      40
 i =        1, E =      -225.4762241224
  O        -1.1317555303       10.0991882610        4.5139015854
  O         1.8689258299       10.5374081029        3.7778972325
  C         2.7088787234       10.2225990484        4.6932110100
  C         4.1789344302        9.9623779976        1.0253538331
  N         2.9034375434       10.6905609357        1.2675886768
  H         3.9910006037        8.8757987066        1.1445695164
  H        -0.1872574482       10.2650187683        1.7895444473
  H         2.5552513368       10.5700919410        2.2822521149
  H         2.1328543712       10.3663186469        0.6083668031
  H         3.0398444410       11.7173928924        1.0970169819
  O         0.2625619031        4.1127837810        2.9889637163
  O         3.8108551949        1.3756676681        0.4437745095
  O         2.4287552859        7.3610378831        1.9756891229
  O         2.3697047687        4.5506662874        3.7247840642
  O         0.8089926887        0.9364879621        1.1806367956
  O         0.3219680693        6.9235952207        1.2384986730
  C         1.5298174353        4.2372885077        2.8089152153
  C        -0.0297154679        1.2508197435        0.2643420600
  C         1.1612928733        7.2370077435        2.1547921865
  C         2.0781649914        3.9790564174        1.3991372545
  C        -1.4987039167        1.5079625005        3.9316211521
  C         0.6111372069        7.4972450439        3.5634479721
  N         3.3571039388        4.7014617247        1.1580659632
  N        -0.2216282639        0.7819803758        3.6912338923
  N        -0.6661929197        6.7722891124        3.8050943194
  H         2.2608135263        2.8920511416        1.2750795282
  H        -1.3131209953        2.5945887327        3.8086353591
  H         0.4249304418        8.5841199234        3.6831394630
  H         1.3376700844        4.2885585376        0.6361992739
  H         2.8682367002        1.2007509990        3.1685068865
  H         1.3514669672        7.1928967923        4.3286367801
  H         3.7052793152        4.5791213495        0.1433005116
  H         0.1266971376        0.9027582348        2.6764870872
  H        -1.0140186665        6.8936960802        4.8199841369
  H         4.1267506140        4.3761884648        1.8185694488
  H         0.5482982339        1.1077956870        4.3507067733
  H        -1.4367110487        7.0971060535        3.1454217233
  H         3.2242254119        5.7288548831        1.3253332229
  H        -0.3564987917       -0.2449868109        3.8616950706
  H        -0.5322872672        5.7451538695        3.6370379728
      40
 i =        2, E =      -225.4766387635
  O        -1.1325297894       10.1067463635        4.5289762310
  O         1.8809293099       10.5441573073        3.7921783122
  C         2.7224540038       10.2304975966        4.7073424938
  C         4.1927726012        9.9700670285        1.0286863180
  N         2.9131884010       10.6977394197        1.2715368329
  H         4.0042490450        8.8824041321        1.1483875444
  H        -0.1867459139       10.2723488537        1.7944354000
  H         2.5656317304       10.5777584150        2.2891207342
  H         2.1407891117       10.3740532821        0.6111111793
  H         3.0500999713       11.7256382002        1.1007176764
  O         0.2691449157        4.1161421501        2.9984069970
  O         3.8252053401        1.3762215828        0.4449650608
  O         2.4359677183        7.3660387326        1.9824872472
  O         2.3790636151        4.5532770421        3.7350308140
  O         0.8106001720        0.9379713692        1.1827258820
  O         0.3264239637        6.9292157783        1.2444979426
  C         1.5374867186        4.2406600805        2.8194994141
  C        -0.0296469882        1.2513147037        0.2666357415
  C         1.1674211258        7.2420365032        2.1606309098
  C         2.0857861090        3.9825146138        1.4037948309
  C        -1.4989939383        1.5085544963        3.9446522089
  C         0.6172151574        7.5020653355        3.5751425560
  N         3.3689340453        4.7043363708        1.1619404143
  N        -0.2177475542        0.7830819494        3.7036300669
  N        -0.6642310767        6.7776689698        3.8174760443
  H         2.2690140401        2.8943811992        1.2794015944
  H        -1.3126969310        2.5962056452        3.8213527383
  H         0.4305227338        8.5900985686        3.6952494697
  H         1.3433160956        4.2914212094        0.6391870641
  H         2.8814690467        1.2018590583        3.1799002062
  H         1.3596454345        7.1981839889        4.3419029958
  H         3.7163414582        4.5826090764        0.1445839806
  H         0.1299202526        0.9033894309        2.6859763910
  H        -1.0113028474        6.8985594563        4.8351190519
  H         4.1401747207        4.3796791754        1.8236395094
  H         0.5540412343        1.1083543835        4.3642859470
  H        -1.4363969845        7.1018898086        3.1566294167
  H         3.2354958906        5.7326879176        1.3296850518
  H        -0.3530427148       -0.2449291920        3.8743520875
  H        -0.5296672375        5.7495286313        3.6490712299
      40
 i =        3, E =      -225.4769053655
  O        -1.1345477820       10.1146035401        4.5405914257
  O         1.8914588305       10.5507557714        3.8038386824
  C         2.7328882915       10.2383177722        4.7188653542
  C         4.2033653237        9.9779348831        1.0303983165
  N         2.9206718322       10.7049342536        1.2747315831
  H         4.0146159605        8.8896332522        1.1511593561
  H        -0.1874774755       10.2796722233        1.7969937815
  H         2.5740186874       10.5854779065        2.2930750277
  H         2.1479596476       10.3819874774        0.6140475992
  H         3.0579044809       11.7333442454        1.1036302709
  O         0.2755676505        4.1197405169        3.0052915087
  O         3.8376609949        1.3765402965        0.4456355301
  O         2.4402214403        7.3708563591        1.9878977678
  O         2.3852156176        4.5557004829        3.7419443668
  O         0.8106318543        0.9396651872        1.1835011202
  O         0.3310590598        6.9350970931        1.2499253117
  C         1.5435238949        4.2440350706        2.8266552224
  C        -0.0295527067        1.2518799084        0.2675397661
  C         1.1720811546        7.2470785064        2.1658150781
  C         2.0917979061        3.9860571998        1.4081067685
  C        -1.4990470440        1.5090223826        3.9553778675
  C         0.6218651736        7.5068604622        3.5832100190
  N         3.3779958689        4.7072160512        1.1647292801
  N        -0.2146972480        0.7842359293        3.7128234883
  N        -0.6626244984        6.7830848656        3.8270279935
  H         2.2752195994        2.8973205898        1.2828365417
  H        -1.3124637389        2.5972690908        3.8311588543
  H         0.4350360571        8.5955052422        3.7042915214
  H         1.3487892117        4.2942492247        0.6425537271
  H         2.8928240431        1.2030210943        3.1896277664
  H         1.3648982270        7.2035476296        4.3507955561
  H         3.7245349886        4.5861211222        0.1467340646
  H         0.1320472660        0.9040134538        2.6944076968
  H        -1.0087910276        6.9034389665        4.8453694194
  H         4.1495214030        4.3833240623        1.8265976645
  H         0.5574588393        1.1087586143        4.3736966516
  H        -1.4350801428        7.1065569422        3.1659699824
  H         3.2443217064        5.7359904835        1.3328865790
  H        -0.3502230810       -0.2442963436        3.8838281903
  H        -0.5276862493        5.7544947115        3.6582801599
      40
 i =        4, E =      -225.4772592140
  O        -1.1378353934       10.1287957430        4.5571635036
  O         1.9087372501       10.5625357454        3.8208348325
  C         2.7486228737       10.2521059189        4.7362407468
  C         4.2185693118        9.9919262626        1.0317591002
  N         2.9325889526       10.7178473112        1.2790517125
  H         4.0304157956        8.9033299234        1.1546935618
  H        -0.1899724489       10.2927790209        1.7986804587
  H         2.5873501988       10.5990852641        2.2968309255
  H         2.1600766561       10.3961703258        0.6193537508
  H         3.0694727957       11.7463428375        1.1078366440
  O         0.2863965582        4.1263027043        3.0141302441
  O         3.8571103173        1.3769310418        0.4459549311
  O         2.4460249001        7.3792837414        1.9960257228
  O         2.3940824136        4.5599830902        3.7505619244
  O         0.8098540493        0.9426774781        1.1837299588
  O         0.3390135943        6.9455986078        1.2583303797
  C         1.5533810919        4.2500796252        2.8350843625
  C        -0.0289529913        1.2529164856        0.2673452069
  C         1.1788874866        7.2559900724        2.1743569641
  C         2.1016113400        3.9922978237        1.4150356561
  C        -1.4978112929        1.5098694352        3.9712328703
  C         0.6287042784        7.5154633695        3.5933435092
  N         3.3908998587        4.7124446271        1.1687108668
  N        -0.2102332846        0.7861854261        3.7256258169
  N        -0.6589251425        6.7926273560        3.8401012450
  H         2.2844212631        2.9033511321        1.2879305618
  H        -1.3117491580        2.5983751700        3.8450813380
  H         0.4425584493        8.6043161738        3.7164800260
  H         1.3586569164        4.2993459460        0.6489929421
  H         2.9118343536        1.2050264691        3.2048600547
  H         1.3717451013        7.2130227186        4.3612109320
  H         3.7362089205        4.5922373229        0.1513175850
  H         0.1350520690        0.9052555867        2.7077505175
  H        -1.0037695852        6.9122450874        4.8578579409
  H         4.1623328956        4.3898445273        1.8293973150
  H         0.5618126393        1.1094149512        4.3854155587
  H        -1.4312591665        7.1148097619        3.1801172509
  H         3.2578029039        5.7412268511        1.3371555769
  H        -0.3452588943       -0.2424588464        3.8967277291
  H        -0.5243078202        5.7640025097        3.6711522371
      40
 i =        5, E =      -225.4776005813
  O        -1.1394628324       10.1451124469        4.5722177540
  O         1.9267650368       10.5763187955        3.8357156329
  C         2.7648787724       10.2677204336        4.7523367391
  C         4.2323071475       10.0078105184        1.0319394882
  N         2.9455638527       10.7326908144        1.2822616157
  H         4.0461470365        8.9196810118        1.1571695855
  H        -0.1936339965       10.3079973434        1.7977649826
  H         2.6015575637       10.6143031231        2.2981412621
  H         2.1732314100       10.4122346234        0.6251673694
  H         3.0808076395       11.7607277190        1.1115198140
  O         0.2985145709        4.1338796274        3.0203501971
  O         3.8763286777        1.3772812001        0.4450964126
  O         2.4516451438        7.3888193112        2.0040013488
  O         2.4034379663        4.5649917804        3.7567589896
  O         0.8094422426        0.9458694866        1.1831635114
  O         0.3475233545        6.9574751026        1.2663062492
  C         1.5641971407        4.2570451478        2.8405982839
  C        -0.0279076360        1.2540935595        0.2656635294
  C         1.1857600339        7.2660623462        2.1829714939
  C         2.1126090367        3.9993043415        1.4217806224
  C        -1.4941003655        1.5109216752        3.9854849686
  C         0.6354147442        7.5253902079        3.6008120877
  N         3.4024856416        4.7185175527        1.1724317266
  N        -0.2058041068        0.7882940019        3.7367448190
  N        -0.6528691528        6.8034309079        3.8506161248
  H         2.2935128418        2.9108885675        1.2927359718
  H        -1.3099439695        2.5989682181        3.8573176770
  H         0.4512414912        8.6136994485        3.7261937542
  H         1.3701606181        4.3054154997        0.6566368365
  H         2.9330054537        1.2070673426        3.2198881166
  H         1.3779884200        7.2235768717        4.3675705056
  H         3.7467936971        4.5989020484        0.1568892913
  H         0.1381534301        0.9069826687        2.7207369118
  H        -0.9966259067        6.9225901006        4.8664987082
  H         4.1739256019        4.3971307938        1.8303193345
  H         0.5661244774        1.1102846296        4.3938077196
  H        -1.4251680913        7.1243530148        3.1933285625
  H         3.2712642289        5.7468410013        1.3406028378
  H        -0.3390694280       -0.2399175201        3.9073454473
  H        -0.5198737567        5.7752534474        3.6820425261
      40
 i =        6, E =      -225.4778485534
  O        -1.1380484452       10.1593359172        4.5818957099
  O         1.9410695771       10.5887485053        3.8441686643
  C         2.7784013291       10.2812449552        4.7617094173
  C         4.2411593035       10.0214611525        1.0310967926
  N         2.9565278824       10.7456775422        1.2832432892
  H         4.0578349367        8.9341924104        1.1577766226
  H        -0.1970855018       10.3216621341        1.7946200759
  H         2.6133970152       10.6270253810        2.2970551730
  H         2.1838372367       10.4258399772        0.6295354676
  H         3.0893709660       11.7731838223        1.1135000962
  O         0.3081375843        4.1404575986        3.0217882887
  O         3.8896905338        1.3775619960        0.4428200149
  O         2.4569557728        7.3970601317        2.0099398027
  O         2.4120837584        4.5697316859        3.7591103252
  O         0.8100097471        0.9482135553        1.1820342772
  O         0.3538961159        6.9673616734        1.2711863062
  C         1.5737003638        4.2631764138        2.8420700113
  C        -0.0265315673        1.2549999103        0.2637055986
  C         1.1912303044        7.2746710972        2.1887388169
  C         2.1223122956        4.0052404678        1.4262010225
  C        -1.4882289559        1.5119559244        3.9938285067
  C         0.6406715203        7.5341163106        3.6036703323
  N         3.4100335786        4.7239250185        1.1750069118
  N        -0.2020664715        0.7899913051        3.7431808606
  N        -0.6454848108        6.8126783351        3.8553595174
  H         2.3005342837        2.9176903107        1.2959736006
  H        -1.3068302268        2.5991887163        3.8644661732
  H         0.4592278709        8.6215452886        3.7305464653
  H         1.3802651147        4.3111519142        0.6631820857
  H         2.9512214941        1.2083707819        3.2303078644
  H         1.3828580970        7.2322508816        4.3681625910
  H         3.7535880913        4.6041987046        0.1614340707
  H         0.1409128486        0.9089481313        2.7292137278
  H        -0.9884672463        6.9320136940        4.8692238840
  H         4.1819419123        4.4030958383        1.8293714347
  H         0.5702375894        1.1113570126        4.3967490992
  H        -1.4182395790        7.1329440178        3.2015450411
  H         3.2812988942        5.7517647767        1.3423605452
  H        -0.3328776059       -0.2377139150        3.9127646089
  H        -0.5148390234        5.7849934670        3.6877045997
      40
 i =        7, E =      -225.4780275372
  O        -1.1336353362       10.1709772191        4.5871943587
  O         1.9515827171       10.5994732922        3.8470301222
  C         2.7894890509       10.2923121384        4.7647793519
  C         4.2460561483       10.0324015214        1.0297319296
  N         2.9648958857       10.7564375836        1.2825104473
  H         4.0655311987        8.9458498871        1.1569675219
  H        -0.1995834930       10.3334690167        1.7906342101
  H         2.6228045870       10.6368281198        2.2950551990
  H         2.1914152292       10.4364437455        0.6320279521
  H         3.0955786722       11.7837746822        1.1139161012
  O         0.3152247283        4.1458257961        3.0194732897
  O         3.8975514361        1.3777654801        0.4394348921
  O         2.4621013686        7.4037354298        2.0141935792
  O         2.4202496236        4.5741248797        3.7588790658
  O         0.8118129765        0.9495337913        1.1809993051
  O         0.3579892069        6.9748808846        1.2731400783
  C         1.5813738519        4.2682562292        2.8414536790
  C        -0.0254283486        1.2556537604        0.2624311778
  C         1.1957910247        7.2815557373        2.1911232820
  C         2.1303047034        4.0098997420        1.4283924853
  C        -1.4810327414        1.5129858026        3.9971261906
  C         0.6449487009        7.5413834280        3.6032469689
  N         3.4145731336        4.7285536050        1.1765650828
  N        -0.1983714517        0.7911622847        3.7457844602
  N        -0.6377305933        6.8200189096        3.8555978784
  H         2.3058535680        2.9230034271        1.2978676686
  H        -1.3023904365        2.5995635288        3.8674630110
  H         0.4662186372        8.6281413126        3.7307002868
  H         1.3882640122        4.3165071193        0.6679478634
  H         2.9658205557        1.2087566089        3.2361563902
  H         1.3871321566        7.2386438267        4.3650966998
  H         3.7570703709        4.6079346389        0.1642041358
  H         0.1434780412        0.9111069980        2.7331232313
  H        -0.9797074193        6.9402429220        4.8682151760
  H         4.1873002082        4.4074407801        1.8276937666
  H         0.5747398551        1.1127149968        4.3961041418
  H        -1.4113232060        7.1404259938        3.2050418759
  H         3.2879356450        5.7562578157        1.3429613301
  H        -0.3270136438       -0.2363598400        3.9142481744
  H        -0.5091667855        5.7924804222        3.6890083963
      40
 i =        8, E =      -225.4781662337
  O        -1.1273796012       10.1810331145        4.5902957791
  O         1.9598589909       10.6091883562        3.8467474754
  C         2.7992447153       10.3018775563        4.7639666120
  C         4.2490758028       10.0415474422        1.0282516706
  N         2.9709500119       10.7659276857        1.2810507071
  H         4.0705454346        8.9552277382        1.1554939771
  H        -0.2010143174       10.3443115442        1.7870328467
  H         2.6306115933       10.6447430750        2.2935212142
  H         2.1966876617       10.4450369137        0.6329489993
  H         3.1005695939       11.7935270091        1.1133389974
  O         0.3205906795        4.1504814665        3.0154256211
  O         3.9019509194        1.3778792211        0.4355323888
  O         2.4672776063        7.4093579383        2.0175565441
  O         2.4279991118        4.5783807783        3.7578506316
  O         0.8142285695        0.9501416871        1.1804006420
  O         0.3607664115        6.9808288025        1.2732375069
  C         1.5877425887        4.2726635199        2.8407954715
  C        -0.0245569846        1.2561234471        0.2623781570
  C         1.1999401972        7.2873650219        2.1909324573
  C         2.1367855167        4.0136826281        1.4293290141
  C        -1.4735949928        1.5141037185        3.9978230778
  C         0.6490464038        7.5478016889        3.6014357130
  N         3.4180568333        4.7328197475        1.1775306494
  N        -0.1940005125        0.7918858578        3.7464591986
  N        -0.6305746151        6.8260220938        3.8537762525
  H         2.3103979093        2.9269150277        1.2990774206
  H        -1.2969395208        2.6005043983        3.8684265452
  H         0.4722945407        8.6344114825        3.7288490343
  H         1.3944689993        4.3218354306        0.6710737095
  H         2.9776815770        1.2083494956        3.2390288505
  H         1.3915099695        7.2433944535        4.3610695716
  H         3.7586641446        4.6106351464        0.1652184042
  H         0.1460198641        0.9134356009        2.7339085362
  H        -0.9707575489        6.9477723116        4.8663129833
  H         4.1914938723        4.4106547616        1.8263384943
  H         0.5798845641        1.1143651688        4.3943998168
  H        -1.4049216107        7.1473284890        3.2055966136
  H         3.2922965697        5.7607952484        1.3432279928
  H        -0.3216211053       -0.2358877963        3.9140778060
  H        -0.5029528975        5.7982241089        3.6879825989
      40
 i =        9, E =      -225.4782340665
  O        -1.1201047201       10.1917395652        4.5934213343
  O         1.9683914000       10.6196478601        3.8456929890
  C         2.8093906081       10.3119931874        4.7620404367
  C         4.2521991596       10.0509690588        1.0267768971
  N         2.9757850796       10.7761383424        1.2796558752
  H         4.0746383131        8.9643329997        1.1538886334
  H        -0.2017918186       10.3562412807        1.7842389418
  H         2.6382994471       10.6528635392        2.2931756158
  H         2.2010833914       10.4537758654        0.6329738691
  H         3.1057400898       11.8043292079        1.1123212872
  O         0.3257039378        4.1555164218        3.0112819146
  O         3.9055333029        1.3778531005        0.4314236422
  O         2.4728405815        7.4150774716        2.0209729105
  O         2.4357534372        4.5831316117        3.7575389321
  O         0.8166190580        0.9504906014        1.1805015101
  O         0.3636763709        6.9868024574        1.2725645925
  C         1.5938984903        4.2772500048        2.8412633966
  C        -0.0238924805        1.2566211343        0.2633605785
  C         1.2044309475        7.2934958981        2.1895680977
  C         2.1427131868        4.0174913459        1.4301803633
  C        -1.4660799833        1.5154732610        3.9984296672
  C         0.6538396206        7.5547005246        3.5996705572
  N         3.4222821430        4.7375503288        1.1783759377
  N        -0.1882540135        0.7924058158        3.7469991567
  N        -0.6240102431        6.8320704516        3.8520263450
  H         2.3153535987        2.9302968328        1.3003729867
  H        -1.2904244022        2.6022304659        3.8694751685
  H         0.4781151121        8.6417156228        3.7268437768
  H         1.4000897589        4.3279868675        0.6733642058
  H         2.9890169178        1.2073642667        3.2410667300
  H         1.3966221045        7.2478451763        4.3578378786
  H         3.7598388573        4.6132708139        0.1650119936
  H         0.1488502126        0.9160696974        2.7334483887
  H        -0.9612478724        6.9558759949        4.8655776219
  H         4.1960215383        4.4137475119        1.8258602802
  H         0.5860491290        1.1163801897        4.3935514104
  H        -1.3987098331        7.1548692721        3.2052259240
  H         3.2959324833        5.7660917706        1.3438883723
  H        -0.3162880238       -0.2359512724        3.9143001341
  H        -0.4958870116        5.8037190552        3.6865012418
      40
 i =       10, E =      -225.4783416344
  O        -1.1128962447       10.2056064369        4.5984561520
  O         1.9793533262       10.6320012419        3.8461336539
  C         2.8211468780       10.3243651832        4.7619970202
  C         4.2569624956       10.0624769531        1.0254772488
  N         2.9806811293       10.7886248470        1.2790419553
  H         4.0794713337        8.9751322459        1.1526665900
  H        -0.2025435377       10.3708212082        1.7824406153
  H         2.6470162083       10.6630913430        2.2943946109
  H         2.2059843563       10.4646205929        0.6329422826
  H         3.1121664120       11.8174883454        1.1114704494
  O         0.3317580388        4.1625346237        3.0087288168
  O         3.9106958320        1.3776761395        0.4276238362
  O         2.4789691423        7.4219211926        2.0251339433
  O         2.4435145382        4.5885832898        3.7592612724
  O         0.8181596769        0.9518727462        1.1814170530
  O         0.3680863626        6.9950269399        1.2722499582
  C         1.6007667648        4.2827370978        2.8435236591
  C        -0.0232796458        1.2573267807        0.2648333478
  C         1.2097198023        7.3011376488        2.1887656505
  C         2.1490681489        4.0221545922        1.4320019832
  C        -1.4586790936        1.5171503400        4.0012214613
  C         0.6597131088        7.5631268179        3.5993143659
  N         3.4284683185        4.7433086071        1.1795739354
  N        -0.1810704695        0.7930617908        3.7491240257
  N        -0.6179118465        6.8394588958        3.8522835659
  H         2.3216265609        2.9341639310        1.3024507074
  H        -1.2831474629        2.6046527040        3.8725563021
  H         0.4841561528        8.6509196921        3.7264300043
  H         1.4063450988        4.3355054995        0.6757800751
  H         3.0018018676        1.2061523630        3.2444662776
  H         1.4026291863        7.2532892800        4.3568234469
  H         3.7620257515        4.6168050390        0.1643751904
  H         0.1521589592        0.9189832709        2.7337780339
  H        -0.9512320240        6.9654830769        4.8676386227
  H         4.2020507802        4.4177201172        1.8265575383
  H         0.5931926512        1.1186718597        4.3951199307
  H        -1.3924944534        7.1639236647        3.2060222318
  H         3.3003364932        5.7724749988        1.3455292748
  H        -0.3107401424       -0.2359770510        3.9167247058
  H        -0.4880604757        5.8104914983        3.6864005897
      40
 i =       11, E =      -225.4784328700
  O        -1.1077307619       10.2183392738        4.6027698157
  O         1.9890071073       10.6425849357        3.8468303066
  C         2.8301104072       10.3352522012        4.7631910462
  C         4.2608278186       10.0725826517        1.0246252758
  N         2.9835291302       10.7994976025        1.2791510850
  H         4.0825337924        8.9844716509        1.1519082616
  H        -0.2031741726       10.3837056787        1.7818745896
  H         2.6533249916       10.6723788098        2.2964967934
  H         2.2092313850       10.4743224790        0.6326414354
  H         3.1172085930       11.8287819673        1.1107330311
  O         0.3363537069        4.1692843267        3.0082693522
  O         3.9148163132        1.3771898224        0.4254314509
  O         2.4834093438        7.4275680611        2.0281394847
  O         2.4479336150        4.5931610957        3.7621948461
  O         0.8179585290        0.9535256640        1.1831415868
  O         0.3727038707        7.0026800555        1.2716738879
  C         1.6057174421        4.2874838976        2.8461384325
  C        -0.0230425248        1.2581515248        0.2659745964
  C         1.2139396173        7.3080790018        2.1886667569
  C         2.1535392013        4.0262499668        1.4339375655
  C        -1.4534348988        1.5185877629        4.0045221570
  C         0.6643807866        7.5704711660        3.5998706523
  N         3.4338807361        4.7482557508        1.1805516730
  N        -0.1748918973        0.7937167545        3.7514685933
  N        -0.6141965457        6.8460084697        3.8537792616
  H         2.3269156079        2.9374874185        1.3044971816
  H        -1.2771670031        2.6069016040        3.8760978991
  H         0.4880901394        8.6590611889        3.7269763960
  H         1.4110676841        4.3421993942        0.6774521137
  H         3.0113877991        1.2049800125        3.2475847592
  H         1.4070754341        7.2579626849        4.3575492255
  H         3.7639064892        4.6202358176        0.1633398457
  H         0.1548536003        0.9212189058        2.7341896664
  H        -0.9439964444        6.9735926309        4.8710937726
  H         4.2069699016        4.4214252515        1.8279882735
  H         0.5989267937        1.1204815079        4.3979272215
  H        -1.3882829621        7.1716726833        3.2070453851
  H         3.3033943965        5.7777938705        1.3474992030
  H        -0.3068879300       -0.2357438968        3.9199994085
  H        -0.4819724062        5.8166682087        3.6869298933
      40
 i =       12, E =      -225.4785345006
  O        -1.1027554044       10.2338286373        4.6068554988
  O         2.0001184664       10.6546234043        3.8473382913
  C         2.8389769668       10.3480526182        4.7654937484
  C         4.2643745366       10.0845123222        1.0238448763
  N         2.9857482757       10.8119517402        1.2795881026
  H         4.0848405246        8.9957110046        1.1511194679
  H        -0.2042398661       10.3986779821        1.7815654284
  H         2.6590868361       10.6837418298        2.2991802072
  H         2.2119843663       10.4860545072        0.6322333596
  H         3.1221379271       11.8413102054        1.1098009424
  O         0.3407314075        4.1777945604        3.0091707463
  O         3.9187892720        1.3762456305        0.4241000102
  O         2.4877176965        7.4337819667        2.0305427037
  O         2.4504205519        4.5982007153        3.7664502466
  O         0.8159625625        0.9560806612        1.1858225794
  O         0.3789104214        7.0122569768        1.2705728356
  C         1.6101992455        4.2930491448        2.8488897578
  C        -0.0229667333        1.2592970946        0.2667811788
  C         1.2182178326        7.3163975303        2.1892032534
  C         2.1579149103        4.0311325832        1.4362477875
  C        -1.4481925266        1.5201537389        4.0084828166
  C         0.6687830255        7.5789380750        3.6008929241
  N         3.4394801475        4.7537502159        1.1815696214
  N        -0.1684305322        0.7947394061        3.7542504271
  N        -0.6110712927        6.8539201486        3.8560206725
  H         2.3326339206        2.9417428828        1.3069306316
  H        -1.2707747099        2.6092060186        3.8804847415
  H         0.4912759612        8.6681940472        3.7279156116
  H         1.4160488374        4.3499267535        0.6792438387
  H         3.0210219530        1.2036942532        3.2512166298
  H         1.4109310180        7.2635094449        4.3589463152
  H         3.7659916821        4.6247708694        0.1620688216
  H         0.1577843750        0.9233367132        2.7347803791
  H        -0.9373272821        6.9825791004        4.8755903823
  H         4.2119889886        4.4261821060        1.8298645495
  H         0.6047785668        1.1221987332        4.4016116045
  H        -1.3845299825        7.1803408647        3.2083883130
  H         3.3061714429        5.7833199927        1.3500211403
  H        -0.3033421487       -0.2347918104        3.9242546336
  H        -0.4759349299        5.8245324648        3.6876775819
      40
 i =       13, E =      -225.4786412206
  O        -1.0976002541       10.2511967808        4.6093916108
  O         2.0117938391       10.6674173072        3.8465886831
  C         2.8474328229       10.3621155720        4.7676335153
  C         4.2668533225       10.0976756243        1.0230186198
  N         2.9874982341       10.8251257424        1.2798074583
  H         4.0861700711        9.0085600931        1.1500156056
  H        -0.2058331971       10.4147356616        1.7808513542
  H         2.6638226958       10.6966926508        2.3014331077
  H         2.2139837204       10.4992919539        0.6317803247
  H         3.1264006859       11.8540622220        1.1084995841
  O         0.3442764300        4.1875699983        3.0106025733
  O         3.9217980576        1.3748382757        0.4235625912
  O         2.4919954881        7.4401616656        2.0317298056
  O         2.4510247305        4.6033657823        3.7709325487
  O         0.8125428114        0.9595085982        1.1891488891
  O         0.3861185340        7.0233508287        1.2685569455
  C         1.6137835101        4.2992518741        2.8508005867
  C        -0.0232959134        1.2606936738        0.2670444294
  C         1.2225563774        7.3255907898        2.1899336200
  C         2.1622395979        4.0365995904        1.4383518803
  C        -1.4426829958        1.5216968090        4.0117620474
  C         0.6723762697        7.5879782839        3.6015156531
  N         3.4444279798        4.7593323159        1.1824744735
  N        -0.1623279844        0.7962116968        3.7565506922
  N        -0.6081697955        6.8628854984        3.8577254074
  H         2.3383271817        2.9470139443        1.3093117951
  H        -1.2642178465        2.6110973018        3.8845100361
  H         0.4936720585        8.6774588834        3.7282488294
  H         1.4211697154        4.3580936304        0.6811368158
  H         3.0303243610        1.2025170361        3.2545747073
  H         1.4138270299        7.2697517812        4.3596075380
  H         3.7680825282        4.6303115952        0.1608799691
  H         0.1609635567        0.9250650169        2.7351176192
  H        -0.9315222430        6.9917793337        4.8793644548
  H         4.2166955100        4.4318692955        1.8314183556
  H         0.6105400021        1.1235840379        4.4046627960
  H        -1.3813134729        7.1892895843        3.2093769409
  H         3.3085419750        5.7884547434        1.3525586874
  H        -0.3000309996       -0.2328799001        3.9282122466
  H        -0.4703160437        5.8339202478        3.6877335801
      40
 i =       14, E =      -225.4787567381
  O        -1.0911648012       10.2709318536        4.6095633180
  O         2.0242058568       10.6814474580        3.8436277654
  C         2.8564949123       10.3780226811        4.7681366335
  C         4.2683051687       10.1125998543        1.0218539211
  N         2.9892229157       10.8394112301        1.2792403684
  H         4.0868043803        9.0236541950        1.1482547359
  H        -0.2079428531       10.4322602601        1.7791798162
  H         2.6678371637       10.7118054102        2.3025678417
  H         2.2152810619       10.5145672171        0.6312185332
  H         3.1301278188       11.8673878314        1.1065459535
  O         0.3468867148        4.1988198955        3.0116005243
  O         3.9234808517        1.3728927839        0.4234454822
  O         2.4971210102        7.4469153224        2.0314627530
  O         2.4506035551        4.6088533830        3.7748481463
  O         0.8082072453        0.9639900456        1.1929283675
  O         0.3941787585        7.0364325282        1.2652195306
  C         1.6165782548        4.3064555783        2.8514645195
  C        -0.0242529674        1.2623259929        0.2670327474
  C         1.2275480741        7.3358889005        2.1900355377
  C         2.1670026211        4.0429037748        1.4399270540
  C        -1.4361922807        1.5232339301        4.0134143340
  C         0.6754253057        7.5978558270        3.6008697410
  N         3.4488102367        4.7651440180        1.1832322092
  N        -0.1562757810        0.7982462474        3.7577318016
  N        -0.6048140682        6.8732756333        3.8577084253
  H         2.3442448700        2.9536373169        1.3113804569
  H        -1.2570041244        2.6124740559        3.8872695805
  H         0.4957730542        8.6870191085        3.7270626181
  H         1.4267589621        4.3668098485        0.6831106514
  H         3.0400387725        1.2015803919        3.2570087822
  H         1.4161847663        7.2770679226        4.3583606307
  H         3.7703817702        4.6371681664        0.1598787034
  H         0.1648584595        0.9263524906        2.7346706306
  H        -0.9260498395        7.0014045129        4.8811096903
  H         4.2215538168        4.4387612089        1.8321172493
  H         0.6169104732        1.1246101896        4.4059289124
  H        -1.3783362863        7.1987496349        3.2093502467
  H         3.3108759968        5.7932977856        1.3547996277
  H        -0.2963569869       -0.2298577981        3.9309455905
  H        -0.4647368422        5.8452377644        3.6862035897
      40
 i =       15, E =      -225.4788682383
  O        -1.0836544599       10.2899813708        4.6071134252
  O         2.0355575313       10.6947284101        3.8387156429
  C         2.8659468522       10.3935655611        4.7658022774
  C         4.2691689993       10.1272107008        1.0202354342
  N         2.9912043335       10.8528008205        1.2775747478
  H         4.0873719998        9.0388604706        1.1459937782
  H        -0.2100392499       10.4484900368        1.7766262526
  H         2.6710128103       10.7270238903        2.3019624810
  H         2.2159092013       10.5297154821        0.6306308465
  H         3.1330691494       11.8795476841        1.1041462639
  O         0.3483036859        4.2096883437        3.0112525396
  O         3.9237314208        1.3706909219        0.4233702737
  O         2.5031284306        7.4531011544        2.0298708216
  O         2.4505148881        4.6139400286        3.7769007962
  O         0.8044470899        0.9688292166        1.1962108061
  O         0.4014434895        7.0495842191        1.2611179158
  C         1.6184380548        4.3137398097        2.8508742938
  C        -0.0259400482        1.2638939996        0.2672193102
  C         1.2331089396        7.3457345518        2.1887260970
  C         2.1718414669        4.0492001318        1.4406547021
  C        -1.4294156057        1.5245355941        4.0128031249
  C         0.6780660272        7.6071413943        3.5984675410
  N         3.4524204402        4.7704040792        1.1837971063
  N        -0.1507936597        0.8005233353        3.7573435566
  N        -0.6009987104        6.8835745801        3.8552359307
  H         2.3497390312        2.9606469258        1.3126027839
  H        -1.2499729137        2.6131537744        3.8877146894
  H         0.4979353013        8.6955488842        3.7241365774
  H         1.4321823384        4.3745752332        0.6847285012
  H         3.0494458076        1.2012800268        3.2576566727
  H         1.4183732899        7.2846673212        4.3548713389
  H         3.7730082978        4.6444452798        0.1593571048
  H         0.1693473454        0.9269368335        2.7332801323
  H        -0.9212727247        7.0100140191        4.8797467656
  H         4.2265758676        4.4458883482        1.8315321225
  H         0.6236557549        1.1251195095        4.4045447669
  H        -1.3758437161        7.2073579248        3.2079786720
  H         3.3134745959        5.7973284637        1.3561658462
  H        -0.2922453783       -0.2263163835        3.9314518579
  H        -0.4597554052        5.8567200832        3.6828934608
      40
 i =       16, E =      -225.4789770226
  O        -1.0743929380       10.3096163580        4.6032126703
  O         2.0472363031       10.7085306696        3.8326981194
  C         2.8777451620       10.4100119294        4.7608800364
  C         4.2710076325       10.1427295419        1.0179108332
  N         2.9942488452       10.8667449784        1.2748377682
  H         4.0891985523        9.0551577458        1.1433513099
  H        -0.2119348206       10.4646624571        1.7734713648
  H         2.6746491466       10.7435152310        2.2999349937
  H         2.2166503116       10.5458552065        0.6300816765
  H         3.1362360122       11.8922825057        1.1013921484
  O         0.3495422168        4.2207220442        3.0094764422
  O         3.9237670581        1.3681926186        0.4229022123
  O         2.5109468687        7.4594302902        2.0277538375
  O         2.4524604433        4.6192343177        3.7772916462
  O         0.8018676248        0.9740703374        1.1988370869
  O         0.4082043366        7.0635320104        1.2567739167
  C         1.6203948527        4.3216632663        2.8499578143
  C        -0.0283753924        1.2654490426        0.2681567828
  C         1.2401374163        7.3559058499        2.1857956687
  C         2.1773998172        4.0559952527        1.4410992736
  C        -1.4219786655        1.5258082540        4.0109335234
  C         0.6816241663        7.6167522995        3.5944742946
  N         3.4566203347        4.7758633401        1.1844933075
  N        -0.1447625756        0.8029950346        3.7561008077
  N        -0.5961156862        6.8944384909        3.8507169532
  H         2.3556237037        2.9682700650        1.3132369955
  H        -1.2424768820        2.6135882957        3.8864106327
  H         0.5012697505        8.7042388451        3.7200168178
  H         1.4381165540        4.3818895880        0.6860524578
  H         3.0603077176        1.2017926678        3.2569692101
