      24
 i =        0, time =        0.000, E =      -746.3341801367
  N         0.8910730377        0.3670221486       -0.5567752963
  C        -0.0247022582       -0.4716889659       -0.9294116552
  N         0.5597417521       -1.4337843481       -1.6842747158
  C         1.8973943428       -1.2100200966       -1.7550193401
  C         2.1119923508       -0.1016588476       -1.0006057222
  C         0.8066095109        1.5567701226        0.3329461579
  C         1.2430865314        1.2421352018        1.7589023067
  C        -0.2559424106       -2.5580255236       -2.2186057809
  H         2.9856077130        0.4947457467       -0.7328150425
  H        -1.0822293289       -0.3133666026       -0.6733852338
  H         2.5528379218       -1.8408391392       -2.3714385702
  H         0.2083554610       -3.5278920868       -2.1185915154
  H        -0.3536029323       -2.3471797451       -3.3455267478
  H        -1.2451980955       -2.5205506318       -1.6908703729
  H         1.4788635464        2.3594991768       -0.1058795709
  H        -0.1568622491        2.0406645849        0.3426334164
  H         1.0424968865        2.1393351058        2.3705136439
  H         0.6213327243        0.4305401673        2.1698797695
  H         2.2629365529        0.9012703853        1.8096785261
  B        -2.2494703073       -1.5583066146        1.0076934689
  F        -2.4664576610       -2.4143069711       -0.1462901990
  F        -0.8823337044       -1.6478078864        1.3454001398
  F        -2.3129889483       -0.1407208346        0.4611340712
  F        -3.1093544261       -1.8593916716        2.0485420644
      24
 i =        1, time =        1.000, E =      -746.3397661042
  N         0.9710644741        0.3697333317       -0.5580218483
  C         0.0542639668       -0.4741741761       -0.9327614594
  N         0.6470416559       -1.4354554400       -1.6804811005
  C         1.9832796542       -1.2119147375       -1.7567417526
  C         2.2039539302       -0.0961740716       -1.0089231676
  C         0.8942025728        1.5554827028        0.3332049155
  C         1.3224997165        1.2416937440        1.7579365295
  C        -0.1768501878       -2.5602377853       -2.2239388960
  H         3.0664700082        0.4844871895       -0.7456765289
  H        -1.0135583799       -0.3454069854       -0.6658860746
  H         2.6423653680       -1.8361680471       -2.3670079106
  H         0.2953178812       -3.5318034191       -2.1269423848
  H        -0.2634644720       -2.3615025502       -3.3308624989
  H        -1.1615967668       -2.4988436713       -1.6951303957
  H         1.5617906726        2.3505373496       -0.0911523332
  H        -0.0864851074        2.0494952791        0.3471047662
  H         1.1198936671        2.1337926785        2.3839118918
  H         0.7029401544        0.4294101226        2.1776036239
  H         2.3693030136        0.8802141622        1.8372992737
  B        -2.1656538375       -1.5619907457        1.0091938503
  F        -2.3852609622       -2.4098449212       -0.1493408330
  F        -0.8003630252       -1.6474050185        1.3474836628
  F        -2.2311601349       -0.1345846252        0.4626659303
  F        -3.0329354904       -1.8598513894        2.0501789854
      24
 i =        2, time =        2.000, E =      -746.3494889226
  N         1.0524394985        0.3741300570       -0.5584218093
  C         0.1307320118       -0.4773505042       -0.9366433920
  N         0.7325953362       -1.4384829226       -1.6770037958
  C         2.0707172514       -1.2146321419       -1.7591271607
  C         2.2970888366       -0.0896066342       -1.0169648555
  C         0.9820652649        1.5547806195        0.3332817304
  C         1.4018602245        1.2409502341        1.7574358778
  C        -0.0979947387       -2.5615456673       -2.2301791182
  H         3.1663075956        0.4828882620       -0.7561700582
  H        -0.9549634510       -0.3785485389       -0.6584238103
  H         2.7404795538       -1.8389661058       -2.3680874138
  H         0.3917101051       -3.5522646501       -2.1294475157
  H        -0.1770797566       -2.3756556107       -3.3238330948
  H        -1.0855246802       -2.4797369146       -1.6971124066
  H         1.6516691009        2.3467133501       -0.0821899941
  H        -0.0329550369        2.0594707526        0.3489334083
  H         1.1985224027        2.1384318225        2.4052109326
  H         0.7750794167        0.4175750824        2.1902566324
  H         2.4882030172        0.8584341066        1.8659700527
  B        -2.0819979761       -1.5650935066        1.0097966282
  F        -2.3040825169       -2.4055437255       -0.1526285047
  F        -0.7173239471       -1.6474219433        1.3504019737
  F        -2.1498181993       -0.1278627229        0.4642760945
  F        -2.9568159547       -1.8600538130        2.0525147988
      24
 i =        3, time =        3.000, E =      -746.3578044565
  N         1.1352127478        0.3798920172       -0.5582172694
  C         0.2048065797       -0.4809938398       -0.9408315783
  N         0.8164549324       -1.4429115617       -1.6739666569
  C         2.1597486867       -1.2180355259       -1.7621169634
  C         2.3909352723       -0.0821283206       -1.0247520164
  C         1.0693734240        1.5549960847        0.3332727221
  C         1.4817884900        1.2395670276        1.7580033664
  C        -0.0190731962       -2.5625139485       -2.2367904540
  H         3.2845170689        0.4901747121       -0.7641145213
  H        -0.9015212445       -0.4118182731       -0.6520077156
  H         2.8457614402       -1.8483214011       -2.3737740979
  H         0.4933680763       -3.5822785674       -2.1264709721
  H        -0.0946324310       -2.3884857953       -3.3286765318
  H        -1.0155428108       -2.4645803541       -1.6976929706
  H         1.7486590805        2.3489549837       -0.0795882825
  H         0.0132915077        2.0665569429        0.3481127491
  H         1.2791823866        2.1494813188        2.4311276388
  H         0.8406127642        0.3987956265        2.2056043783
  H         2.6080531279        0.8397043150        1.8941288882
  B        -1.9986233300       -1.5675579903        1.0096312203
  F        -2.2229194739       -2.4013834003       -0.1561734476
  F        -0.6332228049       -1.6478687245        1.3541655598
  F        -2.0689638399       -0.1206314719        0.4660315959
  F        -2.8809806064       -1.8599848073        2.0554869613
      24
 i =        4, time =        4.000, E =      -746.3614451643
  N         1.2192954530        0.3866115211       -0.5576913861
  C         0.2767137081       -0.4848409373       -0.9450816315
  N         0.8987779329       -1.4486991786       -1.6714617417
  C         2.2504424218       -1.2220782455       -1.7657309566
  C         2.4854762108       -0.0737072164       -1.0322085586
  C         1.1555410326        1.5565558708        0.3332143784
  C         1.5625375962        1.2372990214        1.7603312807
  C         0.0601470597       -2.5638180709       -2.2434077069
  H         3.4147260616        0.5029694647       -0.7708278366
  H        -0.8480504705       -0.4438849878       -0.6476314161
  H         2.9548029933       -1.8617299816       -2.3816529330
  H         0.5951527255       -3.6129790341       -2.1189481323
  H        -0.0158188840       -2.3996216273       -3.3463214289
  H        -0.9487140073       -2.4544679111       -1.6984943621
  H         1.8509747989        2.3563248477       -0.0825992555
  H         0.0614775579        2.0674469813        0.3447344702
  H         1.3627580982        2.1619373374        2.4577300125
  H         0.9037269441        0.3782441275        2.2205903191
  H         2.7199508504        0.8269413701        1.9198435763
  B        -1.9156169312       -1.5693490549        1.0088757064
  F        -2.1417641419       -2.3973804281       -0.1599936780
  F        -0.5480724820       -1.6487652849        1.3587509263
  F        -1.9885389205       -0.1130313819        0.4679888693
  F        -2.8054150953       -1.8596246940        2.0590154947
      24
 i =        5, time =        5.000, E =      -746.3615306612
  N         1.3045217689        0.3938479730       -0.5571434910
  C         0.3468608411       -0.4886388967       -0.9491889884
  N         0.9797830602       -1.4557190074       -1.6695501333
  C         2.3427813658       -1.2267228891       -1.7699838350
  C         2.5808677983       -0.0642804149       -1.0392545042
  C         1.2403189828        1.5598537360        0.3331050940
  C         1.6441465728        1.2340392227        1.7649850190
  C         0.1397628202       -2.5659723740       -2.2499606078
  H         3.5482234408        0.5165275238       -0.7782205246
  H        -0.7903829950       -0.4734890103       -0.6461157593
  H         3.0637499214       -1.8763099408       -2.3888768760
  H         0.6925587671       -3.6372316856       -2.1081797864
  H         0.0601873257       -2.4093129956       -3.3736901675
  H        -0.8817109293       -2.4502026759       -1.7013319676
  H         1.9555509358        2.3665312927       -0.0895253416
  H         0.1181923317        2.0603736870        0.3390296637
  H         1.4497975644        2.1711917031        2.4811231454
  H         0.9682834777        0.3605493912        2.2324069966
  H         2.8183716997        0.8217383039        1.9417984476
  B        -1.8330457768       -1.5704427071        1.0077364204
  F        -2.0606197478       -2.3935394719       -0.1641223497
  F        -0.4618972308       -1.6500931644        1.3640428008
  F        -1.9084820183       -0.1052669743        0.4701524318
  F        -2.7301162030       -1.8589719978        2.0629829142
      24
 i =        6, time =        6.000, E =      -746.3617482009
  N         1.3907027399        0.4011704955       -0.5568604475
  C         0.4158242331       -0.4921685391       -0.9530118305
  N         1.0597417277       -1.4637721547       -1.6682542924
  C         2.4366617467       -1.2318700461       -1.7748156618
  C         2.6772221252       -0.0538974895       -1.0458910497
  C         1.3237121134        1.5651615829        0.3329408107
  C         1.7265365915        1.2297966681        1.7722721449
  C         0.2197438641       -2.5692786871       -2.2566201993
  H         3.6771280049        0.5268480314       -0.7878616724
  H        -0.7257599467       -0.4990988092       -0.6479711688
  H         3.1695019232       -1.8897142778       -2.3931016952
  H         0.7825558644       -3.6503865061       -2.0955579668
  H         0.1344297385       -2.4181586423       -3.4052267518
  H        -0.8117153147       -2.4523492361       -1.7077180549
  H         2.0587099932        2.3768438839       -0.0982542261
  H         0.1873516307        2.0450400705        0.3313036804
  H         1.5404354458        2.1741214861        2.4985490701
  H         1.0369764738        0.3490562188        2.2391386748
  H         2.9008283051        0.8245574912        1.9591027727
  B        -1.7509526934       -1.5708209241        1.0064319078
  F        -1.9795016548       -2.3898905622       -0.1685834508
  F        -0.3747445026       -1.6518597919        1.3699177761
  F        -1.8288127092       -0.0975449065        0.4725877087
  F        -2.6550574063       -1.8580175785        2.0672459655
      24
 i =        7, time =        7.000, E =      -746.3646482897
  N         1.4776541164        0.4081951263       -0.5570948155
  C         0.4843283975       -0.4952688276       -0.9564867992
  N         1.1389603911       -1.4726062852       -1.6675585970
  C         2.5318624375       -1.2373217767       -1.7800655112
  C         2.7745002492       -0.0427772657       -1.0521981598
  C         1.4059117496        1.5725665310        0.3327515472
  C         1.8095394099        1.2246733796        1.7822161238
  C         0.3000320927       -2.5738642589       -2.2636531999
  H         3.7957760181        0.5316554515       -0.8006137738
  H        -0.6531796211       -0.5195299779       -0.6532888517
  H         3.2698102525       -1.9004598419       -2.3929764230
  H         0.8637231521       -3.6503384715       -2.0823820339
  H         0.2079718265       -2.4268130180       -3.4350183650
  H        -0.7369140180       -2.4610891304       -1.7185976577
  H         2.1571889283        2.3849035943       -0.1067100209
  H         0.2704595113        2.0224667903        0.3220168002
  H         1.6343625324        2.1692678669        2.5087904082
  H         1.1112534308        0.3455519248        2.2399306467
  H         2.9672714146        0.8348954352        1.9711338023
  B        -1.6693406731       -1.5704666894        1.0051665780
  F        -1.8983895360       -2.3864884137       -0.1733709792
  F        -0.2867152366       -1.6540854359        1.3762347534
  F        -1.7494574714       -0.0900147370        0.4753809521
  F        -2.5801911231       -1.8567447978        2.0716469528
      24
 i =        8, time =        8.000, E =      -746.3702241417
  N         1.5652001767        0.4146043126       -0.5580498638
  C         0.5532205663       -0.4978421762       -0.9596438022
  N         1.2177351355       -1.4819374680       -1.6674241386
  C         2.6280188174       -1.2427937734       -1.7854850307
  C         2.8724567284       -0.0312831370       -1.0583193010
  C         1.4872343727        1.5819340456        0.3326112300
  C         1.8929415396        1.2188619557        1.7945621098
  C         0.3805722718       -2.5797100975       -2.2713010468
  H         3.9013917118        0.5303020139       -0.8166017723
  H        -0.5733385085       -0.5340537573       -0.6617409591
  H         3.3638574065       -1.9080994275       -2.3882985895
  H         0.9358978575       -3.6374252298       -2.0697107548
  H         0.2817175982       -2.4357753253       -3.4581097007
  H        -0.6566579869       -2.4761776655       -1.7342366968
  H         2.2489119247        2.3893323133       -0.1132784209
  H         0.3664132659        1.9946667821        0.3117966644
  H         1.7308605306        2.1568332903        2.5120389662
  H         1.1913751876        0.3501853713        2.2348932844
  H         3.0200835459        0.8512352289        1.9777439206
  B        -1.5881945368       -1.5693648325        1.0041166352
  F        -1.8172995860       -2.3833592321       -0.1784913854
  F        -0.1979660190       -1.6567453738        1.3828144310
  F        -1.6703712987       -0.0827616513        0.4785668454
  F        -2.5054744930       -1.8551497269        2.0760167322
      24
 i =        9, time =        9.000, E =      -746.3745402514
  N         1.6532099708        0.4201512506       -0.5598715577
  C         0.6234159025       -0.4998440332       -0.9625777356
  N         1.2963369383       -1.4914737654       -1.6677920006
  C         2.7246550871       -1.2479306745       -1.7907571798
  C         2.9706314296       -0.0198828429       -1.0644455326
  C         1.5681074174        1.5929180039        0.3326259591
  C         1.9764129949        1.2126367333        1.8087721915
  C         0.4612961824       -2.5866504650       -2.2797342517
  H         3.9936978506        0.5235301107       -0.8353830187
  H        -0.4884246001       -0.5422601726       -0.6726093211
  H         3.4523177501       -1.9133039025       -2.3799135979
  H         1.0001638110       -3.6143897137       -2.0582285466
  H         0.3564536738       -2.4453577890       -3.4715776473
  H        -0.5716188852       -2.4969108138       -1.7541867759
  H         2.3328566978        2.3898852780       -0.1169235032
  H         0.4713605482        1.9644257745        0.3012995664
  H         1.8288253374        2.1386925734        2.5099031125
  H         1.2762930039        0.3614612386        2.2250547407
  H         3.0647022526        0.8709346021        1.9793667276
  B        -1.5074845019       -1.5675094098        1.0034233415
  F        -1.7362285366       -2.3805121006       -0.1839272624
  F        -0.1087058805       -1.6598425504        1.3895582332
  F        -1.5915735281       -0.0757843235        0.4822164269
  F        -2.4308221744       -1.8532387562        2.0801978811
      24
 i =       10, time =       10.000, E =      -746.3729328433
  N         1.7415933719        0.4246749397       -0.5626473425
  C         0.6958290562       -0.5012686019       -0.9654275246
  N         1.3750147141       -1.5009292943       -1.6685911559
  C         2.8211804562       -1.2523294729       -1.7955176220
  C         3.0683824077       -0.0091288673       -1.0707984084
  C         1.6491208457        1.6049887930        0.3329301681
  C         2.0594348502        1.2063582123        1.8240773673
  C         0.5421366573       -2.5943537682       -2.2890671809
  H         4.0750047898        0.5133779741       -0.8558516487
  H        -0.4017930072       -0.5440564167       -0.6848386941
  H         3.5370159519       -1.9177039307       -2.3695482857
  H         1.0591925933       -3.5864526569       -2.0480497296
  H         0.4327873886       -2.4556799996       -3.4744758681
  H        -0.4836654406       -2.5220569659       -1.7772511916
  H         2.4091068044        2.3874670909       -0.1173005253
  H         0.5787124551        1.9358080942        0.2911258235
  H         1.9267286067        2.1183845934        2.5052642411
  H         1.3637305686        0.3762966501        2.2123142827
  H         3.1102258203        0.8903708579        1.9771334279
  B        -1.4271553647       -1.5649089092        1.0031838166
  F        -1.6551565715       -2.3779513484       -0.1895933339
  F        -0.0192388142       -1.6633943928        1.3964098757
  F        -1.5130231617       -0.0690123173        0.4864151003
  F        -2.3561366418       -1.8510104355        2.0840527163
      24
 i =       11, time =       11.000, E =      -746.3655792393
  N         1.8302798299        0.4280959038       -0.5664091867
  C         0.7712774396       -0.5021389052       -0.9683568205
  N         1.4539704301       -1.5100291855       -1.6697517974
  C         2.9169896225       -1.2556025521       -1.7994137250
  C         3.1649363991        0.0003689748       -1.0775980715
  C         1.7309376206        1.6174835158        0.3336811751
  C         2.1414015546        1.2004582347        1.8395927420
  C         0.6230204897       -2.6023303243       -2.2993525908
  H         4.1501678023        0.5031021535       -0.8763213811
  H        -0.3172670669       -0.5395980340       -0.6971687027
  H         3.6204670479       -1.9235202805       -2.3594237078
  H         1.1171107717       -3.5611561044       -2.0385658023
  H         0.5111324092       -2.4666966959       -3.4678988097
  H        -0.3955942136       -2.5500915558       -1.8015597160
  H         2.4789102799        2.3840702206       -0.1147549666
  H         0.6795618806        1.9128677310        0.2816632026
  H         2.0229113216        2.1004642371        2.5017965168
  H         1.4503953781        0.3903260550        2.1992522167
  H         3.1681099596        0.9053945251        1.9724804115
  B        -1.3471487733       -1.5615892482        1.0034556842
  F        -1.5740889348       -2.3756541947       -0.1953987780
  F         0.0701789791       -1.6673814565        1.4033217278
  F        -1.4347325938       -0.0624039104        0.4911866397
  F        -2.2813050150       -1.8484662835        2.0874726886
      24
 i =       12, time =       12.000, E =      -746.3585348909
  N         1.9192341679        0.4304110924       -0.5711415890
  C         0.8503908279       -0.5024971713       -0.9715062548
  N         1.5333508832       -1.5185236954       -1.6712044321
  C         3.0116150456       -1.2574375174       -1.8021689509
  C         3.2594777868        0.0079998147       -1.0850509196
  C         1.8140423158        1.6297007258        0.3350411836
  C         2.2218798429        1.1953410978        1.8544918145
  C         0.7038565938       -2.6100207044       -2.3105434035
  H         4.2259576636        0.4967853047       -0.8949896669
  H        -0.2377964606       -0.5291584607       -0.7085749880
  H         3.7050891501       -1.9328668824       -2.3515544279
  H         1.1786253412       -3.5472317726       -2.0285938878
  H         0.5918138310       -2.4781719261       -3.4550057694
  H        -0.3105959753       -2.5796372850       -1.8252541194
  H         2.5446237744        2.3826090099       -0.1103049334
  H         0.7656955562        1.8987260873        0.2731334396
  H         2.1160334328        2.0895392729        2.5032826024
  H         1.5324943625        0.3986828175        2.1885451322
  H         3.2483065611        0.9124114143        1.9665390823
  B        -1.2674067813       -1.5576015726        1.0042705943
  F        -1.4929928571       -2.3735847311       -0.2012369331
  F         0.1594339730       -1.6717831202        1.4103361921
  F        -1.3567017361       -0.0559467447        0.4965227769
  F        -2.2062229212       -1.8456265249        2.0903768074
      24
