12.8330422246
       3
 i =     135, E =     -136.7013684337
  O         1.8172152779        3.5562289283       12.1920176829
  H         1.6221996017        3.8165686732       11.3436524226
  H         0.5407323803        3.9911486532       12.8227037895
       3
 i =     136, E =     -136.7348243898
  O         1.8148082134        3.5588359936       12.1908089946
  H         1.6194397619        3.8000516635       11.3583284078
  H         0.5623626998        3.9808766081       12.8111448468
       3
 i =     137, E =     -136.7792418287
  O         1.8123395458        3.5614647615       12.1899271542
  H         1.6155634501        3.7838490218       11.3689954647
  H         0.5860899057        3.9699210177       12.7984211052
       3
 i =     138, E =     -136.8271521377
  O         1.8098032650        3.5640988441       12.1893825760
  H         1.6107878390        3.7681865881       11.3753837279
  H         0.6117832358        3.9583099635       12.7846333468
       3
 i =     139, E =     -136.8515120039
  O         1.8071926293        3.5667118160       12.1891662285
  H         1.6053996612        3.7534327833       11.3774772531
  H         0.6392529026        3.9460867244       12.7699363831
       3
 i =     140, E =     -136.8177348695
  O         1.8045076530        3.5692585189       12.1892657019
  H         1.5996514837        3.7402321931       11.3752525939
  H         0.6682426912        3.9333163345       12.7545447206
       3
 i =     141, E =     -136.7206109666
  O         1.8017618198        3.5716645638       12.1896880736
  H         1.5936595663        3.7296622554       11.3683177713
  H         0.6984203393        3.9200952501       12.7387328583
       3
 i =     142, E =     -136.6271855939
  O         1.7989851271        3.5738300988       12.1904641904
  H         1.5873575044        3.7231737558       11.3558561185
  H         0.7293736606        3.9065531792       12.7228228381
       3
 i =     143, E =     -136.6354732554
  O         1.7962192699        3.5756716253       12.1916074838
  H         1.5805626027        3.7219232183       11.3372987845
  H         0.7606273518        3.8928519583       12.7071642347
       3
 i =     144, E =     -136.7505153246
  O         1.7935026525        3.5771796007       12.1930559410
  H         1.5731855702        3.7258691274       11.3132774977
  H         0.7916664444        3.8791847821       12.6921041212
       3
 i =     145, E =     -136.8939385321
  O         1.7908574175        3.5784176978       12.1946772497
  H         1.5653765319        3.7337980857       11.2855873288
  H         0.8220030878        3.8657563555       12.6779443426
       3
 i =     146, E =     -137.0092112502
  O         1.7882895202        3.5794712990       12.1963283613
  H         1.5574336791        3.7441731003       11.2562879854
  H         0.8512623780        3.8527511637       12.6648919507
       3
 i =     147, E =     -137.0866086451
  O         1.7857938025        3.5804104673       12.1978988620
  H         1.5496423479        3.7557524675       11.2270442526
  H         0.8792682082        3.8403107858       12.6530337967
       3
 i =     148, E =     -137.1346195442
  O         1.7833572646        3.5812808151       12.1993184128
  H         1.5422031047        3.7677233277       11.1989829510
  H         0.9060629535        3.8285207415       12.6423532747
       3
 i =     149, E =     -137.1606003616
  O         1.7809576160        3.5821146108       12.2005422507
  H         1.5352355168        3.7796165743       11.1727988636
  H         0.9318435125        3.8174240304       12.6327957286
       3
 i =     150, E =     -137.1669790818
  O         1.7785713553        3.5829292746       12.2015489157
  H         1.5288047933        3.7911782022       11.1489011866
  H         0.9568338956        3.8070469779       12.6243431626
       3
 i =     151, E =     -137.1542180343
  O         1.7761878181        3.5837284987       12.2023214851
  H         1.5229451568        3.8022868765       11.1275205692
  H         0.9811594654        3.7974271720       12.6170645638
       3
 i =     152, E =     -137.1211410508
  O         1.7738111469        3.5845109498       12.2028423023
  H         1.5176759280        3.8128905741       11.1087781397
  H         1.0047357653        3.7886131944       12.6111293108
       3
 i =     153, E =     -137.0635229458
  O         1.7714649750        3.5852733699       12.2030928286
  H         1.5130108858        3.8229773561       11.0927294113
  H         1.0271733809        3.7806557553       12.6067797507
       3
 i =     154, E =     -136.9741374346
  O         1.7691985726        3.5860132012       12.2030548809
  H         1.5089625104        3.8325534214       11.0793894004
  H         1.0476785195        3.7735808905       12.6042935212
       3
 i =     155, E =     -136.8486894585
  O         1.7670932324        3.5867313622       12.2027118715
  H         1.5055436113        3.8416335347       11.0687439274