  H         1.4216577077        7.2934240537        4.3497937344
  H         3.7767813016        4.6525856524        0.1593511526
  H         0.1750616052        0.9270597050        2.7313539032
  H        -0.9160697300        7.0185714108        4.8759524350
  H         4.2331185302        4.4536441906        1.8299539778
  H         0.6319372236        1.1253797891        4.4011712398
  H        -1.3732343072        7.2160975785        3.2057094089
  H         3.3174565228        5.8015723525        1.3569295334
  H        -0.2867704953       -0.2226011075        3.9303638730
  H        -0.4545416442        5.8687530334        3.6782722758
      40
 i =       17, E =      -225.4790746071
  O        -1.0634670851       10.3309546342        4.5997154338
  O         2.0604378447       10.7239905240        3.8270650040
  C         2.8927955707       10.4283003879        4.7548863968
  C         4.2750426167       10.1600779265        1.0149090896
  N         2.9986271125       10.8826260412        1.2715099079
  H         4.0931313430        9.0731223852        1.1406638407
  H        -0.2134702351       10.4819455533        1.7704611300
  H         2.6797226148       10.7620666967        2.2974346679
  H         2.2181549792       10.5637698131        0.6296081175
  H         3.1403836622       11.9073338581        1.0985439756
  O         0.3517468294        4.2324491702        3.0069852973
  O         3.9248648773        1.3653763570        0.4219016303
  O         2.5206412770        7.4665006659        2.0261111573
  O         2.4572347713        4.6252620674        3.7769955533
  O         0.8005558618        0.9796015618        1.2009542381
  O         0.4149864707        7.0787348130        1.2528518426
  C         1.6234417392        4.3305170062        2.8498772183
  C        -0.0312843308        1.2670672264        0.2700775037
  C         1.2489018346        7.3671085224        2.1818145728
  C         2.1838385958        4.0636176341        1.4420627999
  C        -1.4138969396        1.5273106779        4.0095597812
  C         0.6871848404        7.6275590320        3.5897910329
  N         3.4625073963        4.7823096478        1.1856710137
  N        -0.1372466227        0.8054697123        3.7552486232
  N        -0.5900195189        6.9062703104        3.8455292087
  H         2.3623854287        2.9764818693        1.3138206129
  H        -1.2341223685        2.6143930817        3.8847193731
  H         0.5064986370        8.7143242425        3.7159488599
  H         1.4449483821        4.3893019467        0.6871526389
  H         3.0736960969        1.2031448347        3.2559302562
  H         1.4268770258        7.3039584383        4.3447482801
  H         3.7820528598        4.6617704994        0.1597424690
  H         0.1822116443        0.9271074630        2.7296790024
  H        -0.9095559229        7.0280684283        4.8715384392
  H         4.2418806491        4.4621957525        1.8281965743
  H         0.6423279974        1.1257690723        4.3974946211
  H        -1.3699710255        7.2259525400        3.2034478252
  H         3.3234080146        5.8071668143        1.3576829103
  H        -0.2794514029       -0.2192695321        3.9291354530
  H        -0.4484539514        5.8813977086        3.6734820862
      40
 i =       18, E =      -225.4791609017
  O        -1.0515510967       10.3544366726        4.5977332920
  O         2.0753221724       10.7414725966        3.8228474107
  C         2.9102047204       10.4485731396        4.7494828473
  C         4.2810619506       10.1794241723        1.0115257114
  N         3.0037874176       10.9010061540        1.2681372271
  H         4.0988170507        9.0927234431        1.1381943677
  H        -0.2146449283       10.5007453907        1.7682770531
  H         2.6860808333       10.7827434433        2.2952914946
  H         2.2203975779       10.5835428588        0.6291612074
  H         3.1453081846       11.9254402435        1.0957886931
  O         0.3553543552        4.2451664171        3.0047967964
  O         3.9272346872        1.3621721960        0.4206653646
  O         2.5313368460        7.4743997480        2.0253566806
  O         2.4640449347        4.6322086754        3.7771008745
  O         0.7999601108        0.9852636844        1.2028982202
  O         0.4221677887        7.0951883730        1.2496791314
  C         1.6277836915        4.3401939169        2.8511180751
  C        -0.0342511027        1.2687958235        0.2727208075
  C         1.2587737695        7.3795858207        2.1777073639
  C         2.1906914185        4.0720720959        1.4439750699
  C        -1.4054135046        1.5291953124        4.0098654378
  C         0.6947756826        7.6398986771        3.5853918408
  N         3.4699762027        4.7901309875        1.1874791474
  N        -0.1281420034        0.8077383905        3.7556726407
  N        -0.5830437939        6.9190328990        3.8409467298
  H         2.3697103037        2.9851187739        1.3148108335
  H        -1.2249872552        2.6159289142        3.8837913555
  H         0.5134857758        8.7263349783        3.7129355211
  H         1.4524857079        4.3970438130        0.6880332493
  H         3.0891799118        1.2052776530        3.2552989067
  H         1.4337871233        7.3163846740        4.3411305348
  H         3.7883187313        4.6718961378        0.1603828382
  H         0.1904746008        0.9273420823        2.7288711587
  H        -0.9016506002        7.0389378331        4.8680646263
  H         4.2522444189        4.4714505267        1.8270202786
  H         0.6544144733        1.1265215726        4.3949927322
  H        -1.3658689478        7.2373346913        3.2018513395
  H         3.3308790032        5.8146799690        1.3589399255
  H        -0.2705039543       -0.2167085903        3.9289945538
  H        -0.4414828923        5.8944390045        3.6694440802
      40
 i =       19, E =      -225.4792407772
  O        -1.0398806768       10.3786902091        4.5974537797
  O         2.0904319762       10.7598341147        3.8205187423
  C         2.9274261404       10.4693893546        4.7459299584
  C         4.2875783270       10.1994349616        1.0083013601
  N         3.0086511560       10.9207972029        1.2651937398
  H         4.1050259369        9.1126051689        1.1361309760
  H        -0.2154850866       10.5197656703        1.7673310550
  H         2.6925836772       10.8041027485        2.2938407331
  H         2.2228464938       10.6037869277        0.6286921240
  H         3.1499256133       11.9455241320        1.0933040083
  O         0.3599644404        4.2582361358        3.0037144614
  O         3.9300704762        1.3586741317        0.4196849589
  O         2.5414084806        7.4824454348        2.0253695119
  O         2.4712311005        4.6396313087        3.7781226944
  O         0.7995181674        0.9905990733        1.2047877667
  O         0.4293850248        7.1117123096        1.2474358778
  C         1.6328504845        4.3499170798        2.8534014122
  C        -0.0367916506        1.2705240447        0.2754665393
  C         1.2683067442        7.3925179011        2.1744132199
  C         2.1969975190        4.0807504698        1.4466605789
  C        -1.3970885687        1.5313821305        4.0120171053
  C         0.7033100247        7.6530017335        3.5820792348
  N         3.4776958475        4.7989360228        1.1897985759
  N        -0.1184031781        0.8095325022        3.7575818232
  N        -0.5759024084        6.9317640459        3.8377533622
  H         2.3764096039        2.9935925064        1.3163610754
  H        -1.2158870111        2.6181406243        3.8841063350
  H         0.5213754539        8.7395071797        3.7114760337
  H         1.4598566406        4.4045558229        0.6886111318
  H         3.1047683824        1.2081063558        3.2553447136
  H         1.4412217987        7.3299314460        4.3396697303
  H         3.7943364162        4.6822252225        0.1612517608
  H         0.1989170677        0.9278178699        2.7292840601
  H        -0.8931245157        7.0505253552        4.8662122861
  H         4.2623678140        4.4807299939        1.8268252045
  H         0.6667021595        1.1276395777        4.3943891801
  H        -1.3611238949        7.2495445610        3.2011735902
  H         3.3385789419        5.8237468233        1.3608514514
  H        -0.2608324925       -0.2151952419        3.9304166906
  H        -0.4343814473        5.9068921156        3.6666807624
      40
 i =       20, E =      -225.4793272106
  O        -1.0284814522       10.4038010296        4.5982878081
  O         2.1049957374       10.7789796844        3.8197495381
  C         2.9431979949       10.4906548730        4.7443954973
  C         4.2932456627       10.2200400706        1.0055116864
  N         3.0125043290       10.9419871791        1.2626744303
  H         4.1108440524        9.1327718267        1.1343275710
  H        -0.2160564796       10.5387197943        1.7676388046
  H         2.6983649997       10.8261196546        2.2928113250
  H         2.2249978704       10.6244325113        0.6280800925
  H         3.1533002017       11.9674812076        1.0909367291
  O         0.3650970699        4.2718060224        3.0040140013
  O         3.9322775529        1.3547877295        0.4193397568
  O         2.5502213983        7.4904221370        2.0256682763
  O         2.4777996973        4.6474859038        3.7800778725
  O         0.7988644368        0.9955704911        1.2067226343
  O         0.4364855354        7.1282182011        1.2459100148
  C         1.6381641030        4.3596369052        2.8562266505
  C        -0.0387807284        1.2722023220        0.2779189186
  C         1.2768617706        7.4057914528        2.1722272868
  C         2.2023526999        4.0896334814        1.4497742348
  C        -1.3886909983        1.5338557448        4.0155374918
  C         0.7120650635        7.6667976354        3.5799819389
  N         3.4846454514        4.8087586616        1.1925501774
  N        -0.1084363987        0.8107832859        3.7607788252
  N        -0.5686973452        6.9443500775        3.8358236285
  H         2.3816846993        3.0019853207        1.3185166866
  H        -1.2069915925        2.6209240865        3.8855344711
  H         0.5298283856        8.7536723814        3.7113734536
  H         1.4666345218        4.4116085804        0.6887895019
  H         3.1194276503        1.2118300407        3.2558591334
  H         1.4484880612        7.3447390234        4.3402462701
  H         3.7992623544        4.6927864747        0.1625093912
  H         0.2072714257        0.9284745576        2.7309935991
  H        -0.8842512425        7.0627191261        4.8656126436
  H         4.2710554936        4.4900367010        1.8276373715
  H         0.6785902051        1.1290695879        4.3955962797
  H        -1.3556559537        7.2624806626        3.2011717336
  H         3.3457258954        5.8343268581        1.3634581695
  H        -0.2506119347       -0.2147037274        3.9333205956
  H        -0.4274915313        5.9187188582        3.6649580143
      40
 i =       21, E =      -225.4794267596
  O        -1.0178447469       10.4281799375        4.5994053898
  O         2.1170332174       10.7975694415        3.8202331937
  C         2.9553242654       10.5109654088        4.7448824298
  C         4.2962914578       10.2398751526        1.0036253374
  N         3.0142914948       10.9632550708        1.2606439833
  H         4.1149855979        9.1519193498        1.1327040188
  H        -0.2162395003       10.5558988538        1.7692735531
  H         2.7020752841       10.8474378124        2.2918234152
  H         2.2261270520       10.6440979121        0.6271692311
  H         3.1541201625       11.9898765619        1.0886156568
  O         0.3698160193        4.2850951164        3.0058897755
  O         3.9323476110        1.3507109199        0.4200753642
  O         2.5566972743        7.4976048365        2.0256396591
  O         2.4825972801        4.6552201862        3.7826406962
  O         0.7979255231        0.9997799531        1.2085391291
  O         0.4426035878        7.1435074418        1.2450421100
  C         1.6428258488        4.3687540779        2.8589307214
  C        -0.0400461654        1.2736104861        0.2796245574
  C         1.2833301825        7.4183546158        2.1714034541
  C         2.2059424626        4.0981684051        1.4526767868
  C        -1.3804594243        1.5364250283        4.0195455031
  C         0.7198270647        7.6803032142        3.5792962908
  N         3.4893201166        4.8190616245        1.1954896543
  N        -0.0991876254        0.8112943604        3.7647897776
  N        -0.5619468240        6.9558194418        3.8349822057
  H         2.3842548167        3.0098262153        1.3211556943
  H        -1.1990132739        2.6240125300        3.8876851427
  H         0.5380946359        8.7677684401        3.7123430421
  H         1.4718119147        4.4173249452        0.6883133173
  H         3.1310501917        1.2166147806        3.2563600577
  H         1.4545732976        7.3601930117        4.3426834373
  H         3.8019015485        4.7030115678        0.1643435427
  H         0.2148430146        0.9291387897        2.7339813311
  H        -0.8758376875        7.0745536555        4.8656642268
  H         4.2765004264        4.4988058747        1.8294275543
  H         0.6888141142        1.1306386046        4.3983596902
  H        -1.3496752079        7.2751789062        3.2014390229
  H         3.3510966883        5.8457852888        1.3666174374
  H        -0.2405064163       -0.2153148195        3.9373258535
  H        -0.4216125224        5.9290483210        3.6640164948
      40
 i =       22, E =      -225.4795253629
  O        -1.0098326928       10.4465062611        4.5995942208
  O         2.1228548362       10.8114244115        3.8213406722
  C         2.9602544559       10.5259904655        4.7468509431
  C         4.2947023878       10.2546254814        1.0033147643
  N         3.0128643489       10.9799218573        1.2593898232
  H         4.1155746474        9.1659112675        1.1313328510
  H        -0.2158744998       10.5671817947        1.7718344103
  H         2.7019972875       10.8635031077        2.2905922894
  H         2.2254208104       10.6585019091        0.6259042233
  H         3.1512798458       12.0076285037        1.0865507588
  O         0.3723389752        4.2952579521        3.0089946877
  O         3.9288402959        1.3473775873        0.4221103473
  O         2.5591702949        7.5023322864        2.0246127100
  O         2.4840496009        4.6610701910        3.7848777048
  O         0.7969200083        1.0022653893        1.2097328334
  O         0.4459187651        7.1541554100        1.2448235589
  C         1.6451761417        4.3754457095        2.8604267990
  C        -0.0403830488        1.2742957947        0.2799949453
  C         1.2859416815        7.4272266783        2.1720277022
  C         2.2066375686        4.1045607773        1.4542023823
  C        -1.3738125504        1.5384339907        4.0222790060
  C         0.7242437579        7.6904147743        3.5801005756
  N         3.4897705364        4.8276018476        1.1978429037
  N        -0.0928958862        0.8109240403        3.7682903880
  N        -0.5571964876        6.9636028639        3.8349439763
  H         2.3828610644        3.0155147426        1.3236898053
  H        -1.1936688784        2.6265860714        3.8896942776
  H         0.5440669647        8.7785090499        3.7136403889
  H         1.4737072323        4.4201455002        0.6870637789
  H         3.1360041854        1.2217186555        3.2561854436
  H         1.4577150544        7.3731650210        4.3460566803
  H         3.8009076189        4.7108187949        0.1665740840
  H         0.2198694688        0.9295088993        2.7375103438
  H        -0.8699369219        7.0832384890        4.8655436229
  H         4.2764126890        4.5052224792        1.8317656361
  H         0.6947437728        1.1318808297        4.4017368219
  H        -1.3443740766        7.2846955002        3.2013287031
  H         3.3527639386        5.8554772488        1.3696221352
  H        -0.2327833983       -0.2167649355        3.9412067263
  H        -0.4182620530        5.9357101054        3.6635048838
      40
 i =       23, E =      -225.4795970779
  O        -1.0043828218       10.4577077465        4.5982159036
  O         2.1233964741       10.8196386448        3.8217553484
  C         2.9599351867       10.5352635187        4.7484362310
  C         4.2898665382       10.2635557940        1.0041052609
  N         3.0096087598       10.9902388631        1.2586754823
  H         4.1131125395        9.1743162859        1.1299856247
  H        -0.2153295765       10.5730649922        1.7738149608
  H         2.6994284919       10.8733166259        2.2890880169
  H         2.2235966514       10.6670983836        0.6244841109
  H         3.1468256096       12.0183669273        1.0847344402
  O         0.3723222844        4.3016461863        3.0118434035
  O         3.9231026570        1.3454062920        0.4245265863
  O         2.5591450507        7.5048860038        2.0226644224
  O         2.4830975435        4.6645208579        3.7859677165
  O         0.7961354776        1.0033408210        1.2102120988
  O         0.4466880992        7.1600701734        1.2447017897
  C         1.6451664866        4.3797670423        2.8603732884
  C        -0.0403247103        1.2742940706        0.2793613910
  C         1.2859016120        7.4319804312        2.1730442911
  C         2.2057660581        4.1085504874        1.4540538029
  C        -1.3689170652        1.5395005335        4.0226035915
  C         0.7251389482        7.6962738305        3.5812809700
  N         3.4873019637        4.8330791759        1.1990875733
  N        -0.0897161370        0.8103860827        3.7700372374
  N        -0.5546388857        6.9679462539        3.8347638712
  H         2.3797322878        3.0190695164        1.3256075954
  H        -1.1905276396        2.6280026014        3.8908690724
  H         0.5468891279        8.7847447793        3.7138962806
  H         1.4732083531        4.4210309655        0.6857749593
  H         3.1356960074        1.2256608594        3.2553349509
  H         1.4582385780        7.3817516705        4.3482244152
  H         3.7977150487        4.7157315363        0.1685412121
  H         0.2222737665        0.9295642097        2.7401301756
  H        -0.8667863399        7.0882278189        4.8645245422
  H         4.2726917243        4.5091788155        1.8336911711
  H         0.6967643793        1.1325151661        4.4041256142
  H        -1.3405225473        7.2902484121        3.2003320929
  H         3.3513949762        5.8614395979        1.3717956698
  H        -0.2283761625       -0.2177109336        3.9436414559
  H        -0.4168932929        5.9395945565        3.6625923260
      40
 i =       24, E =      -225.4796405199
  O        -1.0001492572       10.4651031081        4.5963607306
  O         2.1228209628       10.8248962384        3.8215360936
  C         2.9594979914       10.5418364604        4.7487986586
  C         4.2855936070       10.2695467465        1.0048473863
  N         3.0070461244       10.9966427872        1.2581224108
  H         4.1102609035        9.1800695702        1.1286156781
  H        -0.2149143515       10.5772257619        1.7745427567
  H         2.6972708577       10.8797714815        2.2877478971
  H         2.2222043127       10.6728893945        0.6232308039
  H         3.1437779004       12.0245278488        1.0831819061
  O         0.3714317471        4.3059020201        3.0135414304
  O         3.9182621389        1.3446158417        0.4262400259
  O         2.5593683551        7.5069240646        2.0208127328
  O         2.4824361097        4.6666178133        3.7860541396
  O         0.7959012965        1.0039940924        1.2101465441
  O         0.4466342983        7.1639076282        1.2446151671
  C         1.6444726298        4.3831571342        2.8598285679
  C        -0.0405087680        1.2740390908        0.2787248853
  C         1.2859328022        7.4347438448        2.1735000337
  C         2.2053438121        4.1113529786        1.4533525069
  C        -1.3651420333        1.5399071713        4.0217105184
  C         0.7249404461        7.6997739068        3.5818983307
  N         3.4851493672        4.8363204678        1.1995967016
  N        -0.0877522355        0.8103279276        3.7704956790
  N        -0.5530850671        6.9710888296        3.8341812261
  H         2.3780011889        3.0217048391        1.3269947212
  H        -1.1879015459        2.6285181383        3.8915743675
  H         0.5479380458        8.7883481171        3.7130302120
  H         1.4725760451        4.4219510881        0.6851190734
  H         3.1347748065        1.2279194624        3.2545493299
  H         1.4583320893        7.3870312229        4.3486634775
  H         3.7951627547        4.7190411015        0.1698448527
  H         0.2236523941        0.9295414864        2.7414589281
  H        -0.8648260207        7.0913691326        4.8631306381
  H         4.2694763981        4.5120099742        1.8348785901
  H         0.6976895747        1.1327460788        4.4053105643
  H        -1.3378386706        7.2936542835        3.1989103784
  H         3.3496810704        5.8644564844        1.3731939564
  H        -0.2259826749       -0.2175068422        3.9448076819
  H        -0.4157434483        5.9429703316        3.6612967957
      40
 i =       25, E =      -225.4796771790
  O        -0.9960513997       10.4716944507        4.5947847821
  O         2.1222566772       10.8296235162        3.8218054946
  C         2.9600736320       10.5482010774        4.7488385985
  C         4.2825000682       10.2750933745        1.0053419655
  N         3.0051529195       11.0021271574        1.2576548207
  H         4.1075890713        9.1854688040        1.1271889702
  H        -0.2143548799       10.5814543164        1.7748796722
  H         2.6957169097       10.8856382598        2.2866919124
  H         2.2213131529       10.6782917476        0.6219578321
  H         3.1418982014       12.0295092288        1.0817353655
  O         0.3705741941        4.3096206980        3.0149279261
  O         3.9143757137        1.3445437957        0.4275995542
  O         2.5601802139        7.5093586207        2.0192686761
  O         2.4828236354        4.6684184004        3.7856452957
  O         0.7963213022        1.0044790494        1.2094897072
  O         0.4462399804        7.1673178221        1.2451052650
  C         1.6438210568        4.3866679582        2.8595697739
  C        -0.0409237484        1.2736630634        0.2783208328
  C         1.2865617512        7.4370625827        2.1736726036
  C         2.2052168365        4.1140287732        1.4528355643
  C        -1.3618473256        1.5400753930        4.0209430466
  C         0.7250863214        7.7027403801        3.5823109408
  N         3.4837761209        4.8389277934        1.1999826885
  N        -0.0857427691        0.8105815587        3.7708332232
  N        -0.5517019805        6.9742684725        3.8336872613
  H         2.3775399771        3.0242747854        1.3284423716
  H        -1.1849267666        2.6287228692        3.8926188685
  H         0.5485165802        8.7913386445        3.7118314110
  H         1.4720991514        4.4232435159        0.6847891908
  H         3.1342898418        1.2295379421        3.2540564413
  H         1.4589707467        7.3914008684        4.3487365048
  H         3.7934592574        4.7220778118        0.1708817479
  H         0.2250551017        0.9295224880        2.7424590579
  H        -0.8630241595        7.0941905819        4.8620170081
  H         4.2671621609        4.5147482130        1.8360516248
  H         0.6987528390        1.1328708553        4.4065389156
  H        -1.3354163447        7.2966386468        3.1974234415
  H         3.3482551469        5.8665409793        1.3744817176
  H        -0.2241118392       -0.2167392316        3.9458620063
  H        -0.4141851056        5.9466650217        3.6600918887
      40
 i =       26, E =      -225.4797261468
  O        -0.9901428794       10.4814208934        4.5933046279
  O         2.1217636637       10.8368305405        3.8234973028
  C         2.9620473543       10.5579157607        4.7492941682
  C         4.2796321537       10.2834747933        1.0056994069
  N         3.0030121271       11.0102544857        1.2571226921
  H         4.1040751613        9.1936817006        1.1251297321
  H        -0.2132072545       10.5881640009        1.7755189853
  H         2.6939846966       10.8944920222        2.2856670866
  H         2.2204768270       10.6865059244        0.6200130871
  H         3.1401744111       12.0369365559        1.0797886287
  O         0.3698656602        4.3149808330        3.0171776145
  O         3.9098460788        1.3450446249        0.4294437625
  O         2.5617699263        7.5136185348        2.0175047444
  O         2.4846253680        4.6711633129        3.7848546352
  O         0.7976126558        1.0049473804        1.2078615766
  O         0.4454716005        7.1722330225        1.2468174448
  C         1.6432687032        4.3920750642        2.8599024139
  C        -0.0416186485        1.2731149752        0.2780165499
  C         1.2880535139        7.4405823352        2.1739481887
  C         2.2049108060        4.1180806421        1.4527490327
  C        -1.3576721414        1.5403061538        4.0208500119
  C         0.7264055617        7.7072148061        3.5829637509
  N         3.4826500122        4.8427054301        1.2007308194
  N        -0.0823907482        0.8111331681        3.7718791190
  N        -0.5496068258        6.9792624956        3.8334987115
  H         2.3779696065        3.0281840236        1.3309133748
  H        -1.1800424673        2.6289817008        3.8950103531
  H         0.5493534053        8.7958291782        3.7103001689
  H         1.4715188641        4.4255143942        0.6844553954
  H         3.1341997170        1.2316975872        3.2538198380
  H         1.4608185878        7.3977309657        4.3493831447
  H         3.7919236481        4.7266430267        0.1722395072
  H         0.2275311963        0.9295375095        2.7440810073
  H        -0.8603366884        7.0985017615        4.8612767250
  H         4.2647885132        4.5189191016        1.8381933964
  H         0.7008268043        1.1331080187        4.4091667230
  H        -1.3318931797        7.3011912369        3.1954912455
  H         3.3466399314        5.8695633412        1.3765476583
  H        -0.2214162691       -0.2154982303        3.9479344330
  H        -0.4113550449        5.9523836973        3.6588874165
      40
 i =       27, E =      -225.4797852301
  O        -0.9824586494       10.4950631371        4.5923814368
  O         2.1216704592       10.8473391081        3.8273423368
  C         2.9656024604       10.5715151839        4.7507518273
  C         4.2775669868       10.2953308653        1.0057434959
  N         3.0007406551       11.0218291870        1.2565822809
  H         4.0997699797        9.2054257432        1.1224289534
  H        -0.2113151365       10.5980152843        1.7767342901
  H         2.6920526637       10.9070813458        2.2849274184
  H         2.2197247181       10.6982161663        0.6173415543
  H         3.1387265504       12.0478227045        1.0774313048
  O         0.3697911820        4.3223672576        3.0206871426
  O         3.9050288690        1.3462327740        0.4319050425
  O         2.5639877663        7.5201927061        2.0157064952
  O         2.4880595777        4.6752753005        3.7838502440
  O         0.7998314824        1.0052311508        1.2051002593
  O         0.4444769631        7.1788884534        1.2501846271
  C         1.6431534112        4.3994902487        2.8611593648
  C        -0.0424568560        1.2725870528        0.2778339126
  C         1.2904210695        7.4459116240        2.1745942435
  C         2.2040682193        4.1237370920        1.4535560571
  C        -1.3528544587        1.5407935131        4.0222172408
  C         0.7296170540        7.7138045071        3.5839912619
  N         3.4818799550        4.8480665161        1.2020793752
  N        -0.0774524889        0.8119859766        3.7741550203
  N        -0.5465575369        6.9864796635        3.8339805101
  H         2.3794585850        3.0337304558        1.3347248627
  H        -1.1729330403        2.6294369449        3.8993367982
  H         0.5506496407        8.8023830984        3.7087196950
  H         1.4708381308        4.4290111807        0.6841083989
  H         3.1347182237        1.2345569070        3.2541207016
  H         1.4642345281        7.4065606038        4.3511971365
  H         3.7907973161        4.7330610572        0.1739254800
  H         0.2314751409        0.9296539095        2.7466264782
  H        -0.8566694957        7.1047949023        4.8614792498
  H         4.2625584689        4.5247899756        1.8416625590
  H         0.7042313520        1.1336046329        4.4138338806
  H        -1.3271045007        7.3078629974        3.1933517795
  H         3.3449181786        5.8741596324        1.3795910269
  H        -0.2176658247       -0.2140133685        3.9515083186
  H        -0.4069873065        5.9603032153        3.6580931926
      40
 i =       28, E =      -225.4798345598
  O        -0.9758809224       10.5082879173        4.5925218244
  O         2.1223382947       10.8580979172        3.8321245053
  C         2.9694289186       10.5843686283        4.7529486370
  C         4.2772559033       10.3068534325        1.0053409818
  N         2.9993036715       11.0332599361        1.2562120042
  H         4.0961866794        9.2170758605        1.1199998069
  H        -0.2093533497       10.6081077465        1.7780480029
  H         2.6905724474       10.9193958495        2.2847991304
  H         2.2193400684       10.7097491955        0.6149533219
  H         3.1381721979       12.0589559472        1.0756192412
  O         0.3707063881        4.3294043940        3.0243042868
  O         3.9019025244        1.3477745164        0.4341524482
  O         2.5658529331        7.5271278304        2.0146103426
  O         2.4917991163        4.6796954543        3.7831297883
  O         0.8020504374        1.0050536147        1.2022357774
  O         0.4438656176        7.1850251076        1.2540468170
  C         1.6437737153        4.4061758581        2.8629394876
  C        -0.0429788793        1.2725436940        0.2778041875
  C         1.2927133500        7.4517499809        2.1755359168
  C         2.2028456152        4.1290940118        1.4551841197
  C        -1.3492018862        1.5415501684        4.0248870142
  C         0.7338745407        7.7206515547        3.5850161303
  N         3.4816753687        4.8533558630        1.2036592787
  N        -0.0727021851        0.8128742324        3.7770324535
  N        -0.5434250975        6.9936725486        3.8350511235
  H         2.3815854236        3.0391900380        1.3386684983
  H        -1.1659805281        2.6300095408        3.9043260104
  H         0.5520015716        8.8090585865        3.7076596765
  H         1.4703658783        4.4327948641        0.6839829987
  H         3.1358292708        1.2370685669        3.2550607903
  H         1.4680783215        7.4149837142        4.3536272821
  H         3.7906141078        4.7392102388        0.1753295082
  H         0.2357222985        0.9299168987        2.7492731537
  H        -0.8533498731        7.1112296226        4.8627384331
  H         4.2613482170        4.5304449999        1.8452742862
  H         0.7078571509        1.1343058496        4.4189883823
  H        -1.3226811466        7.3146880397        3.1919403926
  H         3.3436712773        5.8791065807        1.3825127523
  H        -0.2141602479       -0.2129290791        3.9553981151
  H        -0.4024780319        5.9677588211        3.6581949830
      40
 i =       29, E =      -225.4798638246
  O        -0.9727268956       10.5164149943        4.5931871867
  O         2.1235053071       10.8654059564        3.8353000529
  C         2.9717993265       10.5917627404        4.7546469156
  C         4.2781324968       10.3139416078        1.0047445217
  N         2.9990982319       11.0405055642        1.2560120074
  H         4.0944438092        9.2245258977        1.1186313101
  H        -0.2081817406       10.6149199528        1.7786704573
  H         2.6898996708       10.9270454170        2.2849794949
  H         2.2193206742       10.7170522957        0.6138063971
  H         3.1384646708       12.0663320699        1.0749849606
  O         0.3720393812        4.3336194994        3.0264485714
  O         3.9012034173        1.3489886650        0.4353975358
  O         2.5666319872        7.5318851291        2.0143679319
  O         2.4940016806        4.6829717249        3.7829767405
  O         0.8031753192        1.0044980501        1.2006331283
  O         0.4440171799        7.1884869873        1.2564279730
  C         1.6447609574        4.4095953795        2.8642397331
  C        -0.0429790726        1.2731221015        0.2778891670
  C         1.2939335264        7.4561801428        2.1762648335
  C         2.2019028260        4.1322180086        1.4566961516
  C        -1.3476807469        1.5423515810        4.0272757309
  C         0.7371073051        7.7253801736        3.5855048008
  N         3.4817856064        4.8567064189        1.2047765010
  N        -0.0700724610        0.8134760624        3.7790645563
  N        -0.5413168122        6.9982789026        3.8359267051
  H         2.3833187177        3.0426428773        1.3411355690
  H        -1.1618449656        2.6305119347        3.9077310615
  H         0.5528564692        8.8135150078        3.7071561576
  H         1.4702824498        4.4355661150        0.6841908938
  H         3.1369922835        1.2382851061        3.2561089411
  H         1.4706149232        7.4199546362        4.3552354155
  H         3.7911831305        4.7428762580        0.1760213713
  H         0.2386590242        0.9302342896        2.7508795339
  H        -0.8516689919        7.1155455305        4.8639941381
  H         4.2612936604        4.5338895071        1.8473747363
  H         0.7101917074        1.1349446087        4.4221160277
  H        -1.3202348064        7.3192354479        3.1916344022
  H         3.3431460822        5.8826068883        1.3840270714
  H        -0.2122425649       -0.2125583077        3.9577230543
  H        -0.3995928605        5.9721508584        3.6588406400
      40
 i =       30, E =      -225.4798816893
  O        -0.9715739142       10.5210099690        4.5934655661
  O         2.1245092761       10.8702640902        3.8365623635
  C         2.9727441636       10.5955157837        4.7553834972
  C         4.2787709318       10.3180093421        1.0042607161
  N         2.9992876514       11.0448664671        1.2557995755
  H         4.0935627405        9.2290123348        1.1178716667
  H        -0.2075789000       10.6192737209        1.7786302577
  H         2.6893972560       10.9315152375        2.2849129750
  H         2.2192754159       10.7214714857        0.6134530071
  H         3.1388227210       12.0709273413        1.0749908986
  O         0.3730561902        4.3359031397        3.0274183377
  O         3.9012733576        1.3498616445        0.4361217547
  O         2.5667150959        7.5350012743        2.0142507288
  O         2.4947454577        4.6854135100        3.7830849976
  O         0.8034425629        1.0037688131        1.2000913984
  O         0.4445164513        7.1901668409        1.2572991230
  C         1.6455512815        4.4109277238        2.8648669567
  C        -0.0427498531        1.2739911284        0.2780407707
  C         1.2942999013        7.4594554787        2.1765606659
  C         2.2013458083        4.1338684783        1.4575912785
  C        -1.3471181505        1.5431002836        4.0285928827
  C         0.7388734843        7.7285249746        3.5855420571
  N         3.4816980042        4.8587420327        1.2053977874
  N        -0.0690217988        0.8138383226        3.7800176801
  N        -0.5400535176        7.0010322168        3.8362260682
  H         2.3843324827        3.0446849580        1.3423891718
  H        -1.1597866628        2.6309611384        3.9094949310
  H         0.5532389867        8.8163968542        3.7066486313
  H         1.4702458271        4.4374675636        0.6845430618
  H         3.1376739565        1.2387598389        3.2568242936
  H         1.4718955263        7.4226664582        4.3557519578
  H         3.7917927325        4.7449028599        0.1764015235
  H         0.2405250562        0.9304929075        2.7516304988
  H        -0.8512098820        7.1182771396        4.8644588225
  H         4.2614451132        4.5358926929        1.8481808486
  H         0.7113519010        1.1354296116        4.4232714659
  H        -1.3191249802        7.3220753498        3.1917278743
  H         3.3427763756        5.8849335335        1.3844286037
  H        -0.2114627461       -0.2125047194        3.9585135483
  H        -0.3980536846        5.9745671019        3.6593798909
      40
 i =       31, E =      -225.4798993635
  O        -0.9705525775       10.5257285589        4.5930933210
  O         2.1252418506       10.8759020409        3.8369537734
  C         2.9730891673       10.5993469583        4.7554594844
  C         4.2787038109       10.3223876592        1.0038479247
  N         2.9992943248       11.0496830857        1.2554220592
  H         4.0923360084        9.2338482787        1.1170015360
  H        -0.2069210718       10.6240540294        1.7781569889
  H         2.6884224490       10.9363787755        2.2843518870
  H         2.2189807666       10.7264039992        0.6132118933
  H         3.1389442352       12.0759383062        1.0751587144
  O         0.3737778324        4.3381366329        3.0281834381
  O         3.9009473018        1.3509748672        0.4370998178
  O         2.5665844379        7.5386300244        2.0137601844
  O         2.4949323198        4.6884121511        3.7831998067
  O         0.8034858342        1.0026665245        1.1998696859
  O         0.4450698235        7.1916922732        1.2575705349
  C         1.6461384433        4.4121184374        2.8652695220
  C        -0.0424677163        1.2751258424        0.2783320079
  C         1.2943646631        7.4632492595        2.1765069368
  C         2.2008747569        4.1355963345        1.4581385503
  C        -1.3463846210        1.5440261526        4.0292786849
  C         0.7400499238        7.7320740178        3.5853688825
  N         3.4811896062        4.8610296672        1.2058964343
  N        -0.0683209028        0.8141959205        3.7804901135
  N        -0.5388664457        7.0039874722        3.8360910260
  H         2.3850870239        3.0468424757        1.3434535983
  H        -1.1579454062        2.6315908452        3.9108350765
  H         0.5534101359        8.8197068419        3.7056529917
  H         1.4699331365        4.4395571543        0.6850287740
  H         3.1378639445        1.2392653392        3.2573628026
  H         1.4728972165        7.4255916773        4.3556127548
  H         3.7922801870        4.7470779274        0.1769675452
  H         0.2425050636        0.9307339351        2.7522291959
  H        -0.8512311233        7.1212648914        4.8641513791
  H         4.2612295682        4.5381516341        1.8485972916
  H         0.7121726086        1.1359287059        4.4236458370
  H        -1.3181517439        7.3251410825        3.1917167678
  H         3.3420163142        5.8874949885        1.3843876916
  H        -0.2109639780       -0.2124075202        3.9585978590
  H        -0.3966881708        5.9772000257        3.6597459802
      40
 i =       32, E =      -225.4799216298
  O        -0.9687042869       10.5329230767        4.5918194800
  O         2.1258171459       10.8848728514        3.8367405531
  C         2.9733173417       10.6057272423        4.7547751313
  C         4.2776639728       10.3293859287        1.0033950266
  N         2.9988809274       11.0573837018        1.2547257310
  H         4.0901405926        9.2413215471        1.1156279054
  H        -0.2058402768       10.6314445575        1.7771282299
  H         2.6866061015       10.9441256079        2.2830226329
  H         2.2183222588       10.7343372264        0.6127768729
  H         3.1387896334       12.0837375236        1.0753714963
  O         0.3742720945        4.3414144744        3.0291878630
  O         3.8997174150        1.3528590862        0.4388564759
  O         2.5665233587        7.5445198769        2.0125782069
  O         2.4949795777        4.6931952796        3.7832844551
  O         0.8035722521        1.0008944180        1.1997469718
  O         0.4456753962        7.1940796062        1.2574984337
  C         1.6465860865        4.4143567550        2.8657507412
  C        -0.0422031057        1.2766476548        0.2789714550
  C         1.2944388298        7.4689458753        2.1759610504
  C         2.2004714744        4.1384169422        1.4585016190