 i =       13, time =       13.000, E =      -746.3578494782
  N         2.0084271978        0.4316907989       -0.5767847855
  C         0.9334754559       -0.5023946173       -0.9749460061
  N         1.6132670289       -1.5262022527       -1.6728844021
  C         3.1047393276       -1.2576846441       -1.8036421539
  C         3.3512907793        0.0132654693       -1.0933101183
  C         1.8984422615        1.6410167371        0.3371590215
  C         2.3010059257        1.1912403986        1.8681955781
  C         0.7846120145       -2.6170395218       -2.3223999419
  H         4.3089587900        0.4981092276       -0.9104905377
  H        -0.1641229206       -0.5129998048       -0.7186997182
  H         3.7922970366       -1.9468782361       -2.3469864458
  H         1.2472214609       -3.5510831330       -2.0171254929
  H         0.6749944656       -2.4896197017       -3.4408920429
  H        -0.2311639546       -2.6090425801       -1.8467928696
  H         2.6093896747        2.3865239873       -0.1055059707
  H         0.8340103033        1.8946221448        0.2657079780
  H         2.2053816237        2.0886752896        2.5124120798
  H         1.6071114016        0.3974458906        2.1822143948
  H         3.3527148526        0.9102595074        1.9596308865
  B        -1.1878572816       -1.5530230581        1.0056357386
  F        -1.4118675751       -2.3717031084       -0.2069428476
  F         0.2484386612       -1.6765268321        1.4175258575
  F        -1.2789277603       -0.0496294732        0.5023907225
  F        -2.1307694846       -1.8425066254        2.0926959930
      24
 i =       14, time =       14.000, E =      -746.3622811675
  N         2.0978055226        0.4320654575       -0.5832422193
  C         1.0204594264       -0.5018729395       -0.9786856611
  N         1.6937942147       -1.5329054671       -1.6747394956
  C         3.1962122087       -1.2564228866       -1.8038753946
  C         3.4400097409        0.0159212691       -1.1024002977
  C         1.9835464417        1.6509866760        0.3401367121
  C         2.3794742256        1.1881714520        1.8804609789
  C         0.8653984282       -2.6234522091       -2.3343854250
  H         4.4022958048        0.5087587399       -0.9221174075
  H        -0.0943161664       -0.4913245736       -0.7278454875
  H         3.8819548206       -1.9650569017       -2.3454053864
  H         1.3236211707       -3.5733922667       -2.0045039641
  H         0.7606593711       -2.5003851987       -3.4319851745
  H        -0.1582368973       -2.6368341005       -1.8651002825
  H         2.6765018899        2.3989054266       -0.1019828491
  H         0.8884079310        1.8995148929        0.2597500992
  H         2.2909752207        2.0977567133        2.5296836452
  H         1.6737805009        0.3854400601        2.1809397985
  H         3.4734499837        0.9006243691        1.9515226260
  B        -1.1084263945       -1.5479477962        1.0075378677
  F        -1.3307030574       -2.3699620752       -0.2123754098
  F         0.3371953113       -1.6814721596        1.4249332273
  F        -1.2014474121       -0.0434992898        0.5086907491
  F        -2.0548363797       -1.8391316777        2.0943822824
      24
 i =       15, time =       15.000, E =      -746.3655387484
  N         2.1873125922        0.4317095550       -0.5903869379
  C         1.1109883152       -0.5009501821       -0.9826842251
  N         1.7749718229       -1.5385381659       -1.6767333322
  C         3.2860372644       -1.2539459025       -1.8030709027
  C         3.5258015592        0.0160697326       -1.1122061917
  C         2.0684742199        1.6593941003        0.3439774819
  C         2.4580579495        1.1860219216        1.8913446726
  C         0.9463949442       -2.6297695119       -2.3457528071
  H         4.5037971740        0.5274297852       -0.9301899879
  H        -0.0244787333       -0.4644910608       -0.7366418628
  H         3.9724702918       -1.9853507133       -2.3453570580
  H         1.4057742228       -3.6087622054       -1.9928808440
  H         0.8488626388       -2.5098497287       -3.4342995988
  H        -0.0907045268       -2.6620772815       -1.8801761938
  H         2.7481308603        2.4212235356       -0.1006901476
  H         0.9373690808        1.9109918218        0.2558398081
  H         2.3733864118        2.1133708867        2.5532121332
  H         1.7349331461        0.3648997375        2.1840321849
  H         3.5985882025        0.8865540374        1.9421672964
  B        -1.0290429910       -1.5424814273        1.0099518053
  F        -1.2494489006       -2.3683169323       -0.2174290014
  F         0.4257297664       -1.6864762504        1.4325584671
  F        -1.1242376091       -0.0376552710        0.5153004818
  F        -1.9783662503       -1.8355457689        2.0953982759
      24
 i =       16, time =       16.000, E =      -746.3646007928
  N         2.2768792911        0.4308305111       -0.5980732945
  C         1.2045331333       -0.4996159636       -0.9868630777
  N         1.8568232429       -1.5430710328       -1.6788458501
  C         3.3743004011       -1.2507063519       -1.8015309000
  C         3.6092557124        0.0141057829       -1.1225185176
  C         2.1525300730        1.6662682519        0.3485697234
  C         2.5372485997        1.1846290231        1.9010752087
  C         1.0277236651       -2.6366442094       -2.3558649463
  H         4.6074968284        0.5505682869       -0.9359640525
  H         0.0498599333       -0.4333836167       -0.7457571271
  H         4.0615681328       -2.0047295627       -2.3448247432
  H         1.4905129708       -3.6491062982       -1.9851637328
  H         0.9397876136       -2.5177711341       -3.4507739996
  H        -0.0258806037       -2.6837107477       -1.8929418892
  H         2.8242523158        2.4525997920       -0.1012770417
  H         0.9895794103        1.9264100508        0.2545678924
  H         2.4534196977        2.1303789344        2.5796175826
  H         1.7948989731        0.3403632324        2.1900316693
  H         3.7171400334        0.8708471765        1.9319831365
  B        -0.9496236426       -1.5367325651        1.0128325955
  F        -1.1681361557       -2.3667204321       -0.2219962563
  F         0.5139130432       -1.6914275153        1.4403207250
  F        -1.0473115665       -0.0321927690        0.5221052537
  F        -1.9012916480       -1.8318080369        2.0957155469
      24
 i =       17, time =       17.000, E =      -746.3610534186
  N         2.3664237971        0.4296493221       -0.6061522988
  C         1.3004955118       -0.4978279501       -0.9911445802
  N         1.9393678550       -1.5465315496       -1.6810719939
  C         3.4611322191       -1.2472247030       -1.7995941775
  C         3.6911091145        0.0105701324       -1.1330876395
  C         2.2353638459        1.6718420088        0.3537116924
  C         2.6172042516        1.1838248055        1.9099002248
  C         1.1094166415       -2.6445936925       -2.3644782028
  H         4.7064959112        0.5740955667       -0.9409577086
  H         0.1325583816       -0.3991634003       -0.7555959731
  H         4.1472781039       -2.0201979579       -2.3419053089
  H         1.5749015155       -3.6868977665       -1.9838860791
  H         1.0336535521       -2.5244616652       -3.4795660749
  H         0.0396167079       -2.7008857060       -1.9047164907
  H         2.9029241470        2.4897232573       -0.1021581050
  H         1.0516070595        1.9435243147        0.2562802467
  H         2.5319482142        2.1437608426        2.6055475197
  H         1.8584660754        0.3170908123        2.1972496394
  H         3.8218333709        0.8555846585        1.9217460299
  B        -0.8700877496       -1.5307957988        1.0161114859
  F        -1.0867404444       -2.3651215332       -0.2260129855
  F         0.6016516523       -1.6962371852        1.4480747222
  F        -0.9706856285       -0.0272092685        0.5290174494
  F        -1.8235707611       -1.8279814985        2.0953164815
      24
 i =       18, time =       18.000, E =      -746.3580527301
  N         2.4558915434        0.4283850873       -0.6144813479
  C         1.3983150232       -0.4955266645       -0.9954628862
  N         2.0226161003       -1.5489926842       -1.6834235676
  C         3.5466353250       -1.2439978264       -1.7975725937
  C         3.7720287252        0.0060306157       -1.1436685955
  C         2.3169107412        1.6764443003        0.3591636194
  C         2.6979194247        1.1834627464        1.9180064129
  C         1.1914240305       -2.6538914067       -2.3717711662
  H         4.7952557037        0.5941822410       -0.9464746625
  H         0.2261564706       -0.3630584635       -0.7663515943
  H         4.2284313565       -2.0296110572       -2.3353615345
  H         1.6571189753       -3.7166561025       -1.9905710764
  H         1.1307175666       -2.5306055967       -3.5148989761
  H         0.1088470006       -2.7130978334       -1.9167187058
  H         2.9813756865        2.5276410302       -0.1012190767
  H         1.1273138585        1.9605335181        0.2610771650
  H         2.6097406311        2.1496556866        2.6282060036
  H         1.9293128000        0.2993131455        2.2042300898
  H         3.9085649152        0.8423007192        1.9122489142
  B        -0.7903688171       -1.5247434852        1.0196999525
  F        -1.0052313717       -2.3634781596       -0.2294520012
  F         0.6888675708       -1.7008355366        1.4556641169
  F        -0.8943868957       -0.0228280548        0.5360141393
  F        -1.7451938454       -1.8241316924        2.0941933145
      24
 i =       19, time =       19.000, E =      -746.3583949403
  N         2.5452456854        0.4272509016       -0.6229338027
  C         1.4975153399       -0.4926556497       -0.9997547202
  N         2.1065686405       -1.5505596357       -1.6859203154
  C         3.6308376337       -1.2414554535       -1.7957208464
  C         3.8525093581        0.0010128033       -1.1540337646
  C         2.3973146438        1.6803922308        0.3647158156
  C         2.7793020081        1.1834223367        1.9254881558
  C         1.2736876367       -2.6645696628       -2.3781637206
  H         4.8708305099        0.6081283606       -0.9534939089
  H         0.3317277733       -0.3268489411       -0.7778700465
  H         4.3048872514       -2.0320570068       -2.3248321963
  H         1.7363573294       -3.7352347081       -2.0057235509
  H         1.2309848817       -2.5370062804       -3.5494500121
  H         0.1838990611       -2.7201103769       -1.9297948398
  H         3.0572579887        2.5618718549       -0.0965571900
  H         1.2178931642        1.9759898325        0.2688279085
  H         2.6873203128        2.1458459426        2.6456605107
  H         2.0094745424        0.2896141682        2.2100061470
  H         3.9761805043        0.8318959689        1.9041939008
  B        -0.7104025958       -1.5186281599        1.0234915089
  F        -0.9236763292       -2.3617497365       -0.2322865152
  F         0.7753405307       -1.7051756947        1.4629477689
  F        -0.8184331069       -0.0191279203        0.5431346099
  F        -1.6661638619       -1.8203124092        2.0923501845
      24
 i =       20, time =       20.000, E =      -746.3633498273
  N         2.6344609299        0.4264463654       -0.6313937311
  C         1.5977066691       -0.4891670315       -1.0039859698
  N         2.1912360831       -1.5513574820       -1.6885871162
  C         3.7137089026       -1.2399222708       -1.7942240389
  C         3.9328447920       -0.0040438408       -1.1639718537
  C         2.4768470803        1.6839172880        0.3702317442
  C         2.8611664703        1.1836032390        1.9323264271
  C         1.3562181953       -2.6764668609       -2.3841200126
  H         4.9327841642        0.6147000866       -0.9625422521
  H         0.4485234776       -0.2917761271       -0.7898120199
  H         4.3776164746       -2.0280084863       -2.3108825590
  H         1.8126203240       -3.7415890939       -2.0287892922
  H         1.3341494941       -2.5442589358       -3.5770127613
  H         0.2655983585       -2.7218719503       -1.9442201264
  H         3.1291656876        2.5885296918       -0.0870128146
  H         1.3219751121        1.9889402112        0.2792011032
  H         2.7650337298        2.1319369275        2.6572630384
  H         2.0994089082        0.2890501985        2.2140907727
  H         4.0261834014        0.8246602123        1.8981802379
  B        -0.6301298571       -1.5124811079        1.0273632061
  F        -0.8420548234       -2.3598911399       -0.2345083256
  F         0.8609529594       -1.7092211883        1.4698245854
  F        -0.7428036077       -0.0161385304        0.5504611926
  F        -1.5864735395       -1.8165627546        2.0898009770
      24
 i =       21, time =       21.000, E =      -746.3695719609
  N         2.7235482797        0.4261596007       -0.6397516566
  C         1.6985894180       -0.4850517391       -1.0081439999
  N         2.2766261026       -1.5515259851       -1.6914528486
  C         3.7951424069       -1.2395789074       -1.7931750856
  C         4.0131452850       -0.0088181139       -1.1732957024
  C         2.5558834138        1.6871137186        0.3756548747
  C         2.9432640865        1.1839463012        1.9383939257
  C         1.4390712565       -2.6892594740       -2.3900537855
  H         4.9832547372        0.6141355391       -0.9736755010
  H         0.5739442824       -0.2592256620       -0.8016919264
  H         4.4486363864       -2.0193427088       -2.2950179278
  H         1.8868412683       -3.7369338552       -2.0582661793
  H         1.4397155351       -2.5526880206       -3.5933369983
  H         0.3534010053       -2.7185128353       -1.9597899331
  H         3.1968526849        2.6055464093       -0.0722052458
  H         1.4355582178        1.9990843020        0.2916471910
  H         2.8430338890        2.1092821705        2.6635550713
  H         2.1980786313        0.2971056161        2.2164550727
  H         4.0629658665        0.8200766139        1.8946547687
  B        -0.5495044521       -1.5063163910        1.0311835315
  F        -0.7603573492       -2.3578682350       -0.2361271048
  F         0.9456571395       -1.7129600415        1.4762430528
  F        -0.6675168966       -0.0138753952        0.5581178175
  F        -1.5061316577       -1.8129039287        2.0865855071
      24
 i =       22, time =       22.000, E =      -746.3715097856
  N         2.8125360807        0.4265689579       -0.6478979677
  C         1.7999583057       -0.4803589766       -1.0122310443
  N         2.3627347312       -1.5512083413       -1.6945436621
  C         3.8749644838       -1.2404606247       -1.7925820817
  C         4.0933214991       -0.0131474342       -1.1818769026
  C         2.6349413288        1.6899216983        0.3810043833
  C         3.0252157545        1.1844703313        1.9434628694
  C         1.5223071850       -2.7024651466       -2.3962970028
  H         5.0268618980        0.6082527443       -0.9864822085
  H         0.7037234559       -0.2299778646       -0.8129406069
  H         4.5208368563       -2.0091328577       -2.2795229040
  H         1.9608451431       -3.7248581277       -2.0919440351
  H         1.5466985399       -2.5622627357       -3.5964973786
  H         0.4454908326       -2.7103753312       -1.9760021932
  H         3.2611613919        2.6121836214       -0.0525085951
  H         1.5521020442        2.0068907455        0.3053209969
  H         2.9213376416        2.0808543681        2.6662223774
  H         2.3027671290        0.3116288184        2.2175439711
  H         4.0940610663        0.8165894256        1.8937508811
  B        -0.4684888723       -1.5001465804        1.0348244640
  F        -0.6786582428       -2.3556494030       -0.2371453200
  F         1.0293263459       -1.7164104837        1.4822382353
  F        -0.5924626582       -0.0123390471        0.5662049683
  F        -1.4251802048       -1.8093282284        2.0827696253
      24
 i =       23, time =       23.000, E =      -746.3671740125
  N         2.9014609731        0.4278403581       -0.6557153739
  C         1.9017285529       -0.4752055755       -1.0162751051
  N         2.4495770567       -1.5505439496       -1.6978830447
  C         3.9530103813       -1.2425037168       -1.7924078859
  C         4.1730909175       -0.0170548384       -1.1896644242
  C         2.7146430529        1.6921206794        0.3863679900
  C         3.1064733330        1.1853037489        1.9472138672
  C         1.6059919990       -2.7154323805       -2.4030719305
  H         5.0705672574        0.6004720179       -1.0000182119
  H         0.8321489726       -0.2042463135       -0.8228267080
  H         4.5974174321       -2.0010114093       -2.2669002385
  H         2.0372485095       -3.7113230303       -2.1266111001
  H         1.6540920633       -2.5724972713       -3.5870496580
  H         0.5392104199       -2.6980334884       -1.9920828374
  H         3.3239142808        2.6093146753       -0.0289303399
  H         1.6628071066        2.0135622608        0.3191750006
  H         2.9997963508        2.0511381678        2.6681023708
  H         2.4092524778        0.3288828796        2.2182972563
  H         4.1303835022        0.8114264950        1.8952407539
  B        -0.3870438443       -1.4939919467        1.0381637740
  F        -0.5969340049       -2.3531899355       -0.2375646375
  F         1.1119690245       -1.7196174273        1.4879121364
  F        -0.5175159328       -0.0114977478        0.5747243859
  F        -1.3436395335       -1.8058206616        2.0784427793
      24
 i =       24, time =       24.000, E =      -746.3597703387
  N         2.9903806991        0.4301251162       -0.6630783328
  C         2.0038044224       -0.4697554743       -1.0203066567
  N         2.5371622854       -1.5496704246       -1.7014880514
  C         4.0292117683       -1.2456327075       -1.7926271758
  C         4.2520815133       -0.0207103332       -1.1966764256
  C         2.7955128071        1.6933669393        0.3918781187
  C         3.1865191094        1.1866645716        1.9492792457
  C         1.6901587064       -2.7274023801       -2.4104571419
  H         5.1228619334        0.5953942982       -1.0129255501
  H         0.9530559884       -0.1820462429       -0.8305606241
  H         4.6808010988       -1.9979060857       -2.2589924603
  H         2.1192784212       -3.7038056554       -2.1586691234
  H         1.7612733491       -2.5825273377       -3.5678993278
  H         0.6317256815       -2.6822055258       -2.0070452540
  H         3.3879012177        2.5995014401       -0.0032785365
  H         1.7591465809        2.0204782345        0.3322093592
  H         3.0781249610        2.0253603562        2.6726415816
  H         2.5125302594        0.3438043488        2.2199819756
  H         4.1838900032        0.8012624815        1.8985622546
  B        -0.3051376149       -1.4878812330        1.0410938860
  F        -0.5152066369       -2.3504502132       -0.2374004442
  F         1.1936590757       -1.7226250056        1.4933516583
  F        -0.4425564464       -0.0113136010        0.5835990180
  F        -1.2615383289       -1.8023620283        2.0737276132
      24
 i =       25, time =       25.000, E =      -746.3562077693
  N         3.0793535935        0.4335559710       -0.6698588159
  C         2.1058824799       -0.4641893467       -1.0243407054
  N         2.6254749522       -1.5487186817       -1.7053697119
  C         4.1036973103       -1.2498670640       -1.7932905131
  C         4.3300620921       -0.0242805807       -1.2029604009
  C         2.8776814541        1.6932931242        0.3976827570
  C         3.2651955939        1.1887171351        1.9493360196
  C         1.7747897752       -2.7377168750       -2.4182880452
  H         5.1905779140        0.5970152754       -1.0240752499
  H         1.0619392519       -0.1633138059       -0.8354789362
  H         4.7715587772       -2.0007197387       -2.2562802703
  H         2.2094150950       -3.7086632558       -2.1851154858
  H         1.8674938171       -2.5910873474       -3.5444078694
  H         0.7207040051       -2.6637017971       -2.0200134948
  H         3.4567017871        2.5866676409        0.0219474482
  H         1.8364482171        2.0281610306        0.3437578186
  H         3.1561500522        2.0079623800        2.6828507270
  H         2.6074972150        0.3511908776        2.2237922068
  H         4.2619574080        0.7840057915        1.9033122026
  B        -0.2227497692       -1.4818616995        1.0435289223
  F        -0.4335262002       -2.3473923213       -0.2366591684
  F         1.2743783195       -1.7254653637        1.4986341778
  F        -0.3674484781       -0.0117783212        0.5927171467
  F        -1.1789392146       -1.7989174317        2.0687636208
      24
