       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 =      -17.1915834470
  O        -0.0001149795       -0.0003749149        0.1180555766
  H        -0.0021171723        0.7543843371       -0.4786953762
  H        -0.0065626638       -0.7598591570       -0.4701702968
       3
 i =       2, E =      -17.1918018342
  O        -0.0002288741       -0.0007177441        0.1179746733
  H        -0.0042280977        0.7536665765       -0.4852279316
  H        -0.0131332930       -0.7651835242       -0.4686017359
       3
 i =       3, E =      -17.1920893878
  O        -0.0003417324       -0.0010014266        0.1181391519
  H        -0.0063285091        0.7542819296       -0.4928873746
  H        -0.0197176887       -0.7728895351       -0.4689444159
       3
 i =       4, E =      -17.1922707081
  O        -0.0004543048       -0.0012097915        0.1185102664
  H        -0.0084173784        0.7556778244       -0.5012575829
  H        -0.0263154828       -0.7827199480       -0.4710081637
       3
 i =       5, E =      -17.1921892286
  O        -0.0005677007       -0.0013404583        0.1190306852
  H        -0.0104972605        0.7572188252       -0.5098636582
  H        -0.0329174449       -0.7941021027       -0.4743772410
       3
 i =       6, E =      -17.1917801841
  O        -0.0006832503       -0.0014042823        0.1196331014
  H        -0.0125738066        0.7582761061       -0.5182331978
  H        -0.0395049621       -0.8062496342       -0.4784816832
       3
 i =       7, E =      -17.1910961216
  O        -0.0008024513       -0.0014223045        0.1202491409
  H        -0.0146546920        0.7583004326       -0.5259461821
  H        -0.0460515900       -0.8182871627       -0.4826853346
       3
 i =       8, E =      -17.1902813835
  O        -0.0009269134       -0.0014218024        0.1208169001
  H        -0.0167482384        0.7568731175       -0.5326706400
  H        -0.0525259037       -0.8293656203       -0.4863673003
       3
 i =       9, E =      -17.1895179192
  O        -0.0010582877       -0.0014327190        0.1212863718
  H        -0.0188619496        0.7537363809       -0.5381854834
  H        -0.0588947521       -0.8387509375       -0.4889833510
       3
 i =      10, E =      -17.1889686311
  O        -0.0011981992       -0.0014850186        0.1216227878
  H        -0.0210011058        0.7488075303       -0.5423932508
  H        -0.0651262716       -0.8458829100       -0.4901048480
       3
 i =      11, E =      -17.1887359900
  O        -0.0013481921       -0.0016068978        0.1218082974
  H        -0.0231674971        0.7421810588       -0.5453249161
  H        -0.0711923810       -0.8504085854       -0.4894395915
       3
 i =      12, E =      -17.1888434538
  O        -0.0015096898       -0.0018234610        0.1218424281
  H        -0.0253583753        0.7341207596       -0.5471374925
  H        -0.0770707442       -0.8521974073       -0.4868409343
       3
 i =      13, E =      -17.1892392825
  O        -0.0016839625       -0.0021554053        0.1217415756
  H        -0.0275657421        0.7250414260       -0.5481033986
  H        -0.0827463176       -0.8513448820       -0.4823101974
       3
 i =      14, E =      -17.1898181167
  O        -0.0018720945       -0.0026173756        0.1215375044
  H        -0.0297761593        0.7154777235       -0.5485891189
  H        -0.0882125883       -0.8481681705       -0.4759946634
       3
 i =      15, E =      -17.1904535173
  O        -0.0020749445       -0.0032159076        0.1212746208
  H        -0.0319713305        0.7060373531       -0.5490203982
  H        -0.0934725123       -0.8431922278       -0.4681802132
       3
 i =      16, E =      -17.1910330909
  O        -0.0022930911       -0.0039472505        0.1210057152
  H        -0.0341296756        0.6973377591       -0.5498329981
  H        -0.0985389919       -0.8371207170       -0.4592747308
       3
 i =      17, E =      -17.1914866896
  O        -0.0025267628       -0.0047958086        0.1207860512
