      76
 i =        1, E =      -421.8288139734
  N         1.1763348497       -0.4171873026       -1.8874961409
  H         2.0031352990        0.1246691591       -2.1615260592
  H         0.3498108619        0.1263830632       -2.1590777557
  H         1.1779829754        0.3160585186        1.4910936073
  C         1.1795290450        0.6537812418        0.4331892692
  C         2.4363546913        1.4308198701        0.2204998589
  C         3.6329161952        0.7335128795        0.0836169012
  C         4.8662430413        1.4334459043        0.0438642023
  C         6.1063237461        0.7217069659        0.0059222049
  C         7.3249443234        1.4253290924       -0.0030170841
  C         8.5642376364        0.7115584886       -0.0057531787
  C         9.8020914768        1.4253134850       -0.0053965611
  C        11.0219402911        0.7219162206        0.0014923298
  C        12.2609291658        1.4328114780        0.0345274344
  C        13.4942282967        0.7336252114        0.0782308905
  C        14.6894377189        1.4312600610        0.2167899168
  C         2.4209102525        2.8439924284        0.2024423656
  C         3.6403183063        3.5547353122        0.1136193502
  C         4.8703742507        2.8505270718        0.0619570677
  C         6.1061159955        3.5604583427        0.0191925135
  C         7.3271755565        2.8589057866       -0.0017690709
  C         8.5636356534        3.5715786503       -0.0069884467
  C         9.8011622673        2.8588129836       -0.0037464041
  C        11.0217001845        3.5597770708        0.0132105176
  C        12.2576648955        2.8514219596        0.0518478185
  C        13.4860546024        3.5545039139        0.1075718201
  C        14.7060796608        2.8436976201        0.1993083066
  C        15.9467737702        3.5608776607        0.2263295369
  C         3.6371068032        4.9861513334        0.0924774489
  C         4.8712770954        5.6965534486        0.0357642304
  C         6.1051479914        4.9923690020        0.0126950141
  C         7.3283831273        5.6971133647       -0.0116812587
  C         8.5640875352        4.9861669513       -0.0126676875
  C         9.7989311829        5.6970960890       -0.0127188202
  C        11.0227588318        4.9926075413        0.0085052580
  C        12.2559399356        5.6957220726        0.0303069263
  C        13.4902507572        4.9866364111        0.0876268858
  C        14.7103589628        5.6804157842        0.1172598114
  C        15.9471992981        4.9619296894        0.1668593025
  C        17.1834154852        5.6801605795        0.1196226677
  C         4.8707186365        7.1102712476        0.0185364576
  C         6.1059485773        7.8201117954       -0.0102030366
  C         7.3269394071        7.1257565658       -0.0312873658
  C         8.5633660090        7.8435697697       -0.0705446028
  C         9.8015227993        7.1255609576       -0.0330647312
  C        11.0213742717        7.8192435253       -0.0118818697
  C        12.2568988994        7.1105514230        0.0153098706
  C        13.4901658756        7.8119598471        0.0283950106
  C        14.7132341901        7.1074330559        0.0738667669
  C        15.9473864782        7.8185715503        0.0635145820
  C        17.1817450443        7.1075120833        0.0764999433
  C        18.4043249456        7.8119805260        0.0314286121
  C         6.1043225628        9.2504130379       -0.0225798171
  C         7.3244684218        9.9609313721       -0.0996311181
  C         8.5639070523        9.2442619146       -0.1231274849
  C         9.8024597012        9.9605884443       -0.1004597677
  C        11.0237860861        9.2510042075       -0.0232510556
  C        12.2534328649        9.9523036260       -0.0057777368
  C        13.4906454430        9.2430325066        0.0075155175
  C        14.7108439269        9.9425696076        0.0100451028
  C        15.9475653431        9.2312228238        0.0227622729
  C        17.1840590289        9.9429671588        0.0107103058
  C        18.4043876398        9.2434757167        0.0092241139
  C        19.6408186954        9.9526929434       -0.0048617982
  C         7.3081731877       11.3708857992       -0.1168966859
  C         8.5627584010       12.1447534818       -0.4233665554
  C         9.8194811451       11.3716537033       -0.1172561912
  C        11.0134675136       12.0706101997        0.0059365493
  C        12.2493883657       11.3692577278        0.0090601193
  C        13.4891571236       12.0789970161        0.0084665137
  C        14.7094077769       11.3753675792        0.0023509868
  C        15.9470371836       12.0883056113       -0.0026162742
  C        17.1861452658       11.3756294072        0.0018477636
  C        18.4052679488       12.0789813155        0.0070186177
  C        19.6454636332       11.3691517518        0.0075530593
  C        20.8802309433       12.0707604219        0.0037639486
      76
 i =        2, E =      -421.8291522075
  N         1.1763103303       -0.4172905408       -1.8876139330
  H         2.0032257553        0.1248893434       -2.1615229764
  H         0.3497341082        0.1265755641       -2.1590427553
  H         1.1779899695        0.3157704218        1.4918524861
  C         1.1792192583        0.6521481669        0.4320873883
  C         2.4370754992        1.4316051853        0.2207889568
  C         3.6328366907        0.7332151471        0.0834648285
  C         4.8662860128        1.4356211931        0.0429456478
  C         6.1067591782        0.7209074194        0.0058697900
  C         7.3247838039        1.4259033491       -0.0029120854
  C         8.5638095496        0.7099531349       -0.0057113862
  C         9.8031603176        1.4259246462       -0.0052193760
  C        11.0207723694        0.7209495816        0.0014458464
  C        12.2612886325        1.4357987480        0.0337351977
  C        13.4939320485        0.7332202784        0.0779561569
  C        14.6893918740        1.4318269627        0.2173668066
  C         2.4223484530        2.8440559094        0.2026366701
  C         3.6390938230        3.5551322552        0.1141368640
  C         4.8700979556        2.8483291528        0.0618442334
  C         6.1071120529        3.5609972340        0.0193327547
  C         7.3261351391        2.8584106350       -0.0016232437
  C         8.5640211020        3.5731719193       -0.0072790586
  C         9.8016697517        2.8582613063       -0.0037355667
  C        11.0207565189        3.5609630309        0.0134146607
  C        12.2574800730        2.8482295592        0.0517716104
  C        13.4881092385        3.5552954040        0.1081351396
  C        14.7040267331        2.8440313197        0.1994203430
  C        15.9469004377        3.5628935349        0.2254585877
  C         3.6360855522        4.9855400886        0.0924529051
  C         4.8712057312        5.6982837938        0.0355888194
  C         6.1059424688        4.9919625229        0.0126300467
  C         7.3279080920        5.6977767348       -0.0115230873
  C         8.5638227707        4.9844371338       -0.0125555652
  C         9.7999810109        5.6977741380       -0.0126931325
  C        11.0215753036        4.9917153633        0.0084830766
  C        12.2562530494        5.6981921118        0.0302053502
  C        13.4910100072        4.9855128935        0.0876237810
  C        14.7098936609        5.6809974102        0.1170850574
  C        15.9469338640        4.9598258050        0.1669757382
  C        17.1843769410        5.6808271705        0.1194380238