  H         1.0649469595        3.7673546964       12.6039499710
       3
 i =     156, E =     -136.7004928175
  O         1.7652632715        3.5874365551       12.2020493813
  H         1.5027686126        3.8502368425       11.0607555634
  H         1.0771528486        3.7618187789       12.6060185353
       3
 i =     157, E =     -136.5751249585
  O         1.7638399477        3.5881524484       12.2010585941
  H         1.5006522650        3.8583836572       11.0553661510
  H         1.0822013925        3.7565777145       12.6107031464
       3
 i =     158, E =     -136.5515489530
  O         1.7629272418        3.5889224742       12.1997498641
  H         1.4992063784        3.8660945134       11.0524929185
  H         1.0784301829        3.7509231863       12.6179266690
       3
 i =     159, E =     -136.6719668353
  O         1.7625295442        3.5897962502       12.1981675689
  H         1.4984395527        3.8733907839       11.0520291511
  H         1.0657616319        3.7440484162       12.6270974663
       3
 i =     160, E =     -136.8500332110
  O         1.7625144782        3.5907975569       12.1963758295
  H         1.4983513230        3.8802951948       11.0538407612
  H         1.0462981772        3.7355554009       12.6373362117
       3
 i =     161, E =     -136.9824054333
  O         1.7626941242        3.5919160756       12.1944303731
  H         1.4989245128        3.8868295297       11.0577718191
  H         1.0230394506        3.7255875783       12.6479172353
       3
 i =     162, E =     -137.0468122580
  O         1.7629189623        3.5931283851       12.1923737923
  H         1.5001180615        3.8930093674       11.0636430180
  H         0.9983984837        3.7145026202       12.6583444155
       3
 i =     163, E =     -137.0620938389
  O         1.7630982828        3.5944136938       12.1902420064
  H         1.5018591422        3.8988399738       11.0712480931
  H         0.9738854709        3.7026268434       12.6682547064
       3
 i =     164, E =     -137.0483378074
  O         1.7631851047        3.5957577566       12.1880686440
  H         1.5040386532        3.9043127242       11.0803273770
  H         0.9503537929        3.6901985087       12.6773713180
       3
 i =     165, E =     -137.0174666237
  O         1.7631598425        3.5971523709       12.1858876278
  H         1.5065086513        3.9093961184       11.0905432416
  H         0.9282589069        3.6773791148       12.6854854390
       3
 i =     166, E =     -136.9751655887
  O         1.7630197762        3.5985943893       12.1837352985
  H         1.5090881577        3.9140274589       11.1014615502
  H         0.9078251446        3.6642773762       12.6924496332
       3
 i =     167, E =     -136.9245842126
  O         1.7627728241        3.6000849578       12.1816519406
  H         1.5115672710        3.9181060844       11.1125343152
  H         0.8891393440        3.6509708928       12.6981692379
       3
 i =     168, E =     -136.8703983586
  O         1.7624334732        3.6016284188       12.1796817105
  H         1.5137272902        3.9214986530       11.1231058946
  H         0.8721926588        3.6375167599       12.7025973928
       3
 i =     169, E =     -136.8208145305
  O         1.7620194703        3.6032300705       12.1778692797
  H         1.5153753958        3.9240689860       11.1324685259
  H         0.8569028220        3.6239621710       12.7057340778
       3
 i =     170, E =     -136.7858886120
  O         1.7615490290        3.6048928588       12.1762518776
  H         1.5163808773        3.9257232670       11.1399865856
  H         0.8431175272        3.6103503379       12.7076260342
       3
 i =     171, E =     -136.7710502273
  O         1.7610393294        3.6066148990       12.1748487013
  H         1.5166975645        3.9264463363       11.1452613166
  H         0.8306170625        3.5967249617       12.7083693493
       3
 i =     172, E =     -136.7737237432
  O         1.7605066688        3.6083900182       12.1736540313
  H         1.5163558564        3.9262910273       11.1482384611
  H         0.8191205316        3.5831301643       12.7081117154
       3
 i =     173, E =     -136.7874818477
  O         1.7599669056        3.6102106126       12.1726388188
  H         1.5154357103        3.9253381117       11.1491871673
  H         0.8083063790        3.5696094419       12.7070484918
       3
 i =     174, E =     -136.8079979338
  O         1.7594345260        3.6120698772       12.1717582518
  H         1.5140441958        3.9236562945       11.1485938640
  H         0.7978437318        3.5562082210       12.7054066683
       3
 i =     175, E =     -136.8336781377
  O         1.7589205098        3.6139620744       12.1709598310
  H         1.5123043394        3.9212931372       11.1470520487
  H         0.7874359536        3.5429737340       12.7034241687
       3
 i =     176, E =     -136.8637035645
  O         1.7584305701        3.6158818910       12.1701895689