  H        -0.0362289705        0.6899306540       -0.5514124182
  H        -0.1034345650       -0.8307837095       -0.4497766632
       3
 i =      18, E =      -17.1917982477
  O        -0.0027757575       -0.0057342570        0.1206661357
  H        -0.0382497986        0.6842253116       -0.5540319642
  H        -0.1081898863       -0.8250563173       -0.4402241130
       3
 i =      19, E =      -17.1919963564
  O        -0.0030393830       -0.0067262635        0.1206841500
  H        -0.0401791847        0.6804268791       -0.5578033512
  H        -0.1128406926       -0.8207504190       -0.4311252064
       3
 i =      20, E =      -17.1921274435
  O        -0.0033164723       -0.0077319515        0.1208595744
  H        -0.0420135206        0.6785058877       -0.5626538948
  H        -0.1174233613       -0.8184946235       -0.4228798203
       3
 i =      21, E =      -17.1922251043
  O        -0.0036055088       -0.0087149601        0.1211896668
  H        -0.0437599689        0.6782077578       -0.5683376561
  H        -0.1219698070       -0.8186302109       -0.4157118423
       3
 i =      22, E =      -17.1922931290
  O        -0.0039048468       -0.0096489519        0.1216499094
  H        -0.0454359497        0.6790991927       -0.5744773026
  H        -0.1265030163       -0.8211543460       -0.4096333223
       3
 i =      23, E =      -17.1923124857
  O        -0.0042129498       -0.0105214936        0.1221984203
  H        -0.0470668927        0.6806381032       -0.5806245156
  H        -0.1310345587       -0.8257296310       -0.4044529732
       3
 i =      24, E =      -17.1922661378
  O        -0.0045285612       -0.0113344292        0.1227831326
  H        -0.0486828729        0.6822499598       -0.5863238105
  H        -0.1355648119       -0.8317551900       -0.3998252228
       3
 i =      25, E =      -17.1921628820
  O        -0.0048507632       -0.0121013522        0.1233498850
  H        -0.0503148778        0.6833964565       -0.5911678280
  H        -0.1400857020       -0.8384743054       -0.3953223005
       3
 i =      26, E =      -17.1920434558
  O        -0.0051789304       -0.0128436168        0.1238497203
  H        -0.0519912975        0.6836288094       -0.5948382451
  H        -0.1445850592       -0.8450899698       -0.3905082991
       3
 i =      27, E =      -17.1919653133
  O        -0.0055126200       -0.0135862650        0.1242444032
  H        -0.0537349780        0.6826240717       -0.5971318846
  H        -0.1490515242       -0.8508683321       -0.3850000505
       3
 i =      28, E =      -17.1919749474
  O        -0.0058514342       -0.0143546703        0.1245099252
  H        -0.0555609436        0.6802064396       -0.5979745144
  H        -0.1534792277       -0.8552183933       -0.3785089368
       3
 i =      29, E =      -17.1920814273
  O        -0.0061948770       -0.0151720702        0.1246382700
  H        -0.0574747906        0.6763564341       -0.5974252009
  H        -0.1578718967       -0.8577433709       -0.3708650423
       3
 i =      30, E =      -17.1922425586
  O        -0.0065422047       -0.0160577500        0.1246378276
  H        -0.0594717571        0.6712098096       -0.5956727984
  H        -0.1622463626       -0.8582675539       -0.3620282777
       3
 i =      31, E =      -17.1923699755
  O        -0.0068922571       -0.0170255067        0.1245327482
  H        -0.0615365689        0.6650461165       -0.5930243266
  H        -0.1666355413       -0.8568468631       -0.3520908498
       3
 i =      32, E =      -17.1923544894
  O        -0.0072432612       -0.0180820916        0.1243612812
  H        -0.0636442755        0.6582649740       -0.5898834021
  H        -0.1710908028       -0.8537679789       -0.3412731418
       3
 i =      33, E =      -17.1921075395
  O        -0.0075926117       -0.0192255827        0.1241729468
  H        -0.0657623622        0.6513474577       -0.5867164578
  H        -0.1756833351       -0.8495346660       -0.3299123373
       3
 i =      34, E =      -17.1916072038
