       3
 i =       0, E =      -17.1915460607
  O         0.0000000000        0.0000000000        0.1183960000
  H         0.0000000000        0.7568140000       -0.4735840000
  H         0.0000000000       -0.7568140000       -0.4735840000
       3
 i =       1, E =      -17.1916702320
  O        -0.0003637057       -0.0007717384        0.1177045447
  H         0.0006323743        0.7597720686       -0.4750906213
  H        -0.0031410082       -0.7599760662       -0.4723728744
       3
 i =       2, E =      -17.1919127600
  O        -0.0007264698       -0.0015096440        0.1172715524
  H         0.0012716615        0.7644052698       -0.4779991572
  H        -0.0062885614       -0.7654092886       -0.4730104287
       3
 i =       3, E =      -17.1921272887
  O        -0.0010884287       -0.0021849460        0.1170820365
  H         0.0019222198        0.7703004141       -0.4819982091
  H        -0.0094470006       -0.7732096784       -0.4755671346
       3
 i =       4, E =      -17.1921299434
  O        -0.0014503208       -0.0027799011        0.1170967120
  H         0.0025843933        0.7768743517       -0.4866580875
  H        -0.0126152222       -0.7831152768       -0.4798576967
       3
 i =       5, E =      -17.1917819260
  O        -0.0018131221       -0.0032907581        0.1172580330
  H         0.0032541475        0.7834655571       -0.4914944393
  H        -0.0157845963       -0.7945501831       -0.4854713697
       3
 i =       6, E =      -17.1910540252
  O        -0.0021779118       -0.0037272243        0.1174987498
  H         0.0039236897        0.7894234719       -0.4960293202
  H        -0.0189387048       -0.8067258124       -0.4918429453
       3
 i =       7, E =      -17.1900407569
  O        -0.0025458433       -0.0041093989        0.1177507284
  H         0.0045827649        0.7941807662       -0.4998403103
  H        -0.0220547558       -0.8187650662       -0.4983405352
       3
 i =       8, E =      -17.1889256870
  O        -0.0029181240       -0.0044637877        0.1179523972
  H         0.0052202886        0.7973033109       -0.5025950734
  H        -0.0251060051       -0.8298172164       -0.5043468889
       3
 i =       9, E =      -17.1879222373
  O        -0.0032959872       -0.0048196939        0.1180540953
  H         0.0058260573        0.7985196088       -0.5040730101
  H        -0.0280644421       -0.8391462953       -0.5093207934
       3
 i =      10, E =      -17.1872153701
  O        -0.0036806649       -0.0052065472        0.1180213581
  H         0.0063923801        0.7977342892       -0.5041769646
  H        -0.0309032269       -0.8461897664       -0.5128361106
       3
 i =      11, E =      -17.1869201215
  O        -0.0040733721       -0.0056521065        0.1178365605
  H         0.0069155414        0.7950298579       -0.5029372943
  H        -0.0335986677       -0.8505917570       -0.5146028073
       3
 i =      12, E =      -17.1870629148
  O        -0.0044753040       -0.0061811514        0.1174993632
  H         0.0073970170        0.7906588359       -0.5005091106
  H        -0.0361317387       -0.8522180461       -0.5144762361
       3
 i =      13, E =      -17.1875848564
  O        -0.0048876402       -0.0068142076        0.1170262114
  H         0.0078443082        0.7850259019       -0.4971617181
  H        -0.0384892382       -0.8511595943       -0.5124596319
       3
 i =      14, E =      -17.1883629889
  O        -0.0053115469       -0.0075659645        0.1164488690
  H         0.0082711785        0.7786576437       -0.4932578386
  H        -0.0406646805       -0.8477279963       -0.5087020365
       3
 i =      15, E =      -17.1892440093
  O        -0.0057481673       -0.0084432943        0.1158117490
  H         0.0086969987        0.7721569472       -0.4892198956
  H        -0.0426589377       -0.8424414933       -0.5034907070
       3
 i =      16, E =      -17.1900829144
  O        -0.0061985814       -0.0094431474        0.1151677326
  H         0.0091449362        0.7661409878       -0.4854823342