  C         4.8708453366        7.1082852641        0.0187675166
  C         6.1069924008        7.8206910136       -0.0102443030
  C         7.3259593071        7.1251188124       -0.0311913120
  C         8.5639142716        7.8456288619       -0.0705905306
  C         9.8016188034        7.1249313298       -0.0328532877
  C        11.0207910140        7.8205696365       -0.0119413144
  C        12.2566449819        7.1079876241        0.0155218790
  C        13.4912864268        7.8125908281        0.0284677614
  C        14.7121048759        7.1070775504        0.0737916331
  C        15.9474410976        7.8202163826        0.0634224497
  C        17.1825274868        7.1070676631        0.0763639287
  C        18.4034811143        7.8127517720        0.0314964841
  C         6.1055696014        9.2500903557       -0.0232975451
  C         7.3228940866        9.9602188147       -0.0998339668
  C         8.5636066276        9.2425419868       -0.1221602189
  C         9.8046890211        9.9603798147       -0.1005930872
  C        11.0217913989        9.2499631121       -0.0240469299
  C        12.2538523387        9.9552532280       -0.0055963055
  C        13.4915397040        9.2423316138        0.0074899269
  C        14.7101691677        9.9431380069        0.0098678955
  C        15.9475306884        9.2293523445        0.0230301545
  C        17.1848600961        9.9434255261        0.0105271660
  C        18.4032055847        9.2426003419        0.0091682326
  C        19.6410435632        9.9553212222       -0.0047800134
  C         7.3080176151       11.3707378195       -0.1177363790
  C         8.5630746254       12.1463856209       -0.4225117460
  C         9.8187526915       11.3709773899       -0.1182798742
  C        11.0142207176       12.0708140419        0.0062518755
  C        12.2490367830       11.3666822415        0.0100391902
  C        13.4903855099       12.0797191091        0.0086707117
  C        14.7081620855       11.3746684933        0.0021472770
  C        15.9475121497       12.0901164542       -0.0026460115
  C        17.1866523599       11.3749013087        0.0017187696
  C        18.4045398385       12.0799027461        0.0071385117
  C        19.6454226643       11.3667681447        0.0086149567
  C        20.8802374642       12.0707019885        0.0041105716
      76
 i =        3, E =      -421.8292071397
  N         1.1763615999       -0.4171895575       -1.8877427024
  H         2.0032567310        0.1253080874       -2.1614830216
  H         0.3496648700        0.1269821027       -2.1589180316
  H         1.1780211999        0.3152853220        1.4927438828
  C         1.1792610530        0.6506105683        0.4311871059
  C         2.4381818777        1.4315208358        0.2213517782
  C         3.6332029490        0.7336931149        0.0831024679
  C         4.8666629128        1.4358826886        0.0409789125
  C         6.1071029014        0.7213687118        0.0057024177
  C         7.3245287589        1.4254818168       -0.0026730063
  C         8.5640063319        0.7104620075       -0.0055511359
  C         9.8032598516        1.4254195158       -0.0048629810
  C        11.0205630633        0.7214870872        0.0013215390
  C        12.2606847594        1.4361020870        0.0319968258
  C        13.4940368831        0.7338524899        0.0775041462
  C        14.6881793951        1.4314371784        0.2182643486
  C         2.4229131452        2.8450669989        0.2031562845
  C         3.6388108385        3.5548762465        0.1150660198
  C         4.8698807782        2.8484456133        0.0615946252
  C         6.1072031444        3.5606320352        0.0196482048
  C         7.3260789834        2.8588275335       -0.0014031986
  C         8.5639928106        3.5729294673       -0.0078117938
  C         9.8019727739        2.8588386528       -0.0037259475
  C        11.0203663190        3.5605778519        0.0138412329
  C        12.2577357747        2.8484099910        0.0516932143
  C        13.4882711999        3.5549669820        0.1090817516
  C        14.7036070929        2.8452868216        0.1999324573
  C        15.9466905639        3.5626619951        0.2238856851
  C         3.6355004992        4.9858006696        0.0923420202
  C         4.8710097077        5.6981254236        0.0353060489
  C         6.1064219523        4.9924447543        0.0125541936
  C         7.3276604058        5.6975357341       -0.0111952840
  C         8.5640346188        4.9844335693       -0.0123858228
  C         9.8000439423        5.6973744663       -0.0125922823
  C        11.0212960524        4.9922964747        0.0084982526
  C        12.2563411591        5.6980210165        0.0300811590
  C        13.4917723302        4.9857731952        0.0875833982
  C        14.7095490349        5.6804867292        0.1168062977
  C        15.9469993137        4.9600399922        0.1668502370
  C        17.1846366909        5.6805319372        0.1191430100
  C         4.8710870153        7.1081458697        0.0191559585
  C         6.1074384039        7.8203423331       -0.0103189707
  C         7.3260127817        7.1256268673       -0.0310474042
  C         8.5638924421        7.8455274472       -0.0703515242
  C         9.8019288657        7.1256283129       -0.0324650497
  C        11.0200470017        7.8202508022       -0.0120491103
  C        12.2565383233        7.1078757867        0.0158915257
  C        13.4914713066        7.8121674467        0.0286125190
  C        14.7117261283        7.1076192855        0.0736176705
  C        15.9473194082        7.8201134974        0.0633244535
  C        17.1829038429        7.1075463696        0.0760448869
  C        18.4031819025        7.8124684019        0.0316229303
  C         6.1056054278        9.2503192366       -0.0246837182
  C         7.3223108659        9.9591042873       -0.1005094751
  C         8.5638588269        9.2427504558       -0.1203540263
  C         9.8049800201        9.9592512821       -0.1012142134
  C        11.0220014567        9.2501140661       -0.0255203609
  C        12.2536770705        9.9552715986       -0.0052755860
  C        13.4919142298        9.2428599760        0.0074095165
  C        14.7100001525        9.9425591017        0.0095747763
  C        15.9475461980        9.2292989928        0.0234159959
  C        17.1848862940        9.9427646482        0.0102181063
  C        18.4029572778        9.2430443882        0.0090067364
  C        19.6409648467        9.9554672467       -0.0045909282
  C         7.3072937809       11.3708311443       -0.1192014462
  C         8.5631061528       12.1480593370       -0.4217576964
  C         9.8196397192       11.3712990410       -0.1198447069
  C        11.0138273970       12.0697808721        0.0066782424
  C        12.2498322795       11.3663387939        0.0120927938
  C        13.4905487884       12.0792298559        0.0092090873
  C        14.7081074844       11.3750923809        0.0017508232
  C        15.9474352034       12.0897519008       -0.0027786755
  C        17.1869120942       11.3752297192        0.0014369843
  C        18.4041641994       12.0794116269        0.0075282976
  C        19.6448485140       11.3664376808        0.0108135621
  C        20.8802216633       12.0698098139        0.0047419555
      76
 i =        4, E =      -421.8292615326
  N         1.1763533184       -0.4164399883       -1.8878451627
  H         2.0032154295        0.1262533584       -2.1614372729
  H         0.3497086829        0.1278397205       -2.1586696843
  H         1.1781299597        0.3143968069        1.4934180660
  C         1.1794155930        0.6498763009        0.4317659345
