       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 =      -17.1911618860
  O        -0.0012831263       -0.0022335219        0.1195107059
  H         0.0017856029        0.7495755608       -0.4772097776
  H        -0.0039469179       -0.7530460551       -0.4670833274
       3
 i =       2, E =      -17.1909518040
  O        -0.0025652328       -0.0044297089        0.1208911881
  H         0.0035790590        0.7440873862       -0.4822692859
  H        -0.0079005917       -0.7516844090       -0.4625094139
       3
 i =       3, E =      -17.1910036340
  O        -0.0038467097       -0.0065560294        0.1225291253
  H         0.0053857101        0.7400068766       -0.4884794051
  H        -0.0118666535       -0.7529588545       -0.4600097814
       3
 i =       4, E =      -17.1912826834
  O        -0.0051286333       -0.0085910637        0.1243904134
  H         0.0072066819        0.7368139615       -0.4954328618
  H        -0.0158461611       -0.7567292399       -0.4594674833
       3
 i =       5, E =      -17.1916673716
  O        -0.0064122114       -0.0105278652        0.1264208605
  H         0.0090384135        0.7339013181       -0.5026609878
  H        -0.0198331711       -0.7625209826       -0.4605253716
       3
 i =       6, E =      -17.1920221285
  O        -0.0076985825       -0.0123737198        0.1285548209
  H         0.0108732999        0.7306639294       -0.5096952881
  H        -0.0238141126       -0.7696225365       -0.4626544563
       3
 i =       7, E =      -17.1922602024
  O        -0.0089888071       -0.0141471611        0.1307243610
  H         0.0127011057        0.7265727307       -0.5161179925
  H        -0.0277689268       -0.7772112155       -0.4652427751
       3
 i =       8, E =      -17.1923652229
  O        -0.0102839030       -0.0158738594        0.1328671728
  H         0.0145107771        0.7212265090       -0.5215985027
  H        -0.0316733626       -0.7844736106       -0.4676804750
       3
 i =       9, E =      -17.1923721742
  O        -0.0115848703       -0.0175827622        0.1349323921
  H         0.0162923611        0.7143831989       -0.5259169600
  H        -0.0355016827       -0.7907006892       -0.4694260735
       3
 i =      10, E =      -17.1923289154
  O        -0.0128927038       -0.0193031295        0.1368842839
  H         0.0180388542        0.7059747785       -0.5289775853
  H        -0.0392292263       -0.7953523982       -0.4700501269
       3
 i =      11, E =      -17.1922609310
  O        -0.0142084007       -0.0210624563        0.1387041798
  H         0.0197478736        0.6961097937       -0.5308138982
  H        -0.0428345656       -0.7980954990       -0.4692599441
       3
 i =      12, E =      -17.1921534436
  O        -0.0155329659       -0.0228849207        0.1403911070
  H         0.0214230505        0.6850656512       -0.5315864869
  H        -0.0463012110       -0.7988218763       -0.4669114207
       3
 i =      13, E =      -17.1919560385
  O        -0.0168674104       -0.0247899107        0.1419613549
  H         0.0230749766        0.6732703141       -0.5315722291
  H        -0.0496189322       -0.7976540181       -0.4630130061
       3
 i =      14, E =      -17.1916083014
  O        -0.0182127327       -0.0267903018        0.1434469591
  H         0.0247214389        0.6612708771       -0.5311424364
  H        -0.0527847489       -0.7949408364       -0.4577240506
       3
 i =      15, E =      -17.1910785976
  O        -0.0195698738       -0.0288904189        0.1448928571
  H         0.0263865869        0.6496858399       -0.5307271289
  H        -0.0558035750       -0.7912422011       -0.4513464497
       3
 i =      16, E =      -17.1904009384
  O        -0.0209396311       -0.0310840030        0.1463524050
  H         0.0280987189        0.6391402234       -0.5307645344
  H        -0.0586883724       -0.7872962081       -0.4443055013
       3
 i =      17, E =      -17.1896906178
  O        -0.0223225272       -0.0333529515        0.1478811330