 i =       26, time =       26.000, E =      -746.3587697075
  N         3.1684257209        0.4382411121       -0.6759361120
  C         2.2074096285       -0.4586474307       -1.0283603060
  N         2.7144919939       -1.5478050311       -1.7095319851
  C         4.1768107768       -1.2553593046       -1.7945487582
  C         4.4072036985       -0.0277296789       -1.2085309967
  C         2.9607549138        1.6916574737        0.4038999030
  C         3.3429076646        1.1913617178        1.9472498819
  C         1.8599180600       -2.7461010650       -2.4260900944
  H         5.2760453503        0.6061642352       -1.0333580013
  H         1.1574387420       -0.1483012605       -0.8375222903
  H         4.8680655427       -2.0079777848       -2.2577742600
  H         2.3079986604       -3.7278426593       -2.2039844712
  H         1.9723919429       -2.5968239901       -3.5237272132
  H         0.8050966169       -2.6436371572       -2.0305490244
  H         3.5337214302        2.5752025060        0.0445124340
  H         1.8965885894        2.0354684260        0.3536062743
  H         3.2339653784        2.0011416380        2.6999411873
  H         2.6910416065        0.3479024109        2.2303422590
  H         4.3628096838        0.7607881873        1.9094985373
  B        -0.1398576230       -1.4759995229        1.0454081202
  F        -0.3518948363       -2.3439588451       -0.2353379043
  F         1.3541387675       -1.7281831325        1.5038493857
  F        -0.2921049872       -0.0128643908        0.6019254844
  F        -1.0958873773       -1.7954535378        2.0636871001
      24
 i =       27, time =       27.000, E =      -746.3617026806
  N         3.2576427559        0.4442512380       -0.6812069241
  C         2.3075805534       -0.4532008610       -1.0323004083
  N         2.8041226732       -1.5470332063       -1.7139654939
  C         4.2491130705       -1.2623023074       -1.7966028354
  C         4.4841691027       -0.0307550910       -1.2133557037
  C         3.0439855735        1.6884352487        0.4105706672
  C         3.4203754094        1.1941935787        1.9432174649
  C         1.9456594358       -2.7527591050       -2.4332015251
  H         5.3758432173        0.6197357247       -1.0418244964
  H         1.2417867809       -0.1381178293       -0.8371949126
  H         4.9671622340       -2.0166964116       -2.2615987643
  H         2.4127455379       -3.7575749628       -2.2151624031
  H         2.0762136255       -2.5984945138       -3.5130839028
  H         0.8854305881       -2.6234567439       -2.0388484911
  H         3.6211797832        2.5686571174        0.0626489279
  H         1.9466560857        2.0400519925        0.3617909023
  H         3.3119755009        2.0039332378        2.7223038649
  H         2.7635316732        0.3346275637        2.2391300554
  H         4.4771298112        0.7357278239        1.9173874812
  B        -0.0564514783       -1.4703731822        1.0466957208
  F        -0.2703370654       -2.3400933849       -0.2334450735
  F         1.4329924037       -1.7308046924        1.5090245749
  F        -0.2163884645       -0.0145195051        0.6110878131
  F        -1.0124428344       -1.7919505874        2.0586206673
      24
 i =       28, time =       28.000, E =      -746.3603586513
  N         3.3470217318        0.4516056523       -0.6855944709
  C         2.4054620789       -0.4478784569       -1.0360775095
  N         2.8941984695       -1.5464842024       -1.7186490527
  C         4.3212703456       -1.2707957436       -1.7996138068
  C         4.5618839595       -0.0329522301       -1.2173994249
  C         3.1266596220        1.6838467829        0.4176275001
  C         3.4982068789        1.1966660547        1.9377632127
  C         2.0321328939       -2.7581640357       -2.4390745004
  H         5.4832587180        0.6325038618       -1.0509518220
  H         1.3195626815       -0.1342948599       -0.8353436953
  H         5.0653827535       -2.0237472401       -2.2657831366
  H         2.5197080272       -3.7906448543       -2.2196966026
  H         2.1792448579       -2.5954050840       -3.5170781553
  H         0.9634556836       -2.6045726173       -2.0456137641
  H         3.7191058473        2.5681184605        0.0755993220
  H         1.9952975422        2.0395463292        0.3684045651
  H         3.3907497917        2.0128673223        2.7459857338
  H         2.8283160211        0.3155438346        2.2486189267
  H         4.5937849333        0.7137042145        1.9270967541
  B         0.0274588873       -1.4650708481        1.0473815350
  F        -0.1888541962       -2.3357535776       -0.2309875386
  F         1.5109527659       -1.7333286669        1.5141161581
  F        -0.1402253652       -0.0167198546        0.6201982649
  F        -0.9286989987       -1.7883795683        2.0536595135
      24
 i =       29, time =       29.000, E =      -746.3557702515
  N         3.4365400310        0.4602600765       -0.6890622684
  C         2.5002164022       -0.4426974978       -1.0396147777
  N         2.9844946232       -1.5462094055       -1.7235479821
  C         4.3939445110       -1.2807647652       -1.8036492388
  C         4.6412158931       -0.0340296165       -1.2206904082
  C         3.2084041127        1.6783277537        0.4248830746
  C         3.5767154211        1.1982644738        1.9315796384
  C         2.1194579545       -2.7627518533       -2.4435430434
  H         5.5914413819        0.6395300720       -1.0619714196
  H         1.3957264200       -0.1380397202       -0.8328802413
  H         5.1598013762       -2.0268790279       -2.2688556157
  H         2.6246406174       -3.8197171926       -2.2190507597
  H         2.2811805198       -2.5879067868       -3.5352520938
  H         1.0415513385       -2.5882263639       -2.0517362697
  H         3.8249414222        2.5717225515        0.0840142229
  H         2.0500045853        2.0323417932        0.3734338314
  H         3.4708352779        2.0236026279        2.7662834126
  H         2.8900507762        0.2962070828        2.2568595717
  H         4.7040503210        0.6983486729        1.9383653675
  B         0.1118610970       -1.4601866237        1.0474796655
  F        -0.1074672812       -2.3308807923       -0.2279585377
  F         1.5880170257       -1.7357716464        1.5190887680
  F        -0.0635608922       -0.0194271094        0.6293516659
  F        -0.8447555100       -1.7847103915        2.0488557586
      24
 i =       30, time =       30.000, E =      -746.3515892324
  N         3.5261403791        0.4700911015       -0.6916215509
  C         2.5912601000       -0.4376813077       -1.0428581419
  N         3.0747109466       -1.5462349850       -1.7286090490
  C         4.4677481198       -1.2919320518       -1.8086632341
  C         4.7228052779       -0.0339128323       -1.2233261817
  C         3.2891772992        1.6724152733        0.4320718548
  C         3.6559733387        1.1986001930        1.9253383854
  C         2.2077566881       -2.7667580851       -2.4468517406
  H         5.6951277086        0.6373860334       -1.0755324230
  H         1.4741738883       -0.1498383096       -0.8304978446
  H         5.2484739152       -2.0251479105       -2.2701156747
  H         2.7244520585       -3.8390887256       -2.2146036671
  H         2.3812297911       -2.5773776136       -3.5624719639
  H         1.1220760278       -2.5755244590       -2.0580707422
  H         3.9346494607        2.5757799282        0.0895270476
  H         2.1156481300        2.0178841867        0.3768785638
  H         3.5525366732        2.0323626546        2.7790303520
  H         2.9529363980        0.2814803196        2.2621056608
  H         4.8021244493        0.6918522652        1.9506219873
  B         0.1967215442       -1.4558141412        1.0470271932
  F        -0.0261731232       -2.3254409862       -0.2243712163
  F         1.6642473032       -1.7381346434        1.5238771979
  F         0.0135986445       -0.0225376489        0.6386447495
  F        -0.7607246156       -1.7809426401        2.0442453199
      24
 i =       31, time =       31.000, E =      -746.3506261745
  N         3.6157042463        0.4808846757       -0.6933291422
  C         2.6783727458       -0.4328690471       -1.0457876571
  N         3.1645202806       -1.5465589729       -1.7337757409
  C         4.5431799414       -1.3038257236       -1.8144933013
  C         4.8069912655       -0.0327485728       -1.2254600902
  C         3.3691517182        1.6665984733        0.4389144359
  C         3.7359728436        1.1974316801        1.9195816014
  C         2.2970917051       -2.7702197566       -2.4494637260
  H         5.7915670727        0.6246160004       -1.0916645333
  H         1.5571459434       -0.1693420054       -0.8285637395
  H         5.3308606591       -2.0190130312       -2.2697204056
  H         2.8173528445       -3.8454771132       -2.2074887339
  H         2.4785821884       -2.5657022958       -3.5915371530
  H         1.2067703197       -2.5673595565       -2.0652643659
  H         4.0440099545        2.5764409988        0.0938634234
  H         2.1947241889        1.9964467046        0.3786801842
  H         3.6358412948        2.0366536889        2.7813162380
  H         3.0199003925        0.2747091866        2.2632044405
  H         4.8852617634        0.6951346185        1.9630755642
  B         0.2819823757       -1.4520411157        1.0460823550
  F         0.0550832360       -2.3194624738       -0.2202628595
  F         1.7397163194       -1.7403949237        1.5283603667
  F         0.0912517183       -0.0259227059        0.6481425767
  F        -0.6767255234       -1.7770792359        2.0398454395
      24
 i =       32, time =       32.000, E =      -746.3539816977
  N         3.7050773106        0.4923408440       -0.6942846798
  C         2.7616888636       -0.4283133230       -1.0484168453
  N         3.2536112801       -1.5471492685       -1.7389743668
  C         4.6205876535       -1.3158187425       -1.8208783314
  C         4.8937989131       -0.0308632121       -1.2272742774
  C         3.4486691665        1.6612167498        0.4451589114
  C         3.8166432359        1.1946504826        1.9146762515
  C         2.3874912547       -2.7730288700       -2.4518434268
  H         5.8802336052        0.6015585952       -1.1098534886
  H         1.6449583225       -0.1955945524       -0.8270544102
  H         5.4079174265       -2.0102448829       -2.2686600155
  H         2.9026750662       -3.8379327705       -2.1984986595
  H         2.5722969378       -2.5548351777       -3.6156710488
  H         1.2964634198       -2.5642769191       -2.0736641751
  H         4.1491868836        2.5708701632        0.0985026643
  H         2.2872509023        1.9689438768        0.3787753333
  H         3.7205128017        2.0354120029        2.7718758732
  H         3.0926021092        0.2775279805        2.2596943696
  H         4.9530521358        0.7079186824        1.9749120646
  B         0.3675819045       -1.4489469244        1.0447185443
  F         0.1362953377       -2.3129950644       -0.2156674733
  F         1.8144672198       -1.7425461828        1.5324698272
  F         0.1694113930       -0.0294714133        0.6578008449
  F        -0.5928662149       -1.7731182768        2.0356442012
      24
 i =       33, time =       33.000, E =      -746.3595766445
  N         3.7941060591        0.5040889490       -0.6946338788
  C         2.8416533448       -0.4240757978       -1.0507963860
  N         3.3416834519       -1.5479431694       -1.7441147341
  C         4.7001155395       -1.3271867744       -1.8274912817
  C         4.9829392560       -0.0287071665       -1.2289547579
  C         3.5281851551        1.6564265588        0.4505984254
  C         3.8978163121        1.1902786877        1.9107862314
  C         2.4789422386       -2.7749549830       -2.4543469385
  H         5.9629678979        0.5700994515       -1.1292782484
  H         1.7359836764       -0.2272238281       -0.8256132156
  H         5.4819644056       -2.0017023394       -2.2686628837
  H         2.9810180347       -3.8177023356       -2.1880568399
  H         2.6617010138       -2.5464138142       -3.6303768420
  H         1.3910097952       -2.5664227923       -2.0832654437
  H         4.2474680757        2.5578432870        0.1044347407
  H         2.3906567175        1.9373570531        0.3771162607
  H         3.8060591331        2.0289973048        2.7511458035
  H         3.1714678498        0.2897836352        2.2517868481
  H         5.0074183802        0.7288304081        1.9854787329
  B         0.4534363223       -1.4465995770        1.0430260242
  F         0.2174982921       -2.3061321010       -0.2106511936
  F         1.8886128455       -1.7445891955        1.5361852939
  F         0.2479946044       -0.0330264208        0.6674566448
  F        -0.5092255556       -1.7691087820        2.0316383482
      24
 i =       34, time =       34.000, E =      -746.3633337955
  N         3.8826330137        0.5156986663       -0.6945604680
  C         2.9189967259       -0.4202207985       -1.0530175640
  N         3.4284984266       -1.5488493214       -1.7491086017
  C         4.7817549774       -1.3371919431       -1.8339844328
  C         5.0738431849       -0.0268220640       -1.2306690018
  C         3.6082497940        1.6521977880        0.4550968513
  C         3.9792434739        1.1844816293        1.9078577487
  C         2.5713246171       -2.7756639472       -2.4572157124
  H         6.0439918563        0.5339734837       -1.1490586190
  H         1.8269010229       -0.2621749703       -0.8235125482
  H         5.5562369386       -1.9968224449       -2.2718800850
  H         3.0542824955       -3.7883220542       -2.1760786294
  H         2.7466792979       -2.5415341086       -3.6333349152
  H         1.4892108998       -2.5734945290       -2.0936901139
  H         4.3374712801        2.5377130565        0.1120941704
  H         2.4998779835        1.9042419152        0.3735001238
  H         3.8916966236        2.0192235067        2.7212020793
  H         3.2555816003        0.3096436976        2.2403359290
  H         5.0532768682        0.7552991207        1.9943486172
  B         0.5394367129       -1.4450487117        1.0411110196
  F         0.2987342199       -2.2990346587       -0.2053294550
  F         1.9622972569       -1.7465101573        1.5394654195
  F         0.3270543889       -0.0364137308        0.6769020331
  F        -0.4258546322       -1.7651185917        2.0278309562
      24
 i =       35, time =       35.000, E =      -746.3620529274
  N         3.9705303308        0.5267055307       -0.6942700446
  C         2.9946011363       -0.4168115876       -1.0552032067
  N         3.5139050384       -1.5497490591       -1.7538705928
  C         4.8653888486       -1.3452098834       -1.8400456029
  C         5.1657317299       -0.0257840651       -1.2325540725
  C         3.6895142219        1.6483251416        0.4586011492
  C         4.0605230006        1.1775789550        1.9056211741
  C         2.6644643906       -2.7747133642       -2.4605783134
  H         6.1293930210        0.4976845097       -1.1681973936
  H         1.9134498593       -0.2985496481       -0.8196894993
  H         5.6338040624       -1.9986135879       -2.2802271619
  H         3.1255580022       -3.7559128930       -2.1619301596
  H         2.8276074672       -2.5407435177       -3.6244911849
  H         1.5891151824       -2.5847299769       -2.1042652496
  H         4.4190915531        2.5124446288        0.1214033384
  H         2.6072625375        1.8723423566        0.3677316073
  H         3.9764801528        2.0093332178        2.6855745257
  H         3.3426300421        0.3337130754        2.2268776832
  H         5.0987619721        0.7832094391        2.0014922900
  B         0.6254727897       -1.4443248737        1.0390856557
  F         0.3799921269       -2.2918360442       -0.1998172165
  F         2.0356764160       -1.7482892292        1.5422804119
  F         0.4066286700       -0.0395202576        0.6859525739
  F        -0.3427993200       -1.7612128481        2.0242088798
      24
 i =       36, time =       36.000, E =      -746.3569669637
  N         4.0577203047        0.5366626016       -0.6939751743
  C         3.0693092351       -0.4138963945       -1.0574779286
  N         3.5978191357       -1.5505036439       -1.7583235839
  C         4.9508766414       -1.3508465975       -1.8454692647
  C         5.2577868904       -0.0260889180       -1.2347111628
  C         3.7725634539        1.6444873624        0.4611235637
  C         4.1411133872        1.1700218252        1.9036191195
  C         2.7581507929       -2.7716175964       -2.4644349602
  H         6.2253684447        0.4657590949       -1.1856180670
  H         1.9919304940       -0.3346542762       -0.8132196587
  H         5.7161906863       -2.0084557386       -2.2945999578
  H         3.1986515777       -3.7277243147       -2.1444016644
  H         2.9053477477       -2.5440764644       -3.6061121907
  H         1.6884436353       -2.5991401202       -2.1142173165
  H         4.4935979360        2.4854717522        0.1316608128
  H         2.7045277637        1.8446429673        0.3595362414
  H         4.0593696622        2.0036606590        2.6490077146
  H         3.4290116331        0.3570578483        2.2136066968
  H         5.1546804028        0.8075440937        2.0073585819
  B         0.7114186098       -1.4444396389        1.0370722901
  F         0.4612875750       -2.2846143175       -0.1942452181
  F         2.1088974964       -1.7499462655        1.5446423838
  F         0.4866864359       -0.0422169822        0.6945393154
  F        -0.2600895112       -1.7574997011        2.0207818913
      24
 i =       37, time =       37.000, E =      -746.3544205940
  N         4.1441597552        0.5451818930       -0.6938786881
  C         3.1437551466       -0.4114941529       -1.0599331791
  N         3.6802562417       -1.5509613110       -1.7624060883
  C         5.0381697357       -1.3539959000       -1.8502013822
  C         5.3494486694       -0.0280172435       -1.2371774620
  C         3.8576106076        1.6403099575        0.4627180731
  C         4.2206030475        1.1622949513        1.9013426490
  C         2.8521490289       -2.7660481730       -2.4685917871
  H         6.3350370060        0.4408042674       -1.2005767386
  H         2.0608998516       -0.3690625695       -0.8035259400
  H         5.8025605173       -2.0254428695       -2.3143405748
  H         3.2769585745       -3.7103251603       -2.1222532635
  H         2.9811967248       -2.5510114130       -3.5828147272
  H         1.7847558830       -2.6156584345       -2.1227947714
  H         4.5636767094        2.4613307868        0.1415470610
  H         2.7862695798        1.8228170649        0.3488325392
  H         4.1392890634        2.0066012576        2.6158939956
  H         3.5105416468        0.3739464445        2.2031683579
  H         5.2310283489        0.8240961003        2.0126530842
  B         0.7971283231       -1.4453818711        1.0352041278
  F         0.5426024776       -2.2774462670       -0.1887971277
  F         2.1820858240       -1.7514886106        1.5465663469
  F         0.5672828954       -0.0443526230        0.7027349175
  F        -0.1777320149       -1.7540914868        2.0175743044
      24
 i =       38, time =       38.000, E =      -746.3567423610
  N         4.2298488816        0.5519498347       -0.6941660509
  C         3.2182515981       -0.4096095890       -1.0626003156
  N         3.7613316017       -1.5509615443       -1.7660762225
  C         5.1272586336       -1.3548115247       -1.8543234754
  C         5.4406080964       -0.0315635480       -1.2399426335
  C         3.9442862439        1.6354430487        0.4634326135
  C         4.2990492715        1.1547344500        1.8984714914
  C         2.9463286559       -2.7580534571       -2.4725528730
  H         6.4563204632        0.4225835538       -1.2128423744
  H         2.1222104436       -0.4009012421       -0.7907951366
  H         5.8901533813       -2.0468400586       -2.3374977935
  H         3.3620100393       -3.7063504861       -2.0951787292
  H         3.0567073734       -2.5605190475       -3.5615261541
  H         1.8762953265       -2.6333026117       -2.1294337776
  H         4.6330314330        2.4454791076        0.1493859065
  H         2.8528718486        1.8072958481        0.3361689961
  H         4.2156794476        2.0206621194        2.5892870413
  H         3.5838338405        0.3797551276        2.1978585262
  H         5.3311329610        0.8312039909        2.0178426233
  B         0.8824666509       -1.4471182405        1.0336153088
  F         0.6239350963       -2.2703501053       -0.1836365166
  F         2.2553409930       -1.7529087942        1.5480396128
  F         0.6484516568       -0.0458435338        0.7106191284
  F        -0.0957443138       -1.7510623444        2.0145964384
      24
