       3
 i =        1, E =       -17.2173437267
  O         7.1382855212        7.4751116718        7.0860777786
  H         7.5032108596        8.0644744349        6.3352750052
  H         7.7847521059        7.8245960209        7.7633256574
       3
 i =        2, E =       -17.2217494017
  O         7.1876247869        7.5321106919        7.0799769781
  H         7.4617569205        8.0392820997        6.3016854510
  H         7.7737713034        7.8014629295        7.8030474033
       3
 i =        3, E =       -17.2218767386
  O         7.1786879307        7.5263391980        7.0816214310
  H         7.4667463084        8.0405941296        6.3103265384
  H         7.7763564150        7.8065524093        7.7946109388
       3
 i =        4, E =       -17.2218812108
  O         7.1764929763        7.5272575093        7.0826273464
  H         7.4678014794        8.0409289314        6.3119947287
  H         7.7763382150        7.8070188757        7.7932972306
       3
 i =        5, E =       -17.2218851229
  O         7.1724276526        7.5305724573        7.0844959508
  H         7.4685082533        8.0410332273        6.3134851343
  H         7.7761529261        7.8072269626        7.7923218213
       3
 i =        6, E =       -17.2218865888
  O         7.1678031408        7.5347487723        7.0862239054
  H         7.4682800931        8.0407365865        6.3139557096
  H         7.7756518893        7.8069341141        7.7919909820
       3
 i =        7, E =       -17.2218881328
  O         7.1684668484        7.5344735608        7.0857724260
  H         7.4674807610        8.0404288469        6.3130592187
  H         7.7754004098        7.8065064813        7.7926523975
       3
 i =        8, E =       -17.2218887988
  O         7.1678348653        7.5346765051        7.0855075783
  H         7.4664512919        8.0399422587        6.3122150111
  H         7.7747825115        7.8058866458        7.7930678485
       3
 i =        9, E =       -17.2218892357
  O         7.1668697067        7.5344576279        7.0851619604
  H         7.4655478216        8.0394499695        6.3117052983
  H         7.7739021714        7.8052483656        7.7930382736
       3
 i =       10, E =       -17.2218933902
  O         7.1606142617        7.5314643495        7.0826266769
  H         7.4596367038        8.0360386645        6.3089054964
  H         7.7674244698        7.8008199134        7.7923028053
       3
 i =       11, E =       -17.2184427024
  O         7.0182656358        7.2814643495        7.0518628368
  H         7.3335053318        7.9157248704        6.3549906044
  H         7.5725670486        7.6861027614        7.7350294598
       3
 i =       12, E =       -17.2219687210
  O         7.1454842886        7.5128092387        7.0787559050
  H         7.4452116337        8.0232973205        6.3091232456
  H         7.7477294565        7.7883157698        7.7884344231
       3
 i =       13, E =       -17.2218860334
  O         7.0995435039        7.4714835147        7.0638226276
  H         7.4025397347        7.9906967446        6.3004324648
  H         7.6938921709        7.7530663351        7.7789303976
       3
 i =       14, E =       -17.2220318264
  O         7.1193568414        7.4915560423        7.0681094472
  H         7.4197793967        8.0056191550        6.3009210614
  H         7.7159266398        7.7672311492        7.7834116763
       3
 i =       15, E =       -17.2211330251
  O         7.3567144872        7.7077768443        7.1055041775
  H         7.6184531166        8.1782259021        6.3020040498
  H         7.9659266398        7.9294055310        7.8298555650
       3
 i =       16, E =       -17.2219496314
  O         7.2361631720        7.5971044352        7.0920373494
  H         7.5266437292        8.0908434625        6.3115661581
  H         7.8450820793        7.8527317623        7.8017112100
       3
 i =       17, E =       -17.2215576241
  O         6.9914365784        7.3973405540        7.0495795092
  H         7.3287155244        7.9249710555        6.2989284239
  H         7.5950820793        7.6902690454        7.7549788800
       3
 i =       18, E =       -17.2219249119
  O         7.1010199187        7.4947602285        7.0659731591
  H         7.4170741585        8.0014311989        6.2997761498
  H         7.7074801452        7.7630385156        7.7760489035
       3
 i =       19, E =       -17.2213755488
  O         7.3456272375        7.7012848775        7.1059975384
  H         7.6147717830        8.1689419804        6.3073925241
  H         7.9574801452        7.9249756498        7.8232244326