  H         1.5103478541        3.9182793610       11.1451950111
  H         0.7768564640        3.5299610934       12.7013265039
       3
 i =     177, E =     -136.8971954415
  O         1.7579647229        3.6178243317       12.1693966212
  H         1.5083061164        3.9146298903       11.1436384624
  H         0.7659669555        3.5172313196       12.6993049866
       3
 i =     178, E =     -136.9337823330
  O         1.7575175988        3.6197854495       12.1685369941
  H         1.5063007310        3.9103517749       11.1429410905
  H         0.7547263254        3.5048363471       12.6975005608
       3
 i =     179, E =     -136.9733314185
  O         1.7570785220        3.6217631332       12.1675767066
  H         1.5044364309        3.9054467593       11.1435700689
  H         0.7431941252        3.4928015184       12.6959854345
       3
 i =     180, E =     -137.0141121109
  O         1.7566314085        3.6237570501       12.1664944084
  H         1.5027963927        3.8999171653       11.1458744141
  H         0.7315365575        3.4811231581       12.6947475365
       3
 i =     181, E =     -137.0510957279
  O         1.7561555408        3.6257674437       12.1652832201
  H         1.5014376115        3.8937795875       11.1500537544
  H         0.7200205235        3.4697771338       12.6936900554
       3
 i =     182, E =     -137.0754079303
  O         1.7556281377        3.6277932233       12.1639520125
  H         1.5003814881        3.8870749431       11.1561243050
  H         0.7089838927        3.4587375641       12.6926489181
       3
 i =     183, E =     -137.0745703193
  O         1.7550287202        3.6298301216       12.1625272077
  H         1.4995915902        3.8798853563       11.1638545789
  H         0.6987891414        3.4479920985       12.6914253660
       3
 i =     184, E =     -137.0349390548
  O         1.7543447923        3.6318696161       12.1610563833
  H         1.4989275356        3.8723433574       11.1726746022
  H         0.6897790063        3.4375473311       12.6898219827
       3
 i =     185, E =     -136.9499500130
  O         1.7535785702        3.6338993437       12.1596130973
  H         1.4980654957        3.8646280501       11.1815761826
  H         0.6822473251        3.4274296953       12.6876686271
       3
 i =     186, E =     -136.8376185582
  O         1.7527535805        3.6359062073       12.1582965619
  H         1.4964021937        3.8569193593       11.1891078569
  H         0.6764293779        3.4176760614       12.6848331973
       3
 i =     187, E =     -136.7505619935
  O         1.7519147632        3.6378829724       12.1572117296
  H         1.4930494856        3.8493014516       11.1936921982
  H         0.6725043527        3.4083306990       12.6812266414
       3
 i =     188, E =     -136.7396925969
  O         1.7511103332        3.6398347496       12.1564241001
  H         1.4871142952        3.8416548780       11.1943478677
  H         0.6706023847        3.3994390129       12.6767947496
       3
 i =     189, E =     -136.7999665136
  O         1.7503592229        3.6417763405       12.1559245710
  H         1.4782092827        3.8337041734       11.1912543890
  H         0.6708189157        3.3910435227       12.6715093684
       3
 i =     190, E =     -136.8840723642
  O         1.7496360087        3.6437206029       12.1556457084
  H         1.4666794821        3.8252043923       11.1855036219
  H         0.6732181372        3.3831860409       12.6653533079
       3
 i =     191, E =     -136.9535470125
  O         1.7488878664        3.6456711188       12.1555063765
  H         1.4533260518        3.8160566630       11.1784019068
  H         0.6778443900        3.3759049205       12.6583099095
       3
 i =     192, E =     -136.9974194636
  O         1.7480602071        3.6476238464       12.1554405362
  H         1.4389927449        3.8062888652       11.1710148792
  H         0.6847243698        3.3692350768       12.6503593104
       3
 i =     193, E =     -137.0208580883
  O         1.7471105925        3.6495716812       12.1554028126
  H         1.4243482859        3.7959814546       11.1640810281
  H         0.6938671829        3.3632035304       12.6414784367
       3
 i =     194, E =     -137.0321951393
  O         1.7460111680        3.6515075966       12.1553637578
  H         1.4098467391        3.7852236690       11.1580801254
  H         0.7052602144        3.3578268853       12.6316451939
       3
 i =     195, E =     -137.0373841860
  O         1.7447467287        3.6534261885       12.1553039121
  H         1.3957753343        3.7740944619       11.1533234172
  H         0.7188577916        3.3531078749       12.6208502099
       3
 i =     196, E =     -137.0385746842
  O         1.7433128458        3.6553245490       12.1552090143
  H         1.3823063788        3.7626565651       11.1500157884
  H         0.7345568325        3.3490306028       12.6091088523
       3
 i =     197, E =     -137.0341904434