  O        -0.0079366697       -0.0204439899        0.1240243088
  H        -0.0678543487        0.6448016152       -0.5840059066
  H        -0.1805036599       -0.8448350120       -0.3184411119
       3
 i =      35, E =      -17.1909295635
  O        -0.0082706623       -0.0217147743        0.1239732786
  H        -0.0698847922        0.6390953885       -0.5821930398
  H        -0.1856580865       -0.8404816886       -0.3073531263
       3
 i =      36, E =      -17.1902440040
  O        -0.0085887982       -0.0230061775        0.1240722717
  H        -0.0718251272        0.6345861770       -0.5816185424
  H        -0.1912608746       -0.8373203392       -0.2971533310
       3
 i =      37, E =      -17.1897610153
  O        -0.0088846998       -0.0242810109        0.1243611130
  H        -0.0736592398        0.6314612458       -0.5824727520
  H        -0.1974216104       -0.8361101505       -0.2882951018
       3
 i =      38, E =      -17.1896456499
  O        -0.0091521630       -0.0255026993        0.1248610952
  H        -0.0753874161        0.6297039542       -0.5847682962
  H        -0.2042290073       -0.8373948272       -0.2811132918
       3
 i =      39, E =      -17.1899383408
  O        -0.0093860991       -0.0266421720        0.1255717150
  H        -0.0770275512        0.6290953441       -0.5883427935
  H        -0.2117345035       -0.8413955467       -0.2757693929
       3
 i =      40, E =      -17.1905322341
  O        -0.0095833867       -0.0276834179        0.1264710959
  H        -0.0786132527        0.6292505448       -0.5928905339
  H        -0.2199403670       -0.8479597127       -0.2722261504
       3
 i =      41, E =      -17.1912251447
  O        -0.0097433538       -0.0286258741        0.1275200638
  H        -0.0801893663        0.6296796336       -0.5980138478
  H        -0.2287962349       -0.8565842265       -0.2702606304
       3
 i =      42, E =      -17.1918142770
  O        -0.0098677644       -0.0294831949        0.1286687321
  H        -0.0818060478        0.6298577423       -0.6032812196
  H        -0.2382051394       -0.8665057422       -0.2695107141
       3
 i =      43, E =      -17.1921768847
  O        -0.0099603857       -0.0302794058        0.1298638944
  H        -0.0835126098        0.6292905307       -0.6082808356
  H        -0.2480368512       -0.8768284544       -0.2695390934
       3
 i =      44, E =      -17.1922986026
  O        -0.0100263383       -0.0310441091        0.1310556838
  H        -0.0853520467        0.6275664593       -0.6126630405
  H        -0.2581446127       -0.8866539418       -0.2698968889
       3
 i =      45, E =      -17.1922500578
  O        -0.0100714340       -0.0318081219        0.1322026392
  H        -0.0873567027        0.6243929986       -0.6161699355
  H        -0.2683815201       -0.8951871948       -0.2701748166
       3
 i =      46, E =      -17.1921376350
  O        -0.0101016242       -0.0326001967        0.1332750153
  H        -0.0895451576        0.6196178754       -0.6186533887
  H        -0.2786141528       -0.9018093687       -0.2700379981
       3
 i =      47, E =      -17.1920554880
  O        -0.0101225924       -0.0334448186        0.1342565896
  H        -0.0919202265        0.6132379836       -0.6200836450
  H        -0.2887325306       -0.9061207098       -0.2692464506
       3
 i =      48, E =      -17.1920545969
  O        -0.0101394617       -0.0343607310        0.1351453416
  H        -0.0944679737        0.6053981342       -0.6205500791
  H        -0.2986565609       -0.9079620499       -0.2676655836
       3
 i =      49, E =      -17.1921338471
  O        -0.0101565748       -0.0353597947        0.1359532449
  H        -0.0971577453        0.5963804101       -0.6202542641
  H        -0.3083396666       -0.9074219729       -0.2652704729
       3
 i =      50, E =      -17.1922513816
  O        -0.0101773115       -0.0364459263        0.1367052025
  H        -0.0999433969        0.5865833544       -0.6194941249
  H        -0.3177702104       -0.9048325331       -0.2621455821