  H         0.0298865899        0.6301882765       -0.5316394130
  H        -0.0614595711       -0.7839611223       -0.4371142721
       3
 i =      18, E =      -17.1891229525
  O        -0.0237186442       -0.0356678882        0.1495291058
  H         0.0317746254        0.6232355159       -0.5336199240
  H        -0.0641434823       -0.7821264474       -0.4303171595
       3
 i =      19, E =      -17.1888733453
  O        -0.0251274663       -0.0379914365        0.1513329347
  H         0.0337779590        0.6184768382       -0.5368076001
  H        -0.0667695798       -0.7825963892       -0.4244142653
       3
 i =      20, E =      -17.1890389004
  O        -0.0265478017       -0.0402841941        0.1533090889
  H         0.0358985672        0.6158668420       -0.5411147340
  H        -0.0693668609       -0.7859629693       -0.4197781343
       3
 i =      21, E =      -17.1895814941
  O        -0.0279778395       -0.0425120874        0.1554502836
  H         0.0381236189        0.6151307917       -0.5462765307
  H        -0.0719599516       -0.7924991330       -0.4165837893
       3
 i =      22, E =      -17.1903306124
  O        -0.0294153424       -0.0446528231        0.1577261270
  H         0.0404265064        0.6158126767       -0.5518945029
  H        -0.0745659382       -0.8021048633       -0.4147746955
       3
 i =      23, E =      -17.1910515045
  O        -0.0308579089       -0.0466993626        0.1600879868
  H         0.0427701976        0.6173466395       -0.5574985351
  H        -0.0771928346       -0.8143248662       -0.4140769552
       3
 i =      24, E =      -17.1915413366
  O        -0.0323032179       -0.0486596809        0.1624767406
  H         0.0451119653        0.6191344335       -0.5626121195
  H        -0.0798401030       -0.8284301998       -0.4140561671
       3
 i =      25, E =      -17.1917013337
  O        -0.0337491942       -0.0505536237        0.1648313824
  H         0.0474084448        0.6206147185       -0.5668085947
  H        -0.0825009834       -0.8435353977       -0.4141969645
       3
 i =      26, E =      -17.1915559352
  O        -0.0351940847       -0.0524084631        0.1670966655
  H         0.0496202416        0.6213165627       -0.5697524714
  H        -0.0851659305       -0.8587205559       -0.4139822972
       3
 i =      27, E =      -17.1912223932
  O        -0.0366364626       -0.0542545969        0.1692287563
  H         0.0517156959        0.6208956106       -0.5712254876
  H        -0.0878263763       -0.8731383080       -0.4129566320
       3
 i =      28, E =      -17.1908539510
  O        -0.0380751905       -0.0561221710        0.1711987017
  H         0.0536737278        0.6191549891       -0.5711400421
  H        -0.0904782630       -0.8860941493       -0.4107675637
       3
 i =      29, E =      -17.1905844951
  O        -0.0395093587       -0.0580387421        0.1729940508
  H         0.0554858174        0.6160539283       -0.5695430435
  H        -0.0931251125       -0.8970954959       -0.4071880995
       3
 i =      30, E =      -17.1904936227
  O        -0.0409382016       -0.0600276726        0.1746190784
  H         0.0571571420        0.6117060704       -0.5666118977
  H        -0.0957806216       -0.9058742234       -0.4021251417
       3
 i =      31, E =      -17.1905963670
  O        -0.0423609783       -0.0621068387        0.1760939572
  H         0.0587067560        0.6063675529       -0.5626424926
  H        -0.0984708387       -0.9123925388       -0.3956193089
       3
 i =      32, E =      -17.1908530573
  O        -0.0437768026       -0.0642873029        0.1774529577
  H         0.0601665179        0.6004131417       -0.5580274185
  H        -0.1012358575       -0.9168383285       -0.3878388097
       3
 i =      33, E =      -17.1911923350
  O        -0.0451844124       -0.0665718606        0.1787415544
  H         0.0615783666        0.5942980576       -0.5532222282
  H        -0.1041307346       -0.9196094166       -0.3790672432
       3
 i =      34, E =      -17.1915390255