  O         1.7417151254        3.6572024590       12.1550659542
  H         1.3695390176        3.7509600331       11.1482973639
  H         0.7521652068        3.3455555457       12.5964822974
       3
 i =     198, E =     -137.0202775479
  O         1.7399699212        3.6590614504       12.1548596318
  H         1.3575316849        3.7390429745       11.1482623964
  H         0.7713483760        3.3426214499       12.5831041515
       3
 i =     199, E =     -136.9929644838
  O         1.7381065307        3.6609030519       12.1545708776
  H         1.3463226595        3.7269349521       11.1499737352
  H         0.7915813137        3.3401624249       12.5692093478
       3
 i =     200, E =     -136.9535028281
  O         1.7361683665        3.6627255474       12.1541759794
  H         1.3359392904        3.7146636428       11.1534690807
  H         0.8121150858        3.3381517465       12.5551500568
       3
 i =     201, E =     -136.9136187929
  O         1.7342105841        3.6645202389       12.1536496365
  H         1.3264104514        3.7022600498       11.1587515420
  H         0.8320339940        3.3366702302       12.5413801197
       3
 i =     202, E =     -136.8946849890
  O         1.7322893199        3.6662694339       12.1529681211
  H         1.3177694997        3.6897633626       11.1657816183
  H         0.8504450411        3.3359735397       12.5283662366
       3
 i =     203, E =     -136.9147718247
  O         1.7304392204        3.6679457220       12.1521180371
  H         1.3100545365        3.6772269190       11.1744609793
  H         0.8667893956        3.3364635092       12.5164245544
       3
 i =     204, E =     -136.9697898282
  O         1.7286576270        3.6695220752       12.1511074810
  H         1.3033020012        3.6647267168       11.1846111247
  H         0.8810802019        3.3384985677       12.5055981263
       3
 i =     205, E =     -137.0330166228
  O         1.7269091472        3.6709839773       12.1499651067
  H         1.2975351533        3.6523733734       11.1959535004
  H         0.8938578843        3.3421960142       12.4957080619
       3
 i =     206, E =     -137.0767947261
  O         1.7251469037        3.6723296240       12.1487300524
  H         1.2927454913        3.6403247998       11.2080808870
  H         0.9058723847        3.3474220124       12.4865361493
       3
 i =     207, E =     -137.0878359634
  O         1.7233331977        3.6735605592       12.1474438342
  H         1.2888728156        3.6287986534       11.2204442675
  H         0.9177762063        3.3539296543       12.4779707860
       3
 i =     208, E =     -137.0662709970
  O         1.7214490746        3.6746732987       12.1461481521
  H         1.2857825593        3.6180840537       11.2323396575
  H         0.9299992033        3.3614784115       12.4700484374
       3
 i =     209, E =     -137.0201317198
  O         1.7194942828        3.6756562188       12.1448852343
  H         1.2832636814        3.6085429737       11.2429332609
  H         0.9427509377        3.3698850112       12.4629338705
       3
 i =     210, E =     -136.9638993041
  O         1.7174820550        3.6764904866       12.1436975956
  H         1.2810562110        3.6005930147       11.2513071806
  H         0.9560825085        3.3790227501       12.4568752422
       3
 i =     211, E =     -136.9205027086
  O         1.7154314794        3.6771542919       12.1426250476
  H         1.2789077024        3.5946607482       11.2565625363
  H         0.9699453166        3.3888067241       12.4521406573
       3
 i =     212, E =     -136.9153609955
  O         1.7133596834        3.6776310491       12.1416954755
  H         1.2766519363        3.5910798505       11.2580331938
  H         0.9842468144        3.3991647744       12.4489538938
       3
 i =     213, E =     -136.9567191501
  O         1.7112765298        3.6779191698       12.1409109153
  H         1.2742664216        3.5899709838       11.2555548978
  H         0.9988697682        3.4100039518       12.4474418495
       3
 i =     214, E =     -137.0267135159
  O         1.7091844723        3.6780366019       12.1402421021
  H         1.2718763848        3.5912055695       11.2495679991
  H         1.0136702451        3.4211762580       12.4476208572
       3
 i =     215, E =     -137.0972520388
  O         1.7070833054        3.6780177673       12.1396389575
  H         1.2696934987        3.5944759170       11.2409287594
  H         1.0284520068        3.4324528976       12.4494254778
       3
 i =     216, E =     -137.1476715607
  O         1.7049765823        3.6779074986       12.1390463111
  H         1.2679585592        3.5993966342       11.2306144426
  H         1.0429248844        3.4435112350       12.4527534405
       3
 i =     217, E =     -137.1696962010
  O         1.7028769147        3.6777555390       12.1384140852
  H         1.2668901851        3.6055861601       11.2195267617
  H         1.0566716781        3.4539396001       12.4575036461