  C         2.4391508612        1.4317656804        0.2224069419
  C         3.6342843224        0.7333435029        0.0821652970
  C         4.8672931427        1.4360483812        0.0370605248
  C         6.1072005588        0.7211350532        0.0051273986
  C         7.3249529061        1.4258901792       -0.0022055471
  C         8.5640277720        0.7102631498       -0.0050506266
  C         9.8030164768        1.4260165844       -0.0042127491
  C        11.0204380087        0.7212591156        0.0008673116
  C        12.2602678445        1.4362912290        0.0285739315
  C        13.4927704543        0.7335898523        0.0764667749
  C        14.6875035240        1.4319920870        0.2199327322
  C         2.4225891661        2.8450974347        0.2042512429
  C         3.6392130814        3.5556550608        0.1167619225
  C         4.8698977310        2.8490100605        0.0609750176
  C         6.1070046514        3.5610078338        0.0202182151
  C         7.3261945598        2.8585283477       -0.0010636382
  C         8.5640741801        3.5728240173       -0.0087180193
  C         9.8016864069        2.8584450234       -0.0037230176
  C        11.0208029908        3.5610630224        0.0146225739
  C        12.2574114397        2.8491549985        0.0514753702
  C        13.4877681921        3.5557037901        0.1108478289
  C        14.7037376971        2.8450296900        0.2010858169
  C        15.9467158289        3.5628409648        0.2211634043
  C         3.6355791016        4.9856578725        0.0921752365
  C         4.8709094846        5.6977686569        0.0347965076
  C         6.1060978651        4.9922389431        0.0125339026
  C         7.3283105440        5.6978494732       -0.0105400221
  C         8.5639830140        4.9844916031       -0.0120902880
  C         9.7997994330        5.6978494646       -0.0122916298
  C        11.0214911560        4.9921892654        0.0086251132
  C        12.2566902664        5.6976158595        0.0299247179
  C        13.4915787334        4.9855567693        0.0875565588
  C        14.7101578396        5.6808427961        0.1162533715
  C        15.9470166491        4.9604630675        0.1661662786
  C        17.1841700720        5.6808888794        0.1185277452
  C         4.8712183172        7.1081082830        0.0198449167
  C         6.1073495985        7.8203115793       -0.0105972606
  C         7.3266657370        7.1256398403       -0.0307020491
  C         8.5640726316        7.8454099793       -0.0694135911
  C         9.8012100677        7.1255249341       -0.0317139647
  C        11.0204585493        7.8201586476       -0.0123358601
  C        12.2561494991        7.1079155683        0.0165539550
  C        13.4908499523        7.8125245422        0.0288500197
  C        14.7118019727        7.1073442761        0.0732756727
  C        15.9472707200        7.8197892102        0.0631233156
  C        17.1826146646        7.1075573343        0.0754129269
  C        18.4038217331        7.8127274175        0.0317901207
  C         6.1047084786        9.2496268458       -0.0273721503
  C         7.3226098013        9.9589425212       -0.1020790756
  C         8.5638609163        9.2426314937       -0.1171724214
  C         9.8049683606        9.9591332376       -0.1026875322
  C        11.0225967274        9.2496000926       -0.0283730990
  C        12.2543054206        9.9546449489       -0.0046376606
  C        13.4915655141        9.2426182367        0.0072972856
  C        14.7104734882        9.9427877832        0.0090694951
  C        15.9474189545        9.2291345722        0.0240007927
  C        17.1845108075        9.9427995119        0.0096851678
  C        18.4031534033        9.2429020896        0.0087112294
  C        19.6404389812        9.9549393730       -0.0041523117
  C         7.3066228571       11.3700751093       -0.1217964539
  C         8.5631031997       12.1487308425       -0.4218152756
  C         9.8201393170       11.3705438831       -0.1226745802
  C        11.0148198530       12.0694427002        0.0075971691
  C        12.2501868619       11.3661266179        0.0161310243
  C        13.4907419772       12.0794812151        0.0105486089
  C        14.7085749703       11.3746504602        0.0010367092
  C        15.9475237312       12.0899564586       -0.0032574167
  C        17.1863818717       11.3746563653        0.0008835523
  C        18.4040430163       12.0796595885        0.0086601433
  C        19.6441859446       11.3663830615        0.0150785583
  C        20.8794774100       12.0695353687        0.0059968843
      76
 i =        5, E =      -421.8292794145
  N         1.1763579326       -0.4156759421       -1.8879224071
  H         2.0031291419        0.1269373415       -2.1614416286
  H         0.3497315638        0.1285056167       -2.1585866198
  H         1.1782482771        0.3137993386        1.4932931666
  C         1.1794717027        0.6510785325        0.4333941575
  C         2.4388656323        1.4312710390        0.2228773135
  C         3.6345170627        0.7332059260        0.0815724114
  C         4.8672529976        1.4361530953        0.0353027091
  C         6.1076305752        0.7212279509        0.0044983630
  C         7.3250251333        1.4257282697       -0.0020288126
  C         8.5640307322        0.7103724457       -0.0045745323
  C         9.8029451611        1.4258109760       -0.0040271072
  C        11.0201468503        0.7213854623        0.0003548713
  C        12.2601731026        1.4364079253        0.0271185943
  C        13.4927529219        0.7335198234        0.0760991815
  C        14.6876943662        1.4313292553        0.2204942191
  C         2.4228217733        2.8447994792        0.2045208639
  C         3.6390352229        3.5556007194        0.1173410826
  C         4.8701863725        2.8490568389        0.0604845396
  C         6.1071889967        3.5611433351        0.0203352038
  C         7.3261923307        2.8586963284       -0.0010560186
  C         8.5639693692        3.5729175456       -0.0088710477
  C         9.8018993297        2.8587228474       -0.0037345773
  C        11.0203503096        3.5612405075        0.0147965927
  C        12.2573188312        2.8491566707        0.0513032261
  C        13.4878103396        3.5555955103        0.1115201770
  C        14.7035057303        2.8448691403        0.2014916657
  C        15.9467263127        3.5629672914        0.2207197306
  C         3.6356513876        4.9860580175        0.0922520460
  C         4.8710119962        5.6979329361        0.0346906001
  C         6.1062933163        4.9923696154        0.0126711477
  C         7.3280676541        5.6978630114       -0.0101941465
  C         8.5641168552        4.9844525020       -0.0119832107
  C         9.7998298217        5.6978961757       -0.0119640962
  C        11.0216247974        4.9922887171        0.0088152408
  C        12.2564214578        5.6978499460        0.0300008848
  C        13.4916552666        4.9859293518        0.0877482829
  C        14.7099210668        5.6810425743        0.1159431968
  C        15.9470485827        4.9603934121        0.1652050237
  C        17.1842823078        5.6811699517        0.1181401665
  C         4.8712340064        7.1079165371        0.0199751190
  C         6.1072594993        7.8200389928       -0.0109673191
  C         7.3265129483        7.1253777331       -0.0303872226
  C         8.5639910904        7.8456177802       -0.0682926837
  C         9.8016025673        7.1252484736       -0.0313223150
  C        11.0203240675        7.8199956145       -0.0126633782