  H        -0.0444805389       -0.8359957786       -0.4972342046
       3
 i =      17, E =      -17.1907764006
  O        -0.0066637163       -0.0105510392        0.1145723403
  H         0.0096389026        0.7611666637       -0.4824331600
  H        -0.0461454187       -0.8292116196       -0.4904307129
       3
 i =      18, E =      -17.1912804211
  O        -0.0071441971       -0.0117411589        0.1140765735
  H         0.0101995647        0.7576540930       -0.4803536838
  H        -0.0476758588       -0.8229535160       -0.4836171147
       3
 i =      19, E =      -17.1916057018
  O        -0.0076401654       -0.0129790213        0.1137193882
  H         0.0108401751        0.7558243319       -0.4793701733
  H        -0.0490984442       -0.8180216570       -0.4772995430
       3
 i =      20, E =      -17.1917939068
  O        -0.0081511411       -0.0142268017        0.1135213249
  H         0.0115632744        0.7556676351       -0.4794310790
  H        -0.0504411100       -0.8150324275       -0.4718753029
       3
 i =      21, E =      -17.1918870025
  O        -0.0086760073       -0.0154502409        0.1134809515
  H         0.0123592097        0.7569513607       -0.4803171049
  H        -0.0517297350       -0.8143152066       -0.4675652280
       3
 i =      22, E =      -17.1919071281
  O        -0.0092131455       -0.0166250040        0.1135752417
  H         0.0132068876        0.7592648098       -0.4816811654
  H        -0.0529850748       -0.8158566452       -0.4643779186
       3
 i =      23, E =      -17.1918580921
  O        -0.0097606703       -0.0177404497        0.1137639025
  H         0.0140765007        0.7620880097       -0.4831065941
  H        -0.0542208878       -0.8193112547       -0.4621184489
       3
 i =      24, E =      -17.1917439242
  O        -0.0103166739       -0.0187999504        0.1139964736
  H         0.0149334706        0.7648675225       -0.4841690228
  H        -0.0554437925       -0.8240732087       -0.4604377614
       3
 i =      25, E =      -17.1915873936
  O        -0.0108794061       -0.0198183728        0.1142203567
  H         0.0157427396        0.7670851558       -0.4844903369
  H        -0.0566548450       -0.8293841157       -0.4589051461
       3
 i =      26, E =      -17.1914329669
  O        -0.0114473674       -0.0208181463        0.1143880818
  H         0.0164727481        0.7683117503       -0.4837789191
  H        -0.0578523464       -0.8344480493       -0.4570826655
       3
 i =      27, E =      -17.1913310040
  O        -0.0120193238       -0.0218252751        0.1144628181
  H         0.0170987492        0.7682442483       -0.4818556187
  H        -0.0590352199       -0.8385341368       -0.4545863489
       3
 i =      28, E =      -17.1913116741
  O        -0.0125942713       -0.0228660702        0.1144218946
  H         0.0176053676        0.7667278633       -0.4786677274
  H        -0.0602064151       -0.8410555610       -0.4511283068
       3
 i =      29, E =      -17.1913614910
  O        -0.0131713666       -0.0239647560        0.1142585987
  H         0.0179884251        0.7637661007       -0.4742936351
  H        -0.0613760523       -0.8416206189       -0.4465412184
       3
 i =      30, E =      -17.1914132446
  O        -0.0137498296       -0.0251416966        0.1139826341
  H         0.0182560231        0.7595203267       -0.4689396032
  H        -0.0625642336       -0.8400595853       -0.4407898616
       3
 i =      31, E =      -17.1913554229
  O        -0.0143288087       -0.0264118610        0.1136195260
  H         0.0184287533        0.7542986187       -0.4629282980
  H        -0.0638035159       -0.8364355240       -0.4339741045
       3
 i =      32, E =      -17.1910624591
  O        -0.0149071957       -0.0277832119        0.1132090125
  H         0.0185387493        0.7485317172       -0.4566771765
  H        -0.0651409400       -0.8310439069       -0.4263254616
       3
 i =      33, E =      -17.1904414894
  O        -0.0154833909       -0.0292549606        0.1128022631
  H         0.0186272074        0.7427332845       -0.4506644437