       3
 i =     218, E =     -137.1669514859
  O         1.7008081313        3.6776121999       12.1377013149
  H         1.2666547103        3.6127143410       11.2084046804
  H         1.0691393964        3.4632591496       12.4635949957
       3
 i =     219, E =     -137.1531100108
  O         1.6988020889        3.6775247118       12.1368769095
  H         1.2673542112        3.6205152564       11.1978112067
  H         1.0797016559        3.4709715318       12.4709664527
       3
 i =     220, E =     -137.1458777278
  O         1.6968890347        3.6775334017       12.1359192857
  H         1.2690285350        3.6287803872       11.1881459207
  H         1.0878100147        3.4766339699       12.4795653043
       3
 i =     221, E =     -137.1547940268
  O         1.6950850684        3.6776679364       12.1348161279
  H         1.2716574570        3.6373390131       11.1796667525
  H         1.0932016721        3.4799421360       12.4893279877
       3
 i =     222, E =     -137.1742257586
  O         1.6933858900        3.6779460630       12.1335645915
  H         1.2751683466        3.6460348981       11.1725031584
  H         1.0959977384        3.4807730674       12.5001595115
       3
 i =     223, E =     -137.1911861997
  O         1.6917726699        3.6783763409       12.1321710371
  H         1.2794387965        3.6547110407       11.1666722754
  H         1.0966051500        3.4791505026       12.5119262125
       3
 i =     224, E =     -137.1970316064
  O         1.6902242460        3.6789624314       12.1306492543
  H         1.2843080869        3.6632018908       11.1620979494
  H         1.0955154716        3.4751876820       12.5244699253
       3
 i =     225, E =     -137.1911717357
  O         1.6887261196        3.6797055804       12.1290173650
  H         1.2895957865        3.6713397750       11.1586351186
  H         1.0931481610        3.4690433368       12.5376338819
       3
 i =     226, E =     -137.1779234132
  O         1.6872727589        3.6806042290       12.1272944843
  H         1.2951226212        3.6789700990       11.1560998317
  H         1.0897801580        3.4609069719       12.5512880581
       3
 i =     227, E =     -137.1618320111
  O         1.6858646832        3.6816523982       12.1254981634
  H         1.3007429266        3.6859683543       11.1543043931
  H         1.0855643873        3.4510023560       12.5653405535
       3
 i =     228, E =     -137.1449797309
  O         1.6845031115        3.6828392256       12.1236441763
  H         1.3063673162        3.6922485313       11.1530668938
  H         1.0805826216        3.4395869049       12.5797271766
       3
 i =     229, E =     -137.1269337787
  O         1.6831841839        3.6841500859       12.1217496812
  H         1.3119805988        3.6977550635       11.1521849649
  H         1.0749163646        3.4269408652       12.5943848743
       3
 i =     230, E =     -137.1070594797
  O         1.6818944442        3.6855682205       12.1198379358
  H         1.3176464862        3.7024548754       11.1513974084
  H         1.0687153343        3.4133535450       12.6092136156
       3
 i =     231, E =     -137.0886599942
  O         1.6806095593        3.6870755803       12.1179400743
  H         1.3235072169        3.7063322517       11.1503764757
  H         1.0622170512        3.3991078215       12.6240516030
       3
 i =     232, E =     -137.0800487636
  O         1.6792976544        3.6886527397       12.1160897756
  H         1.3297596020        3.7093995561       11.1488040606
  H         1.0557166339        3.3844739472       12.6386800094
       3
 i =     233, E =     -137.0892220041
  O         1.6779268312        3.6902806177       12.1143111299
  H         1.3365831930        3.7117022341       11.1465066528
  H         1.0495110376        3.3697034926       12.6528526966
       3
 i =     234, E =     -137.1150702091
  O         1.6764765693        3.6919458468       12.1126108246
  H         1.3440645413        3.7133003807       11.1435558596
  H         1.0438540974        3.3550229376       12.6663337715
       3
 i =     235, E =     -137.1474694179
  O         1.6749381233        3.6936327401       12.1109836806
  H         1.3521813316        3.7142529890       11.1402494220
  H         1.0389249078        3.3406290585       12.6789295757
       3
 i =     236, E =     -137.1748415591
  O         1.6733112480        3.6953284439       12.1094142945
  H         1.3608429683        3.7146082423       11.1369959486
  H         1.0348185129        3.3266874615       12.6905080909
       3
 i =     237, E =     -137.1898064273
  O         1.6716025990        3.6970221198       12.1078835674
  H         1.3699348727        3.7144119544       11.1341927137
  H         1.0315447753        3.3133306714       12.7010043983
       3
 i =     238, E =     -137.1907430038
  O         1.6698235125        3.6987051865       12.1063737333
  H         1.3793383219        3.7137119539       11.1321426855