  C        12.2564183140        7.1076578721        0.0167280242
  C        13.4908021159        7.8123538856        0.0289362831
  C        14.7116665430        7.1072936775        0.0730350832
  C        15.9471638904        7.8198823500        0.0629683107
  C        17.1827993950        7.1074509608        0.0750559059
  C        18.4037394830        7.8126316489        0.0317821696
  C         6.1049207677        9.2495757862       -0.0285439010
  C         7.3221904056        9.9589337233       -0.1028072260
  C         8.5638627436        9.2424936862       -0.1166061469
  C         9.8052346626        9.9592680521       -0.1034702441
  C        11.0226655662        9.2494235263       -0.0295391082
  C        12.2543334964        9.9546496481       -0.0043759479
  C        13.4920385803        9.2423279259        0.0073480855
  C        14.7102938171        9.9426959022        0.0089875341
  C        15.9474347449        9.2289961090        0.0239692835
  C        17.1844984886        9.9427886911        0.0095855006
  C        18.4028390231        9.2425316076        0.0086510578
  C        19.6402707981        9.9549364919       -0.0038761648
  C         7.3066036661       11.3703370466       -0.1225369313
  C         8.5630156130       12.1472146726       -0.4231295382
  C         9.8203113733       11.3707262940       -0.1234754716
  C        11.0150368876       12.0695728193        0.0078424397
  C        12.2503539891       11.3659160985        0.0178257634
  C        13.4910379145       12.0793235015        0.0115533615
  C        14.7086067417       11.3747516565        0.0008671346
  C        15.9475458882       12.0898458657       -0.0037805612
  C        17.1863629306       11.3747370955        0.0006913442
  C        18.4036112446       12.0795501089        0.0096918344
  C        19.6442222707       11.3661993663        0.0167910102
  C        20.8791299695       12.0696616386        0.0063876063
      76
 i =        6, E =      -421.8292874356
  N         1.1763081971       -0.4151545065       -1.8883618293
  H         2.0031246730        0.1277113741       -2.1614499681
  H         0.3496605071        0.1292656595       -2.1585541557
  H         1.1783917378        0.3129896698        1.4936729793
  C         1.1794251184        0.6508450824        0.4337846605
  C         2.4388501750        1.4311041500        0.2231750234
  C         3.6340049604        0.7333920162        0.0810827025
  C         4.8673700373        1.4361507748        0.0342424650
  C         6.1075716409        0.7211459254        0.0038665747
  C         7.3251332440        1.4258710915       -0.0020167685
  C         8.5640426080        0.7102324470       -0.0041412534
  C         9.8029254968        1.4259625429       -0.0040570656
  C        11.0200628779        0.7212834793       -0.0001412032
  C        12.2602646894        1.4364416293        0.0263922420
  C        13.4930670307        0.7335833687        0.0759512202
  C        14.6878234770        1.4312742066        0.2207837805
  C         2.4228705520        2.8445208174        0.2044856931
  C         3.6392269308        3.5554506772        0.1173390138
  C         4.8700965291        2.8490646121        0.0599579747
  C         6.1074517321        3.5611616304        0.0202174826
  C         7.3262284084        2.8587680535       -0.0011839064
  C         8.5640875541        3.5730247917       -0.0087071798
  C         9.8015913775        2.8587693261       -0.0037603428
  C        11.0204170015        3.5612667186        0.0147274378
  C        12.2571685060        2.8490641169        0.0510724350
  C        13.4878037449        3.5555151621        0.1116956855
  C        14.7034594995        2.8445623261        0.2016292055
  C        15.9467365728        3.5626296572        0.2211729205
  C         3.6356362215        4.9861607141        0.0924635305
  C         4.8712071424        5.6979747711        0.0348247942
  C         6.1063235299        4.9925179409        0.0129024253
  C         7.3281285279        5.6976017751       -0.0099325478
  C         8.5639799278        4.9846025033       -0.0118681235
  C         9.8000982919        5.6975269966       -0.0115753493
  C        11.0212999436        4.9925040926        0.0090663012
  C        12.2564961366        5.6978611331        0.0302732718
  C        13.4914716646        4.9860225274        0.0880777166
  C        14.7098226612        5.6809348442        0.1156375696
  C        15.9470090111        4.9604543839        0.1640582548
  C        17.1844711197        5.6810449318        0.1177310232
  C         4.8711258562        7.1080315915        0.0197918537
  C         6.1073069178        7.8198757579       -0.0114303684
  C         7.3262200532        7.1254199796       -0.0299532820
  C         8.5640708207        7.8453115139       -0.0670276279
  C         9.8016142463        7.1253804751       -0.0309494010
  C        11.0206014997        7.8197322171       -0.0130428438
  C        12.2562969900        7.1078438904        0.0166399278
  C        13.4911909255        7.8119753991        0.0289422438
  C        14.7116398866        7.1075191686        0.0728007000
  C        15.9472349957        7.8197703758        0.0627438547
  C        17.1826962643        7.1076684573        0.0747562302
  C        18.4035547613        7.8121957023        0.0316566898
  C         6.1047669296        9.2495790788       -0.0290862431
  C         7.3221153583        9.9590988639       -0.1032751134
  C         8.5637846643        9.2428517146       -0.1171780987
  C         9.8054591916        9.9592655894       -0.1040093151
  C        11.0225997238        9.2495287250       -0.0300524352
  C        12.2544522990        9.9544297142       -0.0042228878
  C        13.4919784831        9.2422880251        0.0074936961
  C        14.7104294262        9.9425211755        0.0090852788
  C        15.9473726191        9.2291784566        0.0236553257
  C        17.1844936829        9.9425897548        0.0096466134
  C        18.4026825738        9.2425773998        0.0087231159
  C        19.6403937009        9.9547074604       -0.0036592226
  C         7.3062247208       11.3703747523       -0.1226188172
  C         8.5630857322       12.1471610029       -0.4239349639
  C         9.8205617224       11.3707946410       -0.1236205978
  C        11.0149555919       12.0695647865        0.0078234744
  C        12.2504191223       11.3659317396        0.0186428980
  C        13.4911360626       12.0793326461        0.0124352603
  C        14.7085954439       11.3747056520        0.0009806766
  C        15.9474937500       12.0898927110       -0.0042958171
  C        17.1863190032       11.3747686149        0.0007177896
  C        18.4036952042       12.0795347275        0.0106905649
  C        19.6439865326       11.3661560854        0.0175758525
  C        20.8794560166       12.0696680694        0.0064376062
      76
 i =        7, E =      -421.8292961052
  N         1.1762644312       -0.4145020439       -1.8891383237
  H         2.0030907737        0.1289844673       -2.1614872726
  H         0.3495265476        0.1305427871       -2.1585453375
  H         1.1786092898        0.3115906735        1.4943266708
  C         1.1794293330        0.6497178327        0.4337329170
  C         2.4385651952        1.4310979170        0.2235403812
  C         3.6338350493        0.7335019305        0.0803217146
  C         4.8670448134        1.4360602216        0.0329060633
  C         6.1075504585        0.7211784906        0.0030616582
  C         7.3250844438        1.4259072246       -0.0021257407