  C        -1.3447949469        1.5454109767        4.0295392506
  C         0.7410485557        7.7375853655        3.5849752307
  N         3.4801899942        4.8647225845        1.2064745537
  N        -0.0673184162        0.8147068947        3.7807067589
  N        -0.5373134182        7.0086020113        3.8354791069
  H         2.3859312955        3.0501034319        1.3448164701
  H        -1.1553099931        2.6327165205        3.9123294174
  H         0.5535238291        8.8250540911        3.7037771698
  H         1.4691766446        4.4426868953        0.6858089273
  H         3.1376388755        1.2402573265        3.2578976813
  H         1.4741880268        7.4304056277        4.3547867302
  H         3.7927086296        4.7505914454        0.1780539021
  H         0.2454212571        0.9310178530        2.7530190134
  H        -0.8514596779        7.1258968410        4.8628866166
  H         4.2604441053        4.5418917546        1.8489829649
  H         0.7131250834        1.1365797016        4.4236348863
  H        -1.3166954560        7.3298416877        3.1913745694
  H         3.3405620278        5.8913855398        1.3840619587
  H        -0.2103374432       -0.2120558912        3.9581736176
  H        -0.3948052876        5.9815547202        3.6599521256
      40
 i =       33, E =      -225.4799455865
  O        -0.9658180332       10.5425520621        4.5898021185
  O         2.1264036168       10.8969712100        3.8359169949
  C         2.9739143330       10.6151646430        4.7532624336
  C         4.2757793885       10.3391011458        1.0028561652
  N         2.9980475459       11.0680200925        1.2537582314
  H         4.0873219456        9.2512941163        1.1139356201
  H        -0.2044323765       10.6413310517        1.7755914728
  H         2.6843417909       10.9547849472        2.2810794636
  H         2.2174469289       10.7453139532        0.6120603073
  H         3.1384799984       12.0943116855        1.0755393799
  O         0.3744771604        4.3456585499        3.0303923733
  O         3.8976907795        1.3554246824        0.4413095302
  O         2.5669020038        7.5526168873        2.0108153741
  O         2.4951769815        4.6995353117        3.7834268056
  O         0.8037976237        0.9987940490        1.1998010660
  O         0.4463257551        7.1976862377        1.2570715351
  C         1.6468571902        4.4181609286        2.8664656270
  C        -0.0421209763        1.2781658479        0.2800703399
  C         1.2948547943        7.4761331222        2.1748247050
  C         2.2004625823        4.1424297096        1.4587490148
  C        -1.3421747263        1.5471413708        4.0294785089
  C         0.7418235418        7.7449353351        3.5843366678
  N         3.4791107096        4.8698380718        1.2071109950
  N        -0.0657333529        0.8153596464        3.7807228887
  N        -0.5355335353        7.0148782015        3.8344675265
  H         2.3869533844        3.0543428348        1.3463197303
  H        -1.1519237781        2.6343944967        3.9138285743
  H         0.5537586889        8.8324699239        3.7013121386
  H         1.4681978948        4.4467267198        0.6869027350
  H         3.1373473239        1.2418807461        3.2584856351
  H         1.4758221218        7.4372909971        4.3533048723
  H         3.7930948571        4.7554967609        0.1795964274
  H         0.2490815939        0.9313302659        2.7539685919
  H        -0.8515774512        7.1321375136        4.8608260721
  H         4.2593496826        4.5471944079        1.8494271541
  H         0.7143838043        1.1372940333        4.4234168243
  H        -1.3147510246        7.3361010196        3.1906397097
  H         3.3387458098        5.8965152500        1.3835636377
  H        -0.2094080557       -0.2113623783        3.9573919497
  H        -0.3924246763        5.9877595483        3.6599485337
      40
 i =       34, E =      -225.4799684989
  O        -0.9624234948       10.5530024700        4.5877606936
  O         2.1273641542       10.9100731304        3.8347079801
  C         2.9752524888       10.6264399323        4.7513422206
  C         4.2737948448       10.3499871940        1.0021502953
  N         2.9971237876       11.0798930778        1.2527486903
  H         4.0848460794        9.2620588375        1.1124550989
  H        -0.2031206186       10.6520628399        1.7738304692
  H         2.6825104805       10.9665987622        2.2791655565
  H         2.2166898297       10.7575725724        0.6111549486
  H         3.1383135248       12.1060198815        1.0756443450
  O         0.3745549156        4.3500924545        3.0315590212
  O         3.8956617462        1.3581234031        0.4438936905
  O         2.5678911702        7.5615360522        2.0090336546
  O         2.4956855085        4.7062254855        3.7838241545
  O         0.8040927440        0.9970578812        1.2001788193
  O         0.4471177414        7.2022898959        1.2563503747
  C         1.6470607168        4.4232207284        2.8674581542
  C        -0.0422877125        1.2791902043        0.2815121741
  C         1.2958071821        7.4834051674        2.1733355491
  C         2.2010830799        4.1470066550        1.4591136363
  C        -1.3389968554        1.5488968085        4.0295109777
  C         0.7424096591        7.7528907090        3.5834877227
  N         3.4785767310        4.8755393859        1.2077385013
  N        -0.0636303014        0.8160593956        3.7807251479
  N        -0.5338798641        7.0218198866        3.8333978077
  H         2.3881440444        3.0587878687        1.3475662029
  H        -1.1484419859        2.6363860018        3.9150393815
  H         0.5542935750        8.8407647425        3.6990904853
  H         1.4675181860        4.4509557142        0.6882275455
  H         3.1375863332        1.2439443953        3.2592546328
  H         1.4775559400        7.4452446567        4.3515295894
  H         3.7935101448        4.7609870429        0.1811612112
  H         0.2526981790        0.9316586511        2.7548622517
  H        -0.8512532688        7.1389954653        4.8587357272
  H         4.2585807006        4.5532362787        1.8499699507
  H         0.7159838285        1.1379060872        4.4233010492
  H        -1.3127185337        7.3428711765        3.1897163715
  H         3.3373005543        5.9020639583        1.3830720443
  H        -0.2081651714       -0.2104522876        3.9566097950
  H        -0.3899545421        5.9948303968        3.6598435921
      40
 i =       35, E =      -225.4799901863
  O        -0.9593201981       10.5626337193        4.5863204919
  O         2.1287451725       10.9222785582        3.8334811137
  C         2.9771005762       10.6378905007        4.7496150997
  C         4.2722988588       10.3604144276        1.0012112957
  N         2.9963577732       11.0912714306        1.2519135155
  H         4.0832419069        9.2720613813        1.1115663771
  H        -0.2022134371       10.6620569370        1.7721082739
  H         2.6815482783       10.9777872692        2.2778679977
  H         2.2161930541       10.7693499526        0.6101623719
  H         3.1384065476       12.1172714743        1.0757703488
  O         0.3747151983        4.3539394593        3.0325753670
  O         3.8942814465        1.3605814031        0.4461749420
  O         2.5692052349        7.5700230935        2.0077052154
  O         2.4963698470        4.7122924828        3.7845966265
  O         0.8043592660        0.9959954799        1.2008997232
  O         0.4480616582        7.2072745187        1.2555093660
  C         1.6472969615        4.4287698902        2.8686592635
  C        -0.0425815991        1.2795708247        0.2830598688
  C         1.2971034708        7.4897123300        2.1718952647
  C         2.2021264494        4.1514339786        1.4598405155
  C        -1.3359917905        1.5504580735        4.0300822046
  C         0.7428936530        7.7603307844        3.5825009039
  N         3.4787387906        4.8809833373        1.2083277802
  N        -0.0613739127        0.8167282690        3.7809215627
  N        -0.5326210592        7.0284430242        3.8326162379
  H         2.3893599046        3.0628087961        1.3483367786
  H        -1.1454942272        2.6383744425        3.9158958247
  H         0.5550773356        8.8486915181        3.6977372004
  H         1.4673693599        4.4547342694        0.6897023926
  H         3.1384652504        1.2461841357        3.2603464109
  H         1.4790534387        7.4531628245        4.3498686086
  H         3.7939176829        4.7662112760        0.1823369589
  H         0.2555884966        0.9320131263        2.7555227729
  H        -0.8504706849        7.1455200553        4.8573745756
  H         4.2584177947        4.5591628786        1.8506905748
  H         0.7177421460        1.1383110640        4.4236125037
  H        -1.3110261582        7.3491572149        3.1888283524
  H         3.3365546130        5.9073242483        1.3826894020
  H        -0.2068073466       -0.2095470059        3.9561205125
  H        -0.3878139265        6.0016625287        3.6598614183
      40
 i =       36, E =      -225.4800105458
  O        -0.9568909809       10.5710823071        4.5856249651
  O         2.1304274387       10.9332317706        3.8324684229
  C         2.9790093306       10.6487555361        4.7484337050
  C         4.2713858849       10.3699269226        0.9999853675
  N         2.9957705318       11.1016769968        1.2512986216
  H         4.0823606986        9.2810794646        1.1112650597
  H        -0.2017633423       10.6709475772        1.7705031378
  H         2.6813214210       10.9878865321        2.2773877189
  H         2.2158409542       10.7802153907        0.6090764654
  H         3.1386468560       12.1276973428        1.0759795001
  O         0.3750926297        4.3570592336        3.0335071875
  O         3.8936456787        1.3627382058        0.4480913113
  O         2.5704550896        7.5777626950        2.0069255695
  O         2.4969734994        4.7176210569        3.7857372866
  O         0.8045335004        0.9954996844        1.2018861394
  O         0.4491523621        7.2122897904        1.2546881881
  C         1.6476179806        4.4342571441        2.8699632458
  C        -0.0428195186        1.2795412770        0.2845411191
  C         1.2984337086        7.4950748981        2.1707707908
  C         2.2031944282        4.1554819728        1.4610708570
  C        -1.3335483339        1.5518247108        4.0314221993
  C         0.7434115135        7.7670351405        3.5813897357
  N         3.4793135915        4.8859310162        1.2089200319
  N        -0.0592388659        0.8173798064        3.7814389985
  N        -0.5317400095        7.0345307087        3.8322252252
  H         2.3904781828        3.0664089429        1.3487166154
  H        -1.1431959493        2.6401570442        3.9165678618
  H         0.5559581700        8.8558196863        3.6973131623
  H         1.4676722741        4.4579457023        0.6913005709
  H         3.1397404325        1.2484969976        3.2618294322
  H         1.4801477874        7.4607197493        4.3485028131
  H         3.7941913664        4.7709279432        0.1829574986
  H         0.2575895897        0.9324282399        2.7558890216
  H        -0.8493388902        7.1515038749        4.8570512646
  H         4.2587364464        4.5647561735        1.8516984930
  H         0.7195400282        1.1384998314        4.4245443570
  H        -1.3098225708        7.3547256181        3.1880119066
  H         3.3363531394        5.9121943263        1.3824393087
  H        -0.2054704548       -0.2087689059        3.9560303380
  H        -0.3861179317        6.0078989281        3.6601252095
      40
 i =       37, E =      -225.4800283804
  O        -0.9551809062       10.5784505008        4.5854963357
  O         2.1322683183       10.9429050229        3.8317234021
  C         2.9806004789       10.6583758583        4.7478649568
  C         4.2708973342       10.3783705030        0.9985416721
  N         2.9953412345       11.1108833765        1.2508461190
  H         4.0818497382        9.2892420233        1.1112987004
  H        -0.2017176288       10.6787012792        1.7690390074
  H         2.6815415632       10.9967602113        2.2776036274
  H         2.2154814106       10.7900151863        0.6079285282
  H         3.1388598248       12.1370828563        1.0762449702
  O         0.3757108788        4.3596371042        3.0343675133
  O         3.8935517978        1.3644962801        0.4496292849
  O         2.5713747159        7.5845241315        2.0065880356
  O         2.4972814317        4.7222809758        3.7870661919
  O         0.8045758229        0.9953819296        1.2029865125
  O         0.4503735854        7.2170539054        1.2539533958
  C         1.6480501429        4.4390769110        2.8711770748
  C        -0.0428570613        1.2795226292        0.2858026569
  C         1.2995305225        7.4998562414        2.1700715945
  C         2.2039820434        4.1590662568        1.4627011304
  C        -1.3317551429        1.5530132402        4.0333772984
  C         0.7440459250        7.7729557024        3.5801853246
  N         3.4799148699        4.8902629763        1.2095348565
  N        -0.0574199726        0.8180482933        3.7822399879
  N        -0.5310677686        7.0400332155        3.8321060495
  H         2.3914222123        3.0697757498        1.3489212297
  H        -1.1414151396        2.6415250416        3.9172233313
  H         0.5567784787        8.8618832099        3.6974897084
  H         1.4682612147        4.4606548646        0.6929210563
  H         3.1411190436        1.2507327242        3.2635708674
  H         1.4808100031        7.4676667104        4.3474450696
  H         3.7942065768        4.7750563748        0.1830340363
  H         0.2587729871        0.9329234009        2.7559568693
  H        -0.8479621505        7.1568862563        4.8576288573
  H         4.2592948715        4.5699079365        1.8529540492
  H         0.7213069029        1.1384972155        4.4259889962
  H        -1.3090847952        7.3595241513        3.1872230045
  H         3.3364211148        5.9166138816        1.3823143004
  H        -0.2042103173       -0.2081408176        3.9562769690
  H        -0.3848378751        6.0134112791        3.6605559266
      40
 i =       38, E =      -225.4800422542
  O        -0.9541490948       10.5844067381        4.5855663996
  O         2.1338495736       10.9507580545        3.8311857220
  C         2.9815012036       10.6656803788        4.7476931524
  C         4.2705136571       10.3851768645        0.9971721599
  N         2.9950093830       11.1182049888        1.2504949767
  H         4.0813563945        9.2961438375        1.1113413893
  H        -0.2019082264       10.6848832895        1.7677831307
  H         2.6818587366       11.0038288832        2.2781200679
  H         2.2150306348       10.7980724407        0.6068702045
  H         3.1388747363       12.1446344130        1.0765066730
  O         0.3763683173        4.3616938742        3.0350553855
  O         3.8936336314        1.3657417214        0.4507417976
  O         2.5718129122        7.5897881871        2.0064806857
  O         2.4971939708        4.7260975563        3.7882218490
  O         0.8045426569        0.9954031182        1.2039532715
  O         0.4515049480        7.2209747276        1.2533500525
  C         1.6484891108        4.4424801083        2.8720654003
  C        -0.0426509766        1.2798576723        0.2867241915
  C         1.3001564024        7.5040740894        2.1697343577
  C         2.2043489283        4.1619545005        1.4642933661
  C        -1.3305952637        1.5539432951        4.0353413387
  C         0.7446302489        7.7776936390        3.5790507112
  N         3.4801888400        4.8936685299        1.2100877231
  N        -0.0561618352        0.8186919126        3.7830657146
  N        -0.5305363102        7.0445625369        3.8320397357
  H         2.3920819573        3.0728180463        1.3491354094
  H        -1.1401045022        2.6422960072        3.9178861533
  H         0.5573161491        8.8664055616        3.6977442238
  H         1.4688255890        4.4627939445        0.6943302219
  H         3.1421368820        1.2526038587        3.2651995037
  H         1.4810744103        7.4733536256        4.3466287346
  H         3.7938813970        4.7783216649        0.1827633698
  H         0.2592264066        0.9334538571        2.7558019510
  H        -0.8466009984        7.1612910784        4.8585578511
  H         4.2597524900        4.5742340831        1.8541918359
  H         0.7227854552        1.1383315103        4.4274887436
  H        -1.3087573778        7.3632410862        3.1864501612
  H         3.3364526079        5.9202059358        1.3822396930
  H        -0.2031844073       -0.2076424342        3.9566099144
  H        -0.3840033630        6.0178461006        3.6609482626
      40
 i =       39, E =      -225.4800522005
  O        -0.9535216530       10.5890144580        4.5854941855
  O         2.1348645472       10.9568072536        3.8307183778
  C         2.9817258267       10.6706213946        4.7475367387
  C         4.2699503968       10.3903737109        0.9961257650
  N         2.9946729215       11.1236557912        1.2501821844
  H         4.0806810371        9.3017135275        1.1111704337
  H        -0.2021081740       10.6895498727        1.7667554134
  H         2.6820453750       11.0091421280        2.2785050500
  H         2.2144911976       10.8043429358        0.6060041001
  H         3.1386477963       12.1502260803        1.0767135208
  O         0.3768127587        4.3633232137        3.0355255706
  O         3.8935565935        1.3665416230        0.4515133940
  O         2.5719053048        7.5935812978        2.0063739346
  O         2.4968456633        4.7291048235        3.7889787752
  O         0.8045615224        0.9954083229        1.2046493749
  O         0.4523358780        7.2238876541        1.2528559266
  C         1.6487968727        4.4444325324        2.8726067889
  C        -0.0423048061        1.2805875886        0.2873803771
  C         1.3003497290        7.5077544266        2.1695190948
  C         2.2044305026        4.1641871314        1.4654566532
  C        -1.3298241636        1.5545915346        4.0367753228
  C         0.7449577639        7.7812244857        3.5781338118
  N         3.4800809283        4.8961918030        1.2105055682
  N        -0.0554419210        0.8192533921        3.7836809663
  N        -0.5301456318        7.0480475846        3.8318483661
  H         2.3924703542        3.0754599903        1.3494568665
  H        -1.1391428842        2.6425668172        3.9185197414
  H         0.5574871272        8.8695111752        3.6976832046
  H         1.4691165649        4.4644312447        0.6953840462
  H         3.1425395103        1.2540194318        3.2664353143
  H         1.4811217719        7.4776536417        4.3459392109
  H         3.7932715120        4.7807600516        0.1824486101
  H         0.2591756071        0.9339666296        2.7555899744
  H        -0.8454398044        7.1646766309        4.8592444001
  H         4.2599199993        4.5776797775        1.8551816438
  H         0.7238420065        1.1380484921        4.4286383144
  H        -1.3086972364        7.3659061172        3.1856933546
  H         3.3362917162        5.9228784252        1.3821383761
  H        -0.2024445125       -0.2072004638        3.9567992123
  H        -0.3835531079        6.0212473624        3.6611392223
      40
 i =       40, E =      -225.4800595364
  O        -0.9530306210       10.5928513874        4.5851873882
  O         2.1353011264       10.9618155401        3.8302277655
  C         2.9815316799       10.6742204887        4.7471655694
  C         4.2691147536       10.3947023098        0.9954036214
  N         2.9942379005       11.1280807784        1.2498700065
  H         4.0797897966        9.3064814921        1.1107633358
  H        -0.2021871256       10.6933626291        1.7658946962
  H         2.6820781707       11.0134903080        2.2785961512
  H         2.2138798928       10.8096309751        0.6052912920
  H         3.1382336070       12.1546533452        1.0768766652
  O         0.3769460640        4.3647033688        3.0358560705
  O         3.8932206965        1.3671130785        0.4521287979
  O         2.5718751283        7.5965454162        2.0061675162
  O         2.4964215691        4.7316404813        3.7894034040
  O         0.8047329066        0.9953909017        1.2051347119
  O         0.4528273508        7.2262031220        1.2524089457
  C         1.6489065253        4.4455587834        2.8729855396
  C        -0.0419330216        1.2815471517        0.2879670305
  C         1.3003107025        7.5111263854        2.1692216669
  C         2.2044319601        4.1661001979        1.4661606446
  C        -1.3291898997        1.5550422485        4.0376410443
  C         0.7449604292        7.7840357318        3.5774433744
  N         3.4797552435        4.8982669154        1.2108033958
  N        -0.0550437239        0.8197247078        3.7840752553
  N        -0.5299262714        7.0508895814        3.8315061441
  H         2.3927007781        3.0778250448        1.3498976397
  H        -1.1383786364        2.6426128867        3.9191418740
  H         0.5573406909        8.8718912898        3.6972569332
  H         1.4690750146        4.4657957550        0.6961452729
  H         3.1423638372        1.2551634984        3.2673215703
  H         1.4811241590        7.4811453695        4.3453002100
  H         3.7924686488        4.7827531870        0.1822733504
  H         0.2588127852        0.9344714924        2.7554652026
  H        -0.8444665607        7.1674764220        4.8594899900
  H         4.2598281592        4.5806547088        1.8559274359
  H         0.7245544744        1.1376757106        4.4294094511
  H        -1.3087954382        7.3679508729        3.1849458346
  H         3.3359536271        5.9249907034        1.3819782067
  H        -0.2019136260       -0.2067505478        3.9568042509
  H        -0.3833829230        6.0240926994        3.6611373030
      40
 i =       41, E =      -225.4800648292
  O        -0.9526670904       10.5960108287        4.5847515912
  O         2.1351850283       10.9659283646        3.8297489081
  C         2.9810921381       10.6770302146        4.7465980800
  C         4.2681369352       10.3983645743        0.9949694588
  N         2.9937015060       11.1317831204        1.2495840583
  H         4.0787912533        9.3104646859        1.1102240973
  H        -0.2021224755       10.6965073773        1.7652407710
  H         2.6820072330       11.0171096871        2.2784250569
  H         2.2132451928       10.8141392926        0.6047371981
  H         3.1377234871       12.1582465727        1.0770231936
  O         0.3767620739        4.3658029895        3.0361076572
  O         3.8927217510        1.3675535930        0.4526479294
  O         2.5718230385        7.5989300746        2.0059003927
  O         2.4960311392        4.7337167713        3.7896127092
  O         0.8050732400        0.9954371726        1.2054773450
  O         0.4529693891        7.2281410007        1.2520105347
  C         1.6487855479        4.4463004481        2.8733284816
  C        -0.0416140483        1.2824828396        0.2885570665
  C         1.3001663163        7.5140489433        2.1688117682
  C         2.2044313718        4.1677758162        1.4664815670
  C        -1.3287020807        1.5553428133        4.0380667100
  C         0.7446552000        7.7862965310        3.5769968763
  N         3.4793809839        4.9000598333        1.2110000392
  N        -0.0548803286        0.8200688651        3.7843137949
  N        -0.5299510576        7.0531795643        3.8311036393
  H         2.3928391448        3.0798136783        1.3503988326
  H        -1.1378324091        2.6426383294        3.9197504977
  H         0.5569127029        8.8738737076        3.6966246433
  H         1.4687332189        4.4669334073        0.6966444559
  H         3.1417069023        1.2561113573        3.2679367587
  H         1.4811241156        7.4840349046        4.3447805336
  H         3.7915942470        4.7844179435        0.1822913293
  H         0.2582052906        0.9349666741        2.7555148247
  H        -0.8437257987        7.1698202859        4.8593492384
  H         4.2595798518        4.5832481106        1.8564496258
  H         0.7249418333        1.1372547024        4.4298704231
  H        -1.3090529155        7.3695392562        3.1842988001
  H         3.3355286070        5.9267102918        1.3817751346
  H        -0.2015902054       -0.2063329952        3.9566918438
  H        -0.3834891725        6.0264764863        3.6610296512
      40
 i =       42, E =      -225.4800686481
  O        -0.9525671059       10.5983134167        4.5843764941
  O         2.1346149487       10.9688972488        3.8293812955
  C         2.9804967529       10.6791890890        4.7460316227
  C         4.2672696056       10.4011692673        0.9947635740
  N         2.9931505507       11.1346555319        1.2493721420
  H         4.0778462125        9.3133796645        1.1097029745
  H        -0.2019781848       10.6988705223        1.7648685896
  H         2.6818737063       11.0198495290        2.2781299281
  H         2.2126516056       10.8176238275        0.6043879021
  H         3.1372267581       12.1609836834        1.0771751310
  O         0.3763466917        4.3665189546        3.0363115387
  O         3.8922486540        1.3678670385        0.4530427190
  O         2.5717362758        7.6006948229        2.0056778214
  O         2.4956917231        4.7351586861        3.7897248442
  O         0.8054950813        0.9956373265        1.2057307837
  O         0.4528125041        7.2297310639        1.2517009313
  C         1.6484575246        4.4468864085        2.8736570674
  C        -0.0413840243        1.2831537004        0.2890934439
  C         1.2999637503        7.5162021904        2.1684025758
  C         2.2043879754        4.1690982565        1.4665560299
  C        -1.3285173682        1.5555327228        4.0382499973
  C         0.7441521041        7.7879719497        3.5767940553
  N         3.4790535697        4.9015190621        1.2111196524
  N        -0.0549687364        0.8202499706        3.7844839873
  N        -0.5302381816        7.0548132150        3.8307722803
  H         2.3929159534        3.0812258738        1.3508733166
  H        -1.1375867419        2.6427524964        3.9203267984
  H         0.5562457390        8.8754862878        3.6960181676
  H         1.4682064059        4.4677961685        0.6968975556
  H         3.1407369748        1.2568217601        3.2683563298
  H         1.4810644930        7.4862206264        4.3444970888
  H         3.7908039030        4.7856830390        0.1824620274
  H         0.2574265787        0.9354275137        2.7557529884
  H        -0.8433240069        7.1716210718        4.8590142238
  H         4.2592884745        4.5852913970        1.8567549548
  H         0.7249923155        1.1368661651        4.4301051807
  H        -1.3094929396        7.3706740501        3.1838949277
  H         3.3351102842        5.9280538049        1.3815740692
  H        -0.2015230970       -0.2060503978        3.9565697843
  H        -0.3838752214        6.0282304747        3.6609290904
      40
 i =       43, E =      -225.4800722655
  O        -0.9528272464       10.6002336992        4.5841242973
  O         2.1336391223       10.9712890447        3.8291063676
  C         2.9796320998       10.6812421888        4.7455639598
  C         4.2665061840       10.4036184049        0.9946425719
  N         2.9925671949       11.1372671311        1.2492096162
  H         4.0768350337        9.3157883151        1.1091930443
  H        -0.2018315687       10.7009572918        1.7646945412
  H         2.6816432073       11.0222426246        2.2778008181
  H         2.2119994516       10.8207084714        0.6041841859
  H         3.1367088192       12.1635000913        1.0773785899
  O         0.3757438354        4.3670089369        3.0365272279
  O         3.8918419388        1.3681150208        0.4533726674
  O         2.5715225328        7.6022194079        2.0055380450
  O         2.4952572683        4.7362215689        3.7898678318
  O         0.8059501541        0.9960603504        1.2060055531
  O         0.4524438172        7.2313383317        1.2514328342
  C         1.6479212881        4.4475541967        2.8739958478
  C        -0.0411786721        1.2836049036        0.2895973205
  C         1.2996475895        7.5179361105        2.1680551999
  C         2.2041993795        4.1702637850        1.4665718414
  C        -1.3287171257        1.5557142379        4.0384421739
  C         0.7434851529        7.7894635644        3.5767244113
  N         3.4786824383        4.9029109067        1.2112254071
  N        -0.0553671361        0.8203208422        3.7847008343
  N        -0.5307753199        7.0561433474        3.8305255428
  H         2.3929618341        3.0823247761        1.3513653516
  H        -1.1376085059        2.6429971665        3.9209912718
  H         0.5552487232        8.8770595726        3.6954692254
  H         1.4675313253        4.4685769932        0.6970228956
  H         3.1394352646        1.2574079117        3.2687667738
  H         1.4808278523        7.4881237881        4.3444242096
  H         3.7900337738        4.7867875811        0.1827295030
  H         0.2564175478        0.9359340863        2.7561703162
  H        -0.8432489617        7.1732443616        4.8586287389
  H         4.2589529373        4.5871141028        1.8569391032
  H         0.7247387199        1.1365087856        4.4302566591
  H        -1.3102012311        7.3716583779        3.1837262148
  H         3.3346359763        5.9293546081        1.3813691651
  H        -0.2017310910       -0.2059140850        3.9564943698
  H        -0.3845720933        6.0296462503        3.6609002403
      40
 i =       44, E =      -225.4800771317
  O        -0.9536724143       10.6026410702        4.5839719437
  O         2.1319378745       10.9741210268        3.8288277207
  C         2.9780472286       10.6840972265        4.7451707424
  C         4.2655901422       10.4067077689        0.9944751871
  N         2.9917699351       11.1407124865        1.2490332585
  H         4.0753214208        9.3187514220        1.1085267116
  H        -0.2017299969       10.7036943261        1.7646098915
  H         2.6811499905       11.0252968442        2.2774028820
  H         2.2110028481       10.8246437582        0.6040517555
  H         3.1359745813       12.1669246099        1.0777287059
  O         0.3747781181        4.3675345487        3.0368431693
  O         3.8913835971        1.3683916825        0.4537593082
  O         2.5709874381        7.6041634877        2.0054798223
  O         2.4944161905        4.7373526694        3.7901747178
  O         0.8065012840        0.9968828870        1.2064688590
  O         0.4517979267        7.2336599602        1.2510946336
  C         1.6469861286        4.4486275844        2.8744166080
  C        -0.0408812776        1.2840086806        0.2901957541
  C         1.2990222893        7.5199799393        2.1677511518
  C         2.2036745153        4.1717105831        1.4666689668
  C        -1.3294885335        1.5560204128        4.0388777407
  C         0.7424463071        7.7914632352        3.5766828980
  N         3.4780053316        4.9047932483        1.2113917741
  N        -0.0563311652        0.8203396546        3.7851024524
  N        -0.5317181152        7.0577718509        3.8303017514
  H         2.3929830537        3.0836138545        1.3520582020
  H        -1.1379216862        2.6434502765        3.9220376450
  H         0.5534953142        8.8792244028        3.6948201685
  H         1.4665314268        4.4696372503        0.6971398312
  H         3.1373490417        1.2580815228        3.2694235347
  H         1.4801667576        7.4905296482        4.3445170772
  H         3.7890071906        4.7881916059        0.1831298875
  H         0.2548373185        0.9366882416        2.7568754791
  H        -0.8435699315        7.1753835783        4.8581807935
  H         4.2584136759        4.5894202746        1.8570953205
  H         0.7240514358        1.1361047123        4.4304432616
  H        -1.3114778088        7.3729847001        3.1837667522
  H         3.3338556452        5.9312098235        1.3810931226
  H        -0.2023716277       -0.2059101199        3.9564744562
  H        -0.3858379953        6.0312872872        3.6609843849
      40
 i =       45, E =      -225.4800835852
  O        -0.9554494485       10.6060171859        4.5839733999
  O         2.1291529155       10.9778673359        3.8285030590
  C         2.9752224580       10.6882657928        4.7449529284
  C         4.2643390625       10.4109361996        0.9941717341
  N         2.9906372183       11.1455840360        1.2488234407
  H         4.0729457928        9.3228373971        1.1076089499
  H        -0.2017813852       10.7075881535        1.7645674226
  H         2.6801545223       11.0295331201        2.2769432531
  H         2.2094371453       10.8300542657        0.6039954586
  H         3.1348782166       12.1719128932        1.0783055237
  O         0.3732731131        4.3682485892        3.0372956409
  O         3.8907779507        1.3687266607        0.4542503394
  O         2.5698746012        7.6068689606        2.0055584640
  O         2.4928157899        4.7387305044        3.7907718970
  O         0.8071202337        0.9982533935        1.2072681828
  O         0.4507810035        7.2371160531        1.2506233155
  C         1.6454495434        4.4503168077        2.8749123804
  C        -0.0404055559        1.2844307868        0.2909171352
  C         1.2978451522        7.5226934491        2.1675653035
  C         2.2025627299        4.1736424900        1.4669793318
  C        -1.3311353784        1.5565544346        4.0397714363
  C         0.7408229010        7.7943660307        3.5765922250
  N         3.4767118671        4.9074712195        1.2116680184
  N        -0.0582192143        0.8203323210        3.7857920133
  N        -0.5332253080        7.0600069548        3.8301049615
  H         2.3929255832        3.0853744655        1.3530658122
  H        -1.1386628705        2.6441510182        3.9236876010
  H         0.5505663955        8.8822986208        3.6939956375
  H         1.4650884498        4.4711869480        0.6973297145
  H         3.1340730671        1.2589212310        3.2705294974
  H         1.4787158268        7.4938382672        4.3447720730
  H         3.7875498147        4.7901343221        0.1836781238
  H         0.2524410589        0.9378129342        2.7579396321
  H        -0.8445530748        7.1784090602        4.8577125007
  H         4.2574658726        4.5925420698        1.8572451588
  H         0.7226743624        1.1356646734        4.4307316453
  H        -1.3136044337        7.3749619084        3.1840838499
  H         3.3324924547        5.9339910672        1.3807038727
  H        -0.2037342084       -0.2060820277        3.9565276323
  H        -0.3879258707        6.0333948198        3.6612522738
      40
 i =       46, E =      -225.4800900972
  O        -0.9579841908       10.6097751103        4.5841907670
  O         2.1256975420       10.9817922773        3.8281846880
  C         2.9714226592       10.6928875011        4.7450726812
  C         4.2628774161       10.4154516329        0.9937543576
  N         2.9893568929       11.1509060848        1.2486408367
  H         4.0700579727        9.3273200403        1.1066312030
  H        -0.2020916325       10.7118551236        1.7645295394
  H         2.6786616556       11.0341072064        2.2765645172
  H         2.2075612365       10.8358091852        0.6040361658
  H         3.1335985818       12.1774975028        1.0790057636
  O         0.3714622368        4.3691026634        3.0377538299
  O         3.8900457380        1.3690369903        0.4547388705
  O         2.5682477110        7.6097994192        2.0058164697
  O         2.4905656370        4.7400960331        3.7916009986
  O         0.8075830919        0.9998527495        1.2083111667
  O         0.4495619839        7.2409828537        1.2501063927
  C         1.6435464868        4.4522687527        2.8753262468
  C        -0.0398225396        1.2848180564        0.2915844931
  C         1.2961978484        7.5255736862        2.1676198550
  C         2.2009476293        4.1756571572        1.4675281672
  C        -1.3334589336        1.5572302907        4.0410470259
  C         0.7388267049        7.7976029279        3.5764033681
  N         3.4748470139        4.9103899293        1.2120021458
  N        -0.0608363442        0.8203273979        3.7866331396
  N        -0.5350331412        7.0624276911        3.8300166254
  H         2.3927003890        3.0873510918        1.3541808701
  H        -1.1397889595        2.6448849984        3.9256394458
  H         0.5469278453        8.8855660377        3.6931702385
  H         1.4635122961        4.4729092781        0.6976158391
  H         3.1301582960        1.2597562597        3.2719366927
  H         1.4764908385        7.4974078198        4.3450912007
  H         3.7859222048        4.7922392010        0.1842245510
  H         0.2497394033        0.9390492808        2.7590874077
  H        -0.8462405799        7.1816915732        4.8574123301
  H         4.2561180387        4.5957996090        1.8573622231
  H         0.7207015484        1.1353534944        4.4311048274
  H        -1.3162014597        7.3772666942        3.1846351543
  H         3.3306247013        5.9371594970        1.3802799856
  H        -0.2057635947       -0.2064006489        3.9566389113
  H        -0.3904453392        6.0355405134        3.6616957078
      40
 i =       47, E =      -225.4800948987
  O        -0.9603849116       10.6126125833        4.5845484129
  O         2.1226725590       10.9845314640        3.8279639542
  C         2.9678569974       10.6962120934        4.7454535002
  C         4.2615553909       10.4186587546        0.9933873459
  N         2.9882962613       11.1547517621        1.2485724918
  H         4.0676368410        9.3306557882        1.1059440687
  H        -0.2025640297       10.7148788198        1.7644762621
  H         2.6770955980       11.0373799462        2.2763980867
  H         2.2060384541       10.8398184454        0.6041230977
  H         3.1325607782       12.1816155872        1.0795692417
  O         0.3699093487        4.3698677936        3.0380093924
  O         3.8893065022        1.3692151425        0.4550672926
  O         2.5666501260        7.6118997802        2.0061705622
  O         2.4884190962        4.7410210429        3.7923688718
  O         0.8077233966        1.0009934159        1.2092426446
  O         0.4484994485        7.2437558229        1.2497292669
  C         1.6419099412        4.4537118569        2.8755321892
  C        -0.0393491348        1.2850912615        0.2920137433
  C         1.2946017682        7.5276374830        2.1678583646
  C         2.1994012771        4.1770648798        1.4681136233
  C        -1.3355958018        1.5577646967        4.0422347171
  C         0.7370407587        7.7999457949        3.5761659623
  N         3.4730014150        4.9124859428        1.2122500541
  N        -0.0632588061        0.8203442642        3.7872778841
  N        -0.5365619739        7.0641654902        3.8300900815
  H         2.3922910380        3.0889156134        1.3549904631
  H        -1.1409568515        2.6453086818        3.9271711768
  H         0.5438742069        8.8877409267        3.6926205199
  H         1.4623306140        4.4741167649        0.6979165062
  H         3.1269119847        1.2603480040        3.2731364017
  H         1.4741914911        7.5000159265        4.3453088913
  H         3.7846583314        4.7937734535        0.1845694533
  H         0.2477404268        0.9398890387        2.7598560096
  H        -0.8481318542        7.1839903580        4.8574050157
  H         4.2547052279        4.5980124971        1.8574353857
  H         0.7187380664        1.1353015842        4.4314722431
  H        -1.3183120336        7.3790740068        3.1851581131
  H         3.3287940602        5.9395220805        1.3799710487
  H        -0.2078439713       -0.2066912896        3.9567332609
  H        -0.3924669928        6.0369996180        3.6621604106
      40
 i =       48, E =      -225.4800983718
  O        -0.9623387163       10.6145166099        4.5849468954
  O         2.1201905210       10.9861850326        3.8278256776
  C         2.9648505664       10.6981870307        4.7458603605
  C         4.2603513766       10.4206437477        0.9931398580
  N         2.9874112118       11.1571329775        1.2486103058
  H         4.0658289241        9.3328458823        1.1055352696
  H        -0.2030320189       10.7165895296        1.7644194598
  H         2.6756342499       11.0393969056        2.2763661345
  H         2.2049582622       10.8421678785        0.6041768928