  H         1.0290429911        3.3006483989       12.7104169747
       3
 i =     239, E =     -137.1807172375
  O         1.6679883330        3.7003719455       12.1048714634
  H         1.3889269997        3.7125585341       11.1310246542
  H         1.0272006647        3.2886800007       12.7187928094
       3
 i =     240, E =     -137.1660759548
  O         1.6661121184        3.7020194051       12.1033698276
  H         1.3985678476        3.7109966656       11.1308913933
  H         1.0258978571        3.2774121484       12.7262032709
       3
 i =     241, E =     -137.1540692973
  O         1.6642081269        3.7036475328       12.1018693115
  H         1.4081377344        3.7090586534       11.1316980125
  H         1.0250458408        3.2667879390       12.7327100423
       3
 i =     242, E =     -137.1510081709
  O         1.6622841661        3.7052619189       12.1003761198
  H         1.4175527690        3.7067648867       11.1333536509
  H         1.0246250002        3.2567297047       12.7383462019
       3
 i =     243, E =     -137.1580670358
  O         1.6603316807        3.7068792961       12.0988921386
  H         1.4267998598        3.7041281393       11.1357813978
  H         1.0246860478        3.2471643080       12.7431082313
       3
 i =     244, E =     -137.1726656872
  O         1.6583489574        3.7084885142       12.0974239580
  H         1.4359399070        3.7011629978       11.1389698953
  H         1.0253239477        3.2380366851       12.7469685543
       3
 i =     245, E =     -137.1896722934
  O         1.6563185006        3.7100941584       12.0959722527
  H         1.4450752228        3.6979084146       11.1429725728
  H         1.0266459273        3.2293044638       12.7498962576
       3
 i =     246, E =     -137.2036700870
  O         1.6542269035        3.7116944406       12.0945311100
  H         1.4543134917        3.6944319337       11.1478727004
  H         1.0287396085        3.2209263443       12.7518728358
       3
 i =     247, E =     -137.2113632381
  O         1.6520666497        3.7132859630       12.0930954161
  H         1.4637300931        3.6908213791       11.1537281053
  H         1.0316568921        3.2128539431       12.7529030474
       3
 i =     248, E =     -137.2111919343
  O         1.6498366389        3.7148653111       12.0916642621
  H         1.4733442181        3.6871767198       11.1605205363
  H         1.0354112149        3.2050268948       12.7530092973
       3
 i =     249, E =     -137.2023162814
  O         1.6475425192        3.7164292847       12.0902442609
  H         1.4831071864        3.6835968733       11.1681146951
  H         1.0399779583        3.1973901482       12.7522163068
       3
 i =     250, E =     -137.1833578613
  O         1.6451970812        3.7179747801       12.0888524862
  H         1.4928843546        3.6801634333       11.1762273613
  H         1.0453084166        3.1899034908       12.7505314224
       3
 i =     251, E =     -137.1526108260
  O         1.6428212289        3.7194993507       12.0875180306
  H         1.5024316276        3.6769121200       11.1844198882
  H         1.0513426152        3.1825681512       12.7479286649
       3
 i =     252, E =     -137.1094388561
  O         1.6404455687        3.7210033703       12.0862807972
  H         1.5113537912        3.6737929779       11.1921125670
  H         1.0580183525        3.1754239768       12.7443488217
       3
 i =     253, E =     -137.0578854928
  O         1.6381115973        3.7224936264       12.0851865844
  H         1.5190670087        3.6706253417       11.1986492536
  H         1.0652910746        3.1685486457       12.7397155543
       3
 i =     254, E =     -137.0105677688
  O         1.6358698328        3.7239855935       12.0842783755
  H         1.5248182069        3.6670699563       11.2034091572
  H         1.0731405461        3.1620398029       12.7339600648
       3
 i =     255, E =     -136.9879172822
  O         1.6337706754        3.7255002306       12.0835848488
  H         1.5278131354        3.6626819472       11.2059617761
  H         1.0815813917        3.1560107392       12.7270443158
       3
 i =     256, E =     -137.0059806637
  O         1.6318481039        3.7270547629       12.0831099891
  H         1.5274814188        3.6570591135       11.2062177482
  H         1.0906542348        3.1505855827       12.7189768768
       3
 i =     257, E =     -137.0610411284
  O         1.6301058862        3.7286522161       12.0828298289
  H         1.5237146576        3.6500148260       11.2044795943
  H         1.1004050574        3.1458967661       12.7098170704
       3
 i =     258, E =     -137.1313360524
  O         1.6285182341        3.7302778573       12.0826996129
  H         1.5168886756        3.6416470298       11.2013412501
  H         1.1108600715        3.1420745289       12.6996664276
       3
 i =     259, E =     -137.1949663289
  O         1.6270440522        3.7319050715       12.0826666362