       3
 i =      51, E =      -17.1923502446
  O        -0.0102039464       -0.0376141276        0.1374369514
  H        -0.1027660008        0.5764894028       -0.6186372598
  H        -0.3269707347       -0.9007514132       -0.2584788976
       3
 i =      52, E =      -17.1923884525
  O        -0.0102375926       -0.0388499305        0.1381916587
  H        -0.1055582940        0.5666195755       -0.6180821806
  H        -0.3359941721       -0.8959241048       -0.2545470003
       3
 i =      53, E =      -17.1923601054
  O        -0.0102783240       -0.0401298765        0.1390150085
  H        -0.1082508655        0.5574770824       -0.6182087709
  H        -0.3449155347       -0.8912183651       -0.2506865106
       3
 i =      54, E =      -17.1922945490
  O        -0.0103255855       -0.0414237282        0.1399489279
  H        -0.1107795921        0.5494858463       -0.6193233290
  H        -0.3538177606       -0.8875269188       -0.2472489246
       3
 i =      55, E =      -17.1922298521
  O        -0.0103789405       -0.0426987808        0.1410246605
  H        -0.1130932414        0.5429343990       -0.6216079428
  H        -0.3627719254       -0.8856438767       -0.2445410326
       3
 i =      56, E =      -17.1921739452
  O        -0.0104390681       -0.0439258034        0.1422565183
  H        -0.1151597485        0.5379374602       -0.6250859626
  H        -0.3718147856       -0.8861341565       -0.2427608690
       3
 i =      57, E =      -17.1920805805
  O        -0.0105087341       -0.0450851269        0.1436379607
  H        -0.1169697319        0.5344247340       -0.6296129828
  H        -0.3809293993       -0.8892278468       -0.2419460008
       3
 i =      58, E =      -17.1918623972
  O        -0.0105933775       -0.0461708853        0.1451413061
  H        -0.1185364155        0.5321594901       -0.6348960629
  H        -0.3900352879       -0.8947728142       -0.2419516171
       3
 i =      59, E =      -17.1914380231
  O        -0.0107010573       -0.0471919754        0.1467213466
  H        -0.1198920771        0.5307814006       -0.6405359489
  H        -0.3989919438       -0.9022624085       -0.2424671803
       3
 i =      60, E =      -17.1907844208
  O        -0.0108417708       -0.0481696831        0.1483218790
  H        -0.1210819837        0.5298626378       -0.6460816785
  H        -0.4076145952       -0.9109280120       -0.2430660076
       3
 i =      61, E =      -17.1899629793
  O        -0.0110264051       -0.0491332232        0.1498833815
  H        -0.1221571905        0.5289653605       -0.6510861477
  H        -0.4156970219       -0.9198654375       -0.2432709064
       3
 i =      62, E =      -17.1891078563
  O        -0.0112656536       -0.0501148581        0.1513501164
  H        -0.1231674751        0.5276916823       -0.6551541749
  H        -0.4230351609       -0.9281609680       -0.2426172971
       3
 i =      63, E =      -17.1883869965
  O        -0.0115691377       -0.0511458248        0.1526756130
  H        -0.1241552652        0.5257216824       -0.6579789437
  H        -0.4294470010       -0.9349938508       -0.2407018128
       3
 i =      64, E =      -17.1879549153
  O        -0.0119448112       -0.0522535244        0.1538262623
  H        -0.1251509518        0.5228388124       -0.6593662493
  H        -0.4347870850       -0.9397069316       -0.2372131504
       3
 i =      65, E =      -17.1877996792
  O        -0.0125865654       -0.0539841979        0.1552609049
  H        -0.1266261173        0.5174083088       -0.6595355790
  H        -0.4411110085       -0.9434018390       -0.2299643287
       3
 i =      66, E =      -17.1880759454
  O        -0.0133122432       -0.0558368687        0.1564938834
  H        -0.1281252281        0.5109728357       -0.6582601603
  H        -0.4461834807       -0.9441518775       -0.2207876172
       3
 i =      67, E =      -17.1887473336
  O        -0.0141250661       -0.0578266696        0.1575330212
  H        -0.1296311047        0.5036592099       -0.6557271644