  H         3.1318003853       12.1841721102        1.0799534868
  O         0.3686457454        4.3705464388        3.0380640014
  O         3.8885361021        1.3692912084        0.4552761727
  O         2.5652993729        7.6131804212        2.0065350485
  O         2.4866627073        4.7416013526        3.7929838187
  O         0.8076870570        1.0015714889        1.2099795692
  O         0.4475794090        7.2453342172        1.2495001603
  C         1.6406279460        4.4545802265        2.8756493079
  C        -0.0390327384        1.2852974191        0.2923280448
  C         1.2932294308        7.5289304703        2.1680953423
  C         2.1981548949        4.1779528279        1.4686003124
  C        -1.3372491354        1.5580739607        4.0431596310
  C         0.7355062053        7.8013128122        3.5759499535
  N         3.4714274654        4.9137766373        1.2123800377
  N        -0.0651674666        0.8203774405        3.7876626257
  N        -0.5378020159        7.0652163807        3.8302804012
  H         2.3917401502        3.0900564218        1.3554854435
  H        -1.1420400036        2.6454218129        3.9282000673
  H         0.5416366878        8.8888447496        3.6923019573
  H         1.4614866568        4.4747396349        0.6981742754
  H         3.1244357860        1.2607945496        3.2740065055
  H         1.4721580823        7.5017410567        4.3454143387
  H         3.7837561387        4.7947717629        0.1847589705
  H         0.2464987976        0.9402879034        2.7602562298
  H        -0.8499474502        7.1852775532        4.8575760361
  H         4.2533376555        4.5992716285        1.8575154836
  H         0.7169847819        1.1354154824        4.4318414780
  H        -1.3197872765        7.3802983667        3.1855086587
  H         3.3271544206        5.9409844329        1.3797811646
  H        -0.2097409481       -0.2068492561        3.9567720822
  H        -0.3938584473        6.0378814725        3.6625731703
      40
 i =       49, E =      -225.4801021590
  O        -0.9645492962       10.6164795859        4.5854682270
  O         2.1171653337       10.9877900882        3.8276902802
  C         2.9613142345       10.6999904032        4.7462458895
  C         4.2587941957       10.4226308972        0.9929399211
  N         2.9862739144       11.1594604684        1.2487295758
  H         4.0638705450        9.3350679166        1.1051470395
  H        -0.2035129569       10.7180066068        1.7643741415
  H         2.6738559614       11.0413749688        2.2763467928
  H         2.2038293764       10.8443885547        0.6041722571
  H         3.1309738068       12.1865939561        1.0803472676
  O         0.3671191811        4.3713991792        3.0380079085
  O         3.8874894836        1.3693551635        0.4555119653
  O         2.5637525793        7.6144085385        2.0069874452
  O         2.4847446367        4.7422227730        3.7936604952
  O         0.8076614881        1.0019396492        1.2108056499
  O         0.4463663389        7.2466527951        1.2492882683
  C         1.6391593225        4.4553626163        2.8758631348
  C        -0.0387255642        1.2855491121        0.2927931174
  C         1.2916071633        7.5302045163        2.1682688721
  C         2.1968164705        4.1789020811        1.4690838733
  C        -1.3390239829        1.5582824954        4.0441257447
  C         0.7335771665        7.8024811014        3.5757486987
  N         3.4696690404        4.9150530589        1.2124566147
  N        -0.0672277838        0.8204173684        3.7879856312
  N        -0.5393594625        7.0661842458        3.8305911566
  H         2.3909325352        3.0913036767        1.3559583164
  H        -1.1434164320        2.6454004881        3.9292393011
  H         0.5392407852        8.8897065538        3.6919822334
  H         1.4604576655        4.4751480490        0.6984376763
  H         3.1215587998        1.2613971352        3.2748967854
  H         1.4698295881        7.5035976329        4.3455116738
  H         3.7827474562        4.7958181740        0.1849654948
  H         0.2452765454        0.9405226585        2.7606041435
  H        -0.8521884486        7.1863576698        4.8578332295
  H         4.2515994268        4.6004653290        1.8576702497
  H         0.7148482666        1.1355870807        4.4323621309
  H        -1.3213341183        7.3815089046        3.1857785995
  H         3.3251599007        5.9423442083        1.3795943702
  H        -0.2120688577       -0.2069074823        3.9567588195
  H        -0.3952980728        6.0387788920        3.6630629771
      40
 i =       50, E =      -225.4801064610
  O        -0.9675002651       10.6189722367        4.5861782950
  O         2.1128934925       10.9898170806        3.8275047328
  C         2.9565806564       10.7022001068        4.7465488417
  C         4.2566414776       10.4252261746        0.9927671712
  N         2.9846359316       11.1624391622        1.2489273264
  H         4.0613674774        9.3378752733        1.1046453881
  H        -0.2039744722       10.7195736672        1.7643715590
  H         2.6715408481       11.0439152469        2.2762675160
  H         2.2023849421       10.8472635561        0.6040894195
  H         3.1299068216       12.1895798790        1.0808656316
  O         0.3650128795        4.3725572221        3.0378540511
  O         3.8860813109        1.3694470739        0.4558418216
  O         2.5617211993        7.6159506857        2.0075813956
  O         2.4823794261        4.7430546953        3.7945065502
  O         0.8077764196        1.0022792413        1.2118878226
  O         0.4445608337        7.2481595428        1.2490103198
  C         1.6371995789        4.4563051978        2.8762845412
  C        -0.0383292221        1.2858849484        0.2935770959
  C         1.2894267731        7.5317983535        2.1683215922
  C         2.1951751957        4.1802154939        1.4695776965
  C        -1.3413094593        1.5584338614        4.0452704818
  C         0.7308434082        7.8038048314        3.5755850680
  N         3.4675065760        4.9167307238        1.2124993918
  N        -0.0698347390        0.8204491310        3.7883394609
  N        -0.5416525460        7.0673329490        3.8310275943
  H         2.3897864142        3.0928996221        1.3565558801
  H        -1.1453799934        2.6453445169        3.9305571228
  H         0.5361205366        8.8907454490        3.6915212564
  H         1.4588842379        4.4754842797        0.6987057621
  H         3.1175475031        1.2623408478        3.2759806366
  H         1.4669231413        7.5061190529        4.3456748422
  H         3.7813664031        4.7972145599        0.1852874897
  H         0.2436170189        0.9407227009        2.7610778182
  H        -0.8551788706        7.1875973205        4.8581128530
  H         4.2492708083        4.6020681008        1.8579385613
  H         0.7119520049        1.1357284560        4.4331195454
  H        -1.3234016916        7.3829450873        3.1859988548
  H         3.3225057961        5.9440024586        1.3793346327
  H        -0.2152287345       -0.2068746023        3.9566651592
  H        -0.3971993279        6.0399679795        3.6637033872
      40
 i =       51, E =      -225.4801100225
  O        -0.9705118647       10.6214621863        4.5868666399
  O         2.1084544113       10.9918447401        3.8272748321
  C         2.9519046893       10.7044505039        4.7466179888
  C         4.2545683079       10.4279026294        0.9926623314
  N         2.9829682486       11.1654768647        1.2491196871
  H         4.0589926948        9.3406337130        1.1041187247
  H        -0.2042170472       10.7210327534        1.7644228879
  H         2.6694023673       11.0465319530        2.2761084145
  H         2.2009824722       10.8503081576        0.6039432275
  H         3.1289066368       12.1925409177        1.0813956763
  O         0.3629246560        4.3737507893        3.0376333116
  O         3.8848472233        1.3695469364        0.4561745088
  O         2.5597085741        7.6174924905        2.0081378618
  O         2.4802440227        4.7439049431        3.7952800785
  O         0.8080625370        1.0025922785        1.2129626514
  O         0.4426254579        7.2496195775        1.2486882302
  C         1.6352942052        4.4572728185        2.8767952778
  C        -0.0378944736        1.2861855908        0.2944869667
  C         1.2872432555        7.5333460484        2.1682096550
  C         2.1936861264        4.1816172082        1.4699027678
  C        -1.3435668910        1.5585164465        4.0462589735
  C         0.7280362134        7.8050667675        3.5755244142
  N         3.4655903396        4.9184882740        1.2125070662
  N        -0.0723271007        0.8204626282        3.7886513314
  N        -0.5441280970        7.0684358884        3.8314151422
  H         2.3886845000        3.0944266731        1.3571529542
  H        -1.1474389989        2.6453536039        3.9318454596
  H         0.5330281153        8.8918946018        3.6909639401
  H         1.4570896758        4.4757287380        0.6988819248
  H         3.1133790152        1.2634102142        3.2769798558
  H         1.4643306875        7.5087613511        4.3458739311
  H         3.7799629921        4.7986799415        0.1856634584
  H         0.2418283372        0.9408902154        2.7616130692
  H        -0.8580744214        7.1887867578        4.8582609682
  H         4.2470926747        4.6038346894        1.8582428592
  H         0.7090985963        1.1357204367        4.4338855802
  H        -1.3255652416        7.3842482025        3.1860933222
  H         3.3199643902        5.9456454189        1.3790429769
  H        -0.2183666146       -0.2067647893        3.9564824144
  H        -0.3991395499        6.0412045855        3.6642981316
      40
 i =       52, E =      -225.4801123880
  O        -0.9728140709       10.6232512590        4.5873017012
  O         2.1051850816       10.9932641829        3.8270272105
  C         2.9486205758       10.7061408670        4.7464715423
  C         4.2532776209       10.4298415350        0.9926299533
  N         2.9818545964       11.1676793882        1.2492260762
  H         4.0574497416        9.3425324869        1.1037129237
  H        -0.2041881681       10.7220110315        1.7644750155
  H         2.6680831962       11.0484711684        2.2759232032
  H         2.2000345444       10.8526560753        0.6037915913
  H         3.1283018033       12.1946492354        1.0817854974
  O         0.3615500874        4.3746636245        3.0373832978
  O         3.8842763847        1.3696236590        0.4563875834
  O         2.5582224047        7.6185892902        2.0084794955
  O         2.4789333133        4.7445047060        3.7957325675
  O         0.8083934555        1.0028084163        1.2137236824
  O         0.4411683194        7.2506319484        1.2483872196
  C         1.6340538647        4.4580382482        2.8771370335
  C        -0.0374980413        1.2863266191        0.2951740469
  C         1.2856444262        7.5343656098        2.1680271569
  C         2.1927438895        4.1826518379        1.4699693666
  C        -1.3452085554        1.5585573982        4.0467900304
  C         0.7260328282        7.8059645532        3.5755454975
  N         3.4644432127        4.9198022530        1.2124854073
  N        -0.0740566962        0.8204714464        3.7888234892
  N        -0.5460058843        7.0691929478        3.8315935904
  H         2.3879926768        3.0954220456        1.3575645050
  H        -1.1490045659        2.6454515430        3.9327129861
  H         0.5308410248        8.8928611735        3.6904294383
  H         1.4556225715        4.4758580134        0.6989345584
  H         3.1103109688        1.2642489694        3.2776106901
  H         1.4628057679        7.5107137802        4.3459988626
  H         3.7789857089        4.7997877153        0.1859516568
  H         0.2404340032        0.9409927835        2.7620256098
  H        -0.8600601640        7.1895927817        4.8582175409
  H         4.2457599882        4.6052569820        1.8584630329
  H         0.7071295716        1.1355584893        4.4343865904
  H        -1.3272324211        7.3850369569        3.1860336177
  H         3.3182977176        5.9468324306        1.3787920612
  H        -0.2205849381       -0.2066389556        3.9562314797
  H        -0.4005561087        6.0420980050        3.6646478162
      40
 i =       53, E =      -225.4801145871
  O        -0.9748880179       10.6247003144        4.5875345920
  O         2.1025305021       10.9943082670        3.8266926647
  C         2.9460186372       10.7075501059        4.7461949107
  C         4.2524984804       10.4313143257        0.9926253800
  N         2.9811392655       11.1693829513        1.2492601736
  H         4.0563914927        9.3439301269        1.1033618361
  H        -0.2040056746       10.7227132361        1.7644768007
  H         2.6672235440       11.0500381047        2.2757193485
  H         2.1993563741       10.8546316918        0.6036301211
  H         3.1279675268       12.1962763388        1.0820870334
  O         0.3606533056        4.3755124663        3.0370445318
  O         3.8842156208        1.3696758130        0.4565010583
  O         2.5569094391        7.6194146299        2.0086709178
  O         2.4780691127        4.7449500093        3.7959515563
  O         0.8087211279        1.0029423526        1.2143181637
  O         0.4399686580        7.2513549234        1.2480548482
  C         1.6332431252        4.4587462942        2.8772518393
  C        -0.0370590474        1.2863359627        0.2956644007
  C         1.2842767950        7.5350352739        2.1678391183
  C         2.1920750763        4.1834342235        1.4698606354
  C        -1.3465877386        1.5586162586        4.0470013010
  C         0.7244874093        7.8066953575        3.5755625235
  N         3.4636855253        4.9208489237        1.2124364872
  N        -0.0754545511        0.8205016079        3.7888719394
  N        -0.5475316095        7.0697613499        3.8315872966
  H         2.3875512554        3.0961026723        1.3578438454
  H        -1.1503610052        2.6456171288        3.9332927152
  H         0.5291316455        8.8937423469        3.6898218482
  H         1.4543253825        4.4759325815        0.6989278721
  H         3.1078550039        1.2649414199        3.2780088636
  H         1.4618767903        7.5122546738        4.3459919027
  H         3.7782842156        4.8007128378        0.1861486774
  H         0.2392664179        0.9410419141        2.7623081249
  H        -0.8616215688        7.1901461422        4.8580237599
  H         4.2449387378        4.6065032212        1.8586082338
  H         0.7056242657        1.1352846821        4.4346855382
  H        -1.3286743309        7.3854997773        3.1858295626
  H         3.3171134409        5.9477783109        1.3785477317
  H        -0.2223633061       -0.2065095479        3.9558676240
  H        -0.4016774040        6.0427704157        3.6648047817
      40
 i =       54, E =      -225.4801173164
  O        -0.9775969164       10.6263519013        4.5876012666
  O         2.0994638249       10.9953311485        3.8261133181
  C         2.9429742436       10.7091292173        4.7457510219
  C         4.2518641394       10.4327756973        0.9926250195
  N         2.9805696498       11.1711410059        1.2492405726
  H         4.0553555688        9.3453308543        1.1029439078
  H        -0.2037133709       10.7233789878        1.7643711769
  H         2.6663731835       11.0517478157        2.2754542569
  H         2.1986891656       10.8568613520        0.6034108525
  H         3.1277574550       12.1979778109        1.0823948477
  O         0.3598726298        4.3766513713        3.0364689468
  O         3.8845717972        1.3697125151        0.4565432841
  O         2.5551933358        7.6202342538        2.0087759154
  O         2.4772006119        4.7454019260        3.7960066373
  O         0.8090944775        1.0029878446        1.2149677873
  O         0.4385656419        7.2519836694        1.2475733029
  C         1.6325215790        4.4596404970        2.8770851657
  C        -0.0364100137        1.2862296742        0.2960752576
  C         1.2825518284        7.5355898888        2.1676335439
  C         2.1913421640        4.1841877095        1.4695832095
  C        -1.3482821351        1.5587505434        4.0469851571
  C         0.7227833030        7.8075301455        3.5754951337
  N         3.4628720040        4.9219537863        1.2123297106
  N        -0.0771671902        0.8205801994        3.7887782703
  N        -0.5492328931        7.0703476574        3.8313872680
  H         2.3871380033        3.0967465064        1.3580642104
  H        -1.1520605867        2.6458735437        3.9337591901
  H         0.5272153321        8.8947684742        3.6889075101
  H         1.4527919901        4.4759866957        0.6989015529
  H         3.1051111139        1.2656970149        3.2783219291
  H         1.4609883640        7.5138878360        4.3457632874
  H         3.7776079767        4.8017711484        0.1862741296
  H         0.2379392593        0.9410427040        2.7624769896
  H        -0.8634936870        7.1906099600        4.8576406063
  H         4.2442012716        4.6079592550        1.8587048202
  H         0.7039154731        1.1348472199        4.4348689072
  H        -1.3304123107        7.3858142577        3.1854030315
  H         3.3158653936        5.9488099071        1.3782232092
  H        -0.2244752881       -0.2063526538        3.9552412354
  H        -0.4029177238        6.0434306631        3.6648075140
      40
 i =       55, E =      -225.4801202194
  O        -0.9807898641       10.6280892808        4.5873934324
  O         2.0962490543       10.9962318028        3.8252824735
  C         2.9396644903       10.7106811824        4.7451895421
  C         4.2513944725       10.4340146383        0.9926145740
  N         2.9802419206       11.1727350662        1.2491724555
  H         4.0544221081        9.3465854461        1.1025035415
  H        -0.2034435863       10.7239479229        1.7641055445
  H         2.6655360084       11.0534031752        2.2751780138
  H         2.1981269965       10.8590825965        0.6031599222
  H         3.1277041704       12.1995595130        1.0826509799
  O         0.3592714956        4.3780405744        3.0356791187
  O         3.8853016656        1.3697067924        0.4564868510
  O         2.5531704031        7.6209197131        2.0087486476
  O         2.4763371234        4.7458325415        3.7958474297
  O         0.8094361616        1.0028798914        1.2155972661
  O         0.4370605614        7.2523912457        1.2469843978
  C         1.6319410899        4.4606341902        2.8765529249
  C        -0.0356046483        1.2860304093        0.2963138150
  C         1.2805701599        7.5359736154        2.1674482174
  C         2.1905742703        4.1847831624        1.4691815745
  C        -1.3501842565        1.5589900358        4.0467125065
  C         0.7210404247        7.8084106267        3.5752519015
  N         3.4619730708        4.9229661253        1.2121477220
  N        -0.0791407505        0.8207122197        3.7884946097
  N        -0.5509150333        7.0709016564        3.8309800840
  H         2.3867633248        3.0973032406        1.3581631896
  H        -1.1540049156        2.6461889022        3.9339965962
  H         0.5252434028        8.8957907950        3.6877417791
  H         1.4512565949        4.4760339102        0.6988850193
  H         3.1023968167        1.2664009107        3.2784840915
  H         1.4600505669        7.5154055854        4.3452242828
  H         3.7770573071        4.8028556514        0.1862536732
  H         0.2366029896        0.9409922937        2.7624174289
  H        -0.8656310890        7.1909090276        4.8571021297
  H         4.2435444552        4.6094557162        1.8587047256
  H         0.7020755819        1.1343022203        4.4348739708
  H        -1.3322695821        7.3859302794        3.1847654331
  H         3.3146171182        5.9498098385        1.3778529322
  H        -0.2268142978       -0.2062026386        3.9543841373
  H        -0.4041566496        6.0439973262        3.6645979204
      40
 i =       56, E =      -225.4801224405
  O        -0.9834470040       10.6293259349        4.5869242127
  O         2.0938943630       10.9967353843        3.8244807219
  C         2.9371094598       10.7116280246        4.7446996822
  C         4.2511598565       10.4345955018        0.9925984678
  N         2.9802315333       11.1736312331        1.2491101350
  H         4.0538633546        9.3472637385        1.1022015355
  H        -0.2033922885       10.7242463936        1.7637646327
  H         2.6649173204       11.0544228768        2.2750135599
  H         2.1978748130       10.8605231145        0.6029769845
  H         3.1278040241       12.2004877912        1.0827620199
  O         0.3589580058        4.3791995802        3.0349736620
  O         3.8860772467        1.3696440604        0.4563554517
  O         2.5515189372        7.6212077527        2.0085829582
  O         2.4757034893        4.7461232262        3.7955240452
  O         0.8096373337        1.0026297526        1.2159769715
  O         0.4358890460        7.2524188564        1.2465170247
  C         1.6316121828        4.4613562935        2.8758547004
  C        -0.0349430015        1.2858474374        0.2963170287
  C         1.2789797206        7.5360976306        2.1673238089
  C         2.1900063839        4.1850082260        1.4688237866
  C        -1.3517011826        1.5592686649        4.0462971898
  C         0.7197555762        7.8090459339        3.5748658530
  N         3.4612224145        4.9235401046        1.2119248647
  N        -0.0807913504        0.8208365292        3.7881018180
  N        -0.5520471544        7.0712328647        3.8305307236
  H         2.3865088637        3.0975971430        1.3580943158
  H        -1.1556032614        2.6464601778        3.9339102954
  H         0.5238153634        8.8964353045        3.6867501168
  H         1.4503071014        4.4760733318        0.6988867544
  H         3.1006305008        1.2667932472        3.2784249549
  H         1.4591810304        7.5162819327        4.3445362270
  H         3.7768165780        4.8035923388        0.1860685879
  H         0.2356586647        0.9409366056        2.7621212469
  H        -0.8674172457        7.1909541501        4.8566144826
  H         4.2430838835        4.6104788844        1.8585867647
  H         0.7006107529        1.1338455435        4.4347001901
  H        -1.3336210315        7.3858026631        3.1841582742
  H         3.3137329430        5.9504324516        1.3775709623
  H        -0.2286744542       -0.2061348813        3.9536187173
  H        -0.4050279310        6.0442813659        3.6642373408
      40
 i =       57, E =      -225.4801240399
  O        -0.9852332579       10.6299547729        4.5863440596
  O         2.0924840972       10.9969197640        3.8238959188
  C         2.9355081397       10.7119442781        4.7443361991
  C         4.2510443791       10.4346442119        0.9925909739
  N         2.9803594672       11.1739279349        1.2491048010
  H         4.0536194094        9.3474175731        1.1020665657
  H        -0.2035738466       10.7243322931        1.7634865893
  H         2.6645134553       11.0548128862        2.2749838840
  H         2.1978818188       10.8611667870        0.6028904071
  H         3.1279509239       12.2008228119        1.0827617553
  O         0.3587763346        4.3799118157        3.0345401481
  O         3.8866318166        1.3695448452        0.4562288510
  O         2.5504797763        7.6211554334        2.0083437671
  O         2.4753144744        4.7462923792        3.7951726183
  O         0.8097481619        1.0023429384        1.2160915012
  O         0.4350844264        7.2522058981        1.2462689181
  C         1.6314087480        4.4617088205        2.8752806561
  C        -0.0345518754        1.2857592343        0.2962213977
  C         1.2779790595        7.5360795438        2.1672141624
  C         2.1896768816        4.1849636100        1.4685947183
  C        -1.3526978952        1.5595138691        4.0459115200
  C         0.7189361387        7.8093922953        3.5744559161
  N         3.4607007074        4.9237367126        1.2116970138
  N        -0.0819404021        0.8208971235        3.7877303853
  N        -0.5526629253        7.0713398018        3.8301967367
  H         2.3863455079        3.0976605639        1.3579351296
  H        -1.1567028551        2.6466666615        3.9336455067
  H         0.5229597473        8.8967055568        3.6861363099
  H         1.4499766250        4.4761104777        0.6988717961
  H         3.0998177907        1.2668980625        3.2782141207
  H         1.4583706933        7.5165733321        4.3439362399
  H         3.7768077497        4.8039486453        0.1858126975
  H         0.2350687351        0.9409342901        2.7617538420
  H        -0.8686693121        7.1908601018        4.8562865519
  H         4.2427518340        4.6109997080        1.8584084350
  H         0.6995891667        1.1335374989        4.4344708744
  H        -1.3343796454        7.3855352447        3.1837429019
  H         3.3132292195        5.9506851712        1.3774145458
  H        -0.2298963515       -0.2061600545        3.9531328534
  H        -0.4055563560        6.0443344827        3.6638652060
      40
 i =       58, E =      -225.4801256568
  O        -0.9870296976       10.6303511431        4.5855989019
  O         2.0910492237       10.9970226352        3.8233444570
  C         2.9339326886       10.7119921803        4.7439136079
  C         4.2508859578       10.4344905128        0.9925995399
  N         2.9804704846       11.1740635651        1.2491714521
  H         4.0534147263        9.3473378803        1.1019997476
  H        -0.2039432566       10.7243374760        1.7632655081
  H         2.6640858402       11.0549869185        2.2750338740
  H         2.1979905648       10.8616000061        0.6028450250
  H         3.1281103280       12.2009817103        1.0827437117
  O         0.3584753324        4.3804500921        3.0342315950
  O         3.8871183787        1.3694053266        0.4561232629
  O         2.5495346862        7.6209214576        2.0080143060
  O         2.4749361837        4.7464589124        3.7947714380
  O         0.8099144795        1.0020153191        1.2160947257
  O         0.4341621498        7.2518709155        1.2461117555
  C         1.6310966265        4.4619063222        2.8747920741
  C        -0.0342403702        1.2857381882        0.2961514385
  C         1.2770436113        7.5360345223        2.1670173572
  C         2.1893808044        4.1848279592        1.4683920319
  C        -1.3537290529        1.5597700538        4.0455113723
  C         0.7180377924        7.8096558679        3.5739840185
  N         3.4601894671        4.9238503645        1.2113992902
  N        -0.0831403919        0.8208965771        3.7873279045
  N        -0.5533064867        7.0713326592        3.8299163314
  H         2.3861478156        3.0976195068        1.3577202904
  H        -1.1578738770        2.6469102728        3.9332888482
  H         0.5220799616        8.8968794223        3.6856484893
  H         1.4498453303        4.4761442792        0.6987877579
  H         3.0991716962        1.2669131079        3.2778756334
  H         1.4572906065        7.5166914319        4.3433585472
  H         3.7768536627        4.8042011148        0.1854947288
  H         0.2343629944        0.9410071488        2.7613501100
  H        -0.8699785149        7.1907210721        4.8559908404
  H         4.2423257123        4.6114313126        1.8581699049
  H         0.6984474850        1.1332154430        4.4342144535
  H        -1.3350835476        7.3851293557        3.1833931449
  H         3.3127538946        5.9508314724        1.3772794271
  H        -0.2311445338       -0.2062518502        3.9527437658
  H        -0.4061486251        6.0442970857        3.6634571326
      40
 i =       59, E =      -225.4801276605
  O        -0.9896158984       10.6307770463        4.5845550789
  O         2.0888149669       10.9972016905        3.8226400673
  C         2.9316484520       10.7119944191        4.7432305486
  C         4.2506048272       10.4343189402        0.9926250671
  N         2.9804999947       11.1743277406        1.2493346245
  H         4.0530889006        9.3471797760        1.1019464378
  H        -0.2045414699       10.7243482015        1.7631005303
  H         2.6634734344       11.0552204784        2.2751468410
  H         2.1981442362       10.8622389526        0.6028111088
  H         3.1283212390       12.2012385180        1.0827712464
  O         0.3578740265        4.3810310480        3.0339339986
  O         3.8877388769        1.3691851088        0.4560410018
  O         2.5482646790        7.6205440951        2.0075263246
  O         2.4744161035        4.7467198358        3.7942599976
  O         0.8102647664        1.0016283630        1.2160784866
  O         0.4326942722        7.2514661355        1.2459418534
  C         1.6305062336        4.4620956319        2.8743341784
  C        -0.0338528770        1.2857678214        0.2961871979
  C         1.2757480636        7.5360271810        2.1666195237
  C         2.1889861818        4.1847031635        1.4681217160
  C        -1.3552673035        1.5600919923        4.0450134052
  C         0.7166115972        7.8099937504        3.5733712293
  N         3.4595382259        4.9240841016        1.2109462501
  N        -0.0848714605        0.8208313539        3.7868176724
  N        -0.5544067839        7.0712691857        3.8296185046
  H         2.3858348340        3.0975381200        1.3574373286
  H        -1.1596168869        2.6472919810        3.9328348091
  H         0.5206994187        8.8971620316        3.6850922828
  H         1.4496733790        4.4761830032        0.6985567932
  H         3.0981838856        1.2669590795        3.2773487023
  H         1.4555997586        7.5169011408        4.3427160557
  H         3.7768710858        4.8045555096        0.1850765747
  H         0.2331330699        0.9411874441        2.7608970241
  H        -0.8718486602        7.1905829713        4.8556075051
  H         4.2416474290        4.6120862710        1.8578277596
  H         0.6967011986        1.1327307580        4.4339102037
  H        -1.3361572103        7.3845235282        3.1829980923
  H         3.3120543708        5.9510487926        1.3770797286
  H        -0.2329849577       -0.2064006126        3.9523010854
  H        -0.4071211470        6.0442518361        3.6629472678
      40
 i =       60, E =      -225.4801295367
  O        -0.9926190223       10.6312377401        4.5834962076
  O         2.0860367350       10.9975052262        3.8219027766
  C         2.9289828462       10.7121069345        4.7423669127
  C         4.2502814005       10.4343274381        0.9926528191
  N         2.9804096047       11.1748302175        1.2495553580
  H         4.0526670245        9.3471116116        1.1019014428
  H        -0.2051954117       10.7244215966        1.7630805222
  H         2.6628130521       11.0556272335        2.2752737132
  H         2.1982659367       10.8631421309        0.6027882758
  H         3.1285790311       12.2016920479        1.0828947975
  O         0.3570916066        4.3815732509        3.0336895965
  O         3.8884561882        1.3689280481        0.4560307348
  O         2.5468315999        7.6201713464        2.0069886902
  O         2.4738726461        4.7470556653        3.7937869315
  O         0.8107776743        1.0013276533        1.2161128874
  O         0.4308987014        7.2511906184        1.2457390189
  C         1.6297591449        4.4623052552        2.8740542608
  C        -0.0334109124        1.2858238392        0.2963758394
  C         1.2742605853        7.5361004734        2.1660697583
  C         2.1885628597        4.1847189643        1.4678077617
  C        -1.3570856104        1.5603947335        4.0445311923
  C         0.7148641551        7.8103907815        3.5727926038
  N         3.4589085914        4.9245033441        1.2104381933
  N        -0.0868348580        0.8207249939        3.7863383224
  N        -0.5558695927        7.0712081886        3.8293598661
  H         2.3854814656        3.0974962812        1.3571755770
  H        -1.1616395327        2.6477388181        3.9324321935
  H         0.5189829634        8.8976002290        3.6845485132
  H         1.4493798515        4.4762190933        0.6981708833
  H         3.0969035776        1.2671080418        3.2767457096
  H         1.4536774436        7.5173161716        4.3422077305
  H         3.7768088032        4.8050359227        0.1846852387
  H         0.2315243132        0.9414311921        2.7605704159
  H        -0.8739306120        7.1905308207        4.8551833315
  H         4.2408748449        4.6129433424        1.8574655142
  H         0.6946499174        1.1321581248        4.4336503522
  H        -1.3375099519        7.3838958137        3.1826264199
  H         3.3112063551        5.9513839741        1.3768143938
  H        -0.2351586569       -0.2065324482        3.9518596317
  H        -0.4083137030        6.0442745882        3.6624847135
      40
 i =       61, E =      -225.4801308161
  O        -0.9949115129       10.6316350528        4.5828235085
  O         2.0838204353       10.9978631489        3.8213647821
  C         2.9269814236       10.7123798658        4.7416338134
  C         4.2501053115       10.4345744086        0.9926541170
  N         2.9803034559       11.1754239696        1.2497202760
  H         4.0523398551        9.3472506115        1.1018764404
  H        -0.2056439959       10.7245779838        1.7632006637
  H         2.6624021481       11.0561336269        2.2753445029
  H         2.1983264872       10.8640262530        0.6027812885
  H         3.1288632957       12.2022223015        1.0830760753
  O         0.3565370659        4.3819320973        3.0335550414
  O         3.8890945756        1.3687297360        0.4561029141
  O         2.5457422363        7.6199756432        2.0065844799
  O         2.4735629498        4.7473612129        3.7935277842
  O         0.8112441157        1.0012438096        1.2162084843
  O         0.4294976525        7.2511965025        1.2455317964
  C         1.6292402049        4.4625123725        2.8740034556
  C        -0.0330407144        1.2858609245        0.2966127018
  C         1.2731238293        7.5362330083        2.1655931066
  C         2.1882941093        4.1848985261        1.4675499279
  C        -1.3584579780        1.5605695826        4.0442126706
  C         0.7135199101        7.8107400503        3.5724592670
  N         3.4585603496        4.9249686020        1.2100803665
  N        -0.0882560548        0.8206526428        3.7860670656
  N        -0.5570790024        7.0712221624        3.8291889730
  H         2.3852701405        3.0975615918        1.3570291408
  H        -1.1631117544        2.6480582494        3.9322079031
  H         0.5176193174        8.8980582636        3.6841819381
  H         1.4490975614        4.4762586163        0.6977614417
  H         3.0959047932        1.2673202026        3.2762628167
  H         1.4523344699        7.5178235696        4.3420018400
  H         3.7767205666        4.8055083278        0.1844687851
  H         0.2302141449        0.9416140499        2.7604892536
  H        -0.8753831105        7.1906010124        4.8548443556
  H         4.2403705223        4.6136919573        1.8572120871
  H         0.6931402043        1.1317337556        4.4335112838
  H        -1.3386109569        7.3835364423        3.1823770309
  H         3.3105288944        5.9517413276        1.3765618921
  H        -0.2368353700       -0.2065590846        3.9515386718
  H        -0.4091709008        6.0443943861        3.6622371398
      40
 i =       62, E =      -225.4801318006
  O        -0.9964780555       10.6319661525        4.5824210899
  O         2.0823028974       10.9982422376        3.8209578288
  C         2.9256764783       10.7127551000        4.7410539819
  C         4.2500843237       10.4349543053        0.9926218291
  N         2.9802746586       11.1760007201        1.2498032443
  H         4.0521366392        9.3475600949        1.1018712782
  H        -0.2059355953       10.7248010710        1.7633675801
  H         2.6622265282       11.0566709728        2.2753558784
  H         2.1983703745       10.8647938377        0.6027866715
  H         3.1292049646       12.2027456446        1.0832740750
  O         0.3562996860        4.3821495086        3.0334832506
  O         3.8896710091        1.3685976595        0.4562292398
  O         2.5449737454        7.6199251445        2.0062687890
  O         2.4734761561        4.7476335121        3.7934110225
  O         0.8116085664        1.0013041500        1.2163327757
  O         0.4285522372        7.2513926063        1.2453064733
  C         1.6290195014        4.4627210326        2.8740278627
  C        -0.0327324815        1.2858706914        0.2968065476
  C         1.2723322032        7.5363878845        2.1652330564
  C         2.1881730251        4.1851602337        1.4673451690
  C        -1.3593394384        1.5606567189        4.0439842169
  C         0.7126569716        7.8110471716        3.5722807752
  N         3.4584252418        4.9253961821        1.2098625908
  N        -0.0891432642        0.8206419862        3.7859353966
  N        -0.5578924908        7.0713166187        3.8290339151
  H         2.3852141135        3.0977295120        1.3569487644
  H        -1.1639832432        2.6482290018        3.9320608514
  H         0.5166853794        8.8984658028        3.6839383694
  H         1.4489262410        4.4763179417        0.6973720917
  H         3.0953365455        1.2675391277        3.2758489623
  H         1.4515468955        7.5183275114        4.3419602561
  H         3.7766664964        4.8059390863        0.1843683991
  H         0.2293295186        0.9417115487        2.7605327966
  H        -0.8762202027        7.1907452279        4.8545627528
  H         4.2401393035        4.6142625607        1.8570343270
  H         0.6922142254        1.1314869846        4.4334224545
  H        -1.3393755888        7.3834251345        3.1821880752
  H         3.3100285921        5.9520782817        1.3763213537
  H        -0.2379889604       -0.2064913476        3.9512829183
  H        -0.4095991621        6.0445776866        3.6621313548
      40
 i =       63, E =      -225.4801252116
  O        -0.9964780555       10.6319661525        4.5824210899
  O         2.0823028974       10.9982422376        3.8209578288
  C         2.9256764783       10.7127551000        4.7410539819
  C         4.2500843237       10.4349543053        0.9926218291
  N         2.9802746586       11.1760007201        1.2498032443
  H         4.0521366392        9.3475600949        1.1018712782
  H        -0.2059355953       10.7248010710        1.7633675801
  H         2.6622265282       11.0566709728        2.2753558784
  H         2.1983703745       10.8647938377        0.6027866715
  H         3.1292049646       12.2027456446        1.0832740750
  O         0.3562996860        4.3821495086        3.0334832506
  O         3.8896710091        1.3685976595        0.4562292398
  O         2.5449737454        7.6199251445        2.0062687890
  O         2.4734761561        4.7476335121        3.7934110225
  O         0.8116085664        1.0013041500        1.2163327757
  O         0.4285522372        7.2513926063        1.2453064733
  C         1.6290195014        4.4627210326        2.8740278627
  C        -0.0327324815        1.2858706914        0.2968065476
  C         1.2723322032        7.5363878845        2.1652330564
  C         2.1881730251        4.1851602337        1.4673451690
  C        -1.3593394384        1.5606567189        4.0439842169
  C         0.7126569716        7.8110471716        3.5722807752
  N         3.4584252418        4.9253961821        1.2098625908
  N        -0.0891432642        0.8206419862        3.7859353966
  N        -0.5578924908        7.0713166187        3.8290339151
  H         2.3852141135        3.0977295120        1.3569487644
  H        -1.1639832432        2.6482290018        3.9320608514
  H         0.5166853794        8.8984658028        3.6839383694
  H         1.4489262410        4.4763179417        0.6973720917
  H         3.0953365455        1.2675391277        3.2758489623
  H         1.4515468955        7.5183275114        4.3419602561
  H         3.7766664964        4.8059390863        0.1843683991
  H         0.2293295186        0.9417115487        2.7605327966
  H        -0.8762202027        7.1907452279        4.8545627528
  H         4.2401393035        4.6142625607        1.8570343270
  H         0.6922142254        1.1314869846        4.4334224545
  H        -1.3393755888        7.3834251345        3.1821880752
  H         3.3100285921        5.9520782817        1.3763213537
  H        -0.2379889604       -0.2064913476        3.9512829183
  H        -0.4095991621        6.0445776866        3.6621313548