 i =       39, time =       39.000, E =      -746.3595736404
  N         4.3148184427        0.5567258760       -0.6949973221
  C         3.2928444881       -0.4082549145       -1.0654514561
  N         3.8412227766       -1.5503410609       -1.7693100696
  C         5.2180661943       -1.3536067899       -1.8579929528
  C         5.5315496543       -0.0365076203       -1.2429721543
  C         4.0317700995        1.6296486801        0.4632474591
  C         4.3770125426        1.1474437517        1.8950537011
  C         3.0406353007       -2.7481258410       -2.4755467631
  H         6.5828299765        0.4090320899       -1.2224172372
  H         2.1800956172       -0.4289952168       -0.7758468595
  H         5.9756069611       -2.0690648638       -2.3616758940
  H         3.4530863522       -3.7132002300       -2.0648701435
  H         3.1334535305       -2.5713042071       -3.5502423380
  H         1.9626071507       -2.6511580242       -2.1338964257
  H         4.7050656632        2.4425669707        0.1536986568
  H         2.9102043707        1.7974808832        0.3226188884
  H         4.2884664191        2.0450634485        2.5694901113
  H         3.6480808879        0.3728721743        2.1987220525
  H         5.4491078402        0.8303900421        2.0227160676
  B         0.9672964088       -1.4495924957        1.0324372673
  F         0.7053023361       -2.2632546641       -0.1788720083
  F         2.3286974957       -1.7542147231        1.5490716932
  F         0.7302137859       -0.0466343507        0.7182718764
  F        -0.0141562024       -1.7484935002        2.0118795450
      24
 i =       40, time =       40.000, E =      -746.3600231433
  N         4.3990948555        0.5593373495       -0.6964977464
  C         3.3674559222       -0.4074563468       -1.0684244498
  N         3.9201729247       -1.5489427571       -1.7721012146
  C         5.3104278050       -1.3507507797       -1.8613807072
  C         5.6227074078       -0.0425489210       -1.2461965451
  C         4.1192104021        1.6228982553        0.4620513858
  C         4.4551604935        1.1403600768        1.8914715977
  C         3.1349990792       -2.7370275693       -2.4768148567
  H         6.7068141074        0.3976492776       -1.2293019192
  H         2.2395703977       -0.4523887341       -0.7600421630
  H         6.0560840837       -2.0885268453       -2.3844920689
  H         3.5478611396       -3.7247566564       -2.0348153508
  H         3.2127484508       -2.5824065058       -3.5547573662
  H         2.0447349490       -2.6683726137       -2.1364008085
  H         4.7814242192        2.4545273607        0.1539218664
  H         2.9663245982        1.7922811048        0.3096067389
  H         4.3581939782        2.0757908547        2.5544753750
  H         3.7059286986        0.3554615205        2.2052011389
  H         5.5736758693        0.8247818140        2.0265432736
  B         1.0514697087       -1.4527229268        1.0317999884
  F         0.7866431866       -2.2561131520       -0.1746171261
  F         2.4021702441       -1.7554225628        1.5497045394
  F         0.8126080714       -0.0466536406        0.7257830679
  F         0.0670327559       -1.7464558775        2.0094688186
      24
 i =       41, time =       41.000, E =      -746.3580428586
  N         4.4827163490        0.5596784348       -0.6987610659
  C         3.4420437045       -0.4072391827       -1.0714507261
  N         3.9984776303       -1.5466191677       -1.7744565531
  C         5.4040565893       -1.3466065669       -1.8646331477
  C         5.7144375154       -0.0493961963       -1.2495360606
  C         4.2060559135        1.6154368292        0.4596579537
  C         4.5339315414        1.1333650513        1.8882520065
  C         3.2293353370       -2.7255020443       -2.4759961398
  H         6.8217026394        0.3864970497       -1.2334434770
  H         2.3049600459       -0.4703289495       -0.7447938267
  H         6.1300660979       -2.1024420259       -2.4039411455
  H         3.6437878408       -3.7344695962       -2.0083105372
  H         3.2952192050       -2.5936996156       -3.5753624646
  H         2.1249709527       -2.6842048577       -2.1375203007
  H         4.8610687143        2.4794265395        0.1507699684
  H         3.0284711902        1.7904902810        0.2986116739
  H         4.4257312252        2.1071130162        2.5413559519
  H         3.7625189280        0.3323523780        2.2154575515
  H         5.6940622684        0.8174422292        2.0286789592
  B         1.1348608090       -1.4563997045        1.0318155100
  F         0.8679937921       -2.2488858686       -0.1709555597
  F         2.4757658871       -1.7565268711        1.5499658093
  F         0.8956480031       -0.0458857099        0.7331306516
  F         0.1478147048       -1.7449812579        2.0073965219
      24
 i =       42, time =       42.000, E =      -746.3545999734
  N         4.5657388966        0.5577065978       -0.7018488879
  C         3.5166686695       -0.4076201085       -1.0744789585
  N         4.0764415572       -1.5432388127       -1.7763864769
  C         5.4985375952       -1.3414853824       -1.8678456359
  C         5.8069271395       -0.0567915967       -1.2529077588
  C         4.2921211447        1.6077097994        0.4558525442
  C         4.6134819647        1.1263706180        1.8858655875
  C         3.3235072960       -2.7141182296       -2.4732824901
  H         6.9235160969        0.3745415745       -1.2347634899
  H         2.3788775061       -0.4819572637       -0.7312625267
  H         6.1974803764       -2.1093789133       -2.4190229625
  H         3.7390510866       -3.7373518284       -1.9882206178
  H         3.3808568547       -2.6057227285       -3.6063076848
  H         2.2060172245       -2.6980247075       -2.1379848196
  H         4.9410022395        2.5119735781        0.1459301411
  H         3.1013694331        1.7909979359        0.2907100021
  H         4.4920236651        2.1333414968        2.5276853429
  H         3.8230205894        0.3089247302        2.2272214663
  H         5.8024647798        0.8104516936        2.0287344541
  B         1.2173523169       -1.4604833519        1.0325650991
  F         0.9493954796       -2.2415347216       -0.1679016309
  F         2.5495223285       -1.7575152489        1.5498748126
  F         0.9793650957       -0.0443604284        0.7402012708
  F         0.2281462703       -1.7440980103        2.0057047480
      24
 i =       43, time =       43.000, E =      -746.3525031128
  N         4.6482146791        0.5534355892       -0.7057889459
  C         3.5915095171       -0.4085961131       -1.0774789061
  N         4.1543656728       -1.5386940761       -1.7779088831
  C         5.5933739449       -1.3356235439       -1.8710565259
  C         5.9001702982       -0.0645242331       -1.2562004558
  C         4.3774446029        1.6001961402        0.4504731504
  C         4.6937794495        1.1193465099        1.8846041199
  C         3.4173472214       -2.7032741585       -2.4692209458
  H         7.0108488426        0.3616450345       -1.2332136961
  H         2.4620962697       -0.4867289886       -0.7200602930
  H         6.2595547143       -2.1092886009       -2.4297945784
  H         3.8328859629       -3.7305894868       -1.9763184845
  H         3.4695373961       -2.6190253967       -3.6389547014
  H         2.2902334006       -2.7092469279       -2.1385126902
  H         5.0180325940        2.5458354085        0.1412693554
  H         3.1872634138        1.7929059198        0.2864442972
  H         4.5579576269        2.1503339467        2.5119761226
  H         3.8913818157        0.2893949935        2.2384382979
  H         5.8944301038        0.8050464981        2.0267264709
  B         1.2988254834       -1.4648096310        1.0341018831
  F         1.0307762535       -2.2341472496       -0.1654863372
  F         2.6234981318       -1.7584092118        1.5494769304
  F         1.0637534257       -0.0420790953        0.7469012499
  F         0.3080116255       -1.7438447337        2.0044481480
      24
 i =       44, time =       44.000, E =      -746.3537135570
  N         4.7302048964        0.5469308216       -0.7105811885
  C         3.6668743351       -0.4101251358       -1.0804419264
  N         4.2325402256       -1.5329070685       -1.7790461731
  C         5.6879710386       -1.3291857563       -1.8742502623
  C         5.9939330077       -0.0724286659       -1.2592973600
  C         4.4621701210        1.5932758867        0.4434695612
  C         4.7747327083        1.1123117416        1.8845618975
  C         3.5106979222       -2.6932218989       -2.4644319115
  H         7.0848777141        0.3485170189       -1.2287747590
  H         2.5535918548       -0.4844721253       -0.7112467617
  H         6.3186380655       -2.1034675364       -2.4372228949
  H         3.9252296271       -3.7134263422       -1.9731514657
  H         3.5610415720       -2.6336315975       -3.6652855356
  H         2.3792370745       -2.7173115356       -2.1396475667
  H         5.0898307484        2.5752675299        0.1382078592
  H         3.2860734538        1.7955308088        0.2858391289
  H         4.6244148137        2.1554520853        2.4939231987
  H         3.9699885174        0.2764432003        2.2476013677
  H         5.9683164153        0.8017479035        2.0229447730
  B         1.3791962219       -1.4691946280        1.0364416599
  F         1.1121963455       -2.2268959193       -0.1637562700
  F         2.6977776101       -1.7592206558        1.5488369163
  F         1.1487774431       -0.0390720864        0.7531334946
  F         0.3873995224       -1.7442302892        2.0036667146
      24
 i =       45, time =       45.000, E =      -746.3574068041
  N         4.8117912353        0.5383029220       -0.7161968481
  C         3.7431834449       -0.4121313571       -1.0833899147
  N         4.3112183264       -1.5258412880       -1.7798328147
  C         5.7816698180       -1.3222740648       -1.8773512050
  C         6.0877459639       -0.0803758450       -1.2620846607
  C         4.5465338907        1.5871600283        0.4349097252
  C         4.8561928268        1.1053275174        1.8856421125
  C         3.6033866581       -2.6840787020       -2.4594658200
  H         7.1494799843        0.3368692733       -1.2214237304
  H         2.6507605118       -0.4753535505       -0.7043583413
  H         6.3777472883       -2.0943460857       -2.4430913564
  H         4.0167169072       -3.6870991995       -1.9781172351
  H         3.6551633461       -2.6490054888       -3.6795035428
  H         2.4735143071       -2.7217093275       -2.1416419179
  H         5.1555084676        2.5959577867        0.1374903139
  H         3.3954591651        1.7984935195        0.2884668231
  H         4.6920633831        2.1479594609        2.4740158725
  H         4.0595822240        0.2712748192        2.2538747764
  H         6.0251821308        0.8004572767        2.0179757886
  B         1.4584077565       -1.4734431918        1.0395594655
  F         1.1937080646       -2.2199691979       -0.1627268675
  F         2.7724923582       -1.7599513627        1.5479828517
  F         1.2344375970       -0.0354172190        0.7588181150
  F         0.4662498053       -1.7452510673        2.0033868060
      24
 i =       46, time =       46.000, E =      -746.3609627116
  N         4.8930584391        0.5277112608       -0.7225742023
  C         3.8209184991       -0.4145082433       -1.0863678755
  N         4.3906049430       -1.5175163838       -1.7803241885
  C         5.8738899198       -1.3149552170       -1.8802674611
  C         6.1809353216       -0.0882776820       -1.2644351311
  C         4.6308564836        1.5818697803        0.4249662391
  C         4.9379142715        1.0984935891        1.8875646456
  C         3.6952943477       -2.6758049594       -2.4547614754
  H         7.2109112128        0.3293406446       -1.2109868743
  H         2.7497004735       -0.4599118811       -0.6984361604
  H         6.4401196460       -2.0850712965       -2.4497301092
  H         4.1086190652       -3.6546879190       -1.9895615745
  H         3.7517777537       -2.6642131274       -3.6786257261
  H         2.5723205299       -2.7221127219       -2.1444357940
  H         5.2155320178        2.6056645656        0.1391895633
  H         3.5105293294        1.8017516414        0.2934613574
  H         4.7612503946        2.1290421378        2.4536077385
  H         4.1591398298        0.2735287703        2.2569999207
  H         6.0689354512        0.8004613028        2.0126567865
  B         1.5364221721       -1.4773621018        1.0433930620
  F         1.2752161614       -2.2135274626       -0.1624277732
  F         2.8477723598       -1.7606231509        1.5469427134
  F         1.3206563429       -0.0311763193        0.7639533027
  F         0.5445187139       -1.7469206686        2.0036481147
      24
 i =       47, time =       47.000, E =      -746.3623948897
  N         4.9740852904        0.5153801266       -0.7296157320
  C         3.9005316831       -0.4171169565       -1.0894183372
  N         4.4708708812       -1.5080156139       -1.7806037802
  C         5.9641962193       -1.3073344411       -1.8829555623
  C         6.2727649771       -0.0960683033       -1.2662396032
  C         4.7155315590        1.5772378724        0.4138841724
  C         5.0195589466        1.0919476370        1.8898793462
  C         3.7863589561       -2.6682101166       -2.4506479085
  H         7.2764979014        0.3289297386       -1.1971001014
  H         2.8459050723       -0.4389510354       -0.6923573282
  H         6.5085192864       -2.0785494630       -2.4592216583
  H         4.2027466934       -3.6210118422       -2.0047866529
  H         3.8506115594       -2.6780905150       -3.6622931338
  H         2.6737935693       -2.7184994142       -2.1476511443
  H         5.2716789272        2.6039089621        0.1427530583
  H         3.6244964130        1.8055536012        0.2995430076
  H         4.8319272214        2.1017589398        2.4350708203
  H         4.2661388948        0.2811644434        2.2573124322
  H         6.1066879304        0.8003050466        2.0080887038
  B         1.6132530084       -1.4807752906        1.0478503137
  F         1.3567650262       -2.2076585459       -0.1629099861
  F         2.9237347147       -1.7612637932        1.5457714914
  F         1.4072920528       -0.0264379519        0.7685577156
  F         0.6221838258       -1.7492253125        2.0044720935
      24
 i =       48, time =       48.000, E =      -746.3614134397
  N         5.0549718533        0.5016124473       -0.7371810184
  C         3.9823460633       -0.4197944958       -1.0925442812
  N         4.5521519551       -1.4974919041       -1.7807909521
  C         6.0523339305       -1.2996591757       -1.8854783291
  C         6.3626808384       -0.1036206786       -1.2673875396
  C         4.8009658353        1.5729139465        0.4019495359
  C         5.1006795370        1.0858804084        1.8919997660
  C         3.8765410880       -2.6609797325       -2.4473134980
  H         7.3522494859        0.3379565152       -1.1793800258
  H         2.9358781520       -0.4131864227       -0.6852870708
  H         6.5843375956       -2.0762389869       -2.4724627545
  H         4.3013833622       -3.5921694710       -2.0202000745
  H         3.9512484624       -2.6894355112       -3.6327532509
  H         2.7751638785       -2.7111220318       -2.1506154269
  H         5.3266138169        2.5920676399        0.1470413071
  H         3.7295631035        1.8103147630        0.3054050658
  H         4.9035799532        2.0708452522        2.4214046783
  H         4.3764355386        0.2904554015        2.2558966994
  H         6.1489437644        0.7977327301        2.0055794324
  B         1.6889597570       -1.4835369936        1.0528183428
  F         1.4384018440       -2.2023850331       -0.1641921260
  F         3.0004686534       -1.7618793546        1.5444964813
  F         1.4942608543       -0.0213311839        0.7726571879
  F         0.6991944479       -1.7521166625        2.0058527110
      24
 i =       49, time =       49.000, E =      -746.3597536787
  N         5.1358292447        0.4867787217       -0.7450818784
  C         4.0664060857       -0.4223616004       -1.0956707879
  N         4.6345404000       -1.4861753168       -1.7810416317
  C         6.1382535599       -1.2923561518       -1.8880555969
  C         6.4505466446       -0.1106321727       -1.2677252296
  C         4.8873448335        1.5684150104        0.3894914053
  C         5.1808494950        1.0805088579        1.8932655597
  C         3.9658910947       -2.6537955988       -2.4447132710
  H         7.4396814157        0.3566508322       -1.1578563343
  H         3.0183061602       -0.3832943195       -0.6770863112
  H         6.6671653008       -2.0774600285       -2.4887190964
  H         4.4066025128       -3.5733918091       -2.0323836289
  H         4.0535394825       -2.6972520351       -3.5950934399
  H         2.8735462581       -2.7004958889       -2.1524915052
  H         5.3837934049        2.5734764350        0.1504694063
  H         3.8197226758        1.8161238419        0.3099622803
  H         4.9754569108        2.0422886176        2.4157793609
  H         4.4843757968        0.2963108289        2.2543729458
  H         6.2070871246        0.7902507730        2.0063976202
  B         1.7636372411       -1.4855373327        1.0581646547
  F         1.5200704892       -2.1976896272       -0.1662832127
  F         3.0780359946       -1.7624668761        1.5431203192
  F         1.5814519285       -0.0159690718        0.7763011173
  F         0.7754944056       -1.7555553536        2.0077928010
      24
 i =       50, time =       50.000, E =      -746.3603446201
  N         5.2167747591        0.4712786298       -0.7530923420
  C         4.1524129970       -0.4246185407       -1.0986196355
  N         4.7181053947       -1.4743766648       -1.7815491497
  C         6.2220575702       -1.2859663688       -1.8910227975
  C         6.5366855740       -0.1166039289       -1.2670682569
  C         4.9744125924        1.5632224434        0.3768553043
  C         5.2599910386        1.0759860269        1.8930942960
  C         4.0545362726       -2.6465309717       -2.4424721212
  H         7.5350303943        0.3825413106       -1.1334443572
  H         3.0944801724       -0.3505414630       -0.6686493354
  H         6.7552317231       -2.0798039257       -2.5060352097
  H         4.5190418046       -3.5670480927       -2.0391912641
  H         4.1575486773       -2.7007455060       -3.5568623528
  H         2.9666167875       -2.6873321765       -2.1525506268
  H         5.4474306414        2.5531649132        0.1511059370
  H         3.8937169076        1.8222057047        0.3126335190
  H         5.0468092717        2.0214749656        2.4207535134
  H         4.5846603084        0.2935490139        2.2543667038
  H         6.2884611379        0.7764330160        2.0113046579
  B         1.8374219818       -1.4867116596        1.0637485948
  F         1.6017865665       -2.1934892366       -0.1692043110
  F         3.1564532080       -1.7630425804        1.5416695278
  F         1.6687690739       -0.0104520041        0.7795547961
  F         0.8510763984       -1.7594830628        2.0102859566
      24
 i =       51, time =       51.000, E =      -746.3630625818
  N         5.2979688346        0.4555196452       -0.7609577511
  C         4.2398332107       -0.4263405279       -1.1011383211
  N         4.8028975383       -1.4624796587       -1.7825277152
  C         6.3039508420       -1.2810096775       -1.8947199955
  C         6.6216760880       -0.1209671844       -1.2652186252
  C         5.0615207921        1.5568916043        0.3643576552
  C         5.3385566891        1.0722966575        1.8911966483
  C         4.1426479410       -2.6393452970       -2.4398968684
  H         7.6317159379        0.4116341147       -1.1074253438
  H         3.1677201776       -0.3162817205       -0.6616172705
  H         6.8461580976       -2.0803031607       -2.5220975842
  H         4.6368587677       -3.5713504735       -2.0404000363
  H         4.2634866102       -2.6994657647       -3.5273371435
  H         3.0532320310       -2.6724587411       -2.1504232954
  H         5.5214505225        2.5369095626        0.1470808055
  H         3.9554387277        1.8268690048        0.3132446230
  H         5.1173247337        2.0111377303        2.4373213616
  H         4.6739185460        0.2788465037        2.2567295273
  H         6.3915803253        0.7572883529        2.0201138131
  B         1.9104879643       -1.4870390658        1.0694280407
  F         1.6835974254       -2.1897055571       -0.1729389977
  F         3.2356960571       -1.7636021661        1.5401764722
  F         1.7562906484       -0.0048365411        0.7824929309
  F         0.9259394159       -1.7638019633        2.0133002188
      24
 i =       52, time =       52.000, E =      -746.3652486613