  O        -0.0465818995       -0.0689537086        0.1800122323
  H         0.0629896371        0.5885046467       -0.5486989390
  H        -0.1072250077       -0.9212812092       -0.3696829690
       3
 i =      35, E =      -17.1918371619
  O        -0.0479664610       -0.0714158524        0.1813189471
  H         0.0644464955        0.5834770754       -0.5448895678
  H        -0.1105999201       -0.9225506616       -0.3601268038
       3
 i =      36, E =      -17.1920593068
  O        -0.0493342757       -0.0739320943        0.1827105630
  H         0.0659862379        0.5795529052       -0.5421274882
  H        -0.1143424376       -0.9241521865       -0.3508558705
       3
 i =      37, E =      -17.1921988988
  O        -0.0506806270       -0.0764702462        0.1842241342
  H         0.0676299375        0.5769052326       -0.5405985392
  H        -0.1185356759       -0.9267491167       -0.3422853525
       3
 i =      38, E =      -17.1922520398
  O        -0.0520003309       -0.0789974566        0.1858793568
  H         0.0693772708        0.5755099007       -0.5403142840
  H        -0.1232466012       -0.9308169851       -0.3347266168
       3
 i =      39, E =      -17.1922033304
  O        -0.0532884103       -0.0814864405        0.1876756025
  H         0.0712050114        0.5751470699       -0.5411149081
  H        -0.1285134697       -0.9365468111       -0.3283365975
       3
 i =      40, E =      -17.1920290964
  O        -0.0545408229       -0.0839206618        0.1895924379
  H         0.0730696357        0.5754366575       -0.5427006283
  H        -0.1343365257       -0.9437986173       -0.3230941660
       3
 i =      41, E =      -17.1917186182
  O        -0.0557550108       -0.0862967783        0.1915935566
  H         0.0749132754        0.5758976017       -0.5446824310
  H        -0.1406749951       -0.9521220242       -0.3188115754
       3
 i =      42, E =      -17.1912989540
  O        -0.0569301201       -0.0886238645        0.1936330257
  H         0.0766714696        0.5760161722       -0.5466394036
  H        -0.1474513582       -0.9608374097       -0.3151764328
       3
 i =      43, E =      -17.1908446781
  O        -0.0580668963       -0.0909202334        0.1956622641
  H         0.0782810877        0.5753098350       -0.5481715510
  H        -0.1545614667       -0.9691514864       -0.3118098581
       3
 i =      44, E =      -17.1904638801
  O        -0.0591673692       -0.0932093036        0.1976363196
  H         0.0796872735        0.5733783476       -0.5489417040
  H        -0.1618876381       -0.9762755438       -0.3083246853
       3
 i =      45, E =      -17.1902662577
  O        -0.0602344701       -0.0955157375        0.1995186638
  H         0.0808488714        0.5699393284       -0.5487047957
  H        -0.1693118605       -0.9815230510       -0.3043727735
       3
 i =      46, E =      -17.1903267929
  O        -0.0612716800       -0.0978624396        0.2012843642
  H         0.0817423001        0.5648493930       -0.5473257848
  H        -0.1767271652       -0.9843780175       -0.2996778791
       3
 i =      47, E =      -17.1906571488
  O        -0.0622827432       -0.1002684250        0.2029218719
  H         0.0823640535        0.5581134258       -0.5447883872
  H        -0.1840463392       -0.9845371543       -0.2940559247
       3
 i =      48, E =      -17.1911922584
  O        -0.0632714344       -0.1027472566        0.2044337754
  H         0.0827319694        0.5498840292       -0.5411961254
  H        -0.1912080160       -0.9819333376       -0.2874265916
       3
 i =      49, E =      -17.1917961032
  O        -0.0642413450       -0.1053057052        0.2058367312
  H         0.0828852407        0.5404517176       -0.5367658185
  H        -0.1981806192       -0.9767466141       -0.2798195972
       3
 i =      50, E =      -17.1922886637
  O        -0.0651956582       -0.1079424229        0.2071605741
  H         0.0828828893        0.5302248075       -0.5318122029
  H        -0.2049645749       -0.9694048391       -0.2713769422