  H        -0.4499823871       -0.9418348540       -0.2096547729
       3
 i =      68, E =      -17.1896912115
  O        -0.0150253391       -0.0599593302        0.1584011762
  H        -0.1311087861        0.4957035411       -0.6522383873
  H        -0.4525495996       -0.9365869588       -0.1966593462
       3
 i =      69, E =      -17.1907178183
  O        -0.0160100157       -0.0622297701        0.1591346723
  H        -0.1325076934        0.4874313163       -0.6481887362
  H        -0.4539962981       -0.9288053594       -0.1820146565
       3
 i =      70, E =      -17.1916063091
  O        -0.0170721865       -0.0646205261        0.1597808123
  H        -0.1337660137        0.4792267017       -0.6440332775
  H        -0.4545070587       -0.9191427547       -0.1660496685
       3
 i =      71, E =      -17.1921581947
  O        -0.0182006334       -0.0671005524        0.1603942241
  H        -0.1348175382        0.4714905122       -0.6402425317
  H        -0.4543401744       -0.9084847823       -0.1491971873
       3
 i =      72, E =      -17.1922614393
  O        -0.0193797329       -0.0696253801        0.1610318957
  H        -0.1356007111        0.4645892115       -0.6372490203
  H        -0.4538200626       -0.8978973305       -0.1319667726
       3
 i =      73, E =      -17.1919429940
  O        -0.0205900823       -0.0721398259        0.1617470528
  H        -0.1360688495        0.4588015891       -0.6353924433
  H        -0.4533169337       -0.8885314559       -0.1148986286
       3
 i =      74, E =      -17.1913769679
  O        -0.0218101527       -0.0745840766        0.1625825401
  H        -0.1361996995        0.4542733205       -0.6348743433
  H        -0.4532106819       -0.8814824062       -0.0985027631
       3
 i =      75, E =      -17.1908257721
  O        -0.0230189863       -0.0769027716        0.1635649044
  H        -0.1360021056        0.4509901199       -0.6357329674
  H        -0.4538412008       -0.8776185532       -0.0831938784
       3
 i =      76, E =      -17.1905277324
  O        -0.0241994119       -0.0790550128        0.1647006805
  H        -0.1355179714        0.4487765781       -0.6378447142
  H        -0.4554552339       -0.8774201608       -0.0692357347
       3
 i =      77, E =      -17.1905890913
  O        -0.0253408131       -0.0810220676        0.1659760918
  H        -0.1348188811        0.4473210468       -0.6409513095
  H        -0.4581658761       -0.8808802055       -0.0567107357
       3
 i =      78, E =      -17.1909493845
  O        -0.0264404820       -0.0828100235        0.1673604171
  H        -0.1339981941        0.4462200721       -0.6447051092
  H        -0.4619393141       -0.8875049156       -0.0455262926
       3
 i =      79, E =      -17.1914401331
  O        -0.0275031762       -0.0844467869        0.1688120468
  H        -0.1331604719        0.4450319200       -0.6487216424
  H        -0.4666131951       -0.8964143357       -0.0354559771
       3
 i =      80, E =      -17.1918878419
  O        -0.0285392869       -0.0859751771        0.1702854796
  H        -0.1324103540        0.4433287839       -0.6526293608
  H        -0.4719383731       -0.9065056194       -0.0261994972
       3
 i =      81, E =      -17.1921914959
  O        -0.0295624844       -0.0874449390        0.1717376101
  H        -0.1318425405        0.4407403201       -0.6561101557
  H        -0.4776289742       -0.9166258147       -0.0174417300
       3
 i =      82, E =      -17.1923411189
  O        -0.0305876307       -0.0889059721        0.1731324092
  H        -0.1315338124        0.4369851420       -0.6589281864
  H        -0.4834075153       -0.9257130542       -0.0088976304
       3
 i =      83, E =      -17.1923887656
  O        -0.0316293246       -0.0904037944        0.1744439611
  H        -0.1315373241        0.4318900668       -0.6609474304
  H        -0.4890383714       -0.9328923033       -0.0003395371
       3
 i =      84, E =      -17.1924013241