  H        -0.0666392773       -0.8243996617       -0.4181965301
       3
 i =      34, E =      -17.1894835908
  O        -0.0160550415       -0.0308159914        0.1124576783
  H         0.0187400897        0.7374434060       -0.4453818184
  H        -0.0683768189       -0.8172053037       -0.4100404128
       3
 i =      35, E =      -17.1882993066
  O        -0.0166188232       -0.0324441555        0.1122351846
  H         0.0189220832        0.7331587563       -0.4412770467
  H        -0.0704447320       -0.8102921083       -0.4023763765
       3
 i =      36, E =      -17.1871149972
  O        -0.0171703723       -0.0341073777        0.1121893211
  H         0.0192095011        0.7302590815       -0.4386942042
  H        -0.0729409763       -0.8045291336       -0.3957391787
       3
 i =      37, E =      -17.1862152508
  O        -0.0177044829       -0.0357672952        0.1123620022
  H         0.0196234854        0.7289448722       -0.4378239986
  H        -0.0759603086       -0.8007036761       -0.3906137619
       3
 i =      38, E =      -17.1858418039
  O        -0.0182156239       -0.0373852894        0.1127763633
  H         0.0201651927        0.7292019554       -0.4386766926
  H        -0.0795812170       -0.7993909710       -0.3873646134
       3
 i =      39, E =      -17.1860925149
  O        -0.0186986953       -0.0389295322        0.1134332558
  H         0.0208143371        0.7308030603       -0.4410852392
  H        -0.0838523591       -0.8008447465       -0.3861767582
       3
 i =      40, E =      -17.1868784107
  O        -0.0191498155       -0.0403808294        0.1143114695
  H         0.0215315151        0.7333458191       -0.4447374250
  H        -0.0887822664       -0.8049430599       -0.3870269012
       3
 i =      41, E =      -17.1879682214
  O        -0.0195668882       -0.0417353401        0.1153717145
  H         0.0222636298        0.7363163359       -0.4492276346
  H        -0.0943356397       -0.8112089923       -0.3896948303
       3
 i =      42, E =      -17.1890931245
  O        -0.0199497950       -0.0430036273        0.1165632503
  H         0.0229510107        0.7391623630       -0.4541152461
  H        -0.1004373963       -0.8188992701       -0.3938105325
       3
 i =      43, E =      -17.1900487952
  O        -0.0203002225       -0.0442069846        0.1178314309
  H         0.0235347244        0.7413615401       -0.4589783312
  H        -0.1069830018       -0.8271315275       -0.3989206814
       3
 i =      44, E =      -17.1907456572
  O        -0.0206212582       -0.0453727009        0.1191245658
  H         0.0239630040        0.7424757408       -0.4634561065
  H        -0.1138520159       -0.8350147044       -0.4045556359
       3
 i =      45, E =      -17.1911995797
  O        -0.0209169165       -0.0465296749        0.1203991780
  H         0.0241962697        0.7421885589       -0.4672783449
  H        -0.1209217557       -0.8417565668       -0.4102838956
       3
 i =      46, E =      -17.1914866514
  O        -0.0211917065       -0.0477050655        0.1216234580
  H         0.0242106855        0.7403271357       -0.4702830243
  H        -0.1280789780       -0.8467384236       -0.4157495352
       3
 i =      47, E =      -17.1916920607
  O        -0.0214502866       -0.0489220062        0.1227791617
  H         0.0240004022        0.7368711311       -0.4724244509
  H        -0.1352287019       -0.8495598149       -0.4206945051
       3
 i =      48, E =      -17.1918736435
  O        -0.0216971969       -0.0501980534        0.1238623334
  H         0.0235786190        0.7319511814       -0.4737734900
  H        -0.1423002061       -0.8500611558       -0.4249702190
       3
 i =      49, E =      -17.1920481514
  O        -0.0219366393       -0.0515439818        0.1248831086
  H         0.0229774616        0.7258376996       -0.4745101950
  H        -0.1492506652       -0.8483314423       -0.4285423401
       3
 i =      50, E =      -17.1921993055
  O        -0.0221722782       -0.0529626766        0.1258646443