       3
 i =      51, E =      -17.1924932051
  O        -0.0661369042       -0.1106466879        0.2084463995
  H         0.0828002688        0.5196972123       -0.5267216731
  H        -0.2115926891       -0.9605709521       -0.2623496437
       3
 i =      52, E =      -17.1922969640
  O        -0.0670667316       -0.1133976040        0.2097432996
  H         0.0827231893        0.5094031752       -0.5219137659
  H        -0.2181277992       -0.9511092325       -0.2530848310
       3
 i =      53, E =      -17.1917077902
  O        -0.0679857836       -0.1161644563        0.2111034909
  H         0.0827396275        0.4998607622       -0.5177915662
  H        -0.2246561649       -0.9420212012       -0.2439978114
       3
 i =      54, E =      -17.1908784534
  O        -0.0688938101       -0.1189090235        0.2125759240
  H         0.0829297031        0.4915101244       -0.5146862760
  H        -0.2312751066       -0.9343455712       -0.2355252775
       3
 i =      55, E =      -17.1900712843
  O        -0.0697901248       -0.1215902936        0.2141990385
  H         0.0833554572        0.4846567564       -0.5128056861
  H        -0.2380746978       -0.9290267914       -0.2280613599
       3
 i =      56, E =      -17.1895609682
  O        -0.0706744007       -0.1241711098        0.2159940155
  H         0.0840525566        0.4794319309       -0.5121984457
  H        -0.2451158879       -0.9267718992       -0.2218867797
       3
 i =      57, E =      -17.1895159948
  O        -0.0715476067       -0.1266251173        0.2179602774
  H         0.0850259360        0.4757800708       -0.5127438269
  H        -0.2524103107       -0.9279301022       -0.2171093198
       3
 i =      58, E =      -17.1899267725
  O        -0.0724127462       -0.1289417541        0.2200747119
  H         0.0862504556        0.4734760816       -0.5141700215
  H        -0.2599082425       -0.9324326811       -0.2136353719
       3
 i =      59, E =      -17.1906256774
  O        -0.0732750931       -0.1311275896        0.2222950482
  H         0.0876762673        0.4721674890       -0.5160959335
  H        -0.2674991634       -0.9398143108       -0.2111834856
       3
 i =      60, E =      -17.1913817134
  O        -0.0741418447       -0.1332038493        0.2245664609
  H         0.0892374124        0.4714305036       -0.5180858549
  H        -0.2750248125       -0.9493073947       -0.2093351422
       3
 i =      61, E =      -17.1920058694
  O        -0.0750213590       -0.1352014607        0.2268295676
  H         0.0908616840        0.4708280179       -0.5197054611
  H        -0.2823002680       -0.9599770337       -0.2076050044
       3
 i =      62, E =      -17.1924103614
  O        -0.0759222664       -0.1371554961        0.2290279707
  H         0.0924800360        0.4699603967       -0.5205704755
  H        -0.2891369516       -0.9708589835       -0.2055102023
       3
 i =      63, E =      -17.1926067344
  O        -0.0768526934       -0.1391004448        0.2311141626
  H         0.0940344651        0.4685043752       -0.5203837251
  H        -0.2953627478       -0.9810737857       -0.2026248231
       3
 i =      64, E =      -17.1926637335
  O        -0.0778197061       -0.1410668915        0.2330534505
  H         0.0954839512        0.4662392418       -0.5189598877
  H        -0.3008370904       -0.9899063695       -0.1986152826
       3
 i =      65, E =      -17.1926397226
  O        -0.0792768056       -0.1439811852        0.2356673107
  H         0.0974371180        0.4618282962       -0.5153001039
  H        -0.3077495562       -1.0004293624       -0.1911367662
       3
 i =      66, E =      -17.1925721875
  O        -0.0807823090       -0.1469683437        0.2381055373
  H         0.0992647162        0.4565054188       -0.5104160909
  H        -0.3137268206       -1.0086303647       -0.1821384704
       3
 i =      67, E =      -17.1924892059
  O        -0.0823404129       -0.1500461083        0.2403752875
  H         0.1009904272        0.4503913632       -0.5045060136