  C         8.5640623897        0.7102955856       -0.0036668160
  C         9.8028535547        1.4260150813       -0.0042085828
  C        11.0202409693        0.7213263100       -0.0007125051
  C        12.2604450369        1.4361803170        0.0256269063
  C        13.4933818207        0.7336753176        0.0757679747
  C        14.6880189328        1.4312287563        0.2211396978
  C         2.4229368531        2.8443762517        0.2044289651
  C         3.6392689756        3.5553655615        0.1170377761
  C         4.8703237130        2.8489798903        0.0590366161
  C         6.1074113997        3.5612117721        0.0199086052
  C         7.3264831323        2.8588286361       -0.0014074773
  C         8.5639837949        3.5732397646       -0.0083600840
  C         9.8015519616        2.8588432772       -0.0038043558
  C        11.0203011115        3.5612292343        0.0145166945
  C        12.2571481965        2.8490484386        0.0506294138
  C        13.4876887954        3.5553799805        0.1117183018
  C        14.7035209852        2.8444643237        0.2018277145
  C        15.9467393414        3.5623546379        0.2219675880
  C         3.6359097988        4.9858682250        0.0927842321
  C         4.8712361312        5.6981065459        0.0351907254
  C         6.1064131197        4.9923621395        0.0132701329
  C         7.3281539480        5.6976746903       -0.0095276651
  C         8.5640795018        4.9845816019       -0.0115864083
  C         9.7998280819        5.6976535836       -0.0109690887
  C        11.0214603331        4.9923151237        0.0094995853
  C        12.2563087359        5.6980415854        0.0308032339
  C        13.4913067315        4.9857387131        0.0886226915
  C        14.7098276354        5.6808976291        0.1150829698
  C        15.9470058071        4.9600823965        0.1624290618
  C        17.1843707314        5.6809721244        0.1170187713
  C         4.8710598179        7.1079599323        0.0193304440
  C         6.1070769992        7.8200781886       -0.0121162226
  C         7.3263114952        7.1252143341       -0.0291554758
  C         8.5639517788        7.8455244467       -0.0652965705
  C         9.8017060173        7.1251680334       -0.0302436407
  C        11.0206532000        7.8199554861       -0.0136213471
  C        12.2565718609        7.1077291132        0.0163879492
  C        13.4912337980        7.8120652691        0.0288567479
  C        14.7120244210        7.1072975629        0.0724498696
  C        15.9472308298        7.8200081083        0.0622657469
  C        17.1824469121        7.1074568621        0.0743037188
  C        18.4033944478        7.8122611999        0.0313589270
  C         6.1047919205        9.2494167692       -0.0296180226
  C         7.3219542708        9.9592128616       -0.1039016239
  C         8.5638281028        9.2428724523       -0.1183354139
  C         9.8054701308        9.9592910440       -0.1047575594
  C        11.0227561830        9.2493429554       -0.0305282671
  C        12.2544835009        9.9544090070       -0.0039860722
  C        13.4920158481        9.2419903558        0.0077763567
  C        14.7104010332        9.9425422332        0.0092886143
  C        15.9474190193        9.2290109977        0.0231168644
  C        17.1844188136        9.9426908351        0.0097668717
  C        18.4027700156        9.2422874987        0.0089195412
  C        19.6402373472        9.9546251756       -0.0033446968
  C         7.3063205416       11.3703125251       -0.1227727123
  C         8.5631093026       12.1477729422       -0.4244322143
  C         9.8206265292       11.3707515531       -0.1238182653
  C        11.0149270735       12.0696610893        0.0077537970
  C        12.2504441091       11.3659155229        0.0194571000
  C        13.4910698676       12.0793105160        0.0135379107
  C        14.7086302055       11.3745176217        0.0013168349
  C        15.9474459807       12.0898209748       -0.0048847532
  C        17.1863313355       11.3746592530        0.0009326304
  C        18.4037076075       12.0794968179        0.0119629591
  C        19.6441909995       11.3661094219        0.0183695570
  C        20.8793159653       12.0697257079        0.0064923452
      76
 i =        8, E =      -421.8293009597
  N         1.1762122788       -0.4139665486       -1.8894554217
  H         2.0029015522        0.1301225262       -2.1615558262
  H         0.3495817283        0.1316623341       -2.1585682689
  H         1.1787637058        0.3103515354        1.4942252098
  C         1.1795163657        0.6492486024        0.4340324684
  C         2.4384347935        1.4308126129        0.2235212984
  C         3.6339731815        0.7333480210        0.0797980091
  C         4.8669233563        1.4360757334        0.0320045145
  C         6.1073402794        0.7212188890        0.0028157268
  C         7.3250288234        1.4258493154       -0.0023818405
  C         8.5639557584        0.7103345825       -0.0037311571
  C         9.8030503144        1.4259168454       -0.0043979175
  C        11.0203385004        0.7212973644       -0.0007346635
  C        12.2606330157        1.4362993106        0.0253239042
  C        13.4931491880        0.7334978416        0.0756399412
  C        14.6882390062        1.4309358702        0.2213308720
  C         2.4227432582        2.8445380310        0.2046253799
  C         3.6393496269        3.5551888908        0.1165446364
  C         4.8702888292        2.8488264043        0.0581041616
  C         6.1074236111        3.5610115882        0.0195148632
  C         7.3262666382        2.8588435857       -0.0015469201
  C         8.5640580734        3.5731023991       -0.0081104617
  C         9.8016945952        2.8588303050       -0.0038571919
  C        11.0203327474        3.5611040697        0.0143170730
  C        12.2572362164        2.8487532313        0.0500986491
  C        13.4876615412        3.5552144117        0.1115811736
  C        14.7036468868        2.8445627871        0.2021721127
  C        15.9468283490        3.5625797423        0.2221432755
  C         3.6358695716        4.9858064984        0.0928848580
  C         4.8712043734        5.6977716816        0.0356124644
  C         6.1063631639        4.9923677870        0.0135198075
  C         7.3281782179        5.6977843214       -0.0090860249
  C         8.5640316017        4.9846544952       -0.0111332581
  C         9.7998775784        5.6978277274       -0.0104417194
  C        11.0214268137        4.9922594360        0.0098626941
  C        12.2563459980        5.6976721427        0.0313472703
  C        13.4913579566        4.9856989187        0.0889523061
  C        14.7099616969        5.6805046100        0.1145079787
  C        15.9470122396        4.9595849312        0.1615759158
  C        17.1842457231        5.6805732477        0.1163192375
  C         4.8709450602        7.1080531076        0.0188264612
  C         6.1071342886        7.8199222485       -0.0124717405
  C         7.3263675649        7.1254893301       -0.0283520362
  C         8.5640156295        7.8458109302       -0.0645056560
  C         9.8015651099        7.1253861973       -0.0294428681
  C        11.0206171043        7.8198889324       -0.0139195185
  C        12.2566595515        7.1078494696        0.0161059767
  C        13.4912806818        7.8120343493        0.0286847991
  C        14.7119916490        7.1071022171        0.0720804757
  C        15.9472511178        7.8198087480        0.0616690267
  C        17.1825125358        7.1071970969        0.0738278009