  H         1.5076566106        3.6322576113       11.1974963472
  H         1.1220085955        3.1392321988       12.6886552156
       3
 i =     260, E =     -137.2415161984
  O         1.6256424784        3.7335047492       12.0826810644
  H         1.4967015892        3.6222152924       11.1935781272
  H         1.1337970149        3.1374602654       12.6769290838
       3
 i =     261, E =     -137.2712456570
  O         1.6242814898        3.7350518344       12.0827015057
  H         1.4846007647        3.6118564649       11.1900868823
  H         1.1461410363        3.1368154030       12.6646365839
       3
 i =     262, E =     -137.2892233674
  O         1.6229396660        3.7365276275       12.0826962757
  H         1.4717885374        3.6014466792       11.1873761364
  H         1.1589363974        3.1373284516       12.6519221784
       3
 i =     263, E =     -137.3003006899
  O         1.6216043836        3.7379197236       12.0826424277
  H         1.4585729832        3.5911784826       11.1856659525
  H         1.1720702380        3.1390059778       12.6389253914
       3
 i =     264, E =     -137.3070194421
  O         1.6202691434        3.7392215596       12.0825240940
  H         1.4451702341        3.5811806484       11.1850645051
  H         1.1854309928        3.1418215894       12.6257838972
       3
 i =     265, E =     -137.3083800674
  O         1.6189313530        3.7404325755       12.0823309174
  H         1.4317376696        3.5715312531       11.1855780850
  H         1.1989046445        3.1457053662       12.6126453861
       3
 i =     266, E =     -137.2997894751
  O         1.6175909545        3.7415592460       12.0820569567
  H         1.4184002152        3.5622607237       11.1871115694
  H         1.2123692535        3.1505256592       12.5996828335
       3
 i =     267, E =     -137.2733925933
  O         1.6162498110        3.7426167971       12.0817005393
  H         1.4052694186        3.5533419698       11.1894482058
  H         1.2256777857        3.1560655748       12.5871185244
       3
 i =     268, E =     -137.2212763229
  O         1.6149118766        3.7436309935       12.0812659413
  H         1.3924501480        3.5446761179       11.1922175805
  H         1.2386336763        3.1620059687       12.5752485293
       3
 i =     269, E =     -137.1419489508
  O         1.6135842752        3.7446392549       12.0807665507
  H         1.3800492593        3.5360728162       11.1948395489
  H         1.2509829820        3.1679341688       12.5644557508
       3
 i =     270, E =     -137.0511140827
  O         1.6122774249        3.7456886145       12.0802276473
  H         1.3681777031        3.5272381430       11.1964991180
  H         1.2624272539        3.1733978483       12.5551834856
       3
 i =     271, E =     -136.9853428856
  O         1.6110005159        3.7468248568       12.0796872956
  H         1.3569667398        3.5178299100       11.1962208298
  H         1.2726890523        3.1780188469       12.5478292496
       3
 i =     272, E =     -136.9794485128
  O         1.6097533490        3.7480741013       12.0791897696
  H         1.3465822223        3.5076157072       11.1931291874
  H         1.2816131376        3.1816227655       12.5425842305
       3
 i =     273, E =     -137.0311504008
  O         1.6085227999        3.7494298715       12.0787692980
  H         1.3372277298        3.4966352268       11.1868013922
  H         1.2892157195        3.1842794445       12.5393398347
       3
 i =     274, E =     -137.1040488597
  O         1.6072897228        3.7508604124       12.0784370827
  H         1.3290911518        3.4851817915       11.1773985530
  H         1.2956222706        3.1862026584       12.5377635881
       3
 i =     275, E =     -137.1647583945
  O         1.6060405420        3.7523299508       12.0781817707
  H         1.3222789415        3.4736179043       11.1654849482
  H         1.3009543888        3.1876004330       12.5374774365
       3
 i =     276, E =     -137.2005110126
  O         1.6047737934        3.7538144087       12.0779757379
  H         1.3167940932        3.4622333653       11.1517829847
  H         1.3052433842        3.1885635568       12.5381965689
       3
 i =     277, E =     -137.2119559684
  O         1.6034989262        3.7553050806       12.0777799760
  H         1.3125584273        3.4512291132       11.1370428800
  H         1.3084243976        3.1890286696       12.5397862261
       3
 i =     278, E =     -137.2028952579
  O         1.6022303716        3.7568057548       12.0775484550
  H         1.3094560758        3.4407445007       11.1219840900
  H         1.3103924495        3.1887931398       12.5422545831
       3
 i =     279, E =     -137.1750238142
  O         1.6009812359        3.7583291799       12.0772329026
  H         1.3073687389        3.4308865931       11.1072473716
  H         1.3110670826        3.1875402505       12.5457246185
       3
 i =     280, E =     -137.1289710195