  O        -0.0327009295       -0.0919770972        0.1756583620
  H        -0.1318790488        0.4253986108       -0.6621395490
  H        -0.4943491608       -0.9375313099        0.0083899258
       3
 i =      85, E =      -17.1924198178
  O        -0.0338135306       -0.0936565365        0.1767749790
  H        -0.1325561782        0.4175705398       -0.6625835005
  H        -0.4992429940       -0.9392681435        0.0173738891
       3
 i =      86, E =      -17.1924381931
  O        -0.0349742466       -0.0954635995        0.1778070175
  H        -0.1335374117        0.4085737632       -0.6624573896
  H        -0.5037051349       -0.9380211358        0.0266215487
       3
 i =      87, E =      -17.1924050298
  O        -0.0361840729       -0.0974086478        0.1787805950
  H        -0.1347652585        0.3986690641       -0.6620221078
  H        -0.5078064802       -0.9339889457        0.0360700743
       3
 i =      88, E =      -17.1922463788
  O        -0.0374364652       -0.0994883322        0.1797316771
  H        -0.1361606262        0.3881873498       -0.6615959080
  H        -0.5117042688       -0.9276428093        0.0455877198
       3
 i =      89, E =      -17.1919045157
  O        -0.0387176729       -0.1016837078        0.1807014968
  H        -0.1376299333        0.3774988460       -0.6615197525
  H        -0.5156382908       -0.9197066999        0.0549796896
       3
 i =      90, E =      -17.1913818951
  O        -0.0400084686       -0.1039603643        0.1817317696
  H        -0.1390746109        0.3669748402       -0.6621151120
  H        -0.5199189663       -0.9111158934        0.0639997803
       3
 i =      91, E =      -17.1907713969
  O        -0.0412863965       -0.1062711518        0.1828602807
  H        -0.1404021950        0.3569455954       -0.6636387954
  H        -0.5249027652       -0.9029427509        0.0723712889
       3
 i =      92, E =      -17.1902489165
  O        -0.0425283177       -0.1085616673        0.1841166976
  H        -0.1415374858        0.3476613288       -0.6662421117
  H        -0.5309516271       -0.8962830876        0.0798194617
       3
 i =      93, E =      -17.1900133232
  O        -0.0437134478       -0.1107782532        0.1855186683
  H        -0.1424318099        0.3392642719       -0.6699428369
  H        -0.5383776907       -0.8921092750        0.0861140380
       3
 i =      94, E =      -17.1901891542
  O        -0.0448267339       -0.1128772925        0.1870688278
  H        -0.1430685114        0.3317776090       -0.6746167213
  H        -0.5473823997       -0.8911150812        0.0911146256
       3
 i =      95, E =      -17.1907452757
  O        -0.0458617970       -0.1148334494        0.1887536080
  H        -0.1434635620        0.3251127952       -0.6800107474
  H        -0.5580063942       -0.8935930092        0.0948064790
       3
 i =      96, E =      -17.1914894681
  O        -0.0468224342       -0.1166442508        0.1905444998
  H        -0.1436612891        0.3190924272       -0.6857749305
  H        -0.5701076817       -0.8993843362        0.0973140208
       3
 i =      97, E =      -17.1921515005
  O        -0.0477221011       -0.1183295966        0.1924017278
  H        -0.1437262924        0.3134828940       -0.6915054333
  H        -0.5833769541       -0.9079193468        0.0988863768
       3
 i =      98, E =      -17.1925024163
  O        -0.0485816106       -0.1199267879        0.1942795231
  H        -0.1437332191        0.3080301595       -0.6967906507
  H        -0.5973844117       -0.9183318267        0.0998598797
       3
 i =      99, E =      -17.1924387209
  O        -0.0494259308       -0.1214831954        0.1961317871
  H        -0.1437561244        0.3024929622       -0.7012534262
  H        -0.6116411395       -0.9296084542        0.1006102090
       3
 i =     100, E =      -17.1919979587
  O        -0.0502810616       -0.1230489177        0.1979170622
  H        -0.1438587709        0.2966698115       -0.7045853544
  H        -0.6256569894       -0.9407323367        0.1015073716