  C        18.4033947146        7.8123317005        0.0309984540
  C         6.1047115129        9.2496016966       -0.0297944442
  C         7.3221731382        9.9589251486       -0.1044339171
  C         8.5637607404        9.2425792520       -0.1190088335
  C         9.8053640636        9.9591950386       -0.1053210838
  C        11.0227947619        9.2494327053       -0.0307152243
  C        12.2544827584        9.9545196590       -0.0037161358
  C        13.4920865641        9.2421570678        0.0080309766
  C        14.7102715085        9.9424189211        0.0094565477
  C        15.9474497201        9.2291572486        0.0227535018
  C        17.1845874911        9.9426261736        0.0098356706
  C        18.4026878311        9.2423589718        0.0091313848
  C        19.6402690598        9.9547011725       -0.0031167578
  C         7.3067059123       11.3706371267       -0.1231558437
  C         8.5630794481       12.1477098356       -0.4243439238
  C         9.8202520368       11.3708731759       -0.1242588121
  C        11.0150434978       12.0696586646        0.0076866033
  C        12.2502833604       11.3659000585        0.0197002126
  C        13.4910650981       12.0792649327        0.0138798963
  C        14.7085210266       11.3745719457        0.0017272050
  C        15.9475545020       12.0897468138       -0.0048274038
  C        17.1863661079       11.3746693576        0.0013177344
  C        18.4037626549       12.0794876340        0.0123706721
  C        19.6442888613       11.3660730842        0.0187006602
  C        20.8793344020       12.0696759243        0.0065558547
      76
 i =        9, E =      -421.8293064456
  N         1.1761390386       -0.4131469152       -1.8895518039
  H         2.0024162131        0.1317275222       -2.1615623683
  H         0.3498745661        0.1332245586       -2.1585067345
  H         1.1789713698        0.3085178635        1.4937840794
  C         1.1796604757        0.6491237002        0.4345543855
  C         2.4386270414        1.4306424340        0.2233003056
  C         3.6338567918        0.7332610764        0.0792123739
  C         4.8669676602        1.4359907387        0.0308784442
  C         6.1072467093        0.7211078628        0.0027333707
  C         7.3247351889        1.4257915032       -0.0028400451
  C         8.5641015022        0.7102301189       -0.0041794375
  C         9.8031287224        1.4257624869       -0.0046697519
  C        11.0205120359        0.7212185421       -0.0004476190
  C        12.2605565612        1.4360961338        0.0250926703
  C        13.4933073457        0.7334167403        0.0755990288
  C        14.6881082831        1.4306674669        0.2215553289
  C         2.4227599803        2.8442100334        0.2049434506
  C         3.6391739308        3.5549730453        0.1158091441
  C         4.8700678319        2.8487193408        0.0566087768
  C         6.1072464583        3.5609753607        0.0188739063
  C         7.3262691961        2.8586035427       -0.0017423124
  C         8.5640536429        3.5730018591       -0.0078364652
  C         9.8018305717        2.8585836119       -0.0039665134
  C        11.0205622902        3.5609388354        0.0140522457
  C        12.2574048122        2.8488017788        0.0492612296
  C        13.4878716685        3.5549712983        0.1113765539
  C        14.7037660572        2.8442145389        0.2027140159
  C        15.9467907833        3.5623268330        0.2220031310
  C         3.6356895665        4.9854638834        0.0927606939
  C         4.8710498695        5.6978041856        0.0361200607
  C         6.1064112693        4.9922567979        0.0138266482
  C         7.3280826522        5.6980209015       -0.0082748851
  C         8.5640885735        4.9846447861       -0.0103233529
  C         9.7999278416        5.6979697374       -0.0095932869
  C        11.0213169177        4.9922019389        0.0103834639
  C        12.2565000242        5.6976584664        0.0320697655
  C        13.4914998937        4.9853716085        0.0891874098
  C        14.7100657409        5.6800902676        0.1136863938
  C        15.9470620022        4.9596543987        0.1607400813
  C        17.1842385429        5.6801202028        0.1153232425
  C         4.8709850353        7.1077324135        0.0181888235
  C         6.1070706547        7.8200406693       -0.0126508361
  C         7.3265029545        7.1257602039       -0.0272231439
  C         8.5640109468        7.8456178668       -0.0638916643
  C         9.8015226804        7.1257303872       -0.0282359821
  C        11.0206550466        7.8198906799       -0.0140341961
  C        12.2565107920        7.1075104794        0.0157864023
  C        13.4913366344        7.8120308128        0.0283419723
  C        14.7118826155        7.1067000945        0.0713874652
  C        15.9473197908        7.8195228713        0.0606537535
  C        17.1826475055        7.1068235747        0.0729463771
  C        18.4033695344        7.8122207531        0.0303871764
  C         6.1048304637        9.2496446736       -0.0299327652
  C         7.3223073225        9.9591883485       -0.1052039052
  C         8.5638743342        9.2425676533       -0.1195457187
  C         9.8052062539        9.9592837850       -0.1060765105
  C        11.0226798345        9.2496367529       -0.0308919010
  C        12.2544014000        9.9545753347       -0.0033149485
  C        13.4919557853        9.2422665285        0.0083554096
  C        14.7103991913        9.9426008824        0.0096956433
  C        15.9474764884        9.2289605903        0.0223785083
  C        17.1845459717        9.9426934509        0.0099456274
  C        18.4028093479        9.2425632828        0.0093663776
  C        19.6403004237        9.9548293725       -0.0028246684
  C         7.3067997027       11.3703104561       -0.1237247893
  C         8.5630995443       12.1476176940       -0.4245329980
  C         9.8202413862       11.3707672714       -0.1249257361
  C        11.0146318455       12.0693523329        0.0074368225
  C        12.2502479008       11.3659313364        0.0197331961
  C        13.4908603056       12.0793700032        0.0138994086
  C        14.7085327770       11.3746257037        0.0023411379
  C        15.9474682046       12.0897832612       -0.0042447223
  C        17.1865768038       11.3747043415        0.0019495694
  C        18.4039135353       12.0794965508        0.0124412065
  C        19.6442873818       11.3660727711        0.0189276343
  C        20.8797110757       12.0694417488        0.0065733575
      76
 i =       10, E =      -421.8293099889
  N         1.1761125963       -0.4125611647       -1.8895960762
  H         2.0019622468        0.1328754441       -2.1614064010
  H         0.3501693506        0.1343321897       -2.1582947236
  H         1.1791426971        0.3071314025        1.4936158442
  C         1.1796669317        0.6490761451        0.4344045232
  C         2.4386415973        1.4305803985        0.2232764430
  C         3.6338185373        0.7330538753        0.0787971695
  C         4.8668267521        1.4358048608        0.0301689510
  C         6.1072511153        0.7210565191        0.0026350935
  C         7.3250030616        1.4255890645       -0.0031966714
  C         8.5639443826        0.7102280406       -0.0045729473
  C         9.8031036156        1.4256828790       -0.0048419656
  C        11.0204618969        0.7211098285       -0.0002134335
  C        12.2606534408        1.4360131763        0.0250344976
  C        13.4934568450        0.7331646690        0.0756559511