  H        -0.3187378677       -1.0143351112       -0.1715766657
       3
 i =      68, E =      -17.1923660346
  O        -0.0839530479       -0.1532221607        0.2424989964
  H         0.1026615639        0.4437160363       -0.4978813894
  H        -0.3228105244       -1.0176374714       -0.1595352649
       3
 i =      69, E =      -17.1921440566
  O        -0.0856194827       -0.1564928621        0.2445126491
  H         0.1043460335        0.4367977965       -0.4909448011
  H        -0.3260354493       -1.0188990739       -0.1462222932
       3
 i =      70, E =      -17.1917675464
  O        -0.0873358374       -0.1598419178        0.2464630684
  H         0.1061263785        0.4300116505       -0.4841560014
  H        -0.3285683716       -1.0187393114       -0.1319626829
       3
 i =      71, E =      -17.1912273085
  O        -0.0890946282       -0.1632395150        0.2484039890
  H         0.1080905888        0.4237460347       -0.4779861841
  H        -0.3306283558       -1.0180065776       -0.1171819505
       3
 i =      72, E =      -17.1905926432
  O        -0.0908845891       -0.1666429182        0.2503908019
  H         0.1103200553        0.4183508685       -0.4728636012
  H        -0.3324886014       -1.0177178808       -0.1023746627
       3
 i =      73, E =      -17.1900092874
  O        -0.0926911090       -0.1699996705        0.2524741864
  H         0.1128761310        0.4140838310       -0.4691182174
  H        -0.3344559891       -1.0189553669       -0.0880557918
       3
 i =      74, E =      -17.1896483728
  O        -0.0944975593       -0.1732541109        0.2546933647
  H         0.1157878211        0.4110652479       -0.4669365800
  H        -0.3368374773       -1.0227184110       -0.0746995213
       3
 i =      75, E =      -17.1896159057
  O        -0.0962875338       -0.1763566517        0.2570702559
  H         0.1190435578        0.4092523241       -0.4663377411
  H        -0.3398962128       -1.0297502550       -0.0626751594
       3
 i =      76, E =      -17.1898689751
  O        -0.0980475452       -0.1792735746        0.2596060530
  H         0.1225893363        0.4084396295       -0.4671764264
  H        -0.3438068000       -1.0403816636       -0.0521940201
       3
 i =      77, E =      -17.1902029186
  O        -0.0997693564       -0.1819940756        0.2622813713
  H         0.1263337985        0.4082858382       -0.4691721385
  H        -0.3486235745       -1.0544437968       -0.0432835952
       3
 i =      78, E =      -17.1903365931
  O        -0.1014511385       -0.1845320013        0.2650600778
  H         0.1301589294        0.4083597883       -0.4719560909
  H        -0.3542734492       -1.0712847431       -0.0357996779
       3
 i =      79, E =      -17.1900481779
  O        -0.1030971643       -0.1869219886        0.2678956723
  H         0.1339337713        0.4081950728       -0.4751247390
  H        -0.3605756816       -1.0898850483       -0.0294722879
       3
 i =      80, E =      -17.1892728797
  O        -0.1047164072       -0.1892120461        0.2707383944
  H         0.1375283950        0.4073426169       -0.4782897739
  H        -0.3672803990       -1.1090304040       -0.0239678482
       3
 i =      81, E =      -17.1881138495
  O        -0.1063207821       -0.1914555007        0.2735414300
  H         0.1408260998        0.4054139635       -0.4811182666
  H        -0.3741126534       -1.1274858099       -0.0189477828
       3
 i =      82, E =      -17.1867894490
  O        -0.1079236814       -0.1937045375        0.2762654226
  H         0.1437328214        0.4021120930       -0.4833607435
  H        -0.3808109426       -1.1441315095       -0.0141113174
       3
 i =      83, E =      -17.1855600968
  O        -0.1095390647       -0.1960062103        0.2788813911
  H         0.1461836053        0.3972498097       -0.4848678651
  H        -0.3871549933       -1.1580510905       -0.0092201232
       3
 i =      84, E =      -17.1846601510