  N         5.3796047622        0.4399395892       -0.7683968912
  C         4.3280057038       -0.4273016695       -1.1029740309
  N         4.8889317424       -1.4509211550       -1.7842005065
  C         6.3842078496       -1.2778344963       -1.8994063684
  C         6.7060719267       -0.1232536321       -1.2620075942
  C         5.1479049337        1.5491836028        0.3522207348
  C         5.4172449892        1.0692308954        1.8876993645
  C         4.2304240772       -2.6325971615       -2.4362550944
  H         7.7234259561        0.4396887065       -1.0811163043
  H         3.2419191163       -0.2820151390       -0.6577999003
  H         6.9376985930       -2.0765399341       -2.5348297123
  H         4.7567000408       -3.5814008235       -2.0372197380
  H         4.3714323288       -2.6933312416       -3.5141523457
  H         3.1339824927       -2.6568119861       -2.1462535392
  H         5.6081363225        2.5287224156        0.1371708962
  H         4.0118020434        1.8281627884        0.3117375147
  H         5.1874485034        2.0101284516        2.4641275936
  H         4.7524001902        0.2527009040        2.2607371227
  H         6.5073748404        0.7360517565        2.0316630418
  B         1.9830303745       -1.4865325848        1.0750544559
  F         1.7655116540       -2.1862732520       -0.1774419593
  F         3.3157295846       -1.7641231729        1.5386330862
  F         1.8441283479        0.0008993745        0.7851912735
  F         1.0000961984       -1.7684210094        2.0168043746
      24
 i =       53, time =       53.000, E =      -746.3660528457
  N         5.4618880733        0.4250196556       -0.7751167998
  C         4.4162651885       -0.4273200356       -1.1039279693
  N         4.9761928217       -1.4401494237       -1.7867873884
  C         6.4631180697       -1.2765293096       -1.9051897867
  C         6.7902284158       -0.1232363449       -1.2573805079
  C         5.2329799272        1.5402067339        0.3405556747
  C         5.4965692409        1.0664763772        1.8830714307
  C         4.3180227835       -2.6266908197       -2.4311889989
  H         7.8056714484        0.4630980968       -1.0560373527
  H         3.3203739099       -0.2496763176       -0.6585749528
  H         7.0282803980       -2.0672921688       -2.5429078778
  H         4.8744549734       -3.5915138964       -2.0314150634
  H         4.4811207115       -2.6824642695       -3.5197452375
  H         3.2109079229       -2.6413821232       -2.1406441558
  H         5.7073033321        2.5286464429        0.1212791093
  H         4.0700276442        1.8246010014        0.3080201600
  H         5.2584377704        2.0140428793        2.4973356606
  H         4.8236429006        0.2195108226        2.2641508209
  H         6.6250687737        0.7163766617        2.0442976770
  B         2.0552450009       -1.4852284019        1.0804786553
  F         1.8475228916       -2.1830575947       -0.1826872635
  F         3.3964790701       -1.7646053164        1.5370495303
  F         1.9323558316        0.0067943795        0.7877215114
  F         1.0736272447       -1.7732717715        2.0207750699
      24
 i =       54, time =       54.000, E =      -746.3654399881
  N         5.5450411670        0.4112481509       -0.7808271462
  C         4.5040836856       -0.4262911375       -1.1038982499
  N         5.0646224281       -1.4305757181       -1.7904725586
  C         6.5409589600       -1.2768995510       -1.9119887023
  C         6.8742571938       -0.1209712485       -1.2514199664
  C         5.3165173951        1.5304024206        0.3293970328
  C         5.5767598514        1.0637201955        1.8779228914
  C         4.4055632428       -2.6219381951       -2.4249087481
  H         7.8764784042        0.4799586467       -1.0332206767
  H         3.4051685635       -0.2207162021       -0.6647333289
  H         7.1171896647       -2.0527155362       -2.5461138092
  H         4.9866219022       -3.5970620331       -2.0246766638
  H         4.5914422840       -2.6670450414       -3.5397540026
  H         3.2867987095       -2.6269886521       -2.1344154248
  H         5.8162642159        2.5327881251        0.1003859289
  H         4.1356653288        1.8154570106        0.3019755684
  H         5.3316953806        2.0173502382        2.5323303484
  H         4.8924187416        0.1851236224        2.2642173796
  H         6.7357490034        0.7009492305        2.0564093958
  B         2.1273328556       -1.4831759451        1.0855592020
  F         1.9296738406       -2.1799437509       -0.1885979038
  F         3.4778499171       -1.7650460050        1.5354673949
  F         2.0211169788        0.0128792148        0.7901534376
  F         1.1466650263       -1.7782755184        2.0251771156
      24
 i =       55, time =       55.000, E =      -746.3636078081
  N         5.6292727637        0.3990618255       -0.7852508513
  C         4.5911049208       -0.4242237231       -1.1029117808
  N         5.1540854103       -1.4225243761       -1.7953761077
  C         6.6180190890       -1.2784901871       -1.9195552393
  C         6.9580312840       -0.1167779181       -1.2443229511
  C         5.3985867839        1.5203398783        0.3187439810
  C         5.6578427411        1.0607094299        1.8728146166
  C         4.4931650762       -2.6185066133       -2.4180118254
  H         7.9364126705        0.4898041427       -1.0129693279
  H         3.4969483222       -0.1965973101       -0.6764124003
  H         7.2045482722       -2.0342808009       -2.5453534183
  H         5.0906597555       -3.5950888027       -2.0182378368
  H         4.7001290812       -2.6476783312       -3.5658922096
  H         3.3644856305       -2.6141852403       -2.1284270702
  H         5.9310638092        2.5353512840        0.0759326756
  H         4.2120250178        1.8007797839        0.2935149568
  H         5.4083202134        2.0152421516        2.5645966041
  H         4.9629840805        0.1550175085        2.2586550953
  H         6.8338555562        0.6915112907        2.0666599611
  B         2.1994838477       -1.4804292334        1.0901655578
  F         2.0119975390       -2.1768787669       -0.1950180895
  F         3.5597525349       -1.7654185885        1.5338797711
  F         2.1104311268        0.0191764338        0.7925389431
  F         1.2193675880       -1.7833556500        2.0299671488
      24
 i =       56, time =       56.000, E =      -746.3624757388
  N         5.7147449433        0.3888122892       -0.7881349289
  C         4.6771733332       -0.4212539980       -1.1011197470
  N         5.2443887610       -1.4161969470       -1.8015482473
  C         6.6945552988       -1.2806617020       -1.9275171249
  C         7.0412080673       -0.1111889885       -1.2364058218
  C         5.4794391068        1.5105293786        0.3085820312
  C         5.7397288416        1.0572579376        1.8681442306
  C         4.5809117856       -2.6164118436       -2.4111837469
  H         7.9884136361        0.4936295414       -0.9951610060
  H         3.5948929352       -0.1784012723       -0.6930099642
  H         7.2912415439       -2.0144443790       -2.5424879982
  H         5.1850790120       -3.5843932215       -2.0128714972
  H         4.8052954783       -2.6253560506       -3.5896881058
  H         3.4461736647       -2.6033531460       -2.1234052129
  H         6.0477420027        2.5310467408        0.0496282652
  H         4.3003236725        1.7813268361        0.2825528060
  H         5.4888091839        2.0046781782        2.5904357625
  H         5.0382248431        0.1330905200        2.2460405901
  H         6.9166312474        0.6888859772        2.0740741757
  B         2.2718680878       -1.4770353019        1.0941806202
  F         2.0944496141       -2.1737627315       -0.2017815437
  F         3.6420774821       -1.7657143393        1.5322887912
  F         2.2000899572        0.0256682682        0.7949188086
  F         1.2918831024       -1.7884849324        2.0351327591
      24
 i =       57, time =       57.000, E =      -746.3633077433
  N         5.8015601073        0.3807549261       -0.7892641258
  C         4.7623971359       -0.4176296270       -1.0987906424
  N         5.3353023111       -1.4116577416       -1.8089596269
  C         6.7707857958       -1.2827104953       -1.9354327259
  C         7.1232874294       -0.1048840031       -1.2280643728
  C         5.5594948311        1.5013224212        0.2989133990
  C         5.8223083721        1.0532480716        1.8641170944
  C         4.6688249224       -2.6155177560       -2.4050132945
  H         8.0375096024        0.4940079611       -0.9791346781
  H         3.6965687964       -0.1664420278       -0.7134086538
  H         7.3787346825       -1.9962082281       -2.5398881249
  H         5.2697658044       -3.5656182981       -2.0087639677
  H         4.9050684363       -2.6012924088       -3.6046717144
  H         3.5330904553       -2.5947633459       -2.1197929087
  H         6.1624980678        2.5162382110        0.0232884820
  H         4.3995947042        1.7583014160        0.2689526900
  H         5.5731726431        1.9844368779        2.6076492816
  H         5.1196174013        0.1213531568        2.2259168283
  H         6.9837939063        0.6930188152        2.0780966133
  B         2.3446324096       -1.4730432026        1.0975137704
  F         2.1770439771       -2.1705090136       -0.2087035597
  F         3.7247054764       -1.7659375875        1.5307373938
  F         2.2898985047        0.0323081314        0.7973335754
  F         1.3642943273       -1.7936801999        2.0406873383
      24
 i =       58, time =       58.000, E =      -746.3654478314
  N         5.8897248753        0.3750383227       -0.7884742567
  C         4.8471154192       -0.4136867442       -1.0962894411
  N         5.4265436969       -1.4088485923       -1.8174920907
  C         6.8469601151       -1.2839968726       -1.9428885669
  C         7.2036900317       -0.0986041132       -1.2197079005
  C         5.6393064919        1.4928901013        0.2897754278
  C         5.9054178708        1.0486369857        1.8607394100
  C         4.7568867467       -2.6155471966       -2.3999462999
  H         8.0906209366        0.4946444879       -0.9636257811
  H         3.7979986981       -0.1604347120       -0.7360399144
  H         7.4685039717       -1.9823871427       -2.5397196814
  H         5.3459614619       -3.5413426219       -2.0054435703
  H         4.9981046991       -2.5768083474       -3.6072060780
  H         3.6253299615       -2.5885616231       -2.1177040162
  H         6.2727900794        2.4893867776       -0.0018704294
  H         4.5065046595        1.7334439655        0.2526311655
  H         5.6608605971        1.9551856748        2.6152364884
  H         5.2072595490        0.1200591706        2.1986302554
  H         7.0374825802        0.7029779174        2.0785282572
  B         2.4179107383       -1.4685031033        1.1001064455
  F         2.2598082214       -2.1671006002       -0.2155822548
  F         3.8075349729       -1.7660666138        1.5292198167
  F         2.3796822066        0.0390197490        0.7998267612
  F         1.4365605118       -1.7989805120        2.0466486209
      24
 i =       59, time =       59.000, E =      -746.3673751877
  N         5.9791161297        0.3716917988       -0.7856647467
  C         4.9318224939       -0.4098076705       -1.0940209924
  N         5.5177981100       -1.4076045133       -1.8269541132
  C         6.9233986526       -1.2840568701       -1.9495924172
  C         7.2819424808       -0.0930118668       -1.2117106352
  C         5.7195270617        1.4852507547        0.2812301379
  C         5.9887885169        1.0434653791        1.8578002799
  C         4.8450017217       -2.6160952335       -2.3963150976
  H         8.1540205720        0.4991266263       -0.9471121995
  H         3.8942722511       -0.1595915989       -0.7591336438
  H         7.5611456993       -1.9745640795       -2.5431449043
  H         5.4161775011       -3.5160065146       -2.0017002581
  H         5.0837785292       -2.5535671481       -3.5961829242
  H         3.7218082398       -2.5847572870       -2.1169534765
  H         6.3768606350        2.4508626182       -0.0249481180
  H         4.6152492937        1.7091402752        0.2334840448
  H         5.7506090614        1.9191680859        2.6137112602
  H         5.2999946708        0.1276533674        2.1655424641
  H         7.0825117087        0.7169047068        2.0756022540
  B         2.4918156840       -1.4634686873        1.1019352598
  F         2.3426963330       -2.1634824021       -0.2222986707
  F         3.8904476395       -1.7660860963        1.5277340267
  F         2.4692922404        0.0456860131        0.8024518949
  F         1.5086013794       -1.8044478554        2.0530060002
      24
 i =       60, time =       60.000, E =      -746.3674360561
  N         6.0694936369        0.3706186886       -0.7808035467
  C         5.0170648711       -0.4063570558       -1.0923609683
  N         5.6087336009       -1.4076788673       -1.8370950517
  C         7.0005150188       -1.2826728666       -1.9554308013
  C         7.3579491795       -0.0885208368       -1.2043368402
  C         5.8008783677        1.4782772330        0.2733691171
  C         6.0720513151        1.0378750226        1.8548594577
  C         4.9330001945       -2.6166693801       -2.3943319762
  H         8.2309479658        0.5091123424       -0.9287854697
  H         3.9809530477       -0.1628526970       -0.7808520730
  H         7.6558732920       -1.9724287157       -2.5498566444
  H         5.4839370171       -3.4952541420       -1.9957091407
  H         5.1621284601       -2.5331553249       -3.5728211250
  H         3.8204617723       -2.5832043136       -2.1171033630
  H         6.4741558112        2.4033139086       -0.0452468029
  H         4.7186034620        1.6880431598        0.2117429506
  H         5.8406106817        1.8803127349        2.6052857317
  H         5.3954437037        0.1407305830        2.1284766243
  H         7.1270142386        0.7319981107        2.0701405911
  B         2.5664303964       -1.4580099527        1.1030156972
  F         2.4257029794       -2.1596033864       -0.2287991440
  F         3.9733283386       -1.7660052419        1.5263230603
  F         2.5587849544        0.0521676481        0.8052572391
  F         1.5803948436       -1.8101195949        2.0596776693
      24
 i =       61, time =       61.000, E =      -746.3651364457
  N         6.1605097180        0.3715991219       -0.7739275943
  C         5.1032169791       -0.4036248766       -1.0915934146
  N         5.6990007773       -1.4087757982       -1.8476136223
  C         7.0788011334       -1.2798526746       -1.9604561237
  C         7.4321317020       -0.0852033867       -1.1976842768
  C         5.8839106193        1.4717454191        0.2663270252
  C         6.1547584446        1.0320982097        1.8512812719
  C         5.0207098670       -2.6168098196       -2.3940359849
  H         8.3199218530        0.5231017026       -0.9093167236
  H         4.0559148959       -0.1694911006       -0.8001515796
  H         7.7507857177       -1.9741180210       -2.5582830806
  H         5.5530656103       -3.4848754240       -1.9855813450
  H         5.2338116509       -2.5168863805       -3.5409022986
  H         3.9187317525       -2.5835742568       -2.1175050114
  H         6.5655898235        2.3510015698       -0.0627147552
  H         4.8101800659        1.6722610845        0.1876182944
  H         5.9286379535        1.8441168611        2.5937122963
  H         5.4899192823        0.1541331479        2.0897816246
  H         7.1814211571        0.7448315711        2.0635160279
  B         2.6418166742       -1.4522142795        1.1034028313
  F         2.5088039101       -2.1554990630       -0.2350496345
  F         4.0560864898       -1.7658033792        1.5249848010
  F         2.6482795302        0.0583084955        0.8082611379
  F         1.6519748622       -1.8159897673        2.0665286818
      24
 i =       62, time =       62.000, E =      -746.3621768722
  N         6.2517191981        0.3743002880       -0.7651468297
  C         5.1903246592       -0.4017893558       -1.0918686022
  N         5.7882929771       -1.4105752897       -1.8581851632
  C         7.1587670979       -1.2757370680       -1.9648144609
  C         7.5053118298       -0.0828662704       -1.1917299197
  C         5.9687048011        1.4654106726        0.2602765547
  C         6.2365602535        1.0263874991        1.8463687977
  C         5.1079991942       -2.6162858366       -2.3951775522
  H         8.4158707254        0.5371816296       -0.8906981248
  H         4.1205845071       -0.1793670406       -0.8171024746
  H         7.8436179729       -1.9770699739       -2.5663359582
  H         5.6261692227       -3.4883648766       -1.9703149610
  H         5.3001631816       -2.5057263472       -3.5068670801
  H         4.0139901224       -2.5853802277       -2.1173622896
  H         6.6535324171        2.3000143937       -0.0779835884
  H         4.8873673664        1.6630704028        0.1613178259
  H         6.0123456333        1.8163475917        2.5835568110
  H         5.5791438394        0.1618604317        2.0519544424
  H         7.2554865025        0.7522308785        2.0570985158
  B         2.7180150908       -1.4461867139        1.1031806084
  F         2.5919211846       -2.1511919229       -0.2410590130
  F         4.1386279858       -1.7654611915        1.5237121095
  F         2.7378304969        0.0640222129        0.8114625724
  F         1.7234551235       -1.8220106750        2.0733677753
      24
 i =       63, time =       63.000, E =      -746.3602362294
  N         6.3426323173        0.3782966571       -0.7546459574
  C         5.2781530962       -0.4009194579       -1.0932160234
  N         5.8763885298       -1.4127536143       -1.8685032230
  C         7.2408224303       -1.2705134134       -1.9686730590
  C         7.5784678080       -0.0812270932       -1.1864037031
  C         6.0548086586        1.4590867998        0.2554061293
  C         6.3175097283        1.0208910631        1.8396247468
  C         5.1948244457       -2.6152479444       -2.3971359909
  H         8.5128296425        0.5470617114       -0.8751137048
  H         4.1795355564       -0.1927717512       -0.8323867718
  H         7.9325216943       -1.9788949311       -2.5721480659
  H         5.7033569150       -3.5049480241       -1.9506697878
  H         5.3630756311       -2.5002394717       -3.4793921926
  H         4.1040968403       -2.5880541649       -2.1158912005
  H         6.7415743772        2.2573446594       -0.0921659834
  H         4.9531457589        1.6605756122        0.1336307891
  H         6.0899901002        1.8014756915        2.5785253057
  H         5.6598306471        0.1588226765        2.0168992139
  H         7.3529349635        0.7527519180        2.0514073231
  B         2.7950439988       -1.4400475466        1.1024542451
  F         2.6750146631       -2.1466885301       -0.2468497260
  F         4.2208649567       -1.7649922429        1.5225509779
  F         2.8275050707        0.0692992643        0.8148341857
  F         1.7950217382       -1.8281024661        2.0799834922
      24
 i =       64, time =       64.000, E =      -746.3597244029
  N         6.4327477418        0.3831000790       -0.7426906566
  C         5.3663051734       -0.4010201589       -1.0955968317
  N         5.9631621094       -1.4150060854       -1.8783207264
  C         7.3251951658       -1.2643592017       -1.9721623183
  C         7.6525113979       -0.0800464142       -1.1816523234
  C         6.1414391859        1.4527430527        0.2518744610
  C         6.3980776068        1.0155816942        1.8309839285
  C         5.2812131035       -2.6141743913       -2.3990524221
  H         8.6059268517        0.5494757991       -0.8641751965
  H         4.2387509453       -0.2101008777       -0.8467786742
  H         8.0165540570       -1.9779310003       -2.5745193350
  H         5.7827418257       -3.5300031223       -1.9292024439
  H         5.4246260895       -2.5006539453       -3.4677916922
  H         4.1882743376       -2.5910654917       -2.1125490997
  H         6.8331436491        2.2290872189       -0.1061663121
  H         5.0142517517        1.6640334161        0.1061313731
  H         6.1610712699        1.8003404957        2.5796410683
  H         5.7312731495        0.1430449293        1.9858512812
  H         7.4687496692        0.7473797190        2.0456671950
  B         2.8728971693       -1.4339256393        1.1013400034
  F         2.7580049113       -2.1420428434       -0.2524335063
  F         4.3027409953       -1.7643866761        1.5215065615
  F         2.9172554150        0.0741194310        0.8183077099
  F         1.8668806799       -1.8341527332        2.0861836858
      24
 i =       65, time =       65.000, E =      -746.3597732172