  H         0.0222464672        0.7189192665       -0.4749077374
  H        -0.1560668219       -0.8447040371       -0.4314905129
       3
 i =      51, E =      -17.1923009838
  O        -0.0224070574       -0.0544481339        0.1268410072
  H         0.0214493404        0.7116690443       -0.4753058775
  H        -0.1627646010       -0.8397384963       -0.4340019904
       3
 i =      52, E =      -17.1923442777
  O        -0.0226430709       -0.0559848956        0.1278537488
  H         0.0206586817        0.7045983508       -0.4760728665
  H        -0.1693858867       -0.8341820538       -0.4363555926
       3
 i =      53, E =      -17.1923537205
  O        -0.0228815620       -0.0575485341        0.1289469624
  H         0.0199487120        0.6981992817       -0.4775571546
  H        -0.1759912104       -0.8289031687       -0.4388913351
       3
 i =      54, E =      -17.1923792673
  O        -0.0231231533       -0.0591078865        0.1301609643
  H         0.0193866176        0.6928826248       -0.4800342191
  H        -0.1826473144       -0.8247934138       -0.4419627517
       3
 i =      55, E =      -17.1924617416
  O        -0.0233683657       -0.0606293984        0.1315253053
  H         0.0190238400        0.6889216129       -0.4836580216
  H        -0.1894099173       -0.8226434185       -0.4458743501
       3
 i =      56, E =      -17.1925888697
  O        -0.0236183756       -0.0620830995        0.1330524576
  H         0.0188890979        0.6864138152       -0.4884284411
  H        -0.1963043430       -0.8230122189       -0.4508147617
       3
 i =      57, E =      -17.1926737473
  O        -0.0238757983       -0.0634487193        0.1347338476
  H         0.0189848005        0.6852706330       -0.4941836233
  H        -0.2033089813       -0.8261219128       -0.4568032552
       3
 i =      58, E =      -17.1925797254
  O        -0.0241452039       -0.0647199433        0.1365395679
  H         0.0192877220        0.6852368427       -0.5006196113
  H        -0.2103470521       -0.8318108229       -0.4636678242
       3
 i =      59, E =      -17.1921842410
  O        -0.0244331422       -0.0659053707        0.1384220511
  H         0.0197536529        0.6859344704       -0.5073319264
  H        -0.2172898484       -0.8395618798       -0.4710637536
       3
 i =      60, E =      -17.1914447173
  O        -0.0247476684       -0.0670261293        0.1403226979
  H         0.0203247772        0.6869197821       -0.5138686781
  H        -0.2239704879       -0.8485958527       -0.4785264120
       3
 i =      61, E =      -17.1904291755
  O        -0.0250975635       -0.0681114015        0.1421796548
  H         0.0209381220        0.6877413701       -0.5197841938
  H        -0.2302037449       -0.8579983816       -0.4855403433
       3
 i =      62, E =      -17.1892998001
  O        -0.0254915144       -0.0691935324        0.1439349901
  H         0.0215336295        0.6879903885       -0.5246851533
  H        -0.2358066176       -0.8668464857       -0.4916051763
       3
 i =      63, E =      -17.1882641667
  O        -0.0259374435       -0.0703039575        0.1455402053
  H         0.0220609400        0.6873385649       -0.5282654237
  H        -0.2406157476       -0.8743111447       -0.4962859523
       3
 i =      64, E =      -17.1875187243
  O        -0.0264420552       -0.0714704023        0.1469598247
  H         0.0224845286        0.6855634683       -0.5303291424
  H        -0.2445001841       -0.8797275790       -0.4992447574
       3
 i =      65, E =      -17.1869481682
  O        -0.0272537467       -0.0732616243        0.1487700346
  H         0.0229518007        0.6814803573       -0.5313786261
  H        -0.2489004224       -0.8845230611       -0.5011567583
       3
 i =      66, E =      -17.1868804406
  O        -0.0281348371       -0.0751555101        0.1503637322
  H         0.0232980722        0.6761759348       -0.5308883918
  H        -0.2522115335       -0.8864260425       -0.5009460487
       3
 i =      67, E =      -17.1873203265
  O        -0.0290888871       -0.0771683141        0.1517464877