       3
 i =       20, E =       -17.2218633227
  O         7.1883939148        7.5677998109        7.0808166227
  H         7.4889662215        8.0605836974        6.3028279237
  H         7.7972635968        7.8207660170        7.7924097712
       3
 i =       21, E =       -17.2219127078
  O         7.1990012608        7.5836921557        7.0839514257
  H         7.5028612184        8.0711902778        6.3036843508
  H         7.8133215861        7.8315166306        7.7932502202
       3
 i =       22, E =       -17.2205294864
  O         7.4490012608        7.7041307128        7.1293197329
  H         7.6654510014        8.1902849667        6.3296236350
  H         8.0161459181        7.9622942488        7.8461116949
       3
 i =       23, E =       -17.2217822578
  O         7.2650338668        7.6274042974        7.0993238093
  H         7.5551309783        8.1082042944        6.3118889845
  H         7.8800422060        7.8758859463        7.8056821353
       3
 i =       24, E =       -17.2218926880
  O         7.1894107544        7.6007238295        7.0876279000
  H         7.5163448808        8.0769824050        6.3047683024
  H         7.8234135106        7.8385453717        7.7863561480
       3
 i =       25, E =       -17.2219581655
  O         7.2287331756        7.6137001817        7.0947645206
  H         7.5373709956        8.0924501036        6.3103016897
  H         7.8535292648        7.8584954599        7.7957188792
       3
 i =       26, E =       -17.2220069906
  O         7.2244487357        7.5888364599        7.0935319470
  H         7.5212589380        8.0783088516        6.3132900529
  H         7.8368855020        7.8466292495        7.7977224726
       3
 i =       27, E =       -17.2220196134
  O         7.2110264280        7.5949104558        7.0939300107
  H         7.5223476674        8.0780308408        6.3120656057
  H         7.8347463243        7.8456658906        7.7934902740
       3
 i =       28, E =       -17.2220592113
  O         7.2243420365        7.6010003484        7.0994162804
  H         7.5330336588        8.0834949078        6.3152998915
  H         7.8491967297        7.8547317985        7.7973537121
       3
 i =       29, E =       -17.2221006604
  O         7.2303680958        7.5956248606        7.1060349104
  H         7.5354378809        8.0803205282        6.3218386142
  H         7.8547443531        7.8579140244        7.8010942395
       3
 i =       30, E =       -17.2221469722
  O         7.2317535169        7.5890791818        7.1212193377
  H         7.5403645769        8.0725793371        6.3361529445
  H         7.8637585689        7.8636913445        7.8059520620
       3
 i =       31, E =       -17.2221762791
  O         7.2243135350        7.5904091624        7.1193817652
  H         7.5369719689        8.0717527342        6.3343729728
  H         7.8581425316        7.8606799910        7.8042004188
       3
 i =       32, E =       -17.2221907381
  O         7.2233685188        7.5952865179        7.1223814422
  H         7.5387961587        8.0733254972        6.3358427440
  H         7.8600232967        7.8629860762        7.8057707026
       3
 i =       33, E =       -17.2222193884
  O         7.2214080594        7.5939620826        7.1250379108
  H         7.5341788931        8.0715755243        6.3372883840
  H         7.8558878821        7.8616683037        7.8098257632
       3
 i =       34, E =       -17.2222543206
  O         7.2224881304        7.5924571717        7.1297354555
  H         7.5219683013        8.0700365774        6.3392032190
  H         7.8476055635        7.8599694138        7.8219200157
       3
 i =       35, E =       -17.2222553373
  O         7.2217922517        7.5921892492        7.1301609739
  H         7.5229225837        8.0693679028        6.3402093419
  H         7.8488678075        7.8605338189        7.8208964994
       3
 i =       36, E =       -17.2222554666
  O         7.2219600839        7.5924410489        7.1293256909
  H         7.5232075900        8.0698233892        6.3395052580
  H         7.8488466771        7.8604069849        7.8204433975
       3
 i =       37, E =       -17.2222555187
  O         7.2220225852        7.5923856213        7.1296519114
  H         7.5231524995        8.0697681597        6.3397391177
  H         7.8487684603        7.8604659686        7.8208287837
       3
 i =       38, E =       -17.2222555187
  O         7.2220225852        7.5923856213        7.1296519114
  H         7.5231524995        8.0697681597        6.3397391177
  H         7.8487684603        7.8604659686        7.8208287837