  C        14.6882173331        1.4306103925        0.2219045589
  C         2.4228623198        2.8438940334        0.2049372360
  C         3.6389053711        3.5547648020        0.1153352394
  C         4.8699827998        2.8487244764        0.0553879862
  C         6.1072287119        3.5609602156        0.0183550570
  C         7.3262216803        2.8586026594       -0.0019529432
  C         8.5641115042        3.5729489447       -0.0076912079
  C         9.8018076345        2.8584785547       -0.0040889675
  C        11.0205512722        3.5610115266        0.0138744912
  C        12.2575498017        2.8487055389        0.0486896673
  C        13.4881521891        3.5547928027        0.1112866025
  C        14.7037017393        2.8438366945        0.2029487946
  C        15.9468179058        3.5619611426        0.2218125464
  C         3.6357549834        4.9851843772        0.0923811742
  C         4.8710406719        5.6976091628        0.0362135028
  C         6.1062943956        4.9923691667        0.0140546137
  C         7.3281631418        5.6979392009       -0.0074806607
  C         8.5640345052        4.9846817120       -0.0096522899
  C         9.7998774893        5.6979500359       -0.0088015910
  C        11.0215011013        4.9922141027        0.0107965071
  C        12.2564423267        5.6975141936        0.0324138210
  C        13.4915492846        4.9850588302        0.0890995678
  C        14.7099482560        5.6801393955        0.1131812889
  C        15.9470728653        4.9594180166        0.1602616932
  C        17.1843602742        5.6802020690        0.1146785935
  C         4.8710218599        7.1077377284        0.0179713649
  C         6.1070970705        7.8202194070       -0.0124608760
  C         7.3262610165        7.1255981736       -0.0265344347
  C         8.5640349230        7.8457694639       -0.0636187096
  C         9.8017122330        7.1254831809       -0.0274527118
  C        11.0206614091        7.8201840409       -0.0137796238
  C        12.2565885848        7.1074768756        0.0157690474
  C        13.4911407558        7.8118410186        0.0280081743
  C        14.7119407896        7.1066301489        0.0706255558
  C        15.9472944677        7.8192039956        0.0597922262
  C        17.1826541234        7.1067152190        0.0720199139
  C        18.4034869481        7.8120924066        0.0298402408
  C         6.1049410347        9.2497046790       -0.0300359971
  C         7.3222455223        9.9589540215       -0.1056855717
  C         8.5638544840        9.2427147459       -0.1196721740
  C         9.8053154927        9.9592010365       -0.1065397595
  C        11.0225756481        9.2495533288       -0.0309954218
  C        12.2543196171        9.9545902844       -0.0031041261
  C        13.4920255598        9.2421674216        0.0085069785
  C        14.7104270369        9.9426070759        0.0099054724
  C        15.9474830648        9.2286911581        0.0222055264
  C        17.1845115445        9.9427165713        0.0101031594
  C        18.4028299951        9.2423654676        0.0093843707
  C        19.6404487421        9.9547800671       -0.0026667252
  C         7.3067034844       11.3701969167       -0.1241382182
  C         8.5631430626       12.1478424570       -0.4250252394
  C         9.8202318625       11.3705564886       -0.1254476920
  C        11.0145905883       12.0693504436        0.0071252584
  C        12.2500955890       11.3659632938        0.0195736012
  C        13.4908321088       12.0792700399        0.0137232397
  C        14.7084766582       11.3747378224        0.0027516516
  C        15.9476092369       12.0898069716       -0.0035892736
  C        17.1864380733       11.3747653214        0.0023738656
  C        18.4040344402       12.0794813965        0.0123417570
  C        19.6445677544       11.3662035817        0.0189073500
  C        20.8797399922       12.0693267640        0.0065083709
      76
 i =       11, E =      -421.8293134288
  N         1.1760773368       -0.4120840799       -1.8899616216
  H         2.0016000310        0.1340975151       -2.1610938109
  H         0.3504012070        0.1354661269       -2.1578925468
  H         1.1793508223        0.3058135405        1.4932743298
  C         1.1797399430        0.6487588102        0.4341723002
  C         2.4385762168        1.4301972563        0.2233990607
  C         3.6337265502        0.7329104034        0.0783896811
  C         4.8667616916        1.4357766950        0.0295173125
  C         6.1074096554        0.7209632552        0.0022999275
  C         7.3249670055        1.4256709102       -0.0035713631
  C         8.5641488218        0.7101681312       -0.0048113184
  C         9.8029452561        1.4256517550       -0.0049960234
  C        11.0203965605        0.7210980541       -0.0001297946
  C        12.2609069786        1.4358602746        0.0250674196
  C        13.4935318611        0.7330419029        0.0758615545
  C        14.6883175681        1.4302001488        0.2223814620
  C         2.4227017327        2.8437091124        0.2045851180
  C         3.6390634350        3.5545651657        0.1148200277
  C         4.8698794392        2.8485481952        0.0540911007
  C         6.1071918414        3.5610075525        0.0177644032
  C         7.3263462485        2.8586043826       -0.0022946893
  C         8.5640329173        3.5730057323       -0.0075873635
  C         9.8017988447        2.8586281114       -0.0042577492
  C        11.0205751255        3.5609688931        0.0137216485
  C        12.2576121696        2.8485901090        0.0482766776
  C        13.4881009149        3.5545100505        0.1112004064
  C        14.7038812951        2.8437222622        0.2029593440
  C        15.9468704643        3.5616819439        0.2216453253
  C         3.6357846366        4.9851778815        0.0916753343
  C         4.8711142944        5.6975101995        0.0358835858
  C         6.1063613952        4.9922872393        0.0142900117
  C         7.3280125405        5.6976991747       -0.0064863094
  C         8.5640968171        4.9845468060       -0.0088777652
  C         9.8000037231        5.6976358284       -0.0077940554
  C        11.0214462018        4.9921873616        0.0112514792
  C        12.2565391531        5.6973209831        0.0324820907
  C        13.4914738617        4.9850750804        0.0887140462
  C        14.7099382534        5.6800840631        0.1127706498
  C        15.9470679118        4.9589969835        0.1597977483
  C        17.1844391831        5.6801400093        0.1140962101
  C         4.8711036502        7.1078292253        0.0181098435
  C         6.1070057829        7.8200623067       -0.0119123111
  C         7.3263240517        7.1255142278       -0.0260098286
  C         8.5640165715        7.8457282173       -0.0633214025
  C         9.8017214583        7.1254329948       -0.0268231833
  C        11.0207794029        7.8199197726       -0.0131169870
  C        12.2564714938        7.1076290810        0.0160704395
  C        13.4912470110        7.8117020947        0.0275800343
  C        14.7117887284        7.1066749293        0.0695122705
  C        15.9472856767        7.8190772230        0.0587147738
  C        17.1827104676        7.1067642443        0.0707112083
  C        18.4035355261        7.8119308080        0.0291575584
  C         6.1048523802        9.2496043806       -0.0301266520
  C         7.3222224712        9.9588571322       -0.1060245368
  C         8.5638605197        9.2425994673       -0.1196302274
  C         9.8053264605        9.9590647297       -0.1068665479