  H         0.0235445454        0.6697770654       -0.5290308875
  H        -0.2544105629       -0.8853016543       -0.4985654518
       3
 i =      68, E =      -17.1881767403
  O        -0.0301172394       -0.0793072030        0.1529390418
  H         0.0237332921        0.6625225850       -0.5260898620
  H        -0.2555306623       -0.8812709913       -0.4940953103
       3
 i =      69, E =      -17.1892804702
  O        -0.0312186292       -0.0815689542        0.1539758046
  H         0.0239248171        0.6547436978       -0.5224395853
  H        -0.2556653086       -0.8747124167       -0.4877416450
       3
 i =      70, E =      -17.1904171740
  O        -0.0323886974       -0.0839384824        0.1549024903
  H         0.0241931345        0.6468335201       -0.5185131859
  H        -0.2549713391       -0.8662551076       -0.4798321566
       3
 i =      71, E =      -17.1913745806
  O        -0.0336195188       -0.0863877074        0.1557726318
  H         0.0246180663        0.6392051274       -0.5147598257
  H        -0.2536686988       -0.8567559625       -0.4708045701
       3
 i =      72, E =      -17.1919982483
  O        -0.0348993841       -0.0888757127        0.1566428008
  H         0.0252750222        0.6322404319       -0.5115936076
  H        -0.2520334910       -0.8472470227       -0.4611800464
       3
 i =      73, E =      -17.1922404972
  O        -0.0362131587       -0.0913513362        0.1575666324
  H         0.0262234361        0.6262365132       -0.5093412904
  H        -0.2503804276       -0.8388414140       -0.4515175792
       3
 i =      74, E =      -17.1921777535
  O        -0.0375435025       -0.0937589864        0.1585882436
  H         0.0274959461        0.6213595710       -0.5081991644
  H        -0.2490323013       -0.8325951161       -0.4423520972
       3
 i =      75, E =      -17.1919762238
  O        -0.0388729985       -0.0960473173        0.1597361868
  H         0.0290908406        0.6176172026       -0.5082092556
  H        -0.2482784106       -0.8293409415       -0.4341254319
       3
 i =      76, E =      -17.1918123764
  O        -0.0401867929       -0.0981787748        0.1610194390
  H         0.0309698114        0.6148562174       -0.5092608741
  H        -0.2483302742       -0.8295336979       -0.4271247610
       3
 i =      77, E =      -17.1917901394
  O        -0.0414749647       -0.1001369294        0.1624267180
  H         0.0330616919        0.6127865806       -0.5111166138
  H        -0.2492878081       -0.8331563078       -0.4214466887
       3
 i =      78, E =      -17.1919068079
  O        -0.0427338102       -0.1019289905        0.1639295119
  H         0.0352712348        0.6110252446       -0.5134555373
  H        -0.2511279227       -0.8397220423       -0.4170005726
       3
 i =      79, E =      -17.1920851277
  O        -0.0439656848       -0.1035829367        0.1654879568
  H         0.0374908273        0.6091495537       -0.5159231941
  H        -0.2537192932       -0.8483722502       -0.4135498600
       3
 i =      80, E =      -17.1922395233
  O        -0.0451776817       -0.1051409372        0.1670578487
  H         0.0396127891        0.6067498099       -0.5181789887
  H        -0.2568567727       -0.8580341407       -0.4107750086
       3
 i =      81, E =      -17.1923271363
  O        -0.0463798273       -0.1066517448        0.1685970833
  H         0.0415404324        0.6034735298       -0.5199348448
  H        -0.2603032163       -0.8675887638       -0.4083369880
       3
 i =      82, E =      -17.1923574691
  O        -0.0475834393       -0.1081642399        0.1700705384
  H         0.0431968777        0.5990578739       -0.5209828679
  H        -0.2638277287       -0.8760092710       -0.4059268321
       3
 i =      83, E =      -17.1923675278
  O        -0.0487999598       -0.1097230838        0.1714532827
  H         0.0445313821        0.5933499132       -0.5212123861
  H        -0.2672345826       -0.8824543240       -0.4032968589
       3
 i =      84, E =      -17.1923851707