      40
 i =        1, E =      -225.4762241215
  O        -1.1317556595       10.0991882652        4.5139015963
  O         1.8689257297       10.5374081301        3.7778971514
  C         2.7088790148       10.2225989841        4.6932111314
  C         4.1789343546        9.9623779879        1.0253538176
  N         2.9034374984       10.6905609278        1.2675886993
  H         3.9910005542        8.8757987199        1.1445695157
  H        -0.1872574310       10.2650187607        1.7895444449
  H         2.5552513190       10.5700919387        2.2822521002
  H         2.1328543494       10.3663186440        0.6083668155
  H         3.0398443995       11.7173928784        1.0970169899
  O         0.2625620906        4.1127837874        2.9889637219
  O         3.8108553280        1.3756676572        0.4437745093
  O         2.4287550971        7.3610378702        1.9756891282
  O         2.3697048486        4.5506663113        3.7247841450
  O         0.8089927915        0.9364879279        1.1806368898
  O         0.3219679886        6.9235951900        1.2384986019
  C         1.5298171855        4.2372884562        2.8089151275
  C        -0.0297157638        1.2508198028        0.2643419473
  C         1.1612931269        7.2370077894        2.1547922864
  C         2.0781649853        3.9790564122        1.3991372732
  C        -1.4987038403        1.5079625039        3.9316211785
  C         0.6111372134        7.4972450426        3.5634479643
  N         3.3571039028        4.7014617211        1.1580659479
  N        -0.2216282181        0.7819803774        3.6912338803
  N        -0.6661928833        6.7722891096        3.8050943456
  H         2.2608134940        2.8920511584        1.2750795346
  H        -1.3131209450        2.5945887130        3.8086353707
  H         0.4249304746        8.5841199006        3.6831394677
  H         1.3376700713        4.2885585326        0.6361992825
  H         2.8682366838        1.2007510004        3.1685068999
  H         1.3514669809        7.1928967910        4.3286367823
  H         3.7052792506        4.5791213510        0.1433005345
  H         0.1266971560        0.9027582308        2.6764871129
  H        -1.0140186013        6.8936960725        4.8199841249
  H         4.1267505518        4.3761884664        1.8185694398
  H         0.5482982563        1.1077956836        4.3507067715
  H        -1.4367109859        7.0971060457        3.1454217432
  H         3.2242253725        5.7288548682        1.3253332202
  H        -0.3564987495       -0.2449868032        3.8616950735
  H        -0.5322872273        5.7451538780        3.6370379864
      40
 i =        2, E =      -225.4766387711
  O        -1.1325300654       10.1067464052        4.5289763102
  O         1.8809292386       10.5441574196        3.7921782944
  C         2.7224547595       10.2304975402        4.7073428759
  C         4.1927726360        9.9700670744        1.0286863039
  N         2.9131884445       10.6977394867        1.2715368667
  H         4.0042491447        8.8824042511        1.1483875620
  H        -0.1867458791       10.2723489000        1.7944354216
  H         2.5656318090       10.5777584908        2.2891207805
  H         2.1407892093       10.3740533675        0.6111112669
  H         3.0501000066       11.7256382149        1.1007177432
  O         0.2691453744        4.1161421619        2.9984071198
  O         3.8252058000        1.3762216073        0.4449651180
  O         2.4359674305        7.3660387878        1.9824872655
  O         2.3790639310        4.5532771105        3.7350310192
  O         0.8106004280        0.9379713225        1.1827260438
  O         0.3264238229        6.9292157728        1.2444978680
  C         1.5374863156        4.2406600016        2.8194992728
  C        -0.0296475671        1.2513148306        0.2666355000
  C         1.1674217413        7.2420366564        2.1606312049
  C         2.0857862070        3.9825146311        1.4037949114
  C        -1.4989937901        1.5085545171        3.9446523651
  C         0.6172152444        7.5020653851        3.5751426167
  N         3.3689341355        4.7043364018        1.1619404427
  N        -0.2177474123        0.7830819490        3.7036301755
  N        -0.6642309806        6.7776690053        3.8174761575
  H         2.2690140658        2.8943812843        1.2794016495
  H        -1.3126968443        2.5962055934        3.8213528648
  H         0.4305228945        8.5900985514        3.6952495580
  H         1.3433161522        4.2914212171        0.6391871141
  H         2.8814691986        1.2018590813        3.1799003263
  H         1.3596455646        7.1981840470        4.3419030859
  H         3.7163415009        4.5826091212        0.1445840247
  H         0.1299203592        0.9033894229        2.6859764857
  H        -1.0113027037        6.8985594798        4.8351191507
  H         4.1401747470        4.3796792289        1.8236394865
  H         0.5540413213        1.1083543654        4.3642860005
  H        -1.4363968238        7.1018898224        3.1566295816
  H         3.2354959851        5.7326878877        1.3296850573
  H        -0.3530425644       -0.2449291397        3.8743521632
  H        -0.5296671441        5.7495287271        3.6490713664
      40
 i =        3, E =      -225.4769053778
  O        -1.1345480989       10.1146036664        4.5405915643
  O         1.8914589771       10.5507559873        3.8038388921
  C         2.7328891997       10.2383178683        4.7188658509
  C         4.2033656082        9.9779350848        1.0303983194
  N         2.9206720638       10.7049344461        1.2747316476
  H         4.0146163251        8.8896335252        1.1511593927
  H        -0.1874774698       10.2796723923        1.7969938124
  H         2.5740189217       10.5854781361        2.2930751338
  H         2.1479599401       10.3819877256        0.6140477658
  H         3.0579046722       11.7333443788        1.1036303964
  O         0.2755682145        4.1197405426        3.0052917576
  O         3.8376617223        1.3765403890        0.4456356577
  O         2.4402212847        7.3708565572        1.9878977939
  O         2.3852160696        4.5557005782        3.7419445524
  O         0.8106321200        0.9396651900        1.1835011909
  O         0.3310590232        6.9350972163        1.2499253974
  C         1.5435236871        4.2440350601        2.8266551689
  C        -0.0295532098        1.2518800389        0.2675395473
  C         1.1720818031        7.2470787455        2.1658154191
  C         2.0917981452        3.9860572938        1.4081068983
  C        -1.4990469128        1.5090224021        3.9553781453
  C         0.6218653554        7.5068605895        3.5832101676
  N         3.3779961570        4.7072161278        1.1647293449
  N        -0.2146970612        0.7842359574        3.7128237029
  N        -0.6626243644        6.7830850091        3.8270282049
  H         2.2752197436        2.8973207506        1.2828366492
  H        -1.3124636814        2.5972690389        3.8311591024
  H         0.4350363356        8.5955053036        3.7042916967
  H         1.3487894022        4.2942492711        0.6425538349
  H         2.8928244589        1.2030211519        3.1896280122
  H         1.3648984591        7.2035478011        4.3507957230
  H         3.7245352573        4.5861212439        0.1467341276
  H         0.1320474500        0.9040134469        2.6944078682
  H        -1.0087908744        6.9034390689        4.8453696389
  H         4.1495216216        4.3833241993        1.8265976266
  H         0.5574589654        1.1087585883        4.3736967625
  H        -1.4350799358        7.1065570262        3.1659702997
  H         3.2443220329        5.7359904877        1.3328865957
  H        -0.3502228515       -0.2442962561        3.8838283450
  H        -0.5276861482        5.7544949250        3.6582804220
      40
 i =        4, E =      -225.4772592223
  O        -1.1378356459       10.1287957090        4.5571632846
  O         1.9087373801       10.5625358972        3.8208349533
  C         2.7486236560       10.2521059726        4.7362409589
  C         4.2185696218        9.9919264403        1.0317590743
  N         2.9325892423       10.7178474313        1.2790517603
  H         4.0304162201        8.9033301686        1.1546935202
  H        -0.1899724520       10.2927791235        1.7986804103
  H         2.5873504003       10.5990854585        2.2968309646
  H         2.1600769944       10.3961705342        0.6193539122
  H         3.0694729634       11.7463429019        1.1078367488
  O         0.2863970798        4.1263026135        3.0141304224
  O         3.8571110119        1.3769312430        0.4459551488
  O         2.4460248225        7.3792840019        1.9960255562
  O         2.3940829122        4.5599831525        3.7505618238
  O         0.8098543546        0.9426774889        1.1837298569
  O         0.3390135464        6.9455987115        1.2583304967
  C         1.5533810041        4.2500795969        2.8350841804
  C        -0.0289533491        1.2529166052        0.2673450051
  C         1.1788880368        7.2559902714        2.1743571691
  C         2.1016115967        3.9922979209        1.4150356897
  C        -1.4978111528        1.5098694244        3.9712329164
  C         0.6287044764        7.5154634387        3.5933434929
  N         3.3909001258        4.7124446592        1.1687108331
  N        -0.2102331224        0.7861854708        3.7256257863
  N        -0.6589249527        6.7926274878        3.8401012958
  H         2.2844213832        2.9033512951        1.2879306205
  H        -1.3117491242        2.5983750912        3.8450814013
  H         0.4425587843        8.6043161775        3.7164799885
  H         1.3586571323        4.2993459557        0.6489930061
  H         2.9118348116        1.2050265369        3.2048601192
  H         1.3717453400        7.2130228734        4.3612108827
  H         3.7362092563        4.5922374372        0.1513175970
  H         0.1350523206        0.9052555603        2.7077504940
  H        -1.0037694668        6.9122451419        4.8578579518
  H         4.1623331153        4.3898446519        1.8293971572
  H         0.5618127527        1.1094149105        4.3854154133
  H        -1.4312589237        7.1148098037        3.1801174291
  H         3.2578032939        5.7412268150        1.3371554899
  H        -0.3452586074       -0.2424587461        3.8967276442
  H        -0.5243077485        5.7640027080        3.6711523399
      40
 i =        5, E =      -225.4776005827
  O        -1.1394629892       10.1451122476        4.5722171685
  O         1.9267651420       10.5763188946        3.8357156426
  C         2.7648794135       10.2677204438        4.7523366242
  C         4.2323074661       10.0078106713        1.0319394485
  N         2.9455641860       10.7326908673        1.2822616613
  H         4.0461475037        8.9196812189        1.1571694622
  H        -0.1936340014       10.3079973853        1.7977648643
  H         2.6015577287       10.6143032747        2.2981412412
  H         2.1732317875       10.4122347797        0.6251675138
  H         3.0808077716       11.7607277254        1.1115198976
  O         0.2985150678        4.1338794155        3.0203502952
  O         3.8763293160        1.3772815164        0.4450967189
  O         2.4516451328        7.3888196404        2.0040009823
  O         2.4034385232        4.5649918182        3.7567585976
  O         0.8094426044        0.9458694943        1.1831632428
  O         0.3475232853        6.9574751781        1.2663063846
  C         1.5641971996        4.2570451056        2.8405979883
  C        -0.0279078264        1.2540936685        0.2656633673
  C         1.1857604665        7.2660625018        2.1829715306
  C         2.1126092964        3.9993044386        1.4217805396
  C        -1.4941001932        1.5109216356        3.9854847494
  C         0.6354149791        7.5253902224        3.6008119105
  N         3.4024858732        4.7185175450        1.1724315794
  N        -0.2058039486        0.7882940585        3.7367445127
  N        -0.6528688866        6.8034310231        3.8506160150
  H         2.2935129297        2.9108887216        1.2927359765
  H        -1.3099439363        2.5989681227        3.8573175413
  H         0.4512418961        8.6136994065        3.7261934922
  H         1.3701608559        4.3054154796        0.6566368371
  H         2.9330059531        1.2070674151        3.2198879733
  H         1.3779886750        7.2235770035        4.3675702431
  H         3.7467940795        4.5989021464        0.1568892293
  H         0.1381537588        0.9069826303        2.7207366693
  H        -0.9966257965        6.9225901159        4.8664985155
  H         4.1739258053        4.3971308924        1.8303190626
  H         0.5661245894        1.1102845866        4.3938073120
  H        -1.4251677899        7.1243530283        3.1933285788
  H         3.2712646677        5.7468409400        1.3406026408
  H        -0.3390690661       -0.2399174180        3.9073451062
  H        -0.5198736938        5.7752536161        3.6820424589
      40
 i =        6, E =      -225.4778485483
  O        -1.1380485328       10.1593355214        4.5818948133
  O         1.9410695349       10.5887485213        3.8441684783
  C         2.7784018752       10.2812448333        4.7617090241
  C         4.2411595307       10.0214611955        1.0310967569
  N         2.9565281511       10.7456774792        1.2832433334
  H         4.0578353283        8.9341924931        1.1577764380
  H        -0.1970854642       10.3216620628        1.7946199473
  H         2.6133970802       10.6270254112        2.2970551356
  H         2.1838375653       10.4258399959        0.6295355629
  H         3.0893710026       11.7731837246        1.1135001557
  O         0.3081380453        4.1404572644        3.0217883073
  O         3.8896910609        1.3775623880        0.4428203903
  O         2.4569557534        7.3970604577        2.0099392648
  O         2.4120843526        4.5697316998        3.7591097523
  O         0.8100102091        0.9482135174        1.1820339530
  O         0.3538959603        6.9673616461        1.2711863756
  C         1.5737004582        4.2631763177        2.8420696147
  C        -0.0265317153        1.2550000242        0.2637054565
  C         1.1912306520        7.2746711768        2.1887387025
  C         2.1223124895        4.0052405191        1.4262008190
  C        -1.4882287333        1.5119558676        3.9938280307
  C         0.6406717779        7.5341162428        3.6036700275
  N         3.4100337218        4.7239249607        1.1750066602
  N        -0.2020662907        0.7899913492        3.7431803056
  N        -0.6454844986        6.8126783717        3.8553592658
  H         2.3005342949        2.9176904059        1.2959735432
  H        -1.3068301588        2.5991886168        3.8644658442
  H         0.4592283061        8.6215451786        3.7305460139
  H         1.3802652956        4.3111518517        0.6631819762
  H         2.9512219093        1.2083708377        3.2303074826
  H         1.3828583652        7.2322509312        4.3681621926
  H         3.7535884203        4.6041987441        0.1614339027
  H         0.1409132361        0.9089480860        2.7292132515
  H        -0.9884671270        6.9320136384        4.8692235483
  H         4.1819420204        4.4030958638        1.8293710961
  H         0.5702377057        1.1113569794        4.3967484899
  H        -1.4182392244        7.1329439776        3.2015448758
  H         3.2812992770        5.7517646818        1.3423602556
  H        -0.3328771916       -0.2377138379        3.9127640428
  H        -0.5148389492        5.7849935422        3.6877043738
      40
 i =        7, E =      -225.4780275285
  O        -1.1336354055       10.1709767239        4.5871933120
  O         1.9515825594       10.5994732828        3.8470298143
  C         2.7894895677       10.2923119365        4.7647788299
  C         4.2460562848       10.0324014954        1.0297319127
  N         2.9648960629       10.7564374689        1.2825104998
  H         4.0655315028        8.9458498882        1.1569673190
  H        -0.1995834135       10.3334688943        1.7906341165
  H         2.6228045738       10.6368280712        2.2950551974
  H         2.1914155209       10.4364436734        0.6320280206
  H         3.0955786287       11.7837745385        1.1139161626
  O         0.3152252253        4.1458254035        3.0194732839
  O         3.8975518961        1.3777659103        0.4394353216
  O         2.4621012680        7.4037357470        2.0141929544
  O         2.4202502529        4.5741249005        3.7588784530
  O         0.8118135095        0.9495337117        1.1809989798
  O         0.3579889720        6.9748807802        1.2731400739
  C         1.5813739221        4.2682560970        2.8414532440
  C        -0.0254284798        1.2556538801        0.2624310613
  C         1.1957913715        7.2815557859        2.1911230985
  C         2.1303048359        4.0098997606        1.4283922127
  C        -1.4810324615        1.5129857449        3.9971255815
  C         0.6449489858        7.5413833241        3.6032466239
  N         3.4145732203        4.7285535307        1.1765647704
  N        -0.1983712139        0.7911623104        3.7457837870
  N        -0.6377302591        6.8200188938        3.8555975795
  H         2.3058535175        2.9230034735        1.2978675754
  H        -1.3023903135        2.5995634422        3.8674625860
  H         0.4662190976        8.6281411819        3.7306997594
  H         1.3882641391        4.3165070457        0.6679476631
  H         2.9658208958        1.2087566457        3.2361558608
  H         1.3871324455        7.2386438205        4.3650962841
  H         3.7570706255        4.6079346335        0.1642038807
  H         0.1434784740        0.9111069616        2.7331226066
  H        -0.9797072595        6.9402428404        4.8682148164
  H         4.1873002115        4.4074407478        1.8276934091
  H         0.5747399729        1.1127149858        4.3961034482
  H        -1.4113227801        7.1404259425        3.2050416199
  H         3.2879359573        5.7562577157        1.3429609920
  H        -0.3270131841       -0.2363597868        3.9142474964
  H        -0.5091666757        5.7924804337        3.6890081078
      40
 i =        8, E =      -225.4781662251
  O        -1.1273796536       10.1810326466        4.5902947108
  O         1.9598588067       10.6091884122        3.8467471157
  C         2.7992453070       10.3018773683        4.7639660962
  C         4.2490758914       10.0415474327        1.0282516706
  N         2.9709501393       10.7659276124        1.2810507823
  H         4.0705456993        8.9552277475        1.1554937863
  H        -0.2010142088       10.3443114714        1.7870327982
  H         2.6306115750       10.6447430282        2.2935212711
  H         2.1966879666       10.4450368360        0.6329490681
  H         3.1005695274       11.7935269110        1.1133390818
  O         0.3205912888        4.1504810873        3.0154256336
  O         3.9019514197        1.3778796586        0.4355328559
  O         2.4672774362        7.4093582755        2.0175558993
  O         2.4279998243        4.5783808466        3.7578500747
  O         0.8142291879        0.9501415687        1.1804003727
  O         0.3607661370        6.9808286817        1.2732374465
  C         1.5877426506        4.2726633913        2.8407950337
  C        -0.0245571606        1.2561235869        0.2623780295
  C         1.1999405989        7.2873650989        2.1909322766
  C         2.1367856441        4.0136826483        1.4293287240
  C        -1.4735946182        1.5141036747        3.9978224503
  C         0.6490467420        7.5478016145        3.6014353866
  N         3.4180569215        4.7328197011        1.1775303130
  N        -0.1940001784        0.7918858713        3.7464584989
  N        -0.6305742346        6.8260220816        3.8537759766
  H         2.3103978477        2.9269150632        1.2990773179
  H        -1.2969393097        2.6005043347        3.8684261072
  H         0.4722950594        8.6344113930        3.7288485164
  H         1.3944691211        4.3218353923        0.6710734600
  H         2.9776819358        1.2083495146        3.2390282730
  H         1.3915103133        7.2433944434        4.3610692060
  H         3.7586643482        4.6106351264        0.1652180934
  H         0.1460203475        0.9134355919        2.7339078546
  H        -0.9707572900        6.9477722738        4.8663126799
  H         4.1914938146        4.4106547058        1.8263381424
  H         0.5798847166        1.1143651952        4.3943991239
  H        -1.4049210749        7.1473284913        3.2055963527
  H         3.2922968522        5.7607951783        1.3432276396
  H        -0.3216205754       -0.2358877573        3.9140771052
  H        -0.5029527094        5.7982241213        3.6879823259
      40
 i =        9, E =      -225.4782340583
  O        -1.1201047815       10.1917391430        4.5934202609
  O         1.9683912038       10.6196479787        3.8456926186
  C         2.8093912511       10.3119930278        4.7620399702
  C         4.2521992190       10.0509690715        1.0267769212
  N         2.9757851581       10.7761383125        1.2796559883
  H         4.0746385453        8.9643330207        1.1538884776
  H        -0.2017916876       10.3562412602        1.7842389532
  H         2.6382994211       10.6528635000        2.2931757495
  H         2.2010837111       10.4537757858        0.6329739445
  H         3.1057400105       11.8043291541        1.1123214081
  O         0.3257046467        4.1555160707        3.0112819940
  O         3.9055338474        1.3778535325        0.4314241770
  O         2.4728403430        7.4150778184        2.0209722389
  O         2.4357542069        4.5831317231        3.7575384538
  O         0.8166197301        0.9504904544        1.1805012890
  O         0.3636760718        6.9868023292        1.2725644956
  C         1.5938985565        4.2772498894        2.8412629844
  C        -0.0238926616        1.2566212808        0.2633604552
  C         1.2044313836        7.2934960007        2.1895679373
  C         2.1427133109        4.0174913724        1.4301800683
  C        -1.4660795460        1.5154732301        3.9984290574
  C         0.6538399996        7.5547004799        3.5996702801
  N         3.4222822516        4.7375503082        1.1783755850
  N        -0.1882535935        0.7924058218        3.7469984640
  N        -0.6240098453        6.8320704494        3.8520261284
  H         2.3153535365        2.9302968602        1.3003728741
  H        -1.2904241204        2.6022304262        3.8694747381
  H         0.4781156682        8.6417155769        3.7268433123
  H         1.4000898760        4.3279868644        0.6733639119
  H         2.9890172915        1.2073642710        3.2410661305
  H         1.3966224928        7.2478451675        4.3578376010
  H         3.7598390304        4.6132707834        0.1650116308
  H         0.1488507394        0.9160697152        2.7334476722
  H        -0.9612475452        6.9558760018        4.8655774143
  H         4.1960214328        4.4137474351        1.8258599462
  H         0.5860493020        1.1163802542        4.3935507539
  H        -1.3987092117        7.1548693308        3.2052256883
  H         3.2959327440        5.7660917248        1.3438880128
  H        -0.3162874449       -0.2359512427        3.9142994406
  H        -0.4958867630        5.8037190790        3.6865010191
      40
 i =       10, E =      -225.4783416282
  O        -1.1128964012       10.2056058548        4.5984549420
  O         1.9793529713       10.6320012371        3.8461332598
  C         2.8211473729       10.3243648841        4.7619965624
  C         4.2569624726       10.0624768247        1.0254773176
  N         2.9806810844       10.7886246707        1.2790421242
  H         4.0794714603        8.9751321181        1.1526664896
  H        -0.2025433715       10.3708210335        1.7824407146
  H         2.6470160373       10.6630911634        2.2943948170
  H         2.2059846060       10.4646203510        0.6329423513
  H         3.1121662342       11.8174881431        1.1114706156
  O         0.3317587344        4.1625341993        3.0087290207
  O         3.9106963389        1.3776765805        0.4276245302
  O         2.4789687744        7.4219214599        2.0251331366
  O         2.4435152434        4.5885833609        3.7592608254
  O         0.8181603775        0.9518725528        1.1814168591
  O         0.3680859856        6.9950266903        1.2722498327
  C         1.6007667544        4.2827369220        2.8435232456
  C        -0.0232798263        1.2573269180        0.2648332211
  C         1.2097201705        7.3011376594        2.1887654924
  C         2.1490681755        4.0221545621        1.4320016452
  C        -1.4586787180        1.5171502944        4.0012208072
  C         0.6597134440        7.5631266754        3.5993141335
  N         3.4284683719        4.7433085204        1.1795735316
  N        -0.1810700657        0.7930617879        3.7491232750
  N        -0.6179115350        6.8394588043        3.8522834010
  H         2.3216264218        2.9341638936        1.3024505427
  H        -1.2831472140        2.6046526555        3.8725558099
  H         0.4841566433        8.6509195567        3.7264295895
  H         1.4063451178        4.3355054275        0.6757796892
  H         3.0018020670        1.2061523645        3.2444655822
  H         1.4026295336        7.2532891884        4.3568232625
  H         3.7620258852        4.6168049484        0.1643747624
  H         0.1521594913        0.9189832720        2.7337772433
  H        -0.9512317974        6.9654829872        4.8676384823
  H         4.2020505636        4.4177199598        1.8265572140
  H         0.5931927543        1.1186719318        4.3951192808
  H        -1.3924938615        7.1639236505        3.2060219858
  H         3.3003366734        5.7724748799        1.3455288786
  H        -0.3107396036       -0.2359770280        3.9167239661
  H        -0.4880602858        5.8104914391        3.6864004031
      40
 i =       11, E =      -225.4784328655
  O        -1.1077309608       10.2183386523        4.6027684881
  O         1.9890067276       10.6425848966        3.8468299392
  C         2.8301108345       10.3352518855        4.7631905820
  C         4.2608278069       10.0725824971        1.0246253744
  N         2.9835290714       10.7994973767        1.2791512965
  H         4.0825339178        8.9844714932        1.1519082073
  H        -0.2031740060       10.3837054635        1.7818747205
  H         2.6533247775       10.6723785936        2.2964970425
  H         2.2092316391       10.4743221890        0.6326415161
  H         3.1172084032       11.8287817145        1.1107332392
  O         0.3363544073        4.1692838879        3.0082696663
  O         3.9148168407        1.3771902783        0.4254322784
  O         2.4834089619        7.4275683189        2.0281385617
  O         2.4479343197        4.5931611543        3.7621943826
  O         0.8179592404        0.9535254582        1.1831413620
  O         0.3727034838        7.0026797775        1.2716737905
  C         1.6057174679        4.2874837213        2.8461380308
  C        -0.0230426321        1.2581516408        0.2659744960
  C         1.2139399153        7.3080789751        2.1886665819
  C         2.1535392187        4.0262499327        1.4339372013
  C        -1.4534345554        1.5185877064        4.0045214776
  C         0.6643811142        7.5704709913        3.5998704500
  N         3.4338808034        4.7482556323        1.1805512336
  N        -0.1748914973        0.7937167654        3.7514678042
  N        -0.6141962643        6.8460083725        3.8537791349
  H         2.3269154693        2.9374873751        1.3044969771
  H        -1.2771667693        2.6069015464        3.8760973612
  H         0.4880906128        8.6590610232        3.7269760234
  H         1.4110676949        4.3421993024        0.6774516935
  H         3.0113879817        1.2049800184        3.2475840279
  H         1.4070757748        7.2579625776        4.3575490777
  H         3.7639066643        4.6202357116        0.1633393814
  H         0.1548541585        0.9212189051        2.7341888334
  H        -0.9439962750        6.9735925187        4.8710936732
  H         4.2069696796        4.4214250659        1.8279879391
  H         0.5989268738        1.1204815917        4.3979265622
  H        -1.3882823811        7.1716726609        3.2070451507
  H         3.3033945906        5.7777937161        1.3474987749
  H        -0.3068873954       -0.2357438604        3.9199986298
  H        -0.4819722444        5.8166681476        3.6869297414
      40
 i =       12, E =      -225.4785344978
  O        -1.1027556117       10.2338279939        4.6068539985
  O         2.0001180979       10.6546233418        3.8473379541
  C         2.8389773800       10.3480523080        4.7654932377
  C         4.2643745821       10.0845121626        1.0238449984
  N         2.9857482658       10.8119514671        1.2795883501
  H         4.0848407052        8.9957108481        1.1511194624
  H        -0.2042397064       10.3986777395        1.7815655565
  H         2.6590866221       10.6837415902        2.2991804735
  H         2.2119846589       10.4860541864        0.6322334625
  H         3.1221377627       11.8413099071        1.1098011975
  O         0.3407321258        4.1777941154        3.0091711714
  O         3.9187898754        1.3762461110        0.4241009840
  O         2.4877173426        7.4337822350        2.0305416306
  O         2.4504213275        4.5982007624        3.7664497088
  O         0.8159633352        0.9560804389        1.1858222997
  O         0.3789100119        7.0122566775        1.2705727784
  C         1.6101993644        4.2930489824        2.8488893534
  C        -0.0229667817        1.2592971901        0.2667810978
  C         1.2182181016        7.3163974754        2.1892030520
  C         2.1579149645        4.0311325572        1.4362473881
  C        -1.4481921919        1.5201536677        4.0084820867
  C         0.6687833687        7.5789378742        3.6008927246
  N         3.4394802560        4.7537500588        1.1815691383
  N        -0.1684301309        0.7947394455        3.7542495685
  N        -0.6110709994        6.8539200700        3.8560205607
  H         2.3326338186        2.9417428570        1.3069303701
  H        -1.2707744798        2.6092059382        3.8804841223
  H         0.4912764514        8.6681938460        3.7279152653
  H         1.4160488796        4.3499266447        0.6792434027
  H         3.0210221950        1.2036942692        3.2512158642
  H         1.4109313821        7.2635093367        4.3589461494
  H         3.7659919489        4.6247707540        0.1620683301
  H         0.1577849833        0.9233367141        2.7347794982
  H        -0.9373271503        6.9825789769        4.8755902781
  H         4.2119888198        4.4261818998        1.8298641774
  H         0.6047786595        1.1221988294        4.4016108922
  H        -1.3845294025        7.1803408440        3.2083880827
  H         3.3061717068        5.7833197988        1.3500206604
  H        -0.3033415859       -0.2347917469        3.9242537762
  H        -0.4759347826        5.8245324243        3.6876774509
      40
 i =       13, E =      -225.4786412198
  O        -1.0976003752       10.2511963380        4.6093899223
  O         2.0117936343       10.6674173905        3.8465883441
  C         2.8474333879       10.3621154448        4.7676329190
  C         4.2668534881       10.0976756260        1.0230187418
  N         2.9874983268       10.8251255896        1.2798077244
  H         4.0861703544        9.0085601047        1.1500156323
  H        -0.2058330587       10.4147356016        1.7808514435
  H         2.6638225762       10.6966925415        2.3014334006
  H         2.2139840970       10.4992917673        0.6317804441
  H         3.1264006233       11.8540620425        1.1084998690
  O         0.3442772383        4.1875696714        3.0106030997
  O         3.9217987860        1.3748387791        0.4235636938
  O         2.4919952571        7.4401620419        2.0317285774
  O         2.4510256676        4.6033658883        3.7709319379
  O         0.8125436426        0.9595083945        1.1891485537
  O         0.3861181773        7.0233506404        1.2685569202
  C         1.6137837907        4.2992518043        2.8508001910
  C        -0.0232958790        1.2606937585        0.2670443992
  C         1.2225566764        7.3255908171        2.1899333519
  C         2.1622397652        4.0365996403        1.4383514616
  C        -1.4426825776        1.5216967440        4.0117612718
  C         0.6723767071        7.5879781751        3.6015154247
  N         3.4444282138        4.7593321907        1.1824739533
  N        -0.1623274822        0.7962117865        3.7565497685
  N        -0.6081694221        6.8628855566        3.8577252829
  H         2.3383272104        2.9470140054        1.3093114865
  H        -1.2642175158        2.6110972205        3.8845093408
  H         0.4936726273        8.6774587640        3.7282484849
  H         1.4211698730        4.3580936133        0.6811363917
  H         3.0303248283        1.2025170437        3.2545739297
  H         1.4138274878        7.2697517483        4.3596073083
  H         3.7680829319        4.6303115303        0.1608794310
  H         0.1609642740        0.9250650539        2.7351166631
  H        -0.9315220409        6.9917793276        4.8793643503
  H         4.2166954876        4.4318691351        1.8314179425
  H         0.6105402102        1.1235841687        4.4046620185
  H        -1.3813128311        7.1892896850        3.2093767022
  H         3.3085423688        5.7884545790        1.3525581668
  H        -0.3000303366       -0.2328797867        3.9282113128
  H        -0.4703158158        5.8339203450        3.6877334421
      40
 i =       14, E =      -225.4787567388
  O        -1.0911647833       10.2709316945        4.6095613831
  O         2.0242058539       10.6814477508        3.8436273628
  C         2.8564957298       10.3780227897        4.7681358933
  C         4.2683054639       10.1126000699        1.0218540226
  N         2.9892231226       10.8394112474        1.2792406296
  H         4.0868047697        9.0236544350        1.1482547881
  H        -0.2079427305       10.4322604555        1.7791798430
  H         2.6678371671       10.7118054773        2.3025681491
  H         2.2152815297       10.5145672200        0.6312186650
  H         3.1301278722       11.8673878190        1.1065462583
  O         0.3468876597        4.1988197348        3.0116011388
  O         3.9234817356        1.3728933145        0.4234467105
  O         2.4971209133        7.4469158435        2.0314613386
  O         2.4506047230        4.6088535738        3.7748474381
  O         0.8082081761        0.9639898630        1.1929279922
  O         0.3941784502        7.0364324859        1.2652195012
  C         1.6165787092        4.3064556258        2.8514641182
  C        -0.0242528948        1.2623260845        0.2670327646
  C         1.2275484804        7.3358890583        2.1900351776
  C         2.1670029255        4.0429039204        1.4399266126
  C        -1.4361917152        1.5232338802        4.0134134845
  C         0.6754258811        7.5978558518        3.6008694372
  N         3.4488106186        4.7651439441        1.1832316503
  N        -0.1562751213        0.7982463980        3.7577307836
  N        -0.6048135682        6.8732758698        3.8577082442
  H         2.3442450615        2.9536374918        1.3113800852
  H        -1.2570036300        2.6124739759        3.8872687695
  H         0.4957737401        8.6870191053        3.7270622444
  H         1.4267592614        4.3668099628        0.6831102408
  H         3.0400395270        1.2015803812        3.2570079727
  H         1.4161853611        7.2770679858        4.3583602866
  H         3.7703823168        4.6371681682        0.1598781064
  H         0.1648593254        0.9263525790        2.7346695667
  H        -0.9260495044        7.0014046694        4.8811095472
  H         4.2215539678        4.4387611160        1.8321167762
  H         0.6169108580        1.1246103625        4.4059280267
  H        -1.3783355424        7.1987498974        3.2093499697
  H         3.3108765388        5.7932976691        1.3547990546
  H        -0.2963561711       -0.2298576202        3.9309445423
  H        -0.4647364833        5.8452380434        3.6862034087
      40
 i =       15, E =      -225.4788682395
  O        -1.0836543378       10.2899813488        4.6071112050
  O         2.0355575922       10.6947288138        3.8387151272
  C         2.8659478720       10.3935657684        4.7658013443
  C         4.2691693696       10.1272110069        1.0202355051
  N         2.9912046052       10.8528008968        1.2775749820
  H         4.0873724459        9.0388608213        1.1459938583
  H        -0.2100391144       10.4484903532        1.7766262241
  H         2.6710128770       10.7270240134        2.3019627756
  H         2.2159097192       10.5297155593        0.6306309849
  H         3.1330692505       11.8795477268        1.1041465887
  O         0.3483047605        4.2096882672        3.0112532092
  O         3.9237324093        1.3706914985        0.4233716154
  O         2.5031283992        7.4531017692        2.0298692071
  O         2.4505162912        4.6139402642        3.7768999598
  O         0.8044481590        0.9688290254        1.1962103853
  O         0.4014431519        7.0495842238        1.2611178629
  C         1.6184386102        4.3137399092        2.8508738543
  C        -0.0259399574        1.2638941016        0.2672193694
  C         1.2331094365        7.3457347733        2.1887256223
  C         2.1718418458        4.0492003168        1.4406542207
  C        -1.4294149151        1.5245355521        4.0128021574
  C         0.6780667218        7.6071414801        3.5984671277
  N         3.4524209063        4.7704040150        1.1837965036
  N        -0.1507928708        0.8005235281        3.7573424169
  N        -0.6009981011        6.8835749090        3.8552356444
  H         2.3497393163        2.9606471602        1.3126023207
  H        -1.2499722876        2.6131536841        3.8877137070
  H         0.4979360916        8.6955489221        3.7241361511
  H         1.4321827139        4.3745754150        0.6847280743
  H         3.0494467415        1.2012799996        3.2576557775
  H         1.4183740044        7.2846674167        4.3548708597
  H         3.7730089299        4.6444452939        0.1593564534
  H         0.1693483405        0.9269369640        2.7332789373
  H        -0.9212722808        7.0100142623        4.8797465294
  H         4.2265761175        4.4458882730        1.8315315730
  H         0.6236562779        1.1251197108        4.4045437270
  H        -1.3758428759        7.2073582693        3.2079783241
  H         3.3134752374        5.7973283535        1.3561651958
  H        -0.2922444211       -0.2263161596        3.9314506442
  H        -0.4597549481        5.8567204565        3.6828932107
      40
 i =       16, E =      -225.4789770233
  O        -1.0743928189       10.3096161473        4.6032101472
  O         2.0472361851       10.7085309616        3.8326975073
  C         2.8777462051       10.4100119627        4.7608788917
  C         4.2710080047       10.1427296864        1.0179108837
  N         2.9942491091       10.8667448799        1.2748379791
  H         4.0891989965        9.0551579529        1.1433514432
  H        -0.2119346281       10.4646626116        1.7734713183
  H         2.6746491738       10.7435151558        2.2999352595
  H         2.2166508327       10.5458551083        0.6300818223
  H         3.1362360539       11.8922823817        1.1013925186
  O         0.3495433937        4.2207218657        3.0094771558
  O         3.9237680995        1.3681932864        0.4229036733
  O         2.5109467638        7.4594308967        2.0277520158
  O         2.4524620597        4.6192345139        3.7772906461
  O         0.8018689023        0.9740700658        1.1988365931
  O         0.4082038201        7.0635318465        1.2567738559
  C         1.6203954324        4.3216632872        2.8499573146
  C        -0.0283752845        1.2654491510        0.2681568697
  C         1.2401379274        7.3559059859        2.1857950834
  C         2.1774001602        4.0559953667        1.4410987267
  C        -1.4219779352        1.5258081994        4.0109324049
  C         0.6816249257        7.6167522884        3.5944737730
  N         3.4566207775        4.7758631942        1.1844926481
  N        -0.1447617437        0.8029952312        3.7560995213
  N        -0.5961150221        6.8944387345        3.8507165538
  H         2.3556239519        2.9682702414        1.3132364044
  H        -1.2424762297        2.6135881779        3.8864094282
  H         0.5012706107        8.7042387729        3.7200163512
  H         1.4381168872        4.3818897010        0.6860519685
  H         3.0603086269        1.2017926307        3.2569681746