  N         6.5215855206        0.3881918593       -0.7296289381
  C         5.4543714457       -0.4020667234       -1.0989375597
  N         6.0486317993       -1.4170603991       -1.8874612024
  C         7.4119398263       -1.2574072319       -1.9753486086
  C         7.7281550029       -0.0791822791       -1.1774582848
  C         6.2278687284        1.4466129890        0.2497454574
  C         6.4787893477        1.0103026714        1.8208063857
  C         5.3671551764       -2.6136430253       -2.4002502896
  H         8.6921629628        0.5426396163       -0.8587916769
  H         4.3038262325       -0.2313497817       -0.8607735620
  H         8.0958364998       -1.9734615912       -2.5731112470
  H         5.8617947710       -3.5575775936       -1.9094819506
  H         5.4862289393       -2.5071350083       -3.4774619377
  H         4.2673422958       -2.5939560524       -2.1071730873
  H         6.9298375561        2.2186860213       -0.1199646634
  H         5.0779476293        1.6722357246        0.0802713046
  H         6.2264933374        1.8098803532        2.5846705288
  H         5.7959637418        0.1167509313        1.9588764894
  H         7.5927474520        0.7385592076        2.0383692274
  B         2.9515580292       -1.4279463746        1.0999549732
  F         2.8408147966       -2.1372862205       -0.2578194871
  F         4.3842116486       -1.7636323257        1.5205663148
  F         3.0068806026        0.0785092307        0.8218417153
  F         1.9392066426       -1.8400288183        2.0917991881
      24
 i =       66, time =       66.000, E =      -746.3590323742
  N         6.6087670498        0.3930501447       -0.7158698326
  C         5.5420671066       -0.4040179890       -1.1031446742
  N         6.1329326812       -1.4186845193       -1.8958150061
  C         7.5008903118       -1.2497281923       -1.9782236931
  C         7.8058500576       -0.0785893959       -1.1738335283
  C         6.3137359020        1.4412231697        0.2489627445
  C         6.5599537189        1.0048642179        1.8096789202
  C         5.4525678498       -2.6141260031       -2.4006149600
  H         8.7707003191        0.5262634856       -0.8591705677
  H         4.3785366631       -0.2559259528       -0.8745238104
  H         8.1716190831       -1.9658245520       -2.5684756670
  H         5.9385073859       -3.5821188035       -1.8947567503
  H         5.5481590261       -2.5200422737       -3.5065496544
  H         4.3433440726       -2.5963332530       -2.1000153458
  H         7.0301944195        2.2254495423       -0.1322251863
  H         5.1499726183        1.6838473981        0.0575567465
  H         6.2883269441        1.8246486001        2.5893791448
  H         5.8585901049        0.0850757245        1.9359435531
  H         7.7142626537        0.7287805194        2.0282111444
  B         3.0310021155       -1.4222233471        1.0984111509
  F         2.9234131033       -2.1324086053       -0.2629963865
  F         4.4652233892       -1.7627570713        1.5197716074
  F         3.0961805959        0.0825096826        0.8253976918
  F         2.0121586061       -1.8455825715        2.0966929106
      24
 i =       67, time =       67.000, E =      -746.3573279761
  N         6.6940577948        0.3971781376       -0.7018403414
  C         5.6292541735       -0.4068282722       -1.1081229706
  N         6.2162642879       -1.4196990078       -1.9033345461
  C         7.5916631855       -1.2413415043       -1.9807139522
  C         7.8857681777       -0.0783040851       -1.1708138526
  C         6.3990232599        1.4372902112        0.2493894532
  C         6.6416172591        0.9991164737        1.7981977622
  C         5.5373204602       -2.6159244914       -2.4005779184
  H         8.8429494029        0.5015408505       -0.8647184366
  H         4.4646590981       -0.2830704769       -0.8879677375
  H         8.2461422076       -1.9563531292       -2.5619756735
  H         6.0118166753       -3.5995848830       -1.8870283405
  H         5.6102133383       -2.5397039516       -3.5467711520
  H         4.4189445315       -2.5979105965       -2.0916660751
  H         7.1306445385        2.2452953139       -0.1407463281
  H         5.2338387223        1.6978459222        0.0394209838
  H         6.3490047918        1.8388482222        2.5893934520
  H         5.9239346179        0.0539433072        1.9168258379
  H         7.8255064019        0.7198881698        2.0144853267
  B         3.1111794434       -1.4168541956        1.0968089450
  F         3.0057182895       -2.1274137846       -0.2679417335
  F         4.5457618647       -1.7617755439        1.5191358212
  F         3.1850451903        0.0861144473        0.8288866778
  F         2.0858438625       -1.8506629053        2.1007670731
      24
 i =       68, time =       68.000, E =      -746.3554687640
  N         6.7773669148        0.4001246228       -0.6879681345
  C         5.7159403437       -0.4104408003       -1.1137702063
  N         6.2989023624       -1.4199842057       -1.9100233868
  C         7.6837562634       -1.2322408075       -1.9827076501
  C         7.9677764823       -0.0784448694       -1.1684488852
  C         6.4838867403        1.4355283936        0.2508777842
  C         6.7236823264        0.9929722729        1.7868532949
  C         5.6212149994       -2.6191890025       -2.4007889220
  H         8.9126017400        0.4713379736       -0.8739908332
  H         4.5618241271       -0.3118402272       -0.9007152438
  H         8.3222292573       -1.9470321458       -2.5555413953
  H         6.0816778306       -3.6079636434       -1.8871329350
  H         5.6723901113       -2.5660887512       -3.5879571689
  H         4.4966247235       -2.5984976104       -2.0828932907
  H         7.2272525839        2.2727307338       -0.1432944520
  H         5.3306115666        1.7135110593        0.0267668209
  H         6.4105518041        1.8477900705        2.5814733518
  H         5.9956438397        0.0280100223        1.9011432093
  H         7.9215635492        0.7131091974        1.9970371305
  B         3.1920359341       -1.4119170616        1.0952318697
  F         3.0876983237       -2.1222830800       -0.2726102686
  F         4.6258282563       -1.7606886386        1.5186355009
  F         3.2734410490        0.0893767383        0.8322657805
  F         2.1602948619       -1.8551454796        2.1039548877
      24
 i =       69, time =       69.000, E =      -746.3550599787
  N         6.8587498559        0.4015105353       -0.6746884053
  C         5.8023111963       -0.4147804385       -1.1199802323
  N         6.3811596486       -1.4194852653       -1.9159305188
  C         7.7765943505       -1.2224358263       -1.9841087802
  C         8.0514498811       -0.0791782901       -1.1667922987
  C         6.5685794406        1.4365006943        0.2533220047
  C         6.8059884530        0.9864005708        1.7759795336
  C         5.7040265589       -2.6239296316       -2.4018338906
  H         8.9852563275        0.4396739541       -0.8850105588
  H         4.6673487717       -0.3409181176       -0.9120625214
  H         8.4026526700       -1.9399496128       -2.5511515873
  H         6.1489087493       -3.6070765282       -1.8948581153
  H         5.7350940493       -2.5983551003       -3.6213071833
  H         4.5780826762       -2.5979899094       -2.0744246585
  H         7.3168628058        2.3026485475       -0.1383033014
  H         5.4390531877        1.7304504705        0.0199763054
  H         6.4744241559        1.8485041681        2.5640476329
  H         6.0758971652        0.0103877642        1.8885798505
  H         8.0004522589        0.7090743273        1.9761497081
  B         3.2735250904       -1.4074682395        1.0937474114
  F         3.1693443884       -2.1169587441       -0.2769311027
  F         4.7053945838       -1.7595383860        1.5182968242
  F         3.3614234161        0.0923588400        0.8355004548
  F         2.2354931935       -1.8589649296        2.1062246256
      24
 i =       70, time =       70.000, E =      -746.3576564957
  N         6.9383778820        0.4010563895       -0.6624262889
  C         5.8886893984       -0.4197561854       -1.1266573010
  N         6.4633324908       -1.4182224350       -1.9211554826
  C         7.8696452043       -1.2120386301       -1.9849121402
  C         8.1362054871       -0.0806446457       -1.1658691017
  C         6.6534056197        1.4405408210        0.2566647185
  C         6.8883587346        0.9794186970        1.7657349157
  C         5.7855844128       -2.6300011305       -2.4041352959
  H         9.0672410469        0.4108115471       -0.8955080695
  H         4.7764302024       -0.3690725854       -0.9208703182
  H         8.4892981906       -1.9363921549       -2.5500852419
  H         6.2149783651       -3.5985393739       -1.9089657666
  H         5.7988139442       -2.6349318234       -3.6411995605
  H         4.6639406259       -2.5963823989       -2.0667912890
  H         7.3977369631        2.3308561898       -0.1250562410
  H         5.5558669967        1.7486728051        0.0189355761
  H         6.5416488624        1.8398024859        2.5371695145
  H         6.1655008411        0.0025188736        1.8789687489
  H         8.0627096820        0.7078267888        1.9526090462
  B         3.3555852134       -1.4035488143        1.0924080600
  F         3.2505857780       -2.1113808569       -0.2808345908
  F         4.7844740986       -1.7583610470        1.5181414172
  F         3.4491465387        0.0950692830        0.8385436573
  F         2.3114128642       -1.8620963245        2.1075596393
      24
 i =       71, time =       71.000, E =      -746.3623064717
  N         7.0164913856        0.3986077967       -0.6515498599
  C         5.9754448347       -0.4252527894       -1.1337024768
  N         6.5457112955       -1.4162949363       -1.9258480262
  C         7.9625622596       -1.2013292766       -1.9852524260
  C         8.2215450869       -0.0828508041       -1.1656153470
  C         6.7386954151        1.4477072974        0.2608793230
  C         6.9705753847        0.9720901957        1.7561072366
  C         5.8657608121       -2.6370931369       -2.4079699530
  H         9.1632134946        0.3882046878       -0.9036180658
  H         4.8830715689       -0.3954143077       -0.9258520734
  H         8.5825998988       -1.9361140551       -2.5523525838
  H         6.2820615367       -3.5858146637       -1.9270955522
  H         5.8639737601       -2.6742679439       -3.6447770748
  H         4.7536927737       -2.5937582365       -2.0602399302
  H         7.4697210646        2.3543481840       -0.1036634494
  H         5.6754044140        1.7686408906        0.0229487540
  H         6.6126372758        1.8222849152        2.5027304997
  H         6.2639053269        0.0041331705        1.8721366554
  H         8.1115620263        0.7088356503        1.9277980140
  B         3.4381582608       -1.4001889825        1.0912530255
  F         3.3314291671       -2.1054817444       -0.2842594515
  F         4.8630895193       -1.7571678590        1.5181392223
  F         3.5367272087        0.0975534158        0.8414347295
  F         2.3880202557       -1.8645369034        2.1079492929
      24
 i =       72, time =       72.000, E =      -746.3661875885
  N         7.0933900740        0.3941575586       -0.6423214657
  C         6.0628875491       -0.4311199449       -1.1409916426
  N         6.6285680330       -1.4138737589       -1.9302029679
  C         8.0551453294       -1.1907627239       -1.9854036844
  C         8.3073009039       -0.0855604363       -1.1658249785
  C         6.8248158953        1.4577750598        0.2659441530
  C         7.0523272370        0.9645392192        1.7469268219
  C         5.9444763731       -2.6447387300       -2.4134784544
  H         9.2732684493        0.3727626978       -0.9086504709
  H         4.9815230566       -0.4189438271       -0.9258214553
  H         8.6814387506       -1.9373023325       -2.5566977797
  H         6.3528578527       -3.5738724902       -1.9459087744
  H         5.9308826264       -2.7143806008       -3.6319046443
  H         4.8458200212       -2.5902663418       -2.0546410582
  H         7.5341065487        2.3717788570       -0.0750995934
  H         5.7907154266        1.7913806706        0.0308825644
  H         6.6870146086        1.7984331526        2.4642193087
  H         6.3691626595        0.0132514214        1.8679130466
  H         8.1535176215        0.7110042696        1.9033221427
  B         3.5211988507       -1.3974037281        1.0903117048
  F         3.4118867392       -2.0991756411       -0.2871480810
  F         4.9412372739       -1.7559994039        1.5182923599
  F         3.6241920940        0.0998391388        0.8442000428
  F         2.4652779828       -1.8663064043        2.1073791831
      24
 i =       73, time =       73.000, E =      -746.3671292802
  N         7.1694113862        0.3878552116       -0.6348762317
  C         6.1510501538       -0.4371823656       -1.1483557300
  N         6.7121252137       -1.4111945716       -1.9344612225
  C         8.1473063617       -1.1808930213       -1.9857282696
  C         8.3937024198       -0.0883110511       -1.1661661576
  C         6.9120319987        1.4702697094        0.2718165314
  C         7.1332585039        0.9569672707        1.7378844757
  C         6.0217557956       -2.6524113495       -2.4206054172
  H         9.3924535519        0.3628710391       -0.9112106289
  H         5.0685595685       -0.4391769601       -0.9202085303
  H         8.7836558559       -1.9373059801       -2.5611934978
  H         6.4301226313       -3.5680552019       -1.9617365060
  H         5.9998933753       -2.7537146932       -3.6053005420
  H         4.9381133200       -2.5861360093       -2.0495486121
  H         7.5936856355        2.3832068096       -0.0412178391
  H         5.8948477332        1.8180275624        0.0413791075
  H         6.7635494918        1.7722298466        2.4264574018
  H         6.4777283894        0.0260308369        1.8661921304
  H         8.1979677093        0.7125456505        1.8810251151
  B         3.6046502167       -1.3952017393        1.0896094102
  F         3.4919121323       -2.0923956927       -0.2894691380
  F         5.0189409602       -1.7549011889        1.5186324496
  F         3.7115692223        0.1018998316        0.8468283032
  F         2.5431711413       -1.8674253297        2.1058307398
      24
 i =       74, time =       74.000, E =      -746.3649577420
  N         7.2448998527        0.3799923134       -0.6292286089
  C         6.2395543832       -0.4432595553       -1.1555473438
  N         6.7965685869       -1.4085382651       -1.9388959396
  C         8.2390192609       -1.1722612749       -1.9865885442
  C         8.4811793030       -0.0905709959       -1.1662662693
  C         7.0002581008        1.4845299575        0.2783979321
  C         7.2130475288        0.9496406796        1.7286012485
  C         6.0977519250       -2.6596990614       -2.4289818513
  H         9.5135073826        0.3559633876       -0.9125158266
  H         5.1450716035       -0.4562192259       -0.9094105168
  H         8.8869563640       -1.9336236945       -2.5640200162
  H         6.5155098639       -3.5719006032       -1.9718830272
  H         6.0712659141       -2.7904782259       -3.5706388782
  H         5.0282318359       -2.5816874354       -2.0443425040
  H         7.6523798833        2.3903715439       -0.0040952441
  H         5.9836742335        1.8486809959        0.0534826749
  H         6.8404387504        1.7489131505        2.3952199263
  H         6.5849958211        0.0368588421        1.8668568068
  H         8.2560405116        0.7114062535        1.8630572356
  B         3.6884489012       -1.3935845611        1.0891698485
  F         3.5715617839       -2.0851193797       -0.2912163380
  F         5.0962494441       -1.7538908269        1.5191362366
  F         3.7987926835        0.1037527871        0.8493824087
  F         2.6216965658       -1.8678911098        2.1032715194
      24
 i =       75, time =       75.000, E =      -746.3615255070
  N         7.3202060426        0.3709753069       -0.6252995217
  C         6.3277349241       -0.4491841737       -1.1622572685
  N         6.8820514607       -1.4062026649       -1.9437885301
  C         8.3302283817       -1.1652943784       -1.9882701058
  C         8.5700898821       -0.0918937092       -1.1658045640
  C         7.0889688330        1.4997906724        0.2855170031
  C         7.2916259963        0.9428442247        1.7187972700
  C         6.1727550607       -2.6664491356       -2.4378230663
  H         9.6293482240        0.3497338475       -0.9136721197
  H         5.2154324650       -0.4701270723       -0.8948434122
  H         8.9896923688       -1.9245624098       -2.5639759811
  H         6.6088131777       -3.5852448563       -1.9754684173
  H         6.1450634806       -2.8239005516       -3.5368774294
  H         5.1142222235       -2.5773090634       -2.0383487198
  H         7.7151544155        2.3967933931        0.0333275337
  H         6.0577482799        1.8818681884        0.0668928125
  H         6.9159319327        1.7335424261        2.3757364745
  H         6.6862012770        0.0395166716        1.8698546737
  H         8.3355737664        0.7063724900        1.8509210172
  B         3.7725322992       -1.3925370517        1.0890139297
  F         3.6508510446       -2.0773828986       -0.2923969426
  F         5.1732000133       -1.7529974067        1.5197846948
  F         3.8856736590        0.1054209690        0.8518965065
  F         2.7008473429       -1.8677013305        2.0996602023
      24
 i =       76, time =       76.000, E =      -746.3595948317
  N         7.3957028489        0.3612903632       -0.6229452883
  C         6.4148321385       -0.4548118066       -1.1681725217
  N         6.9686557645       -1.4044791768       -1.9494051604
  C         8.4208823906       -1.1602228586       -1.9909349300
  C         8.6605844353       -0.0920059072       -1.1645769369
  C         7.1772976049        1.5152927303        0.2929419257
  C         7.3694065069        0.9367837408        1.7084908185
  C         6.2471610297       -2.6727511229       -2.4460218646
  H         9.7351522667        0.3428165029       -0.9152910649
  H         5.2853297378       -0.4808306276       -0.8783790323
  H         9.0909432595       -1.9096377119       -2.5606868102
  H         6.7079184137       -3.6043232517       -1.9734605801
  H         6.2211100937       -2.8537370059       -3.5147906188
  H         5.1950490459       -2.5734669862       -2.0311101899
  H         7.7873420140        2.4069527952        0.0684141664
  H         6.1215772214        1.9151684951        0.0819397244
  H         6.9892188149        1.7285651479        2.3711813337
  H         6.7776717925        0.0295168832        1.8749950945
  H         8.4367505114        0.6978520890        1.8448649501
  B         3.8568201266       -1.3920343239        1.0891579065
  F         3.7297788888       -2.0692864784       -0.2930245920
  F         5.2498440936       -1.7522662562        1.5206099078
  F         3.9721027525        0.1068936535        0.8543567580
  F         2.7806268696       -1.8668612282        2.0949665197
      24
 i =       77, time =       77.000, E =      -746.3600636903
  N         7.4717550451        0.3514598341       -0.6219822683
  C         6.5001966054       -0.4600491984       -1.1730342832
  N         7.0563933884       -1.4036170902       -1.9559611970
  C         8.5109359712       -1.1570510935       -1.9945822501
  C         8.7525821561       -0.0908452459       -1.1625180053
  C         7.2643138946        1.5304459880        0.3003900565
  C         7.4470561573        0.9314976322        1.6981090318
  C         6.3213887845       -2.6788147700       -2.4525372505
  H         9.8284765220        0.3348889989       -0.9174310312
  H         5.3596802328       -0.4883740675       -0.8617522370
  H         9.1905041269       -1.8897297852       -2.5547389925
  H         6.8096268167       -3.6238154049       -1.9679476701
  H         6.2991696076       -2.8802371635       -3.5130141976
  H         5.2709775843       -2.5706940858       -2.0226566465
  H         7.8727808129        2.4242604054        0.0987738501
  H         6.1814668872        1.9453986406        0.0990091420
  H         7.0612409778        1.7325299630        2.3811164435
  H         6.8587921683        0.0065838390        1.8814894675
  H         8.5521451189        0.6877725273        1.8440422109
  B         3.9412134057       -1.3920390546        1.0896102497
  F         3.8083843867       -2.0609528837       -0.2931272563
  F         5.3262674615       -1.7517256720        1.5216110267
  F         4.0580058340        0.1082062862        0.8568215210
  F         2.8610495612       -1.8653576008        2.0891768462
      24
 i =       78, time =       78.000, E =      -746.3608458785