  O        -0.0500401540       -0.1113663391        0.1727325628
  H         0.0455233107        0.5863161464       -0.5206178139
  H        -0.2703822000       -0.8863220851       -0.4002764765
       3
 i =      85, E =      -17.1924001798
  O        -0.0513132095       -0.1131242490        0.1739090622
  H         0.0461839505        0.5780429946       -0.5192985920
  H        -0.2731944619       -0.8872770475       -0.3967781972
       3
 i =      86, E =      -17.1923533556
  O        -0.0526252513       -0.1150181004        0.1749974440
  H         0.0465561997        0.5687294336       -0.5174515337
  H        -0.2756671863       -0.8852605369       -0.3927988446
       3
 i =      87, E =      -17.1921471711
  O        -0.0539774230       -0.1170583373        0.1760255047
  H         0.0467119467        0.5586720029       -0.5153550114
  H        -0.2778717143       -0.8804919460       -0.3884188743
       3
 i =      88, E =      -17.1916773553
  O        -0.0553645789       -0.1192420805        0.1770313676
  H         0.0467467817        0.5482415317       -0.5133440253
  H        -0.2799558780       -0.8734623076       -0.3838002237
       3
 i =      89, E =      -17.1908803743
  O        -0.0567754582       -0.1215512407        0.1780592084
  H         0.0467717636        0.5378507382       -0.5117759036
  H        -0.2821407998       -0.8649157652       -0.3791807716
       3
 i =      90, E =      -17.1897847103
  O        -0.0581940368       -0.1239524545        0.1791545848
  H         0.0469023965        0.5279133403       -0.5109882192
  H        -0.2847103535       -0.8558092737       -0.3748615817
       3
 i =      91, E =      -17.1885442478
  O        -0.0596013111       -0.1263994887        0.1803598119
  H         0.0472457601        0.5187986697       -0.5112534374
  H        -0.2879893616       -0.8472390434       -0.3711823363
       3
 i =      92, E =      -17.1874254978
  O        -0.0609773495       -0.1288383943        0.1817092460
  H         0.0478875858        0.5107892197       -0.5127375967
  H        -0.2923076582       -0.8403269150       -0.3684818175
       3
 i =      93, E =      -17.1867302650
  O        -0.0623038196       -0.1312152562        0.1832246357
  H         0.0488815989        0.5040496801       -0.5154715821
  H        -0.2979511866       -0.8360729011       -0.3670450995
       3
 i =      94, E =      -17.1866710417
  O        -0.0635668922       -0.1334853766        0.1849113246
  H         0.0502433202        0.4986137664       -0.5193418741
  H        -0.3051080056       -0.8351989401       -0.3670467302
       3
 i =      95, E =      -17.1872614062
  O        -0.0647598725       -0.1356215624        0.1867564370
  H         0.0519495983        0.4943907610       -0.5241031366
  H        -0.3138234380       -0.8380244970       -0.3685059254
       3
 i =      96, E =      -17.1882942026
  O        -0.0658846712       -0.1376188961        0.1887299157
  H         0.0539438221        0.4911891216       -0.5294095575
  H        -0.3239795994       -0.8444142852       -0.3712700023
       3
 i =      97, E =      -17.1894295111
  O        -0.0669515689       -0.1394945162        0.1907884526
  H         0.0561455056        0.4887511968       -0.5348577679
  H        -0.3353073049       -0.8538162037       -0.3750331594
       3
 i =      98, E =      -17.1903392280
  O        -0.0679774218       -0.1412829186        0.1928813792
  H         0.0584622618        0.4867919045       -0.5400329809
  H        -0.3474260764       -0.8653745058       -0.3793838732
       3
 i =      99, E =      -17.1908243619
  O        -0.0689830263       -0.1430288330        0.1949570710
  H         0.0608021387        0.4850350469       -0.5445513973
  H        -0.3598982136       -0.8780795541       -0.3838645050
       3
 i =     100, E =      -17.1908542402
  O        -0.0699904796       -0.1447799973        0.1969685522
  H         0.0630847641        0.4832431134       -0.5480946763
  H        -0.3722813124       -0.8909130854       -0.3880264238