  H         1.4216584949        7.2934240517        4.3497931450
  H         3.7767819362        4.6525855615        0.1593504562
  H         0.1750626701        0.9270598610        2.7313525734
  H        -0.9160692566        7.0185715854        4.8759520745
  H         4.2331187437        4.4536440212        1.8299533450
  H         0.6319377739        1.1253800004        4.4011700244
  H        -1.3732333997        7.2160978476        3.2057089770
  H         3.3174571878        5.8015721690        1.3569287705
  H        -0.2867694470       -0.2226008864        3.9303624466
  H        -0.4545411771        5.8687533130        3.6782719706
      40
 i =       17, E =      -225.4790746068
  O        -1.0634671552       10.3309537953        4.5997126390
  O         2.0604372511       10.7239904065        3.8270643801
  C         2.8927963406       10.4282998883        4.7548851021
  C         4.2750429037       10.1600775751        1.0149091616
  N         2.9986272774       10.8826254608        1.2715101439
  H         4.0931317162        9.0731221001        1.1406640728
  H        -0.2134699421       10.4819451858        1.7704611282
  H         2.6797224775       10.7620660748        2.2974349252
  H         2.2181554612       10.5637691978        0.6296082744
  H         3.1403835261       11.9073332808        1.0985444402
  O         0.3517480619        4.2324486371        3.0069860868
  O         3.9248659176        1.3653771866        0.4219032367
  O         2.5206409168        7.4665011392        2.0261091385
  O         2.4572365355        4.6252621170        3.7769943758
  O         0.8005573997        0.9796011100        1.2009536215
  O         0.4149856132        7.0787341898        1.2528518421
  C         1.6234422822        4.3305167745        2.8498766601
  C        -0.0312841397        1.2670673229        0.2700776037
  C         1.2489021809        7.3671083651        2.1818139136
  C         2.1838387638        4.0636175312        1.4420621612
  C        -1.4138963130        1.5273105826        4.0095585127
  C         0.6871855705        7.6275587136        3.5897904675
  N         3.4625076837        4.7823092994        1.1856702753
  N        -0.1372458832        0.8054698620        3.7552471880
  N        -0.5900189000        6.9062702344        3.8455287592
  H         2.3623854748        2.9764818243        1.3138198693
  H        -1.2341218555        2.6143929237        3.8847179415
  H         0.5064994979        8.7143238682        3.7159484134
  H         1.4449485235        4.3893018244        0.6871520435
  H         3.0736967091        1.2031447825        3.2559290605
  H         1.4268777997        7.3039581545        4.3447476650
  H         3.7820533937        4.6617701364        0.1597417300
  H         0.1822126716        0.9271076335        2.7296775581
  H        -0.9095555472        7.0280683397        4.8715379942
  H         4.2418806430        4.4621953300        1.8281958800
  H         0.6423283900        1.1257692800        4.3974932695
  H        -1.3699701005        7.2259525356        3.2034473307
  H         3.3234085979        5.8071664569        1.3576820080
  H        -0.2794503693       -0.2192693865        3.9291338071
  H        -0.4484536020        5.8813976400        3.6734817942
      40
 i =       18, E =      -225.4791609007
  O        -1.0515514511       10.3544350069        4.5977302383
  O         2.0753209708       10.7414719436        3.8228468158
  C         2.9102050184       10.4485719602        4.7494814561
  C         4.2810620797       10.1794231857        1.0115258396
  N         3.0037874226       10.9010049601        1.2681375304
  H         4.0988172961        9.0927225159        1.1381947155
  H        -0.2146445266       10.5007443648        1.7682771228
  H         2.6860804545       10.7827421240        2.2952917718
  H         2.2203979932       10.5835415817        0.6291613692
  H         3.1453078063       11.9254390872        1.0957892726
  O         0.3553555963        4.2451654110        3.0047977042
  O         3.9272356820        1.3621732325        0.4206671474
  O         2.5313361337        7.4744000493        2.0253544576
  O         2.4640467656        4.6322085377        3.7770995359
  O         0.7999619013        0.9852630159        1.2028974773
  O         0.4221665338        7.0951871728        1.2496792134
  C         1.6277841852        4.3401933601        2.8511174696
  C        -0.0342507722        1.2687959073        0.2727209070
  C         1.2587738286        7.3795852900        2.1777066638
  C         2.1906913457        4.0720717154        1.4439743214
  C        -1.4054130464        1.5291951643        4.0098640225
  C         0.6947763096        7.6398979624        3.5853912866
  N         3.4699762572        4.7901303815        1.1874783101
  N        -0.1281414299        0.8077384748        3.7556710528
  N        -0.5830432824        6.9190324085        3.8409462898
  H         2.3697100640        2.9851184359        1.3148099377
  H        -1.2249869643        2.6159287151        3.8837897195
  H         0.5134865830        8.7263342238        3.7129351274
  H         1.4524855853        4.3970434002        0.6880325368
  H         3.0891800805        1.2052775673        3.2552975612
  H         1.4337878161        7.3163840167        4.3411299422
  H         3.7883191039        4.6718954285        0.1603820458
  H         0.1904755312        0.9273422673        2.7288696072
  H        -0.9016503992        7.0389374038        4.8680641449
  H         4.2522440831        4.4714497832        1.8270195494
  H         0.6544146021        1.1265217744        4.3949912905
  H        -1.3658680355        7.2373343334        3.2018507938
  H         3.3308794326        5.8146793885        1.3589388823
  H        -0.2705030066       -0.2167085453        3.9289927073
  H        -0.4414827264        5.8944384876        3.6694438399
      40
 i =       19, E =      -225.4792407770
  O        -1.0398810861       10.3786882444        4.5974504544
  O         2.0904305108       10.7598333320        3.8205180952
  C         2.9274262347       10.4693879740        4.7459284264
  C         4.2875783618       10.1994337907        1.0083015024
  N         3.0086510767       10.9207958207        1.2651940760
  H         4.1050261230        9.1126040497        1.1361313749
  H        -0.2154846316       10.5197644705        1.7673311379
  H         2.6925831707       10.8041011985        2.2938410275
  H         2.2228468830       10.6037854461        0.6286922688
  H         3.1499250942       11.9455228022        1.0933046389
  O         0.3599657342        4.2582349374        3.0037154858
  O         3.9300714439        1.3586753123        0.4196869090
  O         2.5414076215        7.4824457637        2.0253670698
  O         2.4712330384        4.6396311524        3.7781212650
  O         0.7995201190        0.9905983309        1.2047869814
  O         0.4293835787        7.1117109248        1.2474359584
  C         1.6328510319        4.3499164202        2.8534007966
  C        -0.0367911946        1.2705241633        0.2754666762
  C         1.2683066548        7.3925172976        2.1744124348
  C         2.1969973574        4.0807500070        1.4466597594
  C        -1.3970880895        1.5313819733        4.0120155694
  C         0.7033106474        7.6530009105        3.5820786538
  N         3.4776958048        4.7989353338        1.1897976649
  N        -0.1184025947        0.8095325793        3.7575801048
  N        -0.5759018906        6.9317634459        3.8377528980
  H         2.3764092348        2.9935920729        1.3163600825
  H        -1.2158867519        2.6181404264        3.8841045450
  H         0.5213763045        8.7395063285        3.7114756405
  H         1.4598564192        4.4045553441        0.6886103537
  H         3.1047684099        1.2081062395        3.2553432657
  H         1.4412224981        7.3299306627        4.3396691012
  H         3.7943367301        4.6822243887        0.1612509074
  H         0.1989180462        0.9278180902        2.7292823891
  H        -0.8931243447        7.0505248531        4.8662117679
  H         4.2623673217        4.4807291411        1.8268244513
  H         0.6667022363        1.1276397990        4.3943876600
  H        -1.3611229170        7.2495441226        3.2011729737
  H         3.3385793261        5.8237461746        1.3608503225
  H        -0.2608314935       -0.2151952201        3.9304146991
  H        -0.4343813197        5.9068914739        3.6666805084
      40
 i =       20, E =      -225.4793272129
  O        -1.0284813076       10.4038001739        4.5982842163
  O         2.1049949023       10.7789798400        3.8197486786
  C         2.9431987376       10.4906545168        4.7443937119
  C         4.2932458552       10.2200398832        1.0055117043
  N         3.0125044017       10.9419867372        1.2626746806
  H         4.1108444340        9.1327716828        1.1343278800
  H        -0.2160560809       10.5387196308        1.7676387846
  H         2.6983647188       10.8261190875        2.2928116057
  H         2.2249983737       10.6244320055        0.6280801857
  H         3.1532998207       11.9674808081        1.0909372631
  O         0.3650986337        4.2718053912        3.0040151233
  O         3.9322786262        1.3547888534        0.4193418259
  O         2.5502209234        7.4904229775        2.0256656122
  O         2.4778019894        4.6474861639        3.7800764978
  O         0.7988664094        0.9955700091        1.2067219825
  O         0.4364843842        7.1282176172        1.2459099210
  C         1.6381649836        4.3596367126        2.8562261304
  C        -0.0387802468        1.2722025852        0.2779191972
  C         1.2768619947        7.4057915432        2.1722263003
  C         2.2023528447        4.0896334402        1.4497734784
  C        -1.3886899940        1.5338556997        4.0155359516
  C         0.7120660399        7.6667974628        3.5799812057
  N         3.4846457125        4.8087583702        1.1925492951
  N        -0.1084352952        0.8107834861        3.7607770779
  N        -0.5686964690        6.9443501392        3.8358230290
  H         2.3816846118        3.0019852992        1.3185157248
  H        -1.2069908452        2.6209240054        3.8855326336
  H         0.5298296208        8.7536721825        3.7113729635
  H         1.4666346439        4.4116085707        0.6887887690
  H         3.1194283918        1.2118299567        3.2558576890
  H         1.4484890817        7.3447388079        4.3402454854
  H         3.7992629005        4.6927860907        0.1625084901
  H         0.2072728639        0.9284748695        2.7309918204
  H        -0.8842506507        7.0627192528        4.8656120639
  H         4.2710553443        4.4900362789        1.8276366085
  H         0.6785908409        1.1290698993        4.3955946999
  H        -1.3556546554        7.2624808611        3.2011710217
  H         3.3457265846        5.8343265968        1.3634570896
  H        -0.2506104409       -0.2147035724        3.9333185941
  H        -0.4274910356        5.9187188871        3.6649576022
      40
 i =       21, E =      -225.4794267652
  O        -1.0178436309       10.4281812544        4.5994015981
  O         2.1170336665       10.7975713423        3.8202320571
  C         2.9553262662       10.5109669971        4.7448803866
  C         4.2962919727       10.2398768342        1.0036251405
  N         3.0142918773       10.9632564347        1.2606440710
  H         4.1149863621        9.1519210610        1.1327041333
  H        -0.2162392432       10.5559006368        1.7692733526
  H         2.7020754850       10.8474391437        2.2918236670
  H         2.2261277778       10.6440992710        0.6271692486
  H         3.1541201144       11.9898779427        1.0886159898
  O         0.3698180312        4.2850956248        3.0058910126
  O         3.9323488940        1.3507118087        0.4200775122
  O         2.5566975433        7.4976065348        2.0256368018
  O         2.4826000870        4.6552211926        3.7826395223
  O         0.7979274007        0.9997799825        1.2085387466
  O         0.4426030901        7.1435083996        1.2450417372
  C         1.6428272588        4.3687547769        2.8589303886
  C        -0.0400457413        1.2736109671        0.2796250395
  C         1.2833310543        7.4183559711        2.1714022249
  C         2.2059432027        4.0981691677        1.4526762148
  C        -1.3804575229        1.5364251903        4.0195440987
  C         0.7198286439        7.6803042691        3.5792953520
  N         3.4893209713        4.8190621050        1.1954888947
  N        -0.0991856294        0.8112947738        3.7647881289
  N        -0.5619453416        6.9558207405        3.8349814317
  H         2.3842552949        3.0098269885        1.3211548877
  H        -1.1990116687        2.6240126591        3.8876833925
  H         0.5380965063        8.7677694664        3.7123424215
  H         1.4718127044        4.4173258023        0.6883127341
  H         3.1310522674        1.2166147833        3.2563587498
  H         1.4545748551        7.3601938969        4.3426824477
  H         3.8019025259        4.7030120659        0.1643426251
  H         0.2148452015        0.9291392397        2.7339795082
  H        -0.8758363448        7.0745549461        4.8656636081
  H         4.2765009637        4.4988062890        1.8294268198
  H         0.6888157389        1.1306390627        4.3983581242
  H        -1.3496733951        7.2751802877        3.2014382307
  H         3.3510979322        5.8457857737        1.3666165293
  H        -0.2405041048       -0.2153144235        3.9373239981
  H        -0.4216113690        5.9290496117        3.6640158565
      40
 i =       22, E =      -225.4795253714
  O        -1.0098311460       10.4465086695        4.5995903476
  O         2.1228558880       10.8114272448        3.8213394596
  C         2.9602570174       10.5259930837        4.7468488570
  C         4.2947030082       10.2546281730        1.0033144750
  N         3.0128648339       10.9799241963        1.2593898548
  H         4.1155755994        9.1659139671        1.1313328599
  H        -0.2158743168       10.5671846275        1.7718341103
  H         2.7019976800       10.8635054489        2.2905925468
  H         2.2254216404       10.6585042601        0.6259041854
  H         3.1512799206       12.0076308462        1.0865510004
  O         0.3723412412        4.2952590013        3.0089960875
  O         3.9288416819        1.3473783313        0.4221125880
  O         2.5591708730        7.5023344467        2.0246097286
  O         2.4840526417        4.6610716146        3.7848766915
  O         0.7969218346        1.0022657151        1.2097326113
  O         0.4459185703        7.1541572020        1.2448230637
  C         1.6451778171        4.3754468758        2.8604266030
  C        -0.0403826452        1.2742963917        0.2799955308
  C         1.2859428402        7.4272287099        2.1720263886
  C         2.2066385977        4.1045619752        1.4542019357
  C        -1.3738101852        1.5384342699        4.0222777431
  C         0.7242456081        7.6904164916        3.5800995877
  N         3.4897716786        4.8276027446        1.1978422206
  N        -0.0928934278        0.8109245682        3.7682888492
  N        -0.5571947319        6.9636048258        3.8349431824
  H         2.3828617765        3.0155159392        1.3236891166
  H        -1.1936668673        2.6265863286        3.8896926425
  H         0.5440691593        8.7785107451        3.7136397608
  H         1.4737083422        4.4201468252        0.6870633193
  H         3.1360068996        1.2217186952        3.2561842996
  H         1.4577168549        7.3731664914        4.3460556225
  H         3.8009088078        4.7108197622        0.1665731759
  H         0.2198720491        0.9295094337        2.7375085588
  H        -0.8699352395        7.0832404123        4.8655430508
  H         4.2764135202        4.5052233380        1.8317649707
  H         0.6947458733        1.1318813742        4.4017353616
  H        -1.3443720001        7.2846975235        3.2013278982
  H         3.3527654488        5.8554781378        1.3696213417
  H        -0.2327806695       -0.2167644093        3.9412050191
  H        -0.4182605975        5.9357120727        3.6635041844
      40
 i =       23, E =      -225.4795970879
  O        -1.0043815957       10.4577095485        4.5982119882
  O         2.1233970782       10.8196411109        3.8217542376
  C         2.9599373062       10.5352656994        4.7484342511
  C         4.2898669661       10.2635580998        1.0041050374
  N         3.0096090654       10.9902408122        1.2586755825
  H         4.1131133684        9.1743185875        1.1299856677
  H        -0.2153293480       10.5730674412        1.7738146615
  H         2.6994286546       10.8733185356        2.2890883001
  H         2.2235973994       10.6671003192        0.6244840515
  H         3.1468255085       12.0183688783        1.0847347504
  O         0.3723244941        4.3016468533        3.0118449449
  O         3.9231039724        1.3454070829        0.4245289438
  O         2.5591453282        7.5048880148        2.0226613682
  O         2.4831004649        4.6645221637        3.7859666961
  O         0.7961373773        1.0033410794        1.2102118417
  O         0.4466876459        7.1600716500        1.2447013641
  C         1.6451680369        4.3797680013        2.8603730860
  C        -0.0403242619        1.2742946292        0.2793619363
  C         1.2859025371        7.4319821986        2.1730430470
  C         2.2057669158        4.1085515214        1.4540533336
  C        -1.3689148810        1.5395007780        4.0226023421
  C         0.7251406016        7.6962752914        3.5812800678
  N         3.4873029279        4.8330798981        1.1990868571
  N        -0.0897138626        0.8103865823        3.7700357032
  N        -0.5546373225        6.9679479671        3.8347631752
  H         2.3797327697        3.0190705459        1.3256068943
  H        -1.1905258653        2.6280028326        3.8908674516
  H         0.5468911784        8.7847462254        3.7138957352
  H         1.4732092558        4.4210321323        0.6857745311
  H         3.1356983211        1.2256608420        3.2553338791
  H         1.4582402148        7.3817528755        4.3482233927
  H         3.7977161208        4.7157322992        0.1685403131
  H         0.2222762159        0.9295647437        2.7401284328
  H        -0.8667849074        7.0882295173        4.8645240298
  H         4.2726922864        4.5091794836        1.8336905605
  H         0.6967662124        1.1325156978        4.4041242410
  H        -1.3405205782        7.2902502018        3.2003312991
  H         3.3513963200        5.8614403116        1.3717948399
  H        -0.2283736082       -0.2177104326        3.9436397509
  H        -0.4168920413        5.9395962775        3.6625917250
      40
 i =       24, E =      -225.4796405305
  O        -1.0001482519       10.4651044841        4.5963567940
  O         2.1228212677       10.8248984334        3.8215350250
  C         2.9594998804       10.5418383032        4.7487967130
  C         4.2855939427       10.2695487581        1.0048471853
  N         3.0070463375       10.9966444314        1.2581225355
  H         4.1102616691        9.1800715822        1.1286157387
  H        -0.2149140843       10.5772279447        1.7745424233
  H         2.6972709005       10.8797730550        2.2877481831
  H         2.2222050192       10.6728910108        0.6232307344
  H         3.1437777207       12.0245294903        1.0831822676
  O         0.3714339484        4.3059024218        3.0135430118
  O         3.9182634518        1.3446166620        0.4262424474
  O         2.5593684445        7.5069259574        2.0208096629
  O         2.4824390087        4.6666190282        3.7860530801
  O         0.7959032891        1.0039943001        1.2101462496
  O         0.4466336457        7.1639088672        1.2446147825
  C         1.6444740962        4.3831579357        2.8598283359
  C        -0.0405083165        1.2740396072        0.2787253966
  C         1.2859336133        7.4347454033        2.1734988233
  C         2.2053445772        4.1113538886        1.4533520232
  C        -1.3651399741        1.5399073857        4.0217092643
  C         0.7249419865        7.6997751707        3.5818974421
  N         3.4851502405        4.8363210490        1.1995959650
  N        -0.0877500809        0.8103284172        3.7704941333
  N        -0.5530836230        6.9710903652        3.8341805555
  H         2.3780015517        3.0217057532        1.3269940003
  H        -1.1878999152        2.6285183357        3.8915727292
  H         0.5479400002        8.7883493623        3.7130296930
  H         1.4725768200        4.4219521574        0.6851186847
  H         3.1347768822        1.2279193821        3.2545483047
  H         1.4583336427        7.3870322062        4.3486624232
  H         3.7951637682        4.7190417004        0.1698439580
  H         0.2236547524        0.9295420286        2.7414571981
  H        -0.8648247375        7.0913706694        4.8631301290
  H         4.2694768200        4.5120104916        1.8348779928
  H         0.6976912479        1.1327466024        4.4053092065
  H        -1.3378367771        7.2936558997        3.1989095776
  H         3.3496823198        5.8644570510        1.3731930793
  H        -0.2259802358       -0.2175063440        3.9448059368
  H        -0.4157423166        5.9429718825        3.6612962459
      40
 i =       25, E =      -225.4796771905
  O        -0.9960503937       10.4716958785        4.5947808456
  O         2.1222569012       10.8296257752        3.8218044429
  C         2.9600755295       10.5482029621        4.7488366689
  C         4.2825003409       10.2750954506        1.0053417580
  N         3.0051530828       11.0021288557        1.2576549267
  H         4.1075898064        9.1854708849        1.1271889977
  H        -0.2143545832       10.5814565818        1.7748792903
  H         2.6957169158       10.8856398667        2.2866921723
  H         2.2213138461       10.6782933978        0.6219577302
  H         3.1418979867       12.0295109192        1.0817357253
  O         0.3705764547        4.3096211061        3.0149295321
  O         3.9143770180        1.3445445928        0.4276020474
  O         2.5601802553        7.5093605354        2.0192656147
  O         2.4828266096        4.6684196563        3.7856442207
  O         0.7963233817        1.0044792768        1.2094893956
  O         0.4462392371        7.1673190950        1.2451048973
  C         1.6438225172        4.3866687834        2.8595695279
  C        -0.0409233213        1.2736635494        0.2783213279
  C         1.2865625768        7.4370641447        2.1736714107
  C         2.2052176089        4.1140297187        1.4528350913
  C        -1.3618452122        1.5400756077        4.0209418124
  C         0.7250878599        7.7027416732        3.5823100401
  N         3.4837769835        4.8389283976        1.1999819709
  N        -0.0857405739        0.8105820674        3.7708317079
  N        -0.5517005248        6.9742700566        3.8336865763
  H         2.3775403144        3.0242757415        1.3284416855
  H        -1.1849250964        2.6287230623        3.8926172551
  H         0.5485185522        8.7913399144        3.7118308797
  H         1.4720999013        4.4232446307        0.6847888576
  H         3.1342918961        1.2295378477        3.2540554748
  H         1.4589723251        7.3914018691        4.3487353991
  H         3.7934602476        4.7220784195        0.1708808850
  H         0.2250574855        0.9295230621        2.7424573740
  H        -0.8630228533        7.0941921785        4.8620164719
  H         4.2671625358        4.5147487384        1.8360510594
  H         0.6987545289        1.1328713965        4.4065375947
  H        -1.3354144079        7.2966403141        3.1974226113
  H         3.3482563754        5.8665415597        1.3744808435
  H        -0.2241093553       -0.2167387038        3.9458602674
  H        -0.4141839595        5.9466666319        3.6600913444
      40
 i =       26, E =      -225.4797261592
  O        -0.9901418282       10.4814225526        4.5933007670
  O         2.1217639084       10.8368329952        3.8234962849
  C         2.9620493639       10.5579178179        4.7492922670
  C         4.2796324233       10.2834770714        1.0056991667
  N         3.0030122774       11.0102563648        1.2571227654
  H         4.1040759203        9.1936839879        1.1251297101
  H        -0.2132069295       10.5881665175        1.7755185236
  H         2.6939847172       10.8944937847        2.2856673236
  H         2.2204775309       10.6865077305        0.6200129436
  H         3.1401742089       12.0369384302        1.0797889855
  O         0.3698680479        4.3149813376        3.0171792272
  O         3.9098474414        1.3450453604        0.4294463549
  O         2.5617699681        7.5136205191        2.0175017590
  O         2.4846284912        4.6711646713        3.7848535695
  O         0.7976148456        1.0049476716        1.2078612586
  O         0.4454708035        7.1722344417        1.2468170956
  C         1.6432702259        4.3920759695        2.8599021860
  C        -0.0416182447        1.2731154336        0.2780170573
  C         1.2880543981        7.4405839846        2.1739470126
  C         2.2049116428        4.1180816851        1.4527486077
  C        -1.3576699313        1.5403063796        4.0208488578
  C         0.7264071557        7.7072162146        3.5829628287
  N         3.4826509393        4.8427061097        1.2007301460
  N        -0.0823884443        0.8111337219        3.7718776808
  N        -0.5496053197        6.9792642281        3.8334980158
  H         2.3779699761        3.0281850822        1.3309127556
  H        -1.1800406984        2.6289819006        3.8950088094
  H         0.5493554452        8.7958305596        3.7102996298
  H         1.4715196393        4.4255156411        0.6844551635
  H         3.1342018631        1.2316974645        3.2538189877
  H         1.4608202528        7.3977320438        4.3493819709
  H         3.7919246718        4.7266436921        0.1722386862
  H         0.2275336578        0.9295381463        2.7440794029
  H        -0.8603353056        7.0985035229        4.8612761777
  H         4.2647889260        4.5189196816        1.8381928838
  H         0.7008285955        1.1331085980        4.4091654779
  H        -1.3318911734        7.3011930536        3.1954903943
  H         3.3466412018        5.8695639938        1.3765468024
  H        -0.2214136726       -0.2154976527        3.9479327323
  H        -0.4113538407        5.9523854622        3.6588868930
      40
 i =       27, E =      -225.4797852432
  O        -0.9824575727       10.4950650869        4.5923777497
  O         2.1216707596       10.8473417949        3.8273413848
  C         2.9656045813       10.5715174507        4.7507499840
  C         4.2775672927       10.2953333867        1.0057432100
  N         3.0007408056       11.0218312724        1.2565823256
  H         4.0997707964        9.2054282752        1.1224288810
  H        -0.2113147845       10.5980181251        1.7767337251
  H         2.6920527048       10.9070832875        2.2849276424
  H         2.2197254350       10.6982181551        0.6173413635
  H         3.1387263781       12.0478248006        1.0774316722
  O         0.3697937252        4.3223678818        3.0206887404
  O         3.9050303407        1.3462334157        0.4319077790
  O         2.5639878132        7.5201947597        2.0157036677
  O         2.4880628724        4.6752767865        3.7838492162
  O         0.7998338014        1.0052315322        1.2050999446
  O         0.4444761293        7.1788900591        1.2501843069
  C         1.6431550447        4.3994912468        2.8611591919
  C        -0.0424564493        1.2725874872        0.2778344712
  C         1.2904219919        7.4459133895        2.1745930941
  C         2.2040691401        4.1237382530        1.4535557100
  C        -1.3528521759        1.5407937491        4.0222162290
  C         0.7296187143        7.7138060530        3.5839903308
  N         3.4818809900        4.8480672775        1.2020787601
  N        -0.0774500643        0.8119865957        3.7741537013
  N        -0.5465559924        6.9864815849        3.8339798304
  H         2.3794590072        3.0337316330        1.3347243324
  H        -1.1729311789        2.6294371526        3.8993353710
  H         0.5506517561        8.8023846159        3.7087191668
  H         1.4708389432        4.4290126078        0.6841083085
  H         3.1347204910        1.2345567298        3.2541200226
  H         1.4642362981        7.4065617555        4.3511958957
  H         3.7907984197        4.7330617835        0.1739247077
  H         0.2314776964        0.9296546353        2.7466249881
  H        -0.8566680527        7.1047968746        4.8614787219
  H         4.2625589708        4.5247906143        1.8416621238
  H         0.7042332692        1.1336052644        4.4138327628
  H        -1.3271024467        7.3078650005        3.1933509239
  H         3.3449195287        5.8741603741        1.3795901957
  H        -0.2176630979       -0.2140127324        3.9515066869
  H        -0.4069860574        5.9603051663        3.6580927251
      40
 i =       28, E =      -225.4798345725
  O        -0.9758800295       10.5082897603        4.5925183742
  O         2.1223385744       10.8581005137        3.8321235748
  C         2.9694309434       10.5843707519        4.7529468480
  C         4.2772562623       10.3068558545        1.0053406701
  N         2.9993038372       11.0332618828        1.2562120582
  H         4.0961875969        9.2170782902        1.1199997589
  H        -0.2093530107       10.6081105982        1.7780473373
  H         2.6905724833       10.9193976185        2.2847993664
  H         2.2193407829       10.7097510367        0.6149531407
  H         3.1381720439       12.0589579341        1.0756196785
  O         0.3707090094        4.3294049283        3.0243057864
  O         3.9019041590        1.3477750633        0.4341552944
  O         2.5658529036        7.5271297730        2.0146077333
  O         2.4918024380        4.6796969384        3.7831288212
  O         0.8020528304        1.0050540478        1.2022355110
  O         0.4438647563        7.1850266796        1.2540464824
  C         1.6437754326        4.4061767702        2.8629393584
  C        -0.0429784125        1.2725441204        0.2778048256
  C         1.2927141765        7.4517516949        2.1755347963
  C         2.2028465796        4.1290951328        1.4551838230
  C        -1.3491997186        1.5415503867        4.0248861190
  C         0.7338761449        7.7206530311        3.5850152087
  N         3.4816764812        4.8533565473        1.2036586789
  N        -0.0726998113        0.8128748912        3.7770312025
  N        -0.5434236414        6.9936744466        3.8350504868
  H         2.3815858315        3.0391911701        1.3386679721
  H        -1.1659787920        2.6300097324        3.9043246296
  H         0.5520036720        8.8090600384        3.7076592038
  H         1.4703666901        4.4327963506        0.6839830338
  H         3.1358315343        1.2370682747        3.2550602562
  H         1.4680800725        7.4149847005        4.3536259812
  H         3.7906153008        4.7392108549        0.1753287461
  H         0.2357248245        0.9299177003        2.7492717284
  H        -0.8533485368        7.1112316079        4.8627379451
  H         4.2613488066        4.5304455422        1.8452738679
  H         0.7078590451        1.1343065109        4.4189873248
  H        -1.3226792019        7.3146900208        3.1919395848
  H         3.3436727040        5.8791072708        1.3825118839
  H        -0.2141575339       -0.2129284289        3.9553964895
  H        -0.4024768946        5.9677607284        3.6581946102
      40
 i =       29, E =      -225.4798638363
  O        -0.9727262471       10.5164164958        4.5931839122
  O         2.1235054813       10.8654082555        3.8352990832
  C         2.9718011112       10.5917645477        4.7546451499
  C         4.2781328435       10.3139437270        1.0047442205
  N         2.9990983808       11.0405071788        1.2560120920
  H         4.0944447815        9.2245280142        1.1186313296
  H        -0.2081814419       10.6149225695        1.7786697402
  H         2.6898996465       10.9270468357        2.2849797400
  H         2.2193213507       10.7170538159        0.6138062571
  H         3.1384644755       12.0663337420        1.0749854713
  O         0.3720419539        4.3336198399        3.0264499445
  O         3.9012051329        1.3489891510        0.4354004331
  O         2.5666318468        7.5318868628        2.0143654846
  O         2.4940048850        4.6829731065        3.7829758235
  O         0.8031777223        1.0044984888        1.2006329313
  O         0.4440162971        7.1884883856        1.2564275871
  C         1.6447626706        4.4095961336        2.8642396079
  C        -0.0429785335        1.2731225298        0.2778898775
  C         1.2939341880        7.4561816943        2.1762637327
  C         2.2019037756        4.1322189963        1.4566958475
  C        -1.3476787760        1.5423517619        4.0272748631
  C         0.7371087517        7.7253814526        3.5855039038
  N         3.4817867141        4.8567069434        1.2047758739
  N        -0.0700702494        0.8134767236        3.7790632977
  N        -0.5413155178        6.9982806297        3.8359261035
  H         2.3833190399        3.0426438642        1.3411349781
  H        -1.1618434726        2.6305120947        3.9077296460
  H         0.5528584807        8.8135162709        3.7071557404
  H         1.4702832163        4.4355675373        0.6841909781
  H         3.1369944099        1.2382847148        3.2561084510
  H         1.4706165477        7.4199553635        4.3552340823
  H         3.7911843576        4.7428766928        0.1760205948
  H         0.2386614354        0.9302351230        2.7508781111
  H        -0.8516678571        7.1155473738        4.8639936669
  H         4.2612942618        4.5338898878        1.8473742828
  H         0.7101934588        1.1349452660        4.4221149539
  H        -1.3202330457        7.3192372579        3.1916336446
  H         3.3431475308        5.8826074375        1.3840261399
  H        -0.2122399638       -0.2125576757        3.9577213817
  H        -0.3995919250        5.9721525793        3.6588403344
      40
 i =       30, E =      -225.4798817004
  O        -0.9715734284       10.5210112106        4.5934624155
  O         2.1245093240       10.8702661339        3.8365613538
  C         2.9727457236       10.5955173787        4.7553817557
  C         4.2787712062       10.3180112228        1.0042604417
  N         2.9992877435       11.0448678201        1.2557996882
  H         4.0935636997        9.2290141978        1.1178717431
  H        -0.2075786409       10.6192761153        1.7786295326
  H         2.6893971389       10.9315163951        2.2849132171
  H         2.2192760317       10.7214727657        0.6134528958
  H         3.1388224408       12.0709287492        1.0749914481
  O         0.3730586588        4.3359033464        3.0274196093
  O         3.9012750592        1.3498620997        0.4361246805
  O         2.5667148678        7.5350028385        2.0142483850
  O         2.4947485191        4.6854147909        3.7830841169
  O         0.8034449679        1.0037692466        1.2000912603
  O         0.4445155469        7.1901681008        1.2572986949
  C         1.6455529331        4.4109283890        2.8648668185
  C        -0.0427492662        1.2739915551        0.2780415360
  C         1.2943004283        7.4594568877        2.1765595888
  C         2.2013467173        4.1338693633        1.4575909475
  C        -1.3471163341        1.5431004264        4.0285920098
  C         0.7388747690        7.7285260888        3.5855411962
  N         3.4816990645        4.8587424345        1.2053971301
  N        -0.0690197306        0.8138389751        3.7800164023
  N        -0.5400523730        7.0010337963        3.8362254927
  H         2.3843327088        3.0446858266        1.3423885225
  H        -1.1597853730        2.6309612673        3.9094934824
  H         0.5532409005        8.8163979633        3.7066482509
  H         1.4702465361        4.4374689056        0.6845431470
  H         3.1376759134        1.2387593989        3.2568237955
  H         1.4718970138        7.4226670067        4.3557506263
  H         3.7917939483        4.7449031692        0.1764007392
  H         0.2405273614        0.9304937509        2.7516290728
  H        -0.8512089268        7.1182788499        4.8644583540
  H         4.2614456697        4.5358929639        1.8481803665
  H         0.7113535044        1.1354302528        4.4232703819
  H        -1.3191233714        7.3220770061        3.1917271418
  H         3.3427778068        5.8849339609        1.3844276371
  H        -0.2114602482       -0.2125041016        3.9585118448
  H        -0.3980529300        5.9745686748        3.6593796169
      40
 i =       31, E =      -225.4798993734
  O        -0.9705522476       10.5257296018        4.5930903557
  O         2.1252417345       10.8759038659        3.8369527658
  C         2.9730904818       10.5993484059        4.7554578217
  C         4.2787039775       10.3223893457        1.0038476843
  N         2.9992943259       11.0496842199        1.2554222054
  H         4.0923369031        9.2338499333        1.1170016652
  H        -0.2069208525       10.6240562358        1.7781562737
  H         2.6884221973       10.9363797190        2.2843521251
  H         2.2189812982       10.7264050894        0.6132118031
  H         3.1389438366       12.0759394842        1.0751592979
  O         0.3737801754        4.3381367432        3.0281846044
  O         3.9009489620        1.3509753185        0.4371027784
  O         2.5665841046        7.5386314510        2.0137579780
  O         2.4949352205        4.6884133453        3.7831989697
  O         0.8034882672        1.0026669363        1.1998695999
  O         0.4450688818        7.1916934072        1.2575700948
  C         1.6461399981        4.4121190551        2.8652693697
  C        -0.0424670822        1.2751262668        0.2783328301
  C         1.2943650537        7.4632505429        2.1765059187
  C         2.2008755973        4.1355971375        1.4581382022
  C        -1.3463829708        1.5440262550        4.0292778413
  C         0.7400510334        7.7320749925        3.5853680832
  N         3.4811905933        4.8610299675        1.2058957554
  N        -0.0683189847        0.8141965663        3.7804888468
  N        -0.5388654681        7.0039889290        3.8360904995
  H         2.3850871469        3.0468432484        1.3434529131
  H        -1.1579443175        2.6315909387        3.9108336461
  H         0.5534119264        8.8197078219        3.7056526522
  H         1.4699337695        4.4395584293        0.6850288571
  H         3.1378656859        1.2392648631        3.2573623124
  H         1.4728985497        7.4255920808        4.3556114600
  H         3.7922813759        4.7470781351        0.1769667669
  H         0.2425072632        0.9307347960        2.7522277995
  H        -0.8512303701        7.1212664952        4.8641509340
  H         4.2612300431        4.5381518247        1.8485968037
  H         0.7121740372        1.1359293330        4.4236447935
  H        -1.3181502892        7.3251426070        3.1917160643
  H         3.3420177012        5.8874953076        1.3843867113
  H        -0.2109615902       -0.2124069121        3.9585961598
  H        -0.3966876073        5.9772014792        3.6597457539
      40
 i =       32, E =      -225.4799216386
  O        -0.9687041932       10.5329238529        4.5918168625
  O         2.1258167827       10.8848743474        3.8367396007
  C         2.9733183175       10.6057284844        4.7547736454
  C         4.2776639856       10.3293873363        1.0033948433
  N         2.9988807883       11.0573845196        1.2547259333
  H         4.0901413946        9.2413229030        1.1156281144
  H        -0.2058401243       10.6314464967        1.7771275438
  H         2.6866056676       10.9441262305        2.2830228829
  H         2.2183226715       10.7343380358        0.6127768114
  H         3.1387890647       12.0837383651        1.0753721295
  O         0.3742742673        4.3414144612        3.0291888666
  O         3.8997190444        1.3528595416        0.4388594676
  O         2.5665228693        7.5445211017        2.0125762553
  O         2.4949822596        4.6931963337        3.7832836870
  O         0.8035747555        1.0008948041        1.1997469526
  O         0.4456743823        7.1940805654        1.2574980132
  C         1.6465874894        4.4143573171        2.8657505645
  C        -0.0422024102        1.2766480539        0.2789723429
  C         1.2944390400        7.4689469538        2.1759601561
  C         2.2004722207        4.1384176326        1.4585012590