  N         7.5486880576        0.3419930532       -0.6222132738
  C         6.5834540988       -0.4648620104       -1.1766889208
  N         7.1452215349       -1.4037909898       -1.9636029667
  C         8.6003022057       -1.1555652720       -1.9990521933
  C         8.8457473550       -0.0885571594       -1.1597029507
  C         7.3493982578        1.5449966395        0.3075601331
  C         7.5250922561        0.9268482067        1.6883964494
  C         6.3957621865       -2.6849076932       -2.4568918447
  H         9.9094109963        0.3266786823       -0.9195524018
  H         5.4415800278       -0.4929197051       -0.8464305499
  H         9.2891919972       -1.8667541609       -2.5476330727
  H         6.9107443136       -3.6388509230       -1.9612447813
  H         6.3790650874       -2.9035274427       -3.5332389926
  H         5.3433377176       -2.5694908339       -2.0135413793
  H         7.9721805920        2.4489655486        0.1232763147
  H         6.2435225001        1.9703019396        0.1183245416
  H         7.1342211528        1.7409273689        2.4020309310
  H         6.9321177979       -0.0249405503        1.8878289496
  H         8.6710986060        0.6784988794        1.8470272545
  B         4.0256145587       -1.3924926256        1.0903637769
  F         3.8866701209       -2.0524984884       -0.2927223774
  F         5.4025695799       -1.7513924253        1.5227612399
  F         4.1432877066        0.1093944522        0.8593286592
  F         2.9421266004       -1.8631809652        2.0823191942
      24
 i =       79, time =       79.000, E =      -746.3597723782
  N         7.6267940310        0.3333390745       -0.6234493601
  C         6.6645279508       -0.4692728135       -1.1791123561
  N         7.2350179309       -1.4050876139       -1.9723928468
  C         8.6888994422       -1.1553864832       -2.0040674083
  C         8.9395130305       -0.0854582529       -1.1563356331
  C         7.4323483821        1.5590031588        0.3141627780
  C         7.6037826170        0.9226025484        1.6801859529
  C         6.4704771423       -2.6913129357       -2.4593235215
  H         9.9809851119        0.3198314103       -0.9206039131
  H         5.5320010039       -0.4947513452       -0.8335047191
  H         9.3885849172       -1.8433929734       -2.5414515246
  H         7.0084250065       -3.6458988859       -1.9553490298
  H         6.4606049906       -2.9224279548       -3.5690783053
  H         5.4139832436       -2.5702478423       -2.0047157631
  H         8.0828824670        2.4775287379        0.1420587936
  H         6.3122737090        1.9883425276        0.1397445402
  H         7.2106507740        1.7482507344        2.4290226036
  H         7.0017468848       -0.0585734330        1.8921570316
  H         8.7845136922        0.6718627592        1.8523731246
  B         4.1099188700       -1.3933220550        1.0913924947
  F         3.9646865442       -2.0440109651       -0.2918247941
  F         5.4788236067       -1.7513135141        1.5240755484
  F         4.2280001461        0.1104510168        0.8618768592
  F         3.0238602041       -1.8603374514        2.0744924412
      24
 i =       80, time =       80.000, E =      -746.3564731997
  N         7.7062948175        0.3258601651       -0.6255197890
  C         6.7436388676       -0.4733590700       -1.1804081339
  N         7.3255933703       -1.4075012356       -1.9822975970
  C         8.7766662549       -1.1560689973       -2.0092896070
  C         9.0330932422       -0.0819943799       -1.1527100527
  C         7.5132953695        1.5726618159        0.3199543589
  C         7.6832267615        0.9185239877        1.6742071032
  C         6.5456847100       -2.6982538316       -2.4604753183
  H        10.0486005588        0.3167849828       -0.9191246087
  H         5.6297617231       -0.4942739987       -0.8235401440
  H         9.4904357226       -1.8224916422       -2.5383259904
  H         7.1007318563       -3.6432641003       -1.9516882569
  H         6.5434491509       -2.9351267802       -3.6101632511
  H         5.4849514867       -2.5731981713       -1.9973132665
  H         8.2003863113        2.5041238417        0.1556470274
  H         6.3902555729        1.9988912376        0.1625410061
  H         7.2923946905        1.7498025490        2.4575466098
  H         7.0716405084       -0.0876443005        1.8927693276
  H         8.8859794334        0.6688609845        1.8588034297
  B         4.1940097535       -1.3944406756        1.0926528440
  F         4.0424497249       -2.0354519193       -0.2904660412
  F         5.5551298006       -1.7515267960        1.5255795583
  F         4.3122278774        0.1113944924        0.8645358566
  F         3.1062638202       -1.8568264480        2.0658594006
      24
 i =       81, time =       81.000, E =      -746.3524376203
  N         7.7873171686        0.3198237412       -0.6282777453
  C         6.8213183851       -0.4772307668       -1.1807896569
  N         7.4167163892       -1.4109429943       -1.9931862924
  C         8.8635877736       -1.1572206276       -2.0144174233
  C         9.1255537862       -0.0786618735       -1.1491544384
  C         7.5926134517        1.5861345947        0.3247872509
  C         7.7634243244        0.9144462512        1.6709819788
  C         6.6215032342       -2.7058177944       -2.4610343462
  H        10.1176556178        0.3202810361       -0.9134979942
  H         5.7316134311       -0.4920089484       -0.8163975642
  H         9.5955700358       -1.8062074721       -2.5398049380
  H         7.1868561215       -3.6311006035       -1.9509926899
  H         6.6270682286       -2.9404088752       -3.6467113619
  H         5.5579785341       -2.5783373595       -1.9923536304
  H         8.3194938995        2.5231867738        0.1646747666
  H         6.4779851408        2.0023724939        0.1855852377
  H         7.3804701614        1.7424976217        2.4838794954
  H         7.1446470430       -0.1074022711        1.8885102689
  H         8.9720682755        0.6697377146        1.8653169736
  B         4.2777891823       -1.3957442907        1.0940825312
  F         4.1200111880       -2.0267257127       -0.2886945717
  F         5.6315952490       -1.7520472453        1.5272445642
  F         4.3959796055        0.1122465406        0.8673578173
  F         3.1893360154       -1.8526511448        2.0566100015
      24
 i =       82, time =       82.000, E =      -746.3507975442
  N         7.8698982458        0.3154041934       -0.6316075191
  C         6.8983296285       -0.4810002417       -1.1805520020
  N         7.5081040763       -1.4152653288       -2.0048379144
  C         8.9497969889       -1.1585865075       -2.0192649295
  C         9.2160527820       -0.0758969816       -1.1459653517
  C         7.6708150687        1.5994501853        0.3286459806
  C         7.8443344752        0.9102899410        1.6707779365
  C         6.6979901942       -2.7139149238       -2.4615713454
  H        10.1919918112        0.3326053766       -0.9024289986
  H         5.8327840672       -0.4885725695       -0.8112420531
  H         9.7035165746       -1.7949797786       -2.5462603534
  H         7.2670356093       -3.6113676654       -1.9531585606
  H         6.7109384065       -2.9378755636       -3.6717978577
  H         5.6341868414       -2.5853904344       -1.9904986409
  H         8.4358363182        2.5308577590        0.1697575230
  H         6.5739211785        2.0001547409        0.2076573709
  H         7.4750802949        1.7249629054        2.5056135177
  H         7.2223033973       -0.1152958664        1.8788656828
  H         9.0419235083        0.6742056035        1.8712446588
  B         4.3611762494       -1.3971211762        1.0956046822
  F         4.1974450777       -2.0177818465       -0.2865554304
  F         5.7082924369       -1.7529053670        1.5290567122
  F         4.4793478895        0.1129969143        0.8703502543
  F         3.2730569852       -1.8478378736        2.0468740917
      24
 i =       83, time =       83.000, E =      -746.3519337327
  N         7.9539811231        0.3126956825       -0.6354194490
  C         6.9755412366       -0.4847668487       -1.1800315118
  N         7.5994542655       -1.4202771970       -2.0169758263
  C         9.0355702438       -1.1600703027       -2.0237670564
  C         9.3040824129       -0.0739795544       -1.1433391801
  C         7.7485339467        1.6124645257        0.3316268697
  C         7.9259027067        0.9060745064        1.6736062783
  C         6.7751616181       -2.7222691220       -2.4625298210
  H        10.2724323825        0.3546340949       -0.8855334959
  H         5.9278088037       -0.4845397570       -0.8068425762
  H         9.8123543206       -1.7878147390       -2.5567724984
  H         7.3426160741       -3.5877061070       -1.9571822084
  H         6.7944825905       -2.9278548041       -3.6814720356
  H         5.7139224722       -2.5939037830       -1.9919621399
  H         8.5460230572        2.5251815452        0.1712852674
  H         6.6742736281        1.9944100607        0.2274116193
  H         7.5754694234        1.6974055656        2.5218558809
  H         7.3048833650       -0.1107655996        1.8639656530
  H         9.0970206770        0.6814193194        1.8762374434
  B         4.4440985250       -1.3984604455        1.0971403357
  F         4.2748021568       -2.0085776258       -0.2841235005
  F         5.7852869674       -1.7541305556        1.5310369335
  F         4.5624440311        0.1136626049        0.8735746920
  F         3.3574300763       -1.8424404870        2.0366770146
      24
 i =       84, time =       84.000, E =      -746.3531296289
  N         8.0394102647        0.3117197638       -0.6396439447
  C         7.0537482167       -0.4886051512       -1.1795328822
  N         7.6904623805       -1.4257588239       -2.0293136946
  C         9.1212401453       -1.1616940245       -2.0279584972
  C         9.3895636626       -0.0729678433       -1.1413312066
  C         7.8264845495        1.6248404768        0.3338898514
  C         8.0079819424        0.9019187505        1.6792253115
  C         6.8530169791       -2.7304452769       -2.4642441447
  H        10.3556415416        0.3852277813       -0.8635500482
  H         6.0121822713       -0.4804311137       -0.8021147688
  H         9.9190689845       -1.7828393799       -2.5696274513
  H         7.4160200266       -3.5651146821       -1.9611958869
  H         6.8772697121       -2.9112893815       -3.6746437326
  H         5.7968157260       -2.6032964694       -1.9965103507
  H         8.6479593488        2.5060262179        0.1696202896
  H         6.7731956019        1.9879786604        0.2432758845
  H         7.6800708369        1.6614553228        2.5331940440
  H         7.3915188527       -0.0953596814        1.8444471405
  H         9.1415935024        0.6899760552        1.8803643630
  B         4.5265254992       -1.3996534670        1.0986093154
  F         4.3521634631       -1.9991132375       -0.2814860744
  F         5.8626439276       -1.7557253123        1.5331613405
  F         4.6452864810        0.1142758749        0.8770811920
  F         3.4424629013       -1.8365726778        2.0259592308
      24
 i =       85, time =       85.000, E =      -746.3525394025
  N         8.1259537517        0.3124309032       -0.6442267384
  C         7.1334654059       -0.4925583830       -1.1792590401
  N         7.7808152069       -1.4314868004       -2.0415763774
  C         9.2071457745       -1.1635218846       -2.0319207387
  C         9.4727637807       -0.0727262922       -1.1398851169
  C         7.9053575386        1.6360818661        0.3356316331
  C         8.0902817793        0.8980395449        1.6871327430
  C         6.9315184174       -2.7379317593       -2.4669113663
  H        10.4353927185        0.4218055821       -0.8382148225
  H         6.0845362282       -0.4767003188       -0.7968051228
  H        10.0209258254       -1.7781928831       -2.5830584169
  H         7.4903227734       -3.5492950266       -1.9627991859
  H         6.9590291317       -2.8897132998       -3.6528551637
  H         5.8818135320       -2.6128980621       -2.0034893601
  H         8.7411026791        2.4750639544        0.1648755730
  H         6.8642951418        1.9839161023        0.2538091404
  H         7.7863548817        1.6205548146        2.5417337092
  H         7.4801172548       -0.0726649197        1.8212852401
  H         9.1831730302        0.6977602903        1.8840923316
  B         4.6084648045       -1.4005956216        1.0999341318
  F         4.4295254571       -1.9895259507       -0.2787244231
  F         5.9404195260       -1.7576763958        1.5353913831
  F         4.7279317470        0.1148378679        0.8808577422
  F         3.5281381440       -1.8304001117        2.0146480448
      24
 i =       86, time =       86.000, E =      -746.3483352480
  N         8.2133301206        0.3147266260       -0.6491207293
  C         7.2148355137       -0.4966367490       -1.1792817597
  N         7.8702508852       -1.4372478006       -2.0535184663
  C         9.2935550706       -1.1656041389       -2.0357228866
  C         9.5540736292       -0.0730262708       -1.1388887325
  C         7.9855733761        1.6456326410        0.3370636665
  C         8.1724327705        0.8947477209        1.6966128724
  C         7.0106444073       -2.7442848993       -2.4704753912
  H        10.5052846891        0.4609111883       -0.8119425025
  H         6.1473436409       -0.4737342318       -0.7917922878
  H        10.1154278369       -1.7724813982       -2.5956866587
  H         7.5681047790       -3.5448633080       -1.9599981683
  H         7.0395867502       -2.8652546530       -3.6207506809
  H         5.9673548722       -2.6220554933       -2.0119145006
  H         8.8265690469        2.4356360100        0.1568901714
  H         6.9430936913        1.9844727610        0.2581659579
  H         7.8916300875        1.5790417509        2.5511942252
  H         7.5674679139       -0.0481638596        1.7957645169
  H         9.2317484914        0.7021191182        1.8882908818
  B         4.6899488031       -1.4011932055        1.1010452261
  F         4.5069431397       -1.9799878818       -0.2759171754
  F         6.0186351304       -1.7599794423        1.5377200926
  F         4.8104843414        0.1153680047        0.8849094354
  F         3.6144114173       -1.8240726895        2.0027675672
      24
 i =       87, time =       87.000, E =      -746.3411535320
  N         8.3012134226        0.3184514008       -0.6542858008
  C         7.2976933820       -0.5008198926       -1.1795738255
  N         7.9585845747       -1.4428374190       -2.0649095894
  C         9.3805913811       -1.1679456713       -2.0393970361
  C         9.6338116260       -0.0736351747       -1.1382256256
  C         8.0670191835        1.6529813740        0.3383839877
  C         8.2540870200        0.8923819537        1.7068477575
  C         7.0905280544       -2.7492786046       -2.4744797258
  H        10.5607214822        0.4995615429       -0.7868902321
  H         6.2056931217       -0.4718872967       -0.7887340438
  H        10.1990074424       -1.7650590363       -2.6067220153
  H         7.6502259184       -3.5534594604       -1.9524023881
  H         7.1190192119       -2.8400900790       -3.5863809479
  H         6.0518680833       -2.6301366369       -2.0206506015
  H         8.9072759395        2.3929633949        0.1452891993
  H         7.0094022294        1.9902223230        0.2561686433
  H         7.9929215378        1.5421857917        2.5662417319
  H         7.6497778555       -0.0285530441        1.7694687629
  H         9.2978698248        0.7004368806        1.8938024101
  B         4.7710587520       -1.4013599629        1.1018721667
  F         4.5844972949       -1.9706084651       -0.2731693168
  F         6.0973074553       -1.7626037377        1.5401411272
  F         4.8929588347        0.1159046464        0.8892206723
  F         3.7011964111       -1.8176876149        1.9905153805
      24
 i =       88, time =       88.000, E =      -746.3345060446
  N         8.3892470919        0.3233984469       -0.6596916927
  C         7.3817699035       -0.5050714395       -1.1800757376
  N         8.0456874070       -1.4480623484       -2.0755057424
  C         9.4682277262       -1.1704737035       -2.0429085670
  C         9.7121663930       -0.0743784115       -1.1378238225
  C         8.1490863776        1.6577204074        0.3397616810
  C         8.3351514624        0.8911696392        1.7171459390
  C         7.1714328144       -2.7529668864       -2.4780627025
  H        10.6000888862        0.5357941673       -0.7644531029
  H         6.2652959575       -0.4714553715       -0.7893401757
  H        10.2702295298       -1.7563675699       -2.6162488069
  H         7.7352894222       -3.5731733313       -1.9417386071
  H         7.1976348880       -2.8162155731       -3.5603027349
  H         6.1340873346       -2.6365233555       -2.0286246620
  H         8.9878266102        2.3530047999        0.1294602848
  H         7.0676902048        2.0000544547        0.2482273109
  H         8.0875946406        1.5139473531        2.5909501269
  H         7.7239607631       -0.0193799191        1.7434054706
  H         9.3869343441        0.6910984756        1.9007038852
  B         4.8519149917       -1.4010093019        1.1023414005
  F         4.6621563376       -1.9614342920       -0.2705822717
  F         6.1764731062       -1.7654942202        1.5426122811
  F         4.9753548312        0.1164574718        0.8937162023
  F         3.7883595662       -1.8112973143        1.9781775959
      24
 i =       89, time =       89.000, E =      -746.3302088250
  N         8.4770572639        0.3293196693       -0.6653179173
  C         7.4668017865       -0.5093479942       -1.1807443051
  N         8.1314993393       -1.4527432721       -2.0850536652
  C         9.5562558507       -1.1730265683       -2.0461288674
  C         9.7891776663       -0.0751819070       -1.1376825481
  C         8.2309375627        1.6595926326        0.3413296035
  C         8.4159490889        0.8910960665        1.7271794347
  C         7.2536190316       -2.7556200314       -2.4802640269
  H        10.6251990451        0.5689326546       -0.7453458723
  H         6.3310622188       -0.4726594755       -0.7948785060
  H        10.3301350183       -1.7480592810       -2.6254808756
  H         7.8204585921       -3.5996530718       -1.9312028613
  H         7.2757268252       -2.7955852188       -3.5527364079
  H         6.2134024929       -2.6407508606       -2.0350710243
  H         9.0731103669        2.3218081632        0.1087767909
  H         7.1248512323        2.0120222239        0.2352128861
  H         8.1745887050        1.4960724310        2.6266791418
  H         7.7893104846       -0.0225328697        1.7181476162
  H         9.4960622884        0.6742843830        1.9078842012
  B         4.9326574551       -1.4000584503        1.1023741642
  F         4.7399969122       -1.9524343081       -0.2682436198
  F         6.2561429340       -1.7686091123        1.5451117914
  F         5.0577647678        0.1170444254        0.8983202422
  F         3.8757158969       -1.8049262772        1.9659750410
      24
 i =       90, time =       90.000, E =      -746.3259648152
  N         8.5642350781        0.3359308053       -0.6711537706
  C         7.5525767712       -0.5136037618       -1.1815708738
  N         8.2160202386       -1.4567259858       -2.0933113947
  C         9.6442705005       -1.1753626784       -2.0488395779
  C         9.8647499662       -0.0760790746       -1.1378705707
  C         8.3119230603        1.6585760370        0.3431388575
  C         8.4969578678        0.8918960816        1.7370374245
  C         7.3372915053       -2.7575832043       -2.4805799687
  H        10.6404442080        0.6000715424       -0.7294584264
  H         6.4063054276       -0.4756317500       -0.8060639312
  H        10.3817278998       -1.7428568116       -2.6368780612
  H         7.9029590868       -3.6281264156       -1.9242187726
  H         7.3535083094       -2.7794430606       -3.5676678894
  H         6.2902297570       -2.6425743052       -2.0396876809
  H         9.1658747245        2.3028636249        0.0830786137
  H         7.1875565446        2.0241873415        0.2183064061
  H         8.2545463751        1.4870771770        2.6705519554
  H         7.8482571195       -0.0354430031        1.6946624177
  H         9.6158211546        0.6518022932        1.9136705472
  B         5.0134534768       -1.3984269097        1.1018823456
  F         4.8180691578       -1.9434984357       -0.2662570074
  F         6.3363207657       -1.7719059540        1.5476488673
  F         5.1402088571        0.1177067339        0.9029582348
  F         3.9630263143       -1.7985804863        1.9539914609
      24
 i =       91, time =       91.000, E =      -746.3188511384