  O         1.5997607690        3.7598956577       12.0767864943
  H         1.3061923627        3.4217423258       11.0933640437
  H         1.3104138412        3.1848485826       12.5504053913
       3
 i =     281, E =     -137.0750976283
  O         1.5985773980        3.7615319219       12.0761661390
  H         1.3058444977        3.4133808057       11.0807472819
  H         1.3083949382        3.1802144319       12.5565747212
       3
 i =     282, E =     -137.0409837479
  O         1.5974425904        3.7632622484       12.0753373017
  H         1.3062577485        3.4058515098       11.0697015164
  H         1.3049044867        3.1732008755       12.5645002032
       3
 i =     283, E =     -137.0482851875
  O         1.5963659963        3.7650880510       12.0742843462
  H         1.3073791465        3.3991807437       11.0604344867
  H         1.2998324576        3.1637602530       12.5742488729
       3
 i =     284, E =     -137.0836370668
  O         1.5953432637        3.7669757020       12.0730182744
  H         1.3091619143        3.3933804147       11.0530723719
  H         1.2932735685        3.1524193080       12.5855292016
       3
 i =     285, E =     -137.1168215898
  O         1.5943528790        3.7688720289       12.0715698997
  H         1.3115618301        3.3884461763       11.0476792430
  H         1.2855951246        3.1400248491       12.5977863101
       3
 i =     286, E =     -137.1320014494
  O         1.5933662479        3.7707283835       12.0699749636
  H         1.3145331878        3.3843603310       11.0442677645
  H         1.2772830597        3.1273617044       12.6104337508
       3
 i =     287, E =     -137.1298637580
  O         1.5923580024        3.7725112517       12.0682650834
  H         1.3180279788        3.3810904064       11.0428092214
  H         1.2687789515        3.1149844267       12.6229939199
       3
 i =     288, E =     -137.1169935810
  O         1.5913097175        3.7742012969       12.0664660495
  H         1.3219936169        3.3785929122       11.0432420328
  H         1.2604144885        3.1032321254       12.6351218701
       3
 i =     289, E =     -137.0992784308
  O         1.5902091623        3.7757890909       12.0645988255
  H         1.3263724718        3.3768113488       11.0454750864
  H         1.2524194260        3.0922880347       12.6465804799
       3
 i =     290, E =     -137.0804054484
  O         1.5890482928        3.7772721006       12.0626792731
  H         1.3310990010        3.3756771614       11.0493868087
  H         1.2449524192        3.0822334331       12.6572136296
       3
 i =     291, E =     -137.0617678517
  O         1.5878239896        3.7786565957       12.0607176061
  H         1.3360983973        3.3751067749       11.0548224157
  H         1.2381281953        3.0730797800       12.6669303860
       3
 i =     292, E =     -137.0426240304
  O         1.5865388338        3.7799556926       12.0587260499
  H         1.3412834313        3.3749979158       11.0615872092
  H         1.2320414539        3.0647802157       12.6756970530
       3
 i =     293, E =     -137.0214558097
  O         1.5851962366        3.7811847209       12.0567195929
  H         1.3465520700        3.3752294946       11.0694413016
  H         1.2267803839        3.0572377408       12.6835339675
       3
 i =     294, E =     -136.9970213551
  O         1.5837996953        3.7823624409       12.0547126386
  H         1.3517837797        3.3756581261       11.0780989667
  H         1.2224296359        3.0503036671       12.6905194002
       3
 i =     295, E =     -136.9690097274
  O         1.5823539733        3.7835119309       12.0527173930
  H         1.3568434776        3.3761194086       11.0872385998
  H         1.2190611984        3.0437768254       12.6967959570
       3
 i =     296, E =     -136.9387021334
  O         1.5808663868        3.7846600773       12.0507425353
  H         1.3615870157        3.3764307479       11.0965206770
  H         1.2167136445        3.0374182545       12.7025716038
       3
 i =     297, E =     -136.9084177532
  O         1.5793479706        3.7858358646       12.0487927357
  H         1.3658709885        3.3763895043       11.1056150911
  H         1.2153632194        3.0309739862       12.7081052779
       3
 i =     298, E =     -136.8811305533
  O         1.5778137039        3.7870678168       12.0468707305
  H         1.3695644728        3.3757725974       11.1142159946
  H         1.2149018621        3.0242251162       12.7136619629
       3
 i =     299, E =     -136.8620045062
  O         1.5762803244        3.7883806823       12.0449826389
  H         1.3725772129        3.3743384739       11.1220274398
  H         1.2151433259        3.0170326342       12.7194444785
       3
 i =     300, E =     -136.8601371360
  O         1.5747610945        3.7897901419       12.0431434087
  H         1.3749119212        3.3718630512       11.1287534950
  H         1.2158599256        3.0093726756       12.7255278857