  C        -1.3447935411        1.5454110120        4.0295384932
  C         0.7410494099        7.7375861318        3.5849745422
  N         3.4801908875        4.8647227370        1.2064738531
  N        -0.0673167149        0.8147075326        3.7807055452
  N        -0.5373126953        7.0086032908        3.8354786803
  H         2.3859312755        3.0501040708        1.3448157506
  H        -1.1553092028        2.6327165548        3.9123280577
  H         0.5535254343        8.8250548799        3.7037769158
  H         1.4691771772        4.4426880789        0.6858090162
  H         3.1376403080        1.2402567928        3.2578972435
  H         1.4741891283        7.4304058174        4.3547855188
  H         3.7927097735        4.7505914996        0.1780531375
  H         0.2454232839        0.9310187539        2.7530176951
  H        -0.8514592078        7.1258982982        4.8628862419
  H         4.2604444624        4.5418918258        1.8489824869
  H         0.7131262450        1.1365803124        4.4236339512
  H        -1.3166942262        7.3298430231        3.1913739233
  H         3.3405633577        5.8913856964        1.3840609797
  H        -0.2103352139       -0.2120552933        3.9581719648
  H        -0.3948050060        5.9815560054        3.6599519911
      40
 i =       33, E =      -225.4799455937
  O        -0.9658182279       10.5425525463        4.5897999749
  O         2.1264029594       10.8969722737        3.8359161525
  C         2.9739149264       10.6151656191        4.7532612119
  C         4.2757792293       10.3391022100        1.0028560565
  N         2.9980472262       11.0680205155        1.2537585048
  H         4.0873226483        9.2512951059        1.1139359261
  H        -0.2044323156       10.6413326558        1.7755908530
  H         2.6843411535       10.9547851628        2.2810797521
  H         2.2174471865       10.7453143973        0.6120602711
  H         3.1384792188       12.0943121134        1.0755400628
  O         0.3744791406        4.3456584165        3.0303931746
  O         3.8976923985        1.3554251271        0.4413125310
  O         2.5669013307        7.5526178328        2.0108137712
  O         2.4951794104        4.6995361645        3.7834261158
  O         0.8038002298        0.9987944345        1.1998011154
  O         0.4463246388        7.1976870076        1.2570711690
  C         1.6468584012        4.4181614215        2.8664654085
  C        -0.0421202121        1.2781661875        0.2800712847
  C         1.2948548126        7.4761339209        2.1748239929
  C         2.2004632174        4.1424302672        1.4587486495
  C        -1.3421736192        1.5471413133        4.0294778901
  C         0.7418241003        7.7449358333        3.5843361223
  N         3.4791115119        4.8698380398        1.2071102778
  N        -0.0657319017        0.8153602759        3.7807217736
  N        -0.5355331317        7.0148792609        3.8344672365
  H         2.3869531918        3.0543433176        1.3463189821
  H        -1.1519233553        2.6343944492        3.9138273254
  H         0.5537600720        8.8324704649        3.7013120162
  H         1.4681983220        4.4467277880        0.6869028223
  H         3.1373483966        1.2418801392        3.2584852878
  H         1.4758229367        7.4372909215        4.3533037962
  H         3.7930959421        4.7554966220        0.1795956736
  H         0.2490833948        0.9313312256        2.7539673911
  H        -0.8515773062        7.1321387887        4.8608258159
  H         4.2593499178        4.5471943199        1.8494267071
  H         0.7143846509        1.1372946282        4.4234160642
  H        -1.3147500796        7.3361021221        3.1906391358
  H         3.3387470902        5.8965152040        1.3835626843
  H        -0.2094060031       -0.2113617933        3.9573903897
  H        -0.3924247456        5.9877606222        3.6599485176
      40
 i =       34, E =      -225.4799685044
  O        -0.9624239968       10.5530026451        4.5877590313
  O         2.1273632024       10.9100736868        3.8347072952
  C         2.9752527054       10.6264405529        4.7513413002
  C         4.2737945453       10.3499878625        1.0021502737
  N         2.9971232850       11.0798930493        1.2527490384
  H         4.0848467020        9.2620594178        1.1124555006
  H        -0.2031206566       10.6520640532        1.7738299580
  H         2.6825096580       10.9665985077        2.2791659140
  H         2.2166899189       10.7575725756        0.6111549320
  H         3.1383125359       12.1060198511        1.0756450726
  O         0.3745567158        4.3500922099        3.0315596320
  O         3.8956633879        1.3581238196        0.4438966509
  O         2.5678903128        7.5615366582        2.0090324086
  O         2.4956876902        4.7062260852        3.7838235173
  O         0.8040954575        0.9970582884        1.2001789108
  O         0.4471165046        7.2022904657        1.2563501020
  C         1.6470617373        4.4232211043        2.8674578737
  C        -0.0422868756        1.2791904604        0.2815131364
  C         1.2958070176        7.4834056378        2.1733350447
  C         2.2010835952        4.1470070630        1.4591132628
  C        -1.3389960649        1.5488966458        4.0295105118
  C         0.7424099427        7.7528908960        3.5834873262
  N         3.4785774606        4.8755391425        1.2077377722
  N        -0.0636291028        0.8160600157        3.7807241500
  N        -0.5338797897        7.0218206934        3.8333976633
  H         2.3881436774        3.0587881889        1.3475654348
  H        -1.1484419470        2.6363858573        3.9150382550
  H         0.5542947316        8.8407649851        3.6990905185
  H         1.4675185186        4.4509566434        0.6882276081
  H         3.1375870510        1.2439437033        3.2592543919
  H         1.4775564591        7.4452442787        4.3515286856
  H         3.7935111696        4.7609866835        0.1811604526
  H         0.2526997331        0.9316596724        2.7548611793
  H        -0.8512534420        7.1389965215        4.8587356190
  H         4.2585808420        4.5532359904        1.8499695453
  H         0.7159843651        1.1379066703        4.4233004901
  H        -1.3127178979        7.3428720165        3.1897158725
  H         3.3373018027        5.9020636901        1.3830711307
  H        -0.2081632942       -0.2104517243        3.9566083493
  H        -0.3899549759        5.9948312186        3.6598436988
      40
 i =       35, E =      -225.4799901903
  O        -0.9593209807       10.5626336370        4.5863192045
  O         2.1287439646       10.9222786459        3.8334805901
  C         2.9771004534       10.6378907329        4.7496144442
  C         4.2722984589       10.3604147276        1.0012113664
  N         2.9963571086       11.0912709849        1.2519139234
  H         4.0832424594        9.2720615964        1.1115668469
  H        -0.2022135623       10.6620577899        1.7721078922
  H         2.6815472942       10.9777865796        2.2778684263
  H         2.2161929692       10.7693495324        0.6101623699
  H         3.1384053781       12.1172710340        1.0757711142
  O         0.3747168402        4.3539391426        3.0325758260
  O         3.8942831219        1.3605817872        0.4461778035
  O         2.5692042177        7.5700233731        2.0077042539
  O         2.4963718015        4.7122928367        3.7845959951
  O         0.8043620592        0.9959959087        1.2008998229
  O         0.4480603074        7.2072749025        1.2555092013
  C         1.6472978174        4.4287701078        2.8686589026
  C        -0.0425806854        1.2795710032        0.2830608074
  C         1.2971031449        7.4897125058        2.1718949473
  C         2.2021268487        4.1514342498        1.4598401160
  C        -1.3359912877        1.5504578172        4.0300818552
  C         0.7428937120        7.7603306849        3.5825006333
  N         3.4787394634        4.8809828985        1.2083270422
  N        -0.0613729441        0.8167288831        3.7809206649
  N        -0.5326212774        7.0284435996        3.8326162073
  H         2.3893593899        3.0628089845        1.3483360025
  H        -1.1454945325        2.6383742060        3.9158948073
  H         0.5550782779        8.8486914743        3.6977373614
  H         1.4673696109        4.4547350715        0.6897024051
  H         3.1384656490        1.2461833551        3.2603462679
  H         1.4790536891        7.4531621619        4.3498678724
  H         3.7939186595        4.7662107147        0.1823361851
  H         0.2555898343        0.9320141999        2.7555218146
  H        -0.8504711486        7.1455208995        4.8573745918
  H         4.2584178830        4.5591623898        1.8506902017
  H         0.7177424180        1.1383116448        4.4236121131
  H        -1.3110258241        7.3491578172        3.1888279149
  H         3.3365558355        5.9073237861        1.3826885205
  H        -0.2068056341       -0.2095464676        3.9561191588
  H        -0.3878146873        6.0016631086        3.6598616259
      40
 i =       36, E =      -225.4800105484
  O        -0.9568920180       10.5710820215        4.5856239185
  O         2.1304260078       10.9332314784        3.8324680268
  C         2.9790088921       10.6487553870        4.7484332370
  C         4.2713854058       10.3699269098        0.9999855348
  N         2.9957697293       11.1016762028        1.2512990688
  H         4.0823611806        9.2810793818        1.1112655697
  H        -0.2017635415       10.6709481374        1.7705028806
  H         2.6813202899       10.9878854770        2.2773881951
  H         2.2158406912       10.7802146080        0.6090764832
  H         3.1386455397       12.1276965696        1.0759803086
  O         0.3750941171        4.3570588746        3.0335075202
  O         3.8936473865        1.3627385681        0.4480940113
  O         2.5704539389        7.5777627049        2.0069248027
  O         2.4969752369        4.7176212038        3.7857366169
  O         0.8045363326        0.9955001106        1.2018862283
  O         0.4491509135        7.2122899987        1.2546881193
  C         1.6476186954        4.4342571792        2.8699627917
  C        -0.0428185218        1.2795413985        0.2845420081
  C         1.2984332320        7.4950748444        2.1707706148
  C         2.2031947291        4.1554821294        1.4610704018
  C        -1.3335480795        1.5518243827        4.0314219023
  C         0.7434113703        7.7670348059        3.5813895605
  N         3.4793142171        4.8859304157        1.2089192816
  N        -0.0592381139        0.8173804191        3.7814381607
  N        -0.5317404877        7.0345310935        3.8322252602
  H         2.3904775535        3.0664090332        1.3487158318
  H        -1.1431965631        2.6401567358        3.9165669251
  H         0.5559589000        8.8558193999        3.6973133995
  H         1.4676724492        4.4579464078        0.6913005182
  H         3.1397405355        1.2484961232        3.2618293752
  H         1.4801477911        7.4607188367        4.3485022071
  H         3.7941923121        4.7709272124        0.1829567103
  H         0.2575907505        0.9324293553        2.7558881558
  H        -0.8493396363        7.1515045347        4.8570513453
  H         4.2587365179        4.5647555062        1.8516981223
  H         0.7195400712        1.1385004204        4.4245440654
  H        -1.3098225346        7.3547260254        3.1880115183
  H         3.3363543309        5.9121937120        1.3824384278
  H        -0.2054689150       -0.2087683886        3.9560290209
  H        -0.3861189820        6.0078993011        3.6601254925
      40
 i =       37, E =      -225.4800283816
  O        -0.9551821668       10.5784500624        4.5854954097
  O         2.1322666869       10.9429044676        3.8317230821
  C         2.9805997507       10.6583754036        4.7478645909
  C         4.2708967783       10.3783702599        0.9985419335
  N         2.9953403144       11.1108823324        1.2508465887
  H         4.0818501449        9.2892417219        1.1112992364
  H        -0.2017178921       10.6787016366        1.7690388542
  H         2.6815402988       10.9967588888        2.2776041178
  H         2.2154809754       10.7900141405        0.6079285750
  H         3.1388583904       12.1370818485        1.0762458323
  O         0.3757122086        4.3596367183        3.0343677373
  O         3.8935535254        1.3644966351        0.4496317742
  O         2.5713734564        7.5845239587        2.0065873809
  O         2.4972829689        4.7222809708        3.7870654628
  O         0.8045786541        0.9953823237        1.2029865915
  O         0.4503720568        7.2170539598        1.2539533931
  C         1.6480507335        4.4390767859        2.8711765308
  C        -0.0428559819        1.2795227136        0.2858034894
  C         1.2995299058        7.4998560317        2.1700715069
  C         2.2039822731        4.1590663308        1.4627005973
  C        -1.3317550861        1.5530128657        4.0333769940
  C         0.7440455822        7.7729552006        3.5801852174
  N         3.4799154564        4.8902622629        1.2095340887
  N        -0.0574194174        0.8180489086        3.7822391694
  N        -0.5310684798        7.0400334645        3.8321061078
  H         2.3914214997        3.0697757714        1.3489204280
  H        -1.1414160271        2.6415246930        3.9172224425
  H         0.5567790022        8.8618827512        3.6974899766
  H         1.4682613191        4.4606555111        0.6929209356
  H         3.1411188719        1.2507317596        3.2635708878
  H         1.4808097789        7.4676656068        4.3474445479
  H         3.7942075031        4.7750555193        0.1830332426
  H         0.2587740098        0.9329245494        2.7559560755
  H        -0.8479631682        7.1568867784        4.8576289390
  H         4.2592949480        4.5699071352        1.8529536501
  H         0.7213067486        1.1384978197        4.4259887356
  H        -1.3090850434        7.3595244184        3.1872226569
  H         3.3364222690        5.9166131649        1.3823133845
  H        -0.2042089580       -0.2081403114        3.9562756317
  H        -0.3848391784        6.0134115031        3.6605562652
      40
 i =       38, E =      -225.4800422548
  O        -0.9541505301       10.5844062091        4.5855655094
  O         2.1338477526       10.9507573771        3.8311854348
  C         2.9815002237       10.6656797712        4.7476928256
  C         4.2705130126       10.3851765061        0.9971724961
  N         2.9950083546       11.1182038264        1.2504954579
  H         4.0813567075        9.2961434200        1.1113419485
  H        -0.2019085418       10.6848835497        1.7677830568
  H         2.6818573483       11.0038274273        2.2781205469
  H         2.2150300441       10.7980712724        0.6068702792
  H         3.1388731970       12.1446332960        1.0765075921
  O         0.3763694959        4.3616934707        3.0350555290
  O         3.8936353463        1.3657420815        0.4507440681
  O         2.5718115595        7.5897879406        2.0064800771
  O         2.4971953416        4.7260974670        3.7882210690
  O         0.8045454587        0.9954034563        1.2039533515
  O         0.4515033511        7.2209746710        1.2533500851
  C         1.6484895876        4.4424798998        2.8720647904
  C        -0.0426498290        1.2798577340        0.2867249741
  C         1.3001556618        7.5040738014        2.1697343151
  C         2.2043491020        4.1619545371        1.4642927597
  C        -1.3305953430        1.5539429011        4.0353409995
  C         0.7446297209        7.7776930555        3.5790506486
  N         3.4801893841        4.8936677686        1.2100869384
  N        -0.0561614351        0.8186925327        3.7830648944
  N        -0.5305372199        7.0445627211        3.8320397961
  H         2.3920811845        3.0728180318        1.3491345815
  H        -1.1401056054        2.6422956536        3.9178852918
  H         0.5573164873        8.8664050218        3.6977444977
  H         1.4688256258        4.4627945690        0.6943300406
  H         3.1421364585        1.2526028295        3.2651995928
  H         1.4810739869        7.4733524268        4.3466282661
  H         3.7938822960        4.7783207469        0.1827625828
  H         0.2592273311        0.9334550304        2.7558012121
  H        -0.8466022482        7.1612915301        4.8585578977
  H         4.2597525630        4.5742332185        1.8541914016
  H         0.7227851455        1.1383321298        4.4274884845
  H        -1.3087578660        7.3632412819        3.1864498419
  H         3.3364537119        5.9202051784        1.3822387244
  H        -0.2031832147       -0.2076419279        3.9566085302
  H        -0.3840048698        6.0178462542        3.6609486436
      40
 i =       39, E =      -225.4800522006
  O        -0.9535231925       10.5890139596        4.5854933196
  O         2.1348625931       10.9568066053        3.8307181173
  C         2.9817246835       10.6706208292        4.7475364465
  C         4.2699496757       10.3903733859        0.9961261468
  N         2.9946718094       11.1236546672        1.2501826729
  H         4.0806812615        9.3017131343        1.1111710165
  H        -0.2021085422       10.6895501687        1.7667554045
  H         2.6820439011       11.0091407009        2.2785055146
  H         2.2144904911       10.8043418121        0.6060041992
  H         3.1386461722       12.1502250038        1.0767144876
  O         0.3768138288        4.3633228402        3.0355256691
  O         3.8935582837        1.3665419743        0.4515154572
  O         2.5719038864        7.5935810746        2.0063733519
  O         2.4968469257        4.7291047173        3.7889779839
  O         0.8045642742        0.9954086153        1.2046494734
  O         0.4523342438        7.2238875799        1.2528559793
  C         1.6487972664        4.4444323419        2.8726061534
  C        -0.0423036131        1.2805876407        0.2873811170
  C         1.3003489081        7.5077541506        2.1695190831
  C         2.2044306438        4.1641871909        1.4654560103
  C        -1.3298243044        1.5545911454        4.0367749766
  C         0.7449570970        7.7812239192        3.5781337894
  N         3.4800814443        4.8961910672        1.2105047827
  N        -0.0554416035        0.8192540239        3.7836801665
  N        -0.5301466781        7.0480477924        3.8318484324
  H         2.3924695555        3.0754599915        1.3494560244
  H        -1.1391441159        2.6425664843        3.9185189229
  H         0.5574873324        8.8695106565        3.6976834911
  H         1.4691165690        4.4644318949        0.6953838216
  H         3.1425389153        1.2540183704        3.2664354832
  H         1.4811211973        7.4776524635        4.3459387991
  H         3.7932723815        4.7807591465        0.1824478404
  H         0.2591764787        0.9339678270        2.7555892939
  H        -0.8454412027        7.1646771036        4.8592444289
  H         4.2599200724        4.5776789331        1.8551811918
  H         0.7238416143        1.1380491266        4.4286380801
  H        -1.3086978891        7.3659063297        3.1856930667
  H         3.3362927852        5.9228776964        1.3821373716
  H        -0.2024434308       -0.2071999447        3.9567978108
  H        -0.3835547491        6.0212475428        3.6611396470
      40
 i =       40, E =      -225.4800595363
  O        -0.9530322484       10.5928509670        4.5851865447
  O         2.1352990139       10.9618150170        3.8302275428
  C         2.9815303693       10.6742200663        4.7471653222
  C         4.2691139359       10.3947021001        0.9954040282
  N         2.9942366931       11.1280797813        1.2498705047
  H         4.0797898934        9.3064812075        1.1107639410
  H        -0.2021875388       10.6933630258        1.7658947482
  H         2.6820765980       11.0134890001        2.2785966034
  H         2.2138790748       10.8096299973        0.6052914039
  H         3.1382318819       12.1546523956        1.0768776786
  O         0.3769470423        4.3647030335        3.0358561564
  O         3.8932223273        1.3671134274        0.4521306762
  O         2.5718736236        7.5965452871        2.0061669492
  O         2.4964227399        4.7316404063        3.7894026248
  O         0.8047356021        0.9953911335        1.2051348307
  O         0.4528256653        7.2262030579        1.2524090203
  C         1.6489068343        4.4455586599        2.8729849020
  C        -0.0419317935        1.2815472045        0.2879677274
  C         1.3003097969        7.5111261738        2.1692216886
  C         2.2044320450        4.1661003134        1.4661599933
  C        -1.3291900806        1.5550418802        4.0376407184
  C         0.7449596417        7.7840352380        3.5774433898
  N         3.4797557030        4.8982662490        1.2108026183
  N        -0.0550434649        0.8197253547        3.7840744942
  N        -0.5299274345        7.0508898610        3.8315062307
  H         2.3926999519        3.0778250960        1.3498967973
  H        -1.1383799516        2.6426125865        3.9191411194
  H         0.5573407686        8.8718908453        3.6972572362
  H         1.4690749758        4.4657964504        0.6961450141
  H         3.1423630600        1.2551624315        3.2673218271
  H         1.4811234447        7.4811442849        4.3452998691
  H         3.7924694596        4.7827523369        0.1822726053
  H         0.2588136161        0.9344727137        2.7554645856
  H        -0.8444680765        7.1674769674        4.8594900214
  H         4.2598281914        4.5806539414        1.8559269917
  H         0.7245540213        1.1376763535        4.4294092759
  H        -1.3087962197        7.3679511467        3.1849455712
  H         3.3359546354        5.9249900467        1.3819771760
  H        -0.2019126403       -0.2067500114        3.9568028552
  H        -0.3833846725        6.0240929547        3.6611377803
      40
 i =       41, E =      -225.4800648290
  O        -0.9526687660       10.5960105669        4.5847507685
  O         2.1351827809       10.9659280433        3.8297487272
  C         2.9810907016       10.6770300156        4.7465978791
  C         4.2681360281       10.3983645586        0.9949698755
  N         2.9937002128       11.1317823293        1.2495845623
  H         4.0787912173        9.3104645934        1.1102247131
  H        -0.2021229322       10.6965079438        1.7652408866
  H         2.6820055718       11.0171085832        2.2784254949
  H         2.2132442790       10.8141385427        0.6047373189
  H         3.1377216657       12.1582458269        1.0770242394
  O         0.3767629869        4.3658027332        3.0361077495
  O         3.8927233029        1.3675539206        0.4526496323
  O         2.5718214611        7.5989300781        2.0058998371
  O         2.4960322478        4.7337167597        3.7896119560
  O         0.8050758657        0.9954373584        1.2054774853
  O         0.4529676582        7.2281409998        1.2520106290
  C         1.6487857888        4.4463004281        2.8733278566
  C        -0.0416128041        1.2824828988        0.2885577165
  C         1.3001653477        7.5140488449        2.1688118188
  C         2.2044314036        4.1677760204        1.4664809247
  C        -1.3287022654        1.5553424792        4.0380664170
  C         0.7446543293        7.7862961616        3.5769969245
  N         3.4793813876        4.9000592728        1.2109992794
  N        -0.0548800882        0.8200695319        3.7843130857
  N        -0.5299523023        7.0531799606        3.8311037483
  H         2.3928383075        3.0798138155        1.3503980069
  H        -1.1378337501        2.6426380722        3.9197498178
  H         0.5569126768        8.8738733869        3.6966249587
  H         1.4687331538        4.4669341740        0.6966441633
  H         3.1417059855        1.2561102983        3.2679370981
  H         1.4811232884        7.4840339689        4.3447802739
  H         3.7915949980        4.7844171888        0.1822906162
  H         0.2582061121        0.9349679168        2.7555142751
  H        -0.8437273897        7.1698209501        4.8593492801
  H         4.2595798401        4.5832474614        1.8564491989
  H         0.7249413661        1.1372553526        4.4298703192
  H        -1.3090537854        7.3695396394        3.1842985591
  H         3.3355295589        5.9267097423        1.3817740947
  H        -0.2015892797       -0.2063324348        3.9566904769
  H        -0.3834909929        6.0264768609        3.6610301730
      40
 i =       42, E =      -225.4800686481
  O        -0.9525688347       10.5983132990        4.5843756789
  O         2.1346125503       10.9688971421        3.8293811565
  C         2.9804951816       10.6791890955        4.7460314568
  C         4.2672686102       10.4011694488        0.9947639944
  N         2.9931491779       11.1346549515        1.2493726531
  H         4.0778460388        9.3133797746        1.1097035916
  H        -0.2019786735       10.6988712549        1.7648687621
  H         2.6818719561       11.0198486323        2.2781303525
  H         2.2126506082       10.8176233120        0.6043880288
  H         3.1372248457       12.1609831464        1.0771762058
  O         0.3763475518        4.3665187615        3.0363116534
  O         3.8922501123        1.3678673500        0.4530442757
  O         2.5717346182        7.6006949725        2.0056772679
  O         2.4956927795        4.7351587496        3.7897241145
  O         0.8054976369        0.9956374661        1.2057309362
  O         0.4528107103        7.2297311208        1.2517010467
  C         1.6484577044        4.4468864762        2.8736564609
  C        -0.0413827751        1.2831537674        0.2890940471
  C         1.2999627145        7.5162022099        2.1684026459
  C         2.2043879470        4.1690985498        1.4665553995
  C        -1.3285175577        1.5555324272        4.0382497332
  C         0.7441511616        7.7879717077        3.5767941296
  N         3.4790539047        4.9015186109        1.2111189083
  N        -0.0549685146        0.8202506556        3.7844833240
  N        -0.5302394954        7.0548137255        3.8307724119
  H         2.3929151032        3.0812261029        1.3508725140
  H        -1.1375880903        2.6427522834        3.9203261862
  H         0.5562456098        8.8754860929        3.6960184869
  H         1.4682063058        4.4677970018        0.6968972329
  H         3.1407359201        1.2568207169        3.2683567365
  H         1.4810635656        7.4862198451        4.3444969056
  H         3.7908045882        4.7856823811        0.1824613471
  H         0.2574273907        0.9354287717        2.7557524985
  H        -0.8433256635        7.1716218555        4.8590142765
  H         4.2592884007        4.5852908741        1.8567545470
  H         0.7249918407        1.1368668133        4.4301051402
  H        -1.3094938818        7.3706745413        3.1838947045
  H         3.3351111694        5.9280533657        1.3815730202
  H        -0.2015222272       -0.2060498143        3.9565684457
  H        -0.3838771031        6.0282309636        3.6609296518
      40
 i =       43, E =      -225.4800722655
  O        -0.9528290347       10.6002337368        4.5841234731
  O         2.1336365683       10.9712891721        3.8291062598
  C         2.9796303925       10.6812424046        4.7455638096
  C         4.2665051057       10.4036188036        0.9946429915
  N         2.9925657507       11.1372667836        1.2492101335
  H         4.0768347246        9.3157886525        1.1091936545
  H        -0.2018320899       10.7009582047        1.7646947702
  H         2.6816413757       11.0222419553        2.2778012284
  H         2.2119983779       10.8207082118        0.6041843214
  H         3.1367068246       12.1634997854        1.0773796889
  O         0.3757446475        4.3670088094        3.0365273688
  O         3.8918432911        1.3681153045        0.4533740753
  O         2.5715207985        7.6022197152        2.0055374859
  O         2.4952582785        4.7362217137        3.7898671227
  O         0.8059526230        0.9960604599        1.2060057167
  O         0.4524419525        7.2313384668        1.2514329633
  C         1.6479214138        4.4475543484        2.8739952615
  C        -0.0411774323        1.2836049751        0.2895978725
  C         1.2996464865        7.5179362581        2.1680552767
  C         2.2041992963        4.1702641759        1.4665712200
  C        -1.3287173177        1.5557139868        4.0384419268
  C         0.7434841419        7.7894634622        3.5767245019
  N         3.4786827054        4.9029105761        1.2112246753
  N        -0.0553669305        0.8203215460        3.7847002080
  N        -0.5307766983        7.0561439788        3.8305256902
  H         2.3929609788        3.0823251079        1.3513645729
  H        -1.1376098479        2.6429970048        3.9209907117
  H         0.5552484857        8.8770595172        3.6954695386
  H         1.4675311958        4.4685778981        0.6970225388
  H         3.1394340885        1.2574068868        3.2687672314
  H         1.4808268255        7.4881231745        4.3444240974
  H         3.7900343957        4.7867870295        0.1827288545
  H         0.2564183498        0.9359353546        2.7561698762
  H        -0.8432506795        7.1732452755        4.8586287960
  H         4.2589528047        4.5871137205        1.8569387053
  H         0.7247382542        1.1365094242        4.4302566618
  H        -1.3102022457        7.3716589865        3.1837260086
  H         3.3346367973        5.9293542897        1.3813681048
  H        -0.2017302737       -0.2059134756        3.9564930546
  H        -0.3845740358        6.0296468599        3.6609008295
      40
 i =       44, E =      -225.4800771322
  O        -0.9536742689       10.6026413841        4.5839711012
  O         2.1319351414       10.9741215278        3.8288276545
  C         2.9780453682       10.6840977808        4.7451706054
  C         4.2655889744       10.4067085245        0.9944756019
  N         2.9917684154       11.1407125196        1.2490337822
  H         4.0753209463        9.3187521288        1.1085273029
  H        -0.2017305668       10.7036955401        1.7646101952
  H         2.6811480696       11.0252965457        2.2774032768
  H         2.2110016905       10.8246439019        0.6040519058
  H         3.1359725011       12.1669246842        1.0777298281
  O         0.3747788857        4.3675345431        3.0368433530
  O         3.8913848047        1.3683919183        0.4537605133
  O         2.5709856215        7.6041640415        2.0054792518
  O         2.4944171616        4.7373529444        3.7901740373
  O         0.8065036160        0.9968829781        1.2064690348
  O         0.4517959742        7.2336602530        1.2510947818
  C         1.6469862051        4.4486278753        2.8744160536
  C        -0.0408800689        1.2840087513        0.2901962317
  C         1.2990211131        7.5199802906        2.1677512315
  C         2.2036743804        4.1717111318        1.4666683615
  C        -1.3294887075        1.5560202326        4.0388775156
  C         0.7424452230        7.7914633625        3.5766830042
  N         3.4780055264        4.9047931113        1.2113910604
  N        -0.0563309587        0.8203403879        3.7851018761
  N        -0.5317195599        7.0577726816        3.8303019175
  H         2.3929822162        3.0836143518        1.3520574615
  H        -1.1379229859        2.6434501959        3.9220371471
  H         0.5534949439        8.8792245780        3.6948204671
  H         1.4665312830        4.4696382741        0.6971394310
  H         3.1373477611        1.2580805310        3.2694240494
  H         1.4801656105        7.4905293022        4.3445170562
  H         3.7890077486        4.7881912279        0.1831292817
  H         0.2548381298        0.9366895190        2.7568751026
  H        -0.8435717142        7.1753847013        4.8581808567
  H         4.2584134862        4.5894201100        1.8570949309
  H         0.7240510200        1.1361053378        4.4304433099
  H        -1.3114789033        7.3729855073        3.1837665751
  H         3.3338563974        5.9312096995        1.3810920533
  H        -0.2023708598       -0.2059094698        3.9564731793
  H        -0.3858399998        6.0312880925        3.6609850026
      40
 i =       45, E =      -225.4800835860
  O        -0.9554514553       10.6060177005        4.5839725293
  O         2.1291499144       10.9778681894        3.8285030504
  C         2.9752203563       10.6882666406        4.7449528127
  C         4.2643377923       10.4109372784        0.9941721580
  N         2.9906356140       11.1455844224        1.2488239913
  H         4.0729451283        9.3228384460        1.1076095412
  H        -0.2017820253       10.7075896258        1.7645678310
  H         2.6801524823       11.0295331576        2.2769436481
  H         2.2094358993       10.8300547704        0.6039956438
  H         3.1348760437       12.1719133239        1.0783066793
  O         0.3732738301        4.3682486687        3.0372958640
  O         3.8907789699        1.3687268310        0.4542512472
  O         2.5698726472        7.6068697682        2.0055578808
  O         2.4928167090        4.7387308879        3.7907712328
  O         0.8071223497        0.9982534376        1.2072683536
  O         0.4507789098        7.2371164491        1.2506235015
  C         1.6454495637        4.4503172161        2.8749118447
  C        -0.0404044055        1.2844308305        0.2909174826
  C         1.2978438519        7.5226939652        2.1675653976
  C         2.2025625265        4.1736431795        1.4669787289
  C        -1.3311355614        1.5565543366        4.0397712055
  C         0.7408217004        7.7943663639        3.5765923537
  N         3.4767119670        4.9074712653        1.2116673068
  N        -0.0582190327        0.8203330854        3.7857914709
  N        -0.5332268582        7.0600079561        3.8301051622
  H         2.3929247565        3.0853751159        1.3530650857
  H        -1.1386641504        2.6441510330        3.9236871268
  H         0.5505658446        8.8822990022        3.6939959305
  H         1.4650882935        4.4711880736        0.6973292457
  H         3.1340716639        1.2589202552        3.2705300446
  H         1.4787144939        7.4938381680        4.3447721651
  H         3.7875503093        4.7901341006        0.1836775518
  H         0.2524418786        0.9378141955        2.7579393028
  H        -0.8445549884        7.1784103607        4.8577125820
  H         4.2574656037        4.5925421053        1.8572447574
  H         0.7226739935        1.1356652799        4.4307317153
  H        -1.3136056449        7.3749629004        3.1840837209
  H         3.3324931172        5.9339911300        1.3807027785
  H        -0.2037335386       -0.2060813302        3.9565263852
  H        -0.3879279720        6.0333957907        3.6612529293
      40
 i =       46, E =      -225.4800900983
  O        -0.9579863024       10.6097758252        4.5841898596
  O         2.1256943784       10.9817934387        3.8281847271
  C         2.9714204190       10.6928886074        4.7450725800
  C         4.2628760907       10.4154529964        0.9937547989
  N         2.9893552470       11.1509067756        1.2486414163
  H         4.0700571974        9.3273213931        1.1066318078
  H        -0.2020923495       10.7118568202        1.7645300493
  H         2.6786595465       11.0341075424        2.2765649317
  H         2.2075599541       10.8358099746        0.6040363890
  H         3.1335963726       12.1774982380        1.0790069233
  O         0.3714629586        4.3691028559        3.0377540678
  O         3.8900465844        1.3690370673        0.4547394530
  O         2.5682456673        7.6098004338        2.0058158699
  O         2.4905665650        4.7400965034        3.7916003288
  O         0.8075849467        0.9998527474        1.2083113124
  O         0.4495597898        7.2409833371        1.2501066211
  C         1.6435465112        4.4522692702        2.8753257074
  C        -0.0398214846        1.2848180593        0.2915846823
  C         1.2961964710        7.5255743323        2.1676199662
  C         2.2009474192        4.1756579682        1.4675275539
  C        -1.3334590640        1.5572302671        4.0410467509
  C         0.7388254329        7.7976034328        3.5764035098
  N         3.4748470854        4.9103901250        1.2120014247
  N        -0.0608361153        0.8203281976        3.7866326043
  N        -0.5350347508        7.0624288442        3.8300168539
  H         2.3926996067        3.0873518784        1.3541801281
  H        -1.1397901719        2.6448850962        3.9256389274
  H         0.5469271931        8.8855665870        3.6931705311
  H         1.4635121952        4.4729104920        0.6976152944
  H         3.1301569278        1.2597552885        3.2719372078
  H         1.4764893611        7.4974079283        4.3450913818
  H         3.7859227003        4.7922391203        0.1842239856
  H         0.2497403044        0.9390504913        2.7590870792
  H        -0.8462425877        7.1816930079        4.8574124335
  H         4.2561177535        4.5957997952        1.8573617952
  H         0.7207013063        1.1353540921        4.4311048822
  H        -1.3162027309        7.3772678624        3.1846350649
  H         3.3306253325        5.9371597102        1.3802788791
  H        -0.2057629652       -0.2063998914        3.9566376896
  H        -0.3904474752        6.0355416377        3.6616963727
      40
 i =       47, E =      -225.4800948999
  O        -0.9603870909       10.6126132752        4.5845474750
  O         2.1226693369       10.9845326722        3.8279640277
  C         2.9678547190       10.6962132032        4.7454534078
  C         4.2615540632       10.4186601412        0.9933878249
  N         2.9882946170       11.1547524780        1.2485731043
  H         4.0676360682        9.3306571711        1.1059447095
  H        -0.2025647788       10.7148805084        1.7644768287
  H         2.6770934782       11.0373803100        2.2763985364
  H         2.2060371988       10.8398192202        0.6041233460
  H         3.1325585931       12.1816163426        1.0795703889
  O         0.3699101213        4.3698680001        3.0380096101
  O         3.8893072626        1.3692151696        0.4550676595
  O         2.5666480349        7.6119008350        2.0061699488
  O         2.4884200872        4.7410215123        3.7923681545
  O         0.8077250665        1.0009933424        1.2092427293
  O         0.4484971956        7.2437562395        1.2497295458
  C         1.6419100152        4.4537123748        2.8755316144
  C        -0.0393481670        1.2850912242        0.2920138012
  C         1.2946003568        7.5276381059        2.1678584978
  C         2.1994011083        4.1770656981        1.4681129706
  C        -1.3355958734        1.5577646939        4.0422343547
  C         0.7370394578        7.7999462944        3.5761661187
  N         3.4730015223        4.9124861475        1.2122493011
  N        -0.0632585085        0.8203450788        3.7872773106
  N        -0.5365636056        7.0641666466        3.8300903300
  H         2.3922902918        3.0889164137        1.3549896660
  H        -1.1409580169        2.6453088031        3.9271705472
  H         0.5438735527        8.8877414690        3.6926208206
  H         1.4623305751        4.4741179726        0.6979159052
  H         3.1269107393        1.2603470181        3.2731368106
  H         1.4741899610        7.5000160506        4.3453091013
  H         3.7846588797        4.7937733868        0.1845688582
  H         0.2477414155        0.9398901758        2.7598556281
  H        -0.8481339157        7.1839917624        4.8574051367
  H         4.2547049680        4.5980126762        1.8574349279
  H         0.7187379371        1.1353021777        4.4314722453
  H        -1.3183133027        7.3790752011        3.1851580352
  H         3.3287947115        5.9395222981        1.3799699301
  H        -0.2078433380       -0.2066904924        3.9567320327
  H        -0.3924691156        6.0370007563        3.6621610654
      40
 i =       48, E =      -225.4800983729
  O        -0.9623408857       10.6145172896        4.5849459383
  O         2.1201873730       10.9861862107        3.8278257559
  C         2.9648483809       10.6981881093        4.7458602630
  C         4.2603500954       10.4206451081        0.9931403730
  N         2.9874096071       11.1571336615        1.2486109340
  H         4.0658282336        9.3328472322        1.1055359333
  H        -0.2030327691       10.7165911834        1.7644200405
  H         2.6756321894       11.0393972471        2.2763666164
  H         2.2049570682       10.8421685811        0.6041771500