  C        11.0227507250        9.2495312040       -0.0310335468
  C        12.2543293182        9.9544487260       -0.0030866081
  C        13.4919700396        9.2419869506        0.0085191806
  C        14.7104116957        9.9423151106        0.0101694887
  C        15.9474652373        9.2286077756        0.0221190891
  C        17.1845208291        9.9424113930        0.0103540399
  C        18.4028907962        9.2422257787        0.0091860599
  C        19.6405134371        9.9547176855       -0.0026494530
  C         7.3067250363       11.3702171687       -0.1246274252
  C         8.5630453080       12.1479997054       -0.4256873654
  C         9.8202881382       11.3706294627       -0.1260260562
  C        11.0146806621       12.0693373987        0.0066051378
  C        12.2500276148       11.3658348412        0.0192206865
  C        13.4908094570       12.0792157395        0.0134784956
  C        14.7086358024       11.3746265270        0.0031163641
  C        15.9474538516       12.0898197347       -0.0028935704
  C        17.1865066104       11.3746878275        0.0027455351
  C        18.4040130489       12.0793304568        0.0122661632
  C        19.6445681387       11.3659776461        0.0186841820
  C        20.8797655084       12.0694187882        0.0063237696
      76
 i =       12, E =      -421.8293151375
  N         1.1760750534       -0.4121328834       -1.8900834786
  H         2.0016799725        0.1341509728       -2.1610633428
  H         0.3503194409        0.1355101015       -2.1578629490
  H         1.1793685249        0.3058370700        1.4931526042
  C         1.1797364294        0.6485874258        0.4342968971
  C         2.4385569208        1.4302628340        0.2233796892
  C         3.6338075003        0.7329656303        0.0783888730
  C         4.8668323144        1.4357088693        0.0294820115
  C         6.1073159944        0.7210134610        0.0021892551
  C         7.3250087239        1.4256657967       -0.0035863400
  C         8.5640054143        0.7102052457       -0.0046931134
  C         9.8031008033        1.4257451341       -0.0049981446
  C        11.0204725888        0.7210960697       -0.0002137650
  C        12.2607520796        1.4358759989        0.0250777588
  C        13.4935181232        0.7330730663        0.0759197588
  C        14.6883291787        1.4303184583        0.2223697485
  C         2.4228273143        2.8436700505        0.2044989491
  C         3.6389789201        3.5546132581        0.1147420079
  C         4.8699922046        2.8485690556        0.0541093304
  C         6.1072327856        3.5608826957        0.0177328944
  C         7.3262257813        2.8586439411       -0.0023407984
  C         8.5640890670        3.5729800692       -0.0075933252
  C         9.8017858637        2.8585892962       -0.0042642900
  C        11.0205884037        3.5609070423        0.0137390758
  C        12.2575580501        2.8485400203        0.0483731971
  C        13.4881089909        3.5546161497        0.1111687250
  C        14.7038095936        2.8436305285        0.2029095584
  C        15.9468614463        3.5617505300        0.2216462317
  C         3.6358138319        4.9851729679        0.0915789798
  C         4.8711240603        5.6976441139        0.0357534256
  C         6.1063088979        4.9921941631        0.0142698112
  C         7.3281609789        5.6977976785       -0.0064739301
  C         8.5640453180        4.9845472201       -0.0088252896
  C         9.7999273211        5.6977709360       -0.0077605710
  C        11.0215169321        4.9920755761        0.0112573151
  C        12.2564573157        5.6975225592        0.0323888768
  C        13.4915290755        4.9850223548        0.0886436042
  C        14.7099896254        5.6799930302        0.1127355877
  C        15.9470981268        4.9591805686        0.1597831443
  C        17.1843260328        5.6800447660        0.1140490969
  C         4.8710578065        7.1076323977        0.0182000801
  C         6.1071147185        7.8200369363       -0.0118319049
  C         7.3263327462        7.1254783523       -0.0260026687
  C         8.5640403068        7.8455928315       -0.0632682189
  C         9.8016726195        7.1253756196       -0.0268217643
  C        11.0206783855        7.8199394360       -0.0130176917
  C        12.2565880825        7.1073834795        0.0161731068
  C        13.4911594363        7.8118041109        0.0275491776
  C        14.7119106881        7.1065416345        0.0694064216
  C        15.9472804258        7.8191850757        0.0585882799
  C        17.1826603316        7.1066652567        0.0705917992
  C        18.4035290658        7.8120210663        0.0291109800
  C         6.1048818253        9.2495394907       -0.0300953905
  C         7.3222241978        9.9589330545       -0.1059620241
  C         8.5638541823        9.2425476295       -0.1196140808
  C         9.8053569929        9.9591388148       -0.1068037010
  C        11.0226990032        9.2494444368       -0.0309856460
  C        12.2543883870        9.9544329923       -0.0031804838
  C        13.4919902340        9.2419882438        0.0084608615
  C        14.7103965140        9.9423656487        0.0101751324
  C        15.9474705609        9.2285784453        0.0221337037
  C        17.1845610280        9.9424691474        0.0103552332
  C        18.4028884212        9.2422271952        0.0091203016
  C        19.6404283877        9.9546515238       -0.0027408201
  C         7.3067261846       11.3702356695       -0.1246635763
  C         8.5630863330       12.1478509965       -0.4256677449
  C         9.8202599877       11.3706167226       -0.1260733587
  C        11.0146692827       12.0692739800        0.0065322378
  C        12.2501473572       11.3658236059        0.0191569949
  C        13.4908910597       12.0791518646        0.0134838767
  C        14.7085083971       11.3745155021        0.0031103557
  C        15.9475789039       12.0897287522       -0.0029629731
  C        17.1864600650       11.3745705918        0.0027451065
  C        18.4039837963       12.0793424115        0.0123082463
  C        19.6445223416       11.3660191880        0.0186340052
  C        20.8797328095       12.0692983215        0.0062751420
      76
 i =       13, E =      -421.8293194911
  N         1.1760750340       -0.4121334259       -1.8900846727
  H         2.0016808179        0.1341513871       -2.1610630669
  H         0.3503185906        0.1355104290       -2.1578626912
  H         1.1793686823        0.3058374438        1.4931514091
  C         1.1797363864        0.6485857263        0.4342981801
  C         2.4385567325        1.4302635359        0.2233794809
  C         3.6338083278        0.7329662033        0.0783889069
  C         4.8668330349        1.4357081869        0.0294817221
  C         6.1073150317        0.7210139779        0.0021881710
  C         7.3250091489        1.4256657369       -0.0035864527
  C         8.5640039443        0.7102056269       -0.0046918941
  C         9.8031023914        1.4257460811       -0.0049981501
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  C        12.2501485744       11.3658235055        0.0191563874
  C        13.4908918867       12.0791512248        0.0134839563
  C        14.7085070934       11.3745143914        0.0031102574
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  C        17.1864595878       11.3745694149        0.0027450638
  C        18.4039835027       12.0793425478        0.0123086794
  C        19.6445218784       11.3660196307        0.0186335209
  C        20.8797324764       12.0692970948        0.0062746695