  O        -0.1111808522       -0.1984006284        0.2813726836
  H         0.1481464104        0.3907574217       -0.4855974947
  H        -0.3929829119       -1.1685801996       -0.0041087461
       3
 i =      85, E =      -17.1842494247
  O        -0.1128619257       -0.2009203025        0.2837365295
  H         0.1496235622        0.3826817069       -0.4856137326
  H        -0.3982005524       -1.1753278600        0.0013133775
       3
 i =      86, E =      -17.1843882614
  O        -0.1145920401       -0.2035892691        0.2859849863
  H         0.1506509660        0.3731776022       -0.4850784947
  H        -0.4027863312       -1.1781816084        0.0070635572
       3
 i =      87, E =      -17.1850331019
  O        -0.1163749659       -0.2064209147        0.2881441070
  H         0.1512949368        0.3624931590       -0.4842352613
  H        -0.4067936471       -1.1773048416        0.0130884447
       3
 i =      88, E =      -17.1860519142
  O        -0.1182065665       -0.2094148102        0.2902504277
  H         0.1516463150        0.3509473385       -0.4833841875
  H        -0.4103512962       -1.1731289278        0.0192671395
       3
 i =      89, E =      -17.1872581667
  O        -0.1200751681       -0.2125542824        0.2923456901
  H         0.1518115964        0.3388998544       -0.4828484174
  H        -0.4136604449       -1.1663361468        0.0254162888
       3
 i =      90, E =      -17.1884559322
  O        -0.1219636004       -0.2158062615        0.2944716643
  H         0.1519012904        0.3267135300       -0.4829331915
  H        -0.4169851274       -1.1578241469        0.0313001762
       3
 i =      91, E =      -17.1894860892
  O        -0.1238515250       -0.2191238366        0.2966658406
  H         0.1520165717        0.3147128887       -0.4838821674
  H        -0.4206324332       -1.1486404044        0.0366494375
       3
 i =      92, E =      -17.1902625984
  O        -0.1257176262       -0.2224514701        0.2989576360
  H         0.1522361623        0.3031460324       -0.4858379701
  H        -0.4249194001       -1.1398788353        0.0411910351
       3
 i =      93, E =      -17.1907844390
  O        -0.1275419996       -0.2257326280        0.3013649040
  H         0.1526058695        0.2921577147       -0.4888151484
  H        -0.4301273122       -1.1325424628        0.0446886337
       3
 i =      94, E =      -17.1911132161
  O        -0.1293088529       -0.2289188087        0.3038912019
  H         0.1531329898        0.2817790164       -0.4926920132
  H        -0.4364504452       -1.1273940895        0.0469868498
       3
 i =      95, E =      -17.1913255169
  O        -0.1310090225       -0.2319778490        0.3065246453
  H         0.1537867481        0.2719347572       -0.4972234722
  H        -0.4439525381       -1.1248328289        0.0480475872
       3
 i =      96, E =      -17.1914696224
  O        -0.1326414831       -0.2348989932        0.3092390131
  H         0.1545045271        0.2624657585       -0.5020717745
  H        -0.4525456812       -1.1248357638        0.0479659407
       3
 i =      97, E =      -17.1915549858
  O        -0.1342132900       -0.2376931927        0.3119971343
  H         0.1552023647        0.2531603892       -0.5068482082
  H        -0.4619998315       -1.1269844984        0.0469593289
       3
 i =      98, E =      -17.1915757666
  O        -0.1357380293       -0.2403889657        0.3147558517
  H         0.1557875807        0.2437890603       -0.5111577415
  H        -0.4719795006       -1.1305652000        0.0453336699
       3
 i =      99, E =      -17.1915432166
  O        -0.1372334118       -0.2430256886        0.3174714467
  H         0.1561714710        0.2341361985       -0.5146400323
  H        -0.4820944234       -1.1347070286        0.0434381917
       3
 i =     100, E =      -17.1915001786
  O        -0.1387187896       -0.2456465502        0.3201044871
  H         0.1562805716        0.2240262346       -0.5170029006
  H        -0.4919491797       -1.1385201601        0.0416215610