  H         3.1317982701       12.1841728252        1.0799546002
  O         0.3686466050        4.3705466674        3.0380641754
  O         3.8885368607        1.3692912028        0.4552764319
  O         2.5652973070        7.6131814412        2.0065344295
  O         2.4866638066        4.7416018007        3.7929830417
  O         0.8076886260        1.0015713896        1.2099795939
  O         0.4475771649        7.2453345966        1.2495004704
  C         1.6406281068        4.4545807328        2.8756486862
  C        -0.0390318426        1.2852973641        0.2923280204
  C         1.2932280534        7.5289310554        2.1680954901
  C         2.1981548211        4.1779536337        1.4685996135
  C        -1.3372491213        1.5580739490        4.0431591749
  C         0.7355049308        7.8013132726        3.5759501151
  N         3.4714276766        4.9137768202        1.2123792540
  N        -0.0651670637        0.8203782591        3.7876620058
  N        -0.5378036214        7.0652175173        3.8302806441
  H         2.3917394648        3.0900572054        1.3554845932
  H        -1.1420411008        2.6454219242        3.9281993183
  H         0.5416361066        8.8888452547        3.6923022528
  H         1.4614866980        4.4747408270        0.6981736422
  H         3.1244347556        1.2607935573        3.2740067718
  H         1.4721565957        7.5017411518        4.3454145300
  H         3.7837567763        4.7947716875        0.1847583304
  H         0.2464998667        0.9402889808        2.7602557798
  H        -0.8499494853        7.1852789030        4.8575761566
  H         4.2533374877        4.5992717669        1.8575150004
  H         0.7169847873        1.1354160759        4.4318414096
  H        -1.3197884983        7.3802995532        3.1855085690
  H         3.3271551519        5.9409846204        1.3797800462
  H        -0.2097402367       -0.2068484349        3.9567708405
  H        -0.3938605154        6.0378826071        3.6625737860
      40
 i =       49, E =      -225.4801021601
  O        -0.9645515132       10.6164802042        4.5854672593
  O         2.1171622113       10.9877911753        3.8276903568
  C         2.9613120905       10.6999914063        4.7462457925
  C         4.2587929510       10.4226321836        0.9929404843
  N         2.9862723388       11.1594610830        1.2487302239
  H         4.0638699239        9.3350691791        1.1051477205
  H        -0.2035136884       10.7180081850        1.7643747201
  H         2.6738539493       11.0413752434        2.2763473107
  H         2.2038282317       10.8443891463        0.6041725209
  H         3.1309717592       12.1865945958        1.0803483545
  O         0.3671201220        4.3713993884        3.0380080215
  O         3.8874902648        1.3693551572        0.4555121600
  O         2.5637505068        7.6144094930        2.0069868312
  O         2.4847458337        4.7422231795        3.7936596396
  O         0.8076629920        1.0019395345        1.2108056043
  O         0.4463640790        7.2466531256        1.2492886120
  C         1.6391595576        4.4553630880        2.8758624449
  C        -0.0387247286        1.2855490519        0.2927930179
  C         1.2916057923        7.5302050412        2.1682690452
  C         2.1968164833        4.1789028549        1.4690831119
  C        -1.3390239327        1.5582824587        4.0441251786
  C         0.7335758878        7.8024814930        3.5757488690
  N         3.4696693508        4.9150532084        1.2124557881
  N        -0.0672273208        0.8204181760        3.7879849531
  N        -0.5393610734        7.0661853291        3.8305913895
  H         2.3909319047        3.0913044194        1.3559574080
  H        -1.1434174962        2.6454005697        3.9292384255
  H         0.5392402385        8.8897069935        3.6919825066
  H         1.4604577520        4.4751492071        0.6984370161
  H         3.1215579505        1.2613961485        3.2748968641
  H         1.4698281405        7.5035976727        4.3455118291
  H         3.7827481795        4.7958180694        0.1849647962
  H         0.2452776319        0.9405236826        2.7606036150
  H        -0.8521904863        7.1863589376        4.8578333415
  H         4.2515993456        4.6004654144        1.8576697379
  H         0.7148483641        1.1355876685        4.4323619699
  H        -1.3213353280        7.3815100473        3.1857784934
  H         3.3251606993        5.9423443573        1.3795932363
  H        -0.2120680856       -0.2069066588        3.9567575469
  H        -0.3953001279        6.0387799881        3.6630635511
      40
 i =       50, E =      -225.4801064624
  O        -0.9675025515       10.6189729042        4.5861773218
  O         2.1128903893       10.9898181375        3.8275047935
  C         2.9565785481       10.7022011279        4.7465487443
  C         4.2566402688       10.4252274746        0.9927677873
  N         2.9846343874       11.1624398078        1.2489279926
  H         4.0613669140        9.3378765342        1.1046460706
  H        -0.2039751846       10.7195752532        1.7643721291
  H         2.6715388885       11.0439155584        2.2762680737
  H         2.2023838393       10.8472641360        0.6040896930
  H         3.1299048499       12.1895805438        1.0808666845
  O         0.3650139188        4.3725574598        3.0378540823
  O         3.8860821248        1.3694470674        0.4558419511
  O         2.5617191165        7.6159515981        2.0075807976
  O         2.4823807356        4.7430550833        3.7945056040
  O         0.8077778521        1.0022791516        1.2118877050
  O         0.4445585522        7.2481599160        1.2490106897
  C         1.6371999023        4.4563056743        2.8762837627
  C        -0.0383284540        1.2858849011        0.2935769119
  C         1.2894254049        7.5317988768        2.1683217943
  C         2.1951753169        4.1802162751        1.4695768619
  C        -1.3413093743        1.5584338003        4.0452697855
  C         0.7308421162        7.8038052107        3.5755852411
  N         3.4675070061        4.9167308918        1.2124985158
  N        -0.0698342142        0.8204499218        3.7883387206
  N        -0.5416541710        7.0673340256        3.8310278045
  H         2.3897858706        3.0929003631        1.3565549151
  H        -1.1453810045        2.6453445642        3.9305561109
  H         0.5361199977        8.8907458785        3.6915214810
  H         1.4588843788        4.4754854351        0.6987050711
  H         3.1175468807        1.2623398953        3.2759804618
  H         1.4669217347        7.5061191039        4.3456749519
  H         3.7813672310        4.7972144783        0.1852867198
  H         0.2436180968        0.9407236735        2.7610771999
  H        -0.8551809145        7.1875985512        4.8581129485
  H         4.2492708431        4.6020681883        1.8579380121
  H         0.7119522183        1.1357290392        4.4331192627
  H        -1.3234029112        7.3829462331        3.1859987296
  H         3.3225066748        5.9440026224        1.3793334775
  H        -0.2152278792       -0.2068737858        3.9566638540
  H        -0.3972013875        6.0399690832        3.6637039010
      40
 i =       51, E =      -225.4801100242
  O        -0.9705142690       10.6214628821        4.5868656638
  O         2.1084512499       10.9918457712        3.8272748827
  C         2.9519025386       10.7044515413        4.7466178947
  C         4.2545671119       10.4279039417        0.9926629996
  N         2.9829667204       11.1654775488        1.2491203798
  H         4.0589921416        9.3406349766        1.1041194106
  H        -0.2042177426       10.7210343466        1.7644234547
  H         2.6694004213       11.0465323130        2.2761090092
  H         2.2009813891       10.8503087501        0.6039435216
  H         3.1289047102       12.1925416172        1.0813967130
  O         0.3629257760        4.3737510272        3.0376332691
  O         3.8848480625        1.3695469555        0.4561745822
  O         2.5597064408        7.6174933767        2.0081372825
  O         2.4802454154        4.7439053185        3.7952790448
  O         0.8080639094        1.0025922103        1.2129624643
  O         0.4426231171        7.2496199893        1.2486886239
  C         1.6352945955        4.4572732950        2.8767944108
  C        -0.0378937534        1.2861855615        0.2944866963
  C         1.2872418492        7.5333465748        2.1682098853
  C         2.1936863222        4.1816179952        1.4699018588
  C        -1.3435668134        1.5585163639        4.0462581467
  C         0.7280348808        7.8050671449        3.5755245950
  N         3.4655908473        4.9184884693        1.2125061355
  N        -0.0723265628        0.8204633923        3.7886505295
  N        -0.5441297634        7.0684369540        3.8314153384
  H         2.3886840300        3.0944274145        1.3571519341
  H        -1.1474399810        2.6453536206        3.9318443278
  H         0.5330275298        8.8918950322        3.6909641158
  H         1.4570898410        4.4757298892        0.6988811993
  H         3.1133785515        1.2634093049        3.2769794184
  H         1.4643292891        7.5087614220        4.3458740124
  H         3.7799639033        4.7986798894        0.1856626227
  H         0.2418293625        0.9408911429        2.7616123692
  H        -0.8580765115        7.1887879558        4.8582610529
  H         4.2470927875        4.6038347992        1.8582422671
  H         0.7090988772        1.1357210140        4.4338851745
  H        -1.3255665064        7.3842493463        3.1860931877
  H         3.3199653181        5.9456456095        1.3790417849
  H        -0.2183657082       -0.2067639980        3.9564810744
  H        -0.3991416553        6.0412056841        3.6642985986
      40
 i =       52, E =      -225.4801123900
  O        -0.9728165530       10.6232520537        4.5873007308
  O         2.1051818775       10.9932652479        3.8270272478
  C         2.9486183933       10.7061419801        4.7464714448
  C         4.2532764347       10.4298429172        0.9926306498
  N         2.9818530876       11.1676801628        1.2492267904
  H         4.0574491815        9.3425338205        1.1037136104
  H        -0.2041888663       10.7220126887        1.7644755844
  H         2.6680812544       11.0484716412        2.2759238229
  H         2.2000334753       10.8526567560        0.6037919133
  H         3.1282999025       12.1946500197        1.0817865240
  O         0.3615512703        4.3746639006        3.0373832024
  O         3.8842772479        1.3696236975        0.4563876192
  O         2.5582202415        7.6185901804        2.0084789355
  O         2.4789347659        4.7445050965        3.7957314838
  O         0.8083947883        1.0028083880        1.2137234595
  O         0.4411659364        7.2506324469        1.2483876143
  C         1.6340543111        4.4580387541        2.8771361092
  C        -0.0374973445        1.2863266095        0.2951737188
  C         1.2856429913        7.5343661799        2.1680273967
  C         2.1927441421        4.1826526555        1.4699684098
  C        -1.3452084787        1.5585573053        4.0467891119
  C         0.7260314715        7.8059649750        3.5755456807
  N         3.4644437706        4.9198024984        1.2124844364
  N        -0.0740561507        0.8204721872        3.7888226460
  N        -0.5460075749        7.0691940402        3.8315937793
  H         2.3879922752        3.0954228185        1.3575634492
  H        -1.1490055098        2.6454515431        3.9327117819
  H         0.5308403917        8.8928616498        3.6904295796
  H         1.4556227688        4.4758591854        0.6989338041
  H         3.1103106334        1.2642481052        3.2776100492
  H         1.4628043691        7.5107139105        4.3459989366
  H         3.7789866851        4.7997877246        0.1859507774
  H         0.2404349850        0.9409936814        2.7620248531
  H        -0.8600622861        7.1895939916        4.8582176259
  H         4.2457601568        4.6052571495        1.8584624002
  H         0.7071298984        1.1355590704        4.4343860934
  H        -1.3272337208        7.3850381347        3.1860334856
  H         3.3182986844        5.9468326689        1.3787908424
  H        -0.2205839869       -0.2066381902        3.9562301250
  H        -0.4005582491        6.0420991308        3.6646482484
      40
 i =       53, E =      -225.4801145894
  O        -0.9748906082       10.6247011396        4.5875336349
  O         2.1025272053       10.9943093121        3.8266926900
  C         2.9460163703       10.7075512310        4.7461948065
  C         4.2524972926       10.4313157161        0.9926261020
  N         2.9811377710       11.1693837527        1.2492609205
  H         4.0563909061        9.3439314732        1.1033625374
  H        -0.2040063808       10.7227148981        1.7644773749
  H         2.6672215813       11.0500386343        2.2757199936
  H         2.1993553158       10.8546324137        0.6036304837
  H         3.1279656331       12.1962771411        1.0820880662
  O         0.3606545323        4.3755127420        3.0370443876
  O         3.8842165186        1.3696758949        0.4565010830
  O         2.5569072215        7.6194155012        2.0086703796
  O         2.4780705997        4.7449504007        3.7959504324
  O         0.8087224526        1.0029423541        1.2143179127
  O         0.4399662108        7.2513554646        1.2480552351
  C         1.6332436109        4.4587468024        2.8772508670
  C        -0.0370583471        1.2863359678        0.2956640299
  C         1.2842753026        7.5350358516        2.1678393599
  C         2.1920753588        4.1834350446        1.4698596316
  C        -1.3465877004        1.5586161476        4.0470002951
  C         0.7244860086        7.8066957895        3.5755627146
  N         3.4636860995        4.9208491904        1.2124354682
  N        -0.0754540423        0.8205023146        3.7888710477
  N        -0.5475333432        7.0697624297        3.8315874929
  H         2.3875509009        3.0961034517        1.3578427473
  H        -1.1503619444        2.6456171085        3.9332914516
  H         0.5291309364        8.8937428370        3.6898219699
  H         1.4543255906        4.4759337505        0.6989270874
  H         3.1078547325        1.2649405969        3.2780080284
  H         1.4618753668        7.5122548254        4.3459919819
  H         3.7782852397        4.8007128841        0.1861477579
  H         0.2392673253        0.9410427833        2.7623073123
  H        -0.8616237534        7.1901473304        4.8580238572
  H         4.2449389219        4.6065034265        1.8586075530
  H         0.7056245713        1.1352852699        4.4346849549
  H        -1.3286756795        7.3855009496        3.1858294431
  H         3.3171144223        5.9477785657        1.3785464763
  H        -0.2223623486       -0.2065088225        3.9558662510
  H        -0.4016796017        6.0427715265        3.6648051952
      40
 i =       54, E =      -225.4801173191
  O        -0.9775996148       10.6263527794        4.5876003290
  O         2.0994604591       10.9953321397        3.8261133136
  C         2.9429719175       10.7091303426        4.7457508957
  C         4.2518629739       10.4327770766        0.9926257691
  N         2.9805681994       11.1711418144        1.2492413642
  H         4.0553549761        9.3453321973        1.1029446377
  H        -0.2037140969       10.7233806448        1.7643717555
  H         2.6663712177       11.0517484068        2.2754549399
  H         2.1986881444       10.8568621101        0.6034112796
  H         3.1277555862       12.1979786033        1.0823958829
  O         0.3598739330        4.3766516624        3.0364687303
  O         3.8845727792        1.3697126566        0.4565433198
  O         2.5551910761        7.6202350682        2.0087754049
  O         2.4772021645        4.7454023135        3.7960054639
  O         0.8090958228        1.0029879052        1.2149675042
  O         0.4385631380        7.2519842798        1.2475736613
  C         1.6325221399        4.4596410075        2.8770841319
  C        -0.0364092943        1.2862296973        0.2960748439
  C         1.2825502840        7.5355904659        2.1676337769
  C         2.1913425076        4.1841885247        1.4695821435
  C        -1.3482821311        1.5587503994        4.0469840288
  C         0.7227818694        7.8075305801        3.5754953311
  N         3.4628726204        4.9219540642        1.2123286224
  N        -0.0771667158        0.8205808543        3.7887773032
  N        -0.5492346578        7.0703487099        3.8313874733
  H         2.3871377283        3.0967472846        1.3580630474
  H        -1.1520615009        2.6458734886        3.9337578447
  H         0.5272145496        8.8947689723        3.6889076162
  H         1.4527922414        4.4759878596        0.6989007257
  H         3.1051109715        1.2656962432        3.2783208223
  H         1.4609869298        7.5138879946        4.3457633697
  H         3.7776090840        4.8017712397        0.1862731491
  H         0.2379400775        0.9410435327        2.7624760889
  H        -0.8634959248        7.1906111069        4.8576407247
  H         4.2442014954        4.6079594980        1.8587040633
  H         0.7039157470        1.1348478265        4.4348681996
  H        -1.3304136974        7.3858154096        3.1854029322
  H         3.3158664208        5.9488101618        1.3782219100
  H        -0.2244742984       -0.2063519883        3.9552398417
  H        -0.4029199736        6.0434317452        3.6648078943
      40
 i =       55, E =      -225.4801202224
  O        -0.9807927269       10.6280901282        4.5873925098
  O         2.0962455791       10.9962326339        3.8252824236
  C         2.9396620643       10.7106822079        4.7451893805
  C         4.2513933358       10.4340159019        0.9926153623
  N         2.9802405250       11.1727357810        1.2491733089
  H         4.0544215148        9.3465866811        1.1025043209
  H        -0.2034443312       10.7239494796        1.7641061238
  H         2.6655340348       11.0534037379        2.2751787489
  H         2.1981260261       10.8590833004        0.6031604317
  H         3.1277023355       12.1995601898        1.0826520270
  O         0.3592728853        4.3780408413        3.0356788057
  O         3.8853027864        1.3697070293        0.4564869334
  O         2.5531680699        7.6209204065        2.0087481629
  O         2.4763387495        4.7458328948        3.7958461850
  O         0.8094375810        1.0028800094        1.2155969354
  O         0.4370579778        7.2523918728        1.2469847164
  C         1.6319417349        4.4606346643        2.8765518087
  C        -0.0356038806        1.2860304456        0.2963133611
  C         1.2805685331        7.5359741297        2.1674484389
  C         2.1905746770        4.1847839258        1.4691804220
  C        -1.3501843292        1.5589898361        4.0467112172
  C         0.7210389330        7.8084109998        3.5752521074
  N         3.4619737292        4.9229663695        1.2121465365
  N        -0.0791403551        0.8207128010        3.7884935281
  N        -0.5509168497        7.0709026139        3.8309803030
  H         2.3867631318        3.0973039705        1.3581619311
  H        -1.1540058347        2.6461887898        3.9339951439
  H         0.5252425210        8.8957912391        3.6877418730
  H         1.4512568811        4.4760350316        0.6988841377
  H         3.1023967861        1.2664001924        3.2784826537
  H         1.4600491114        7.5154056850        4.3452243565
  H         3.7770585118        4.8028557504        0.1862526066
  H         0.2366036755        0.9409930681        2.7624164036
  H        -0.8656334115        7.1909100646        4.8571022719
  H         4.2435447104        4.6094559570        1.8587038678
  H         0.7020757540        1.1343028502        4.4348731028
  H        -1.3322710204        7.3859313403        3.1847653570
  H         3.3146181891        5.9498100439        1.3778515697
  H        -0.2268133031       -0.2062020561        3.9543827008
  H        -0.4041589730        6.0439983146        3.6645982643
      40
 i =       56, E =      -225.4801224435
  O        -0.9834500172       10.6293267948        4.5869232779
  O         2.0938908103       10.9967360790        3.8244806072
  C         2.9371069624       10.7116289763        4.7446994696
  C         4.2511587588       10.4345966687        0.9925992872
  N         2.9802301972       11.1736318745        1.2491110339
  H         4.0538627808        9.3472648810        1.1022023552
  H        -0.2033930484       10.7242478659        1.7637652036
  H         2.6649153586       11.0544234195        2.2750143399
  H         2.1978738944       10.8605237808        0.6029775577
  H         3.1278022422       12.2004883756        1.0827630718
  O         0.3589594773        4.3791998669        3.0349732523
  O         3.8860785340        1.3696443740        0.4563555906
  O         2.5515165399        7.6212083322        2.0085824785
  O         2.4757051921        4.7461235570        3.7955227272
  O         0.8096388581        1.0026299235        1.2159765991
  O         0.4358864043        7.2524195058        1.2465172947
  C         1.6316129087        4.4613567529        2.8758535020
  C        -0.0349421721        1.2858474805        0.2963165523
  C         1.2789780256        7.5360980909        2.1673240138
  C         2.1900068562        4.1850089461        1.4688225537
  C        -1.3517013258        1.5592684163        4.0462957545
  C         0.7197540323        7.8090462566        3.5748660519
  N         3.4612231236        4.9235403236        1.2119235919
  N        -0.0807910305        0.8208370505        3.7881006208
  N        -0.5520490106        7.0712337443        3.8305309380
  H         2.3865087515        3.0975978312        1.3580929708
  H        -1.1556041920        2.6464600132        3.9339087495
  H         0.5238144043        8.8964357023        3.6867501871
  H         1.4503074222        4.4760744185        0.6988858249
  H         3.1006305624        1.2667925786        3.2784232478
  H         1.4591795643        7.5162819885        4.3445362652
  H         3.7768178758        4.8035924510        0.1860674356
  H         0.2356592460        0.9409373298        2.7621200981
  H        -0.8674196374        7.1909550910        4.8566146282
  H         4.2430841832        4.6104791267        1.8585858169
  H         0.7006108155        1.1338461923        4.4346991781
  H        -1.3336225091        7.3858036379        3.1841582035
  H         3.3137340546        5.9504326178        1.3775695465
  H        -0.2286734721       -0.2061343638        3.9536172280
  H        -0.4050303005        6.0442822828        3.6642376397
      40
 i =       57, E =      -225.4801240429
  O        -0.9852364488       10.6299556385        4.5863430710
  O         2.0924804298       10.9969203636        3.8238957361
  C         2.9355055271       10.7119451687        4.7443359319
  C         4.2510432985       10.4346452946        0.9925918181
  N         2.9803581665       11.1739285231        1.2491057280
  H         4.0536188383        9.3474186340        1.1020674118
  H        -0.2035746163       10.7243336861        1.7634871461
  H         2.6645114873       11.0548133992        2.2749846948
  H         2.1978809274       10.8611674266        0.6028910132
  H         3.1279491893       12.2008233358        1.0827628164
  O         0.3587778492        4.3799121330        3.0345396624
  O         3.8866332547        1.3695452143        0.4562290331
  O         2.5504772860        7.6211559364        2.0083432636
  O         2.4753162183        4.7462927025        3.7951712250
  O         0.8097497981        1.0023431174        1.2160910893
  O         0.4350817116        7.2522065273        1.2462691511
  C         1.6314095133        4.4617092758        2.8752793788
  C        -0.0345509756        1.2857592747        0.2962209066
  C         1.2779772772        7.5360799550        2.1672143530
  C         2.1896773807        4.1849642917        1.4685934183
  C        -1.3526981320        1.5595135940        4.0459099713
  C         0.7189345182        7.8093925791        3.5744560917
  N         3.4607014309        4.9237369173        1.2116956719
  N        -0.0819401874        0.8208976073        3.7877290839
  N        -0.5526648361        7.0713406191        3.8301969314
  H         2.3863454398        3.0976612165        1.3579337169
  H        -1.1567038412        2.6466664640        3.9336438922
  H         0.5229587011        8.8967059127        3.6861363424
  H         1.4499769455        4.4761115312        0.6988708305
  H         3.0998178422        1.2668974313        3.2782122557
  H         1.4583691851        7.5165733613        4.3439362203
  H         3.7768091031        4.8039487647        0.1858114731
  H         0.2350692331        0.9409349750        2.7617525900
  H        -0.8686717996        7.1908609639        4.8562866770
  H         4.2427521480        4.6109999554        1.8584074226
  H         0.6995890891        1.1335381503        4.4344697583
  H        -1.3343811773        7.3855361353        3.1837428152
  H         3.3132303260        5.9506853179        1.3774130820
  H        -0.2298954482       -0.2061595771        3.9531312969
  H        -0.4055587700        6.0443353434        3.6638654667
      40
 i =       58, E =      -225.4801256598
  O        -0.9870330617       10.6303520764        4.5855978122
  O         2.0910454531       10.9970232116        3.8233441975
  C         2.9339299747       10.7119930644        4.7439132710
  C         4.2508848925       10.4344915660        0.9926004059
  N         2.9804692188       11.1740641666        1.2491723989
  H         4.0534141603        9.3473389134        1.1020006161
  H        -0.2039440507       10.7243388414        1.7632660550
  H         2.6640838734       11.0549874523        2.2750347154
  H         2.1979896989       10.8616006753        0.6028456541
  H         3.1281086546       12.2009822460        1.0827447771
  O         0.3584768878        4.3804504821        3.0342310475
  O         3.8871199757        1.3694057293        0.4561234724
  O         2.5495321094        7.6209219177        2.0080137499
  O         2.4749379800        4.7464592606        3.7947699550
  O         0.8099162414        1.0020154939        1.2160942597
  O         0.4341593598        7.2518715444        1.2461119571
  C         1.6310974283        4.4619068016        2.8747907161
  C        -0.0342393959        1.2857382285        0.2961509288
  C         1.2770417515        7.5360349238        2.1670175242
  C         2.1893813371        4.1848286260        1.4683906686
  C        -1.3537293701        1.5597697699        4.0455097120
  C         0.7180360941        7.8096561522        3.5739841503
  N         3.4601902107        4.9238505868        1.2113978822
  N        -0.0831402771        0.8208970328        3.7873264924
  N        -0.5533084423        7.0713334498        3.8299164925
  H         2.3861478006        3.0976201494        1.3577188130
  H        -1.1578749083        2.6469100559        3.9332871669
  H         0.5220788330        8.8968797677        3.6856484789
  H         1.4498456718        4.4761453208        0.6987867497
  H         3.0991717357        1.2669125160        3.2778736480
  H         1.4572890372        7.5166914777        4.3433584541
  H         3.7768550760        4.8042012667        0.1854934282
  H         0.2343634407        0.9410077951        2.7613487496
  H        -0.8699810940        7.1907218925        4.8559909294
  H         4.2423260498        4.6114315911        1.8581688295
  H         0.6984472698        1.1332160944        4.4342132374
  H        -1.3350851259        7.3851301889        3.1833930329
  H         3.3127549927        5.9508316350        1.3772779186
  H        -0.2311437240       -0.2062514006        3.9527421389
  H        -0.4061510635        6.0442979274        3.6634573468
      40
 i =       59, E =      -225.4801276636
  O        -0.9896194662       10.6307780598        4.5845538356
  O         2.0888110589       10.9972022847        3.8226397278
  C         2.9316456167       10.7119953127        4.7432301204
  C         4.2506037692       10.4343199873        0.9926259643
  N         2.9804987574       11.1743283980        1.2493355999
  H         4.0530883274        9.3471808014        1.1019473437
  H        -0.2045423037       10.7243495512        1.7631010871
  H         2.6634714674       11.0552210596        2.2751477249
  H         2.1981433923       10.8622396821        0.6028117693
  H         3.1283196389       12.2012391115        1.0827723266
  O         0.3578756308        4.3810315154        3.0339334023
  O         3.8877406617        1.3691855498        0.4560412324
  O         2.5482620010        7.6205445369        2.0075256839
  O         2.4744179800        4.7467202368        3.7942583925
  O         0.8102666994        1.0016285175        1.2160779277
  O         0.4326913736        7.2514667650        1.2459420330
  C         1.6305070772        4.4620961432        2.8743327320
  C        -0.0338518088        1.2857678667        0.2961866568
  C         1.2757461152        7.5360275955        2.1666196530
  C         2.1889867610        4.1847038284        1.4681202734
  C        -1.3552677046        1.5600917047        4.0450116043
  C         0.7166097997        7.8099940500        3.5733713062
  N         3.4595389994        4.9240843678        1.2109447578
  N        -0.0848714581        0.8208317732        3.7868161163
  N        -0.5544087949        7.0712699538        3.8296186297
  H         2.3858348921        3.0975387648        1.3574357690
  H        -1.1596179501        2.6472917471        3.9328330471
  H         0.5206981816        8.8971623765        3.6850922362
  H         1.4496737599        4.4761840348        0.6985557151
  H         3.0981838928        1.2669585424        3.2773465892
  H         1.4555980969        7.5169012337        4.3427158878
  H         3.7768725707        4.8045557103        0.1850751807
  H         0.2331334747        0.9411880361        2.7608955299
  H        -0.8718513435        7.1905837622        4.8556075499
  H         4.2416477943        4.6120865986        1.8578266040
  H         0.6967008149        1.1327314132        4.4339088635
  H        -1.3361588420        7.3845243068        3.1829979581
  H         3.3120554537        5.9510489984        1.3770781565
  H        -0.2329842691       -0.2064001942        3.9522993735
  H        -0.4071236072        6.0442526654        3.6629474375
      40
 i =       60, E =      -225.4801295398
  O        -0.9926227375       10.6312388719        4.5834948016
  O         2.0860327337       10.9975059092        3.8219023748
  C         2.9289799501       10.7121078949        4.7423663895
  C         4.2502803581       10.4343285474        0.9926537467
  N         2.9804083986       11.1748309987        1.2495563638
  H         4.0526664501        9.3471126951        1.1019023955
  H        -0.2051962983       10.7244229851        1.7630811145
  H         2.6628111079       11.0556279246        2.2752746428
  H         2.1982651185       10.8631429778        0.6027889770
  H         3.1285775116       12.2016927675        1.0828958960
  O         0.3570932830        4.3815738033        3.0336889780
  O         3.8884581571        1.3689285108        0.4560309698
  O         2.5468288604        7.6201718125        2.0069879568
  O         2.4738746400        4.7470561467        3.7937852039
  O         0.8107797771        1.0013277940        1.2161122191
  O         0.4308957056        7.2511912907        1.2457391869
  C         1.6297600542        4.4623058168        2.8740527431
  C        -0.0334097553        1.2858238963        0.2963752578
  C         1.2742585841        7.5361009469        2.1660698371
  C         2.1885635157        4.1847196611        1.4678062417
  C        -1.3570860420        1.5603944508        4.0445292482
  C         0.7148622894        7.8103911325        3.5727926295
  N         3.4589094267        4.9245036872        1.2104366189
  N        -0.0868349151        0.8207253773        3.7863366232
  N        -0.5558716339        7.0712089664        3.8293599613
  H         2.3854816258        3.0974969595        1.3571739355
  H        -1.1616405657        2.6477385779        3.9324303492
  H         0.5189816399        8.8976006111        3.6845484538
  H         1.4493803124        4.4762201343        0.6981697166
  H         3.0969035957        1.2671075686        3.2767434774
  H         1.4536757060        7.5173163550        4.3422075164
  H         3.7768103736        4.8050361997        0.1846837567
  H         0.2315247225        0.9414317213        2.7605687915
  H        -0.8739333514        7.1905316245        4.8551833410
  H         4.2408752660        4.6129437432        1.8574642732
  H         0.6946494170        1.1321587912        4.4336488851
  H        -1.3375116130        7.3838965805        3.1826262763
  H         3.3112074493        5.9513842537        1.3768127560
  H        -0.2351580512       -0.2065320544        3.9518578482
  H        -0.4083161525        6.0442754371        3.6624848492
      40
 i =       61, E =      -225.4801308193
  O        -0.9949152702       10.6316362491        4.5828220029
  O         2.0838164132       10.9978639238        3.8213643635
  C         2.9269785407       10.7123808905        4.7416332341
  C         4.2501042870       10.4345755890        0.9926550651
  N         2.9803022738       11.1754248548        1.2497213068
  H         4.0523392838        9.3472517639        1.1018774384
  H        -0.2056449238       10.7245794164        1.7632013030
  H         2.6624002379       11.0561344127        2.2753454650
  H         2.1983256900       10.8640271934        0.6027820288
  H         3.1288618297       12.2022231259        1.0830771954
  O         0.3565388193        4.3819326829        3.0335544315
  O         3.8890966625        1.3687302054        0.4561031445
  O         2.5457394880        7.6199761564        2.0065836864
  O         2.4735650526        4.7473617584        3.7935259785
  O         0.8112463270        1.0012439390        1.2162077301
  O         0.4294946053        7.2511972157        1.2455319681
  C         1.6292411852        4.4625129683        2.8740019036
  C        -0.0330394995        1.2858609918        0.2966120826
  C         1.2731218228        7.5362335402        2.1655931469
  C         2.1882948398        4.1848992604        1.4675483563
  C        -1.3584583786        1.5605693079        4.0442106281
  C         0.7135180352        7.8107404466        3.5724592717
  N         3.4585612502        4.9249690061        1.2100787391
  N        -0.0882561000        0.8206530018        3.7860652715
  N        -0.5570810375        7.0712229562        3.8291890605
  H         2.3852703898        3.0975623076        1.3570274424
  H        -1.1631127083        2.6480580116        3.9322059983
  H         0.5176179618        8.8980586848        3.6841818986
  H         1.4490981062        4.4762596682        0.6977602006
  H         3.0959048503        1.2673197749        3.2762605138
  H         1.4523327088        7.5178238252        4.3420016293
  H         3.7767222029        4.8055086625        0.1844672523
  H         0.2302146035        0.9416145258        2.7604875456
  H        -0.8753858386        7.1906018439        4.8548443581
  H         4.2403710009        4.6136924099        1.8572107851
  H         0.6931396776        1.1317344359        4.4335097297
  H        -1.3386126125        7.3835372246        3.1823768952
  H         3.3105300212        5.9517416642        1.3765602044
  H        -0.2368347793       -0.2065587026        3.9515368495
  H        -0.4091733112        6.0443952542        3.6622372721
      40
 i =       62, E =      -225.4801318038
  O        -0.9964817799       10.6319673886        4.5824195350
  O         2.0822989166       10.9982431049        3.8209574170
  C         2.9256736633       10.7127561938        4.7410533751
  C         4.2500833208       10.4349555642        0.9926227873
  N         2.9802735004       11.1760016928        1.2498042922
  H         4.0521360776        9.3475613280        1.1018723154
  H        -0.2059365576       10.7248025573        1.7633682652
  H         2.6622246613       11.0566718447        2.2753568610
  H         2.1983695979       10.8647948585        0.6027874458
  H         3.1292035351       12.2027465551        1.0832752148
  O         0.3563015203        4.3821501033        3.0334826610
  O         3.8896731713        1.3685981184        0.4562294648
  O         2.5449710247        7.6199257154        2.0062679613
  O         2.4734783546        4.7476341075        3.7934091737
  O         0.8116108402        1.0013042728        1.2163319634
  O         0.4285491812        7.2513933638        1.2453066527
  C         1.6290205576        4.4627216577        2.8740262961
  C        -0.0327312289        1.2858707655        0.2968058978
  C         1.2723302242        7.5363884735        2.1652330702
  C         2.1881738271        4.1851610087        1.4673435659
  C        -1.3593397652        1.5606564576        4.0439821110
  C         0.7126551316        7.8110476128        3.5722807764
  N         3.4584262079        4.9253966329        1.2098609332
  N        -0.0891432476        0.8206423334        3.7859335432
  N        -0.5578944899        7.0713174379        3.8290340045
  H         2.3852144410        3.0977302698        1.3569470288
  H        -1.1639840887        2.6482287746        3.9320588984
  H         0.5166840348        8.8984662666        3.6839383650
  H         1.4489268732        4.4763190099        0.6973707920
  H         3.0953366666        1.2675387292        3.2758466277
  H         1.4515451511        7.5183278233        4.3419600735
  H         3.7766681850        4.8059394676        0.1843668402
  H         0.2293300603        0.9417119817        2.7605310352
  H        -0.8762228720        7.1907460984        4.8545627652
  H         4.2401398422        4.6142630521        1.8570329832
  H         0.6922137400        1.1314876765        4.4334208438
  H        -1.3393772128        7.3834259508        3.1821879519
  H         3.3100297678        5.9520786601        1.3763196312
  H        -0.2379883376       -0.2064909650        3.9512810768
  H        -0.4096015098        6.0445785788        3.6621314987
      40
 i =       63, E =      -225.4801312915
  O        -0.9964817799       10.6319673886        4.5824195350
  O         2.0822989166       10.9982431049        3.8209574170
  C         2.9256736633       10.7127561938        4.7410533751
  C         4.2500833208       10.4349555642        0.9926227873
  N         2.9802735004       11.1760016928        1.2498042922
  H         4.0521360776        9.3475613280        1.1018723154
  H        -0.2059365576       10.7248025573        1.7633682652
  H         2.6622246613       11.0566718447        2.2753568610
  H         2.1983695979       10.8647948585        0.6027874458
  H         3.1292035351       12.2027465551        1.0832752148
  O         0.3563015203        4.3821501033        3.0334826610
  O         3.8896731713        1.3685981184        0.4562294648
  O         2.5449710247        7.6199257154        2.0062679613
  O         2.4734783546        4.7476341075        3.7934091737
  O         0.8116108402        1.0013042728        1.2163319634
  O         0.4285491812        7.2513933638        1.2453066527
  C         1.6290205576        4.4627216577        2.8740262961
  C        -0.0327312289        1.2858707655        0.2968058978
  C         1.2723302242        7.5363884735        2.1652330702
  C         2.1881738271        4.1851610087        1.4673435659
  C        -1.3593397652        1.5606564576        4.0439821110
  C         0.7126551316        7.8110476128        3.5722807764
  N         3.4584262079        4.9253966329        1.2098609332
  N        -0.0891432476        0.8206423334        3.7859335432
  N        -0.5578944899        7.0713174379        3.8290340045
  H         2.3852144410        3.0977302698        1.3569470288
  H        -1.1639840887        2.6482287746        3.9320588984
  H         0.5166840348        8.8984662666        3.6839383650
  H         1.4489268732        4.4763190099        0.6973707920
  H         3.0953366666        1.2675387292        3.2758466277
  H         1.4515451511        7.5183278233        4.3419600735
  H         3.7766681850        4.8059394676        0.1843668402
  H         0.2293300603        0.9417119817        2.7605310352
  H        -0.8762228720        7.1907460984        4.8545627652
  H         4.2401398422        4.6142630521        1.8570329832
  H         0.6922137400        1.1314876765        4.4334208438
  H        -1.3393772128        7.3834259508        3.1821879519
  H         3.3100297678        5.9520786601        1.3763196312
  H        -0.2379883376       -0.2064909650        3.9512810768
  H        -0.4096015098        6.0445785788        3.6621314987