  N         8.6503420305        0.3429182509       -0.6771905260
  C         7.6389963950       -0.5177990036       -1.1825911593
  N         8.2992765970       -1.4598884575       -2.1000672789
  C         9.7317763730       -1.1772001038       -2.0507713743
  C         9.9387646042       -0.0771926167       -1.1385154602
  C         8.3919127048        1.6549359458        0.3451142003
  C         8.5784897385        0.8931625639        1.7470360882
  C         7.4225287996       -2.7591525106       -2.4792699282
  H        10.6521824106        0.6314026507       -0.7158235445
  H         6.4924327551       -0.4803888415       -0.8229519350
  H        10.4293206314       -1.7440138841       -2.6536758470
  H         7.9808402157       -3.6545491621       -1.9234099158
  H         7.4310083957       -2.7681831134       -3.6001232249
  H         6.3658126219       -2.6419475318       -2.0426457126
  H         9.2647686734        2.2962549500        0.0532701448
  H         7.2604502847        2.0349585457        0.1987780272
  H         8.3292135951        1.4834304036        2.7167695895
  H         7.9050398860       -0.0526830365        1.6741970195
  H         9.7354125201        0.6260048656        1.9167224485
  B         5.0944889306       -1.3960293911        1.1007749631
  F         4.8963516906       -1.9345492026       -0.2647151763
  F         6.4170353126       -1.7753299926        1.5502011806
  F         5.2226422821        0.1184604138        0.9075420814
  F         4.0500064905       -1.7922143908        1.9422008539
      24
 i =       92, time =       92.000, E =      -746.3086903562
  N         8.7349344436        0.3499631754       -0.6834162128
  C         7.7260445230       -0.5219069848       -1.1838772860
  N         8.3813249848       -1.4621391926       -2.1051496451
  C         9.8183165074       -1.1783246828       -2.0517016873
  C        10.0112298079       -0.0786471037       -1.1397509813
  C         8.4712431441        1.6491554842        0.3470695514
  C         8.6606566124        0.8944802143        1.7574974818
  C         7.5092123174       -2.7605129832       -2.4771089117
  H        10.6668477771        0.6656777217       -0.7032117274
  H         6.5889171257       -0.4868135931       -0.8448865024
  H        10.4769074366       -1.7541234243       -2.6788859992
  H         8.0531974232       -3.6759623977       -1.9301964465
  H         7.5081340414       -2.7619167433       -3.6395469208
  H         6.4419114539       -2.6390080300       -2.0444714433
  H         9.3648726528        2.2991527063        0.0220304031
  H         7.3458877783        2.0431490874        0.1777647413
  H         8.4006807465        1.4814353243        2.7588094623
  H         7.9640479587       -0.0684114490        1.6580218551
  H         9.8461630502        0.5992802950        1.9162943367
  B         5.1759455162       -1.3927810299        1.0989621129
  F         4.9748429281       -1.9255390145       -0.2636780866
  F         6.4983143402       -1.7788514890        1.5527592470
  F         5.3051530132        0.1193198065        0.9120091230
  F         4.1364329995       -1.7857721182        1.9305844413
      24
 i =       93, time =       93.000, E =      -746.2965683954
  N         8.8175748974        0.3567629520       -0.6898124639
  C         7.8137721633       -0.5259105378       -1.1855293131
  N         8.4622467574       -1.4634217999       -2.1084266318
  C         9.9036254631       -1.1787393982       -2.0516192557
  C        10.0823362382       -0.0804231898       -1.1416250017
  C         8.5504735076        1.6417575676        0.3487670319
  C         8.7434292969        0.8955064832        1.7686107764
  C         7.5971037393       -2.7617232025       -2.4749410598
  H        10.6888899454        0.7043370310       -0.6911457875
  H         6.6932086287       -0.4946871613       -0.8704835019
  H        10.5255854761       -1.7735661476       -2.7133075946
  H         8.1203078622       -3.6909763468       -1.9447900907
  H         7.5850264081       -2.7606114869       -3.6755093867
  H         6.5204518691       -2.6340406482       -2.0458893471
  H         9.4605844410        2.3075467489       -0.0076395511
  H         7.4439834122        2.0481285530        0.1561068155
  H         8.4708924693        1.4782820834        2.7914662170
  H         8.0287951158       -0.0780448994        1.6473824263
  H         9.9424585812        0.5737964454        1.9123729492
  B         5.2580050098       -1.3886096223        1.0963642718
  F         5.0535435454       -1.9165395739       -0.2632024585
  F         6.5801769370       -1.7824675279        1.5553468908
  F         5.3877726039        0.1203161727        0.9163140940
  F         4.2222057323       -1.7792456850        1.9192587635
      24
 i =       94, time =       94.000, E =      -746.2843612257
  N         8.8978806997        0.3630432276       -0.6963518455
  C         7.9023195135       -0.5298017178       -1.1876704777
  N         8.5421287229       -1.4637214995       -2.1098081561
  C         9.9877367794       -1.1787177306       -2.0508096423
  C        10.1524156532       -0.0822478360       -1.1440369744
  C         8.6302186819        1.6331741328        0.3499938497
  C         8.8266786458        0.8959990619        1.7803937887
  C         7.6858916417       -2.7627168112       -2.4734505919
  H        10.7196420346        0.7460608841       -0.6807986784
  H         6.8009918274       -0.5038160463       -0.8980512846
  H        10.5734709554       -1.7997309539       -2.7544351829
  H         8.1834604143       -3.6997170340       -1.9662117374
  H         7.6619463150       -2.7640673401       -3.7002122941
  H         6.6030762303       -2.6273956280       -2.0475839050
  H         9.5474821509        2.3177001406       -0.0329712282
  H         7.5527580339        2.0499264815        0.1345616345
  H         8.5413565126        1.4723309952        2.8112340356
  H         8.1014513395       -0.0789614464        1.6433561528
  H        10.0219293889        0.5510670469        1.9054121278
  B         5.3408415594       -1.3834592676        1.0929246277
  F         5.1324803497       -1.9077435658       -0.2633591392
  F         6.6626390541       -1.7861841574        1.5579767465
  F         5.4704177421        0.1214641462        0.9204358020
  F         4.3072648950       -1.7726439982        1.9085047425
      24
 i =       95, time =       95.000, E =      -746.2727282654
  N         8.9755751201        0.3685805159       -0.7029924189
  C         7.9918296914       -0.5335856646       -1.1904265207
  N         8.6210853893       -1.4630628958       -2.1092487986
  C        10.0708182768       -1.1787196995       -2.0497657327
  C        10.2219611218       -0.0836416163       -1.1467817828
  C         8.7110524816        1.6236959303        0.3506193964
  C         8.9102461838        0.8958173515        1.7926889166
  C         7.7751841575       -2.7633213573       -2.4731219352
  H        10.7585305145        0.7875005011       -0.6745164506
  H         6.9065698944       -0.5138887593       -0.9256432048
  H        10.6171898941       -1.8283024733       -2.7977675580
  H         8.2449081814       -3.7036963077       -1.9926145364
  H         7.7392471848       -2.7717806311       -3.7093779591
  H         6.6907486961       -2.6194460087       -2.0500362249
  H         9.6230390160        2.3268645094       -0.0516027223
  H         7.6680309672        2.0492868986        0.1138053621
  H         8.6131319084        1.4631208355        2.8168322717
  H         8.1827142054       -0.0703436486        1.6465499598
  H        10.0838412544        0.5319645996        1.8961658333
  B         5.4245917428       -1.3773004759        1.0886184901
  F         5.2116303646       -1.8992928149       -0.2642109361
  F         6.7457236053       -1.7900277020        1.5606613757
  F         5.5531561572        0.1227744867        0.9243679183
  F         4.3915573418       -1.7660184021        1.8985944894
      24
 i =       96, time =       96.000, E =      -746.2607041956
  N         9.0505087439        0.3732116995       -0.7096773607
  C         8.0823181386       -0.5372624869       -1.1938791379
  N         8.6992756459       -1.4615161567       -2.1067541446
  C        10.1528390011       -1.1792244480       -2.0490162069
  C        10.2914832168       -0.0840770292       -1.1496303110
  C         8.7934447173        1.6134601741        0.3506094875
  C         8.9939460100        0.8949276556        1.8051641217
  C         7.8646162189       -2.7632757649       -2.4742607393
  H        10.8037913178        0.8244004990       -0.6748596801
  H         7.0041406446       -0.5246330878       -0.9511811250
  H        10.6536386483       -1.8545921396       -2.8381092096
  H         8.3074144761       -3.7057048471       -2.0214168322
  H         7.8172527680       -2.7830065257       -3.7016683183
  H         6.7835956958       -2.6105690500       -2.0534337348
  H         9.6868136230        2.3333590838       -0.0622208039
  H         7.7842698270        2.0475999589        0.0939207775
  H         8.6867147736        1.4513779029        2.8091139276
  H         8.2718866588       -0.0530859043        1.6570305111
  H        10.1287530822        0.5167858333        1.8857414535
  B         5.5093470616       -1.3701450133        1.0834681582
  F         5.2910247725       -1.8912529341       -0.2658069367
  F         6.8294239929       -1.7940460777        1.5634271507
  F         5.6360133009        0.1242738286        0.9281260489
  F         4.4750727633       -1.7594853671        1.8896490902
      24
 i =       97, time =       97.000, E =      -746.2474825608
  N         9.1226679549        0.3768319745       -0.7163337109
  C         8.1735205031       -0.5408201631       -1.1980244835
  N         8.7768813768       -1.4592048629       -2.1023893410
  C        10.2336382017       -1.1805771502       -2.0489783665
  C        10.3613626458       -0.0831381081       -1.1524336911
  C         8.8777012086        1.6024702745        0.3500144566
  C         9.0774942602        0.8934313991        1.8173364496
  C         7.9539046611       -2.7622791583       -2.4769799115
  H        10.8541453941        0.8534598959       -0.6837779063
  H         7.0903086493       -0.5357166380       -0.9733876133
  H        10.6817785320       -1.8748173431       -2.8716787445
  H         8.3737163291       -3.7091414534       -2.0494169324
  H         7.8962920580       -2.7967849626       -3.6785449898
  H         6.8808631602       -2.6011260312       -2.0576026067
  H         9.7402280463        2.3364368425       -0.0643979927
  H         7.8952933606        2.0466091080        0.0746341677
  H         8.7620218128        1.4390594737        2.7910397187
  H         8.3667649386       -0.0298584536        1.6743078639
  H        10.1609700329        0.5048863917        1.8754982143
  B         5.5951474548       -1.3620459868        1.0775509471
  F         5.3706995409       -1.8836540771       -0.2682004911
  F         6.9136790370       -1.7982754013        1.5662938538
  F         5.7188665449        0.1259794170        0.9317384736
  F         4.5578300361       -1.7531780338        1.8816628225
      24
 i =       98, time =       98.000, E =      -746.2309398851
  N         9.1922041064        0.3793933238       -0.7228731161
  C         8.2647399674       -0.5442382921       -1.2027528118
  N         8.8541013488       -1.4563072322       -2.0962846796
  C        10.3129872598       -1.1829341515       -2.0498766268
  C        10.4318147911       -0.0805930054       -1.1551647612
  C         8.9638438374        1.5906621490        0.3489384295
  C         9.1604690345        0.8915943869        1.8286105173
  C         8.0428505458       -2.7601013898       -2.4811332152
  H        10.9083104085        0.8726926757       -0.7021536305
  H         7.1655215813       -0.5468420807       -0.9919853445
  H        10.7020741651       -1.8869999348       -2.8962541121
  H         8.4459634539       -3.7168203541       -2.0739714574
  H         7.9765802687       -2.8118990538       -3.6443655437
  H         6.9809041542       -2.5914490393       -2.0620122285
  H         9.7864419903        2.3363196117       -0.0585681186
  H         7.9961769116        2.0475743811        0.0560427142
  H         8.8382894469        1.4293791957        2.7677456840
  H         8.4635981541       -0.0050160606        1.6974776540
  H        10.1890848458        0.4940273285        1.8669741754
  B         5.6819649089       -1.3531021900        1.0709951616
  F         5.4506523923       -1.8764176224       -0.2714070813
  F         6.9984319904       -1.8027471682        1.5692521765
  F         5.8017468473        0.1278986855        0.9352377036
  F         4.6398577062       -1.7472233820        1.8745427321
      24
 i =       99, time =       99.000, E =      -746.2085294504
  N         9.2593998021        0.3809056435       -0.7291954364
  C         8.3549054365       -0.5474810175       -1.2078557911
  N         8.9311603920       -1.4530546143       -2.0886407892
  C        10.3905813978       -1.1862383363       -2.0517195054
  C        10.5028968371       -0.0764388728       -1.1579339372
  C         9.0514716822        1.5779741458        0.3474985101
  C         9.2423149193        0.8898543305        1.8383442118
  C         8.1314425009       -2.7566834395       -2.4862274897
  H        10.9659470891        0.8821240268       -0.7298721865
  H         7.2335668375       -0.5576722476       -1.0072182829
  H        10.7168154986       -1.8908825782       -2.9117901613
  H         8.5252186006       -3.7296250342       -2.0932399374
  H         8.0581343470       -2.8270443858       -3.6069351749
  H         7.0813917447       -2.5818681182       -2.0659006704
  H         9.8302504755        2.3343825206       -0.0460610937
  H         8.0851443295        2.0504840174        0.0390990208
  H         8.9142341964        1.4264269664        2.7458243054
  H         8.5574258116        0.0159752386        1.7251416474
  H        10.2255847841        0.4803415089        1.8616149309
  B         5.7697128405       -1.3434637587        1.0639752688
  F         5.5309369405       -1.8693835424       -0.2753949920
  F         7.0835825967       -1.8074955936        1.5723008777
  F         5.8846767826        0.1300566266        0.9386487091
  F         4.7212278333       -1.7417195690        1.8681376295
      24
 i =      100, time =      100.000, E =      -746.1826186829
  N         9.3246401168        0.3814359185       -0.7351909772
  C         8.4428069899       -0.5504999959       -1.2130695066
  N         9.0082674123       -1.4497287075       -2.0797246770
  C        10.4660998529       -1.1902318086       -2.0543179290
  C        10.5745011356       -0.0709118403       -1.1609734529
  C         9.1397870906        1.5643803063        0.3457897272
  C         9.3225223529        0.8887054961        1.8459891003
  C         8.2198269925       -2.7521622048       -2.4914269646
  H        11.0273659557        0.8836888283       -0.7660217519
  H         7.2998216906       -0.5678124403       -1.0194889334
  H        10.7293877604       -1.8878296846       -2.9203110738
  H         8.6112350584       -3.7457920690       -2.1064067524
  H         8.1406887456       -2.8410889298       -3.5767264590
  H         7.1798581161       -2.5728212073       -2.0684013093
  H         9.8772599449        2.3330554266       -0.0289653199
  H         8.1635817744        2.0538079277        0.0255733290
  H         8.9886252287        1.4341080078        2.7312966497
  H         8.6430900728        0.0275617660        1.7555714179
  H        10.2823104570        0.4594541401        1.8605371625
  B         5.8582540569       -1.3333274098        1.0566949136
  F         5.6115642658       -1.8624460578       -0.2801185353
  F         7.1689726199       -1.8125383954        1.5754375637
  F         5.9675243423        0.1324627965        0.9420063602
  F         4.8020290400       -1.7366791025        1.8623064029
      24
 i =      101, time =      101.000, E =      -746.1580644412
  N         9.3884210403        0.3811068294       -0.7407416450
  C         8.5272799932       -0.5532360041       -1.2181090655
  N         9.0855883035       -1.4466536874       -2.0698522944
  C        10.5392596628       -1.1945073032       -2.0573205201
  C        10.6463422220       -0.0644629966       -1.1646035139
  C         9.2278237266        1.5499006977        0.3438864855
  C         9.4009663927        0.8884038592        1.8512579794
  C         8.3081704434       -2.7468163653       -2.4957909400
  H        11.0932081231        0.8812497342       -0.8086303984
  H         7.3691799263       -0.5770025318       -1.0292214135
  H        10.7434261811       -1.8804617123       -2.9254934856
  H         8.7028973532       -3.7616677665       -2.1137410350
  H         8.2238776161       -2.8532766918       -3.5643077250
  H         7.2742916701       -2.5648807562       -2.0687887524
  H         9.9332164493        2.3352387075       -0.0098079417
  H         8.2350128148        2.0550956034        0.0175260213
  H         9.0611798337        1.4546011256        2.7273346643
  H         8.7170648006        0.0262743182        1.7877782540
  H        10.3634434717        0.4293413144        1.8644580717
  B         5.9474042689       -1.3229271512        1.0493686079
  F         5.6925631202       -1.8555133087       -0.2855073015
  F         7.2544876524       -1.8178691397        1.5786378154
  F         6.0503037762        0.1351237230        0.9453646420
  F         4.8823492507       -1.7320470863        1.8569336351
      24
 i =      102, time =      102.000, E =      -746.1346981627
  N         9.4513357695        0.3800834837       -0.7457295572
  C         8.6073619350       -0.5556152272       -1.2226953512
  N         9.1632438903       -1.4441677881       -2.0593504300
  C        10.6098344717       -1.1985951700       -2.0603005896
  C        10.7180273458       -0.0576802489       -1.1691750781
  C         9.3147161188        1.5346309602        0.3418481390
  C         9.4780196413        0.8887319664        1.8542273653
  C         8.3966038113       -2.7409855767       -2.4987315673
  H        11.1640607765        0.8800316786       -0.8556402477
  H         7.4446862438       -0.5851408750       -1.0367533017
  H        10.7622458921       -1.8719422270       -2.9319360619
  H         8.7987313038       -3.7731114302       -2.1161359826
  H         8.3074542837       -2.8631100565       -3.5750714612
  H         7.3636519448       -2.5587188523       -2.0668287434
  H        10.0021477720        2.3429271062        0.0092141152
  H         8.3034703331        2.0519593129        0.0167932408
  H         9.1331735734        1.4870543350        2.7326642925
  H         8.7791654770        0.0128483877        1.8212603852
  H        10.4616634583        0.3927406956        1.8737063573
  B         6.0369616539       -1.3125232168        1.0422084920
  F         5.7739904025       -1.8485261194       -0.2914616271
  F         7.3400267595       -1.8234659511        1.5818785365
  F         6.1330625637        0.1380548219        0.9487442699
  F         4.9622862714       -1.7277506444        1.8519187461
      24
 i =      103, time =      103.000, E =      -746.1087022948
  N         9.5139950703        0.3785492729       -0.7500526159
  C         8.6824216015       -0.5575546351       -1.2265772777
  N         9.2412863402       -1.4425953733       -2.0485091926
  C        10.6776818755       -1.2020787942       -2.0628879975
  C        10.7891120541       -0.0511528319       -1.1749843857
  C         9.3999010511        1.5188285022        0.3397046309
  C         9.5541580885        0.8891247780        1.8552989873
  C         8.4851128692       -2.7350262413       -2.5003283813
  H        11.2399639988        0.8853744914       -0.9050049380
  H         7.5271232392       -0.5921918823       -1.0421854476
  H        10.7883982259       -1.8649827324       -2.9438680563
  H         8.8972849758       -3.7766238744       -2.1146150377
  H         8.3918230304       -2.8697422694       -3.6056759415
  H         7.4479721048       -2.5550913646       -2.0629150573
  H        10.0844199114        2.3555390473        0.0271850945
  H         8.3724120502        2.0427100415        0.0246157209
  H         9.2070585502        1.5280590400        2.7423700253
  H         8.8325589590       -0.0079472209        1.8556262843
  H        10.5633010188        0.3548855031        1.8881511029
  B         6.1267134356       -1.3023788574        1.0354196444
  F         5.8558382868       -1.8415122298       -0.2979143432
  F         7.4254794735       -1.8292694976        1.5851342725
  F         6.2157113982        0.1412659813        0.9521672397
  F         5.0419398168       -1.7236874098        1.8472066110
      24
 i =      104, time =      104.000, E =      -746.0784941529
  N         9.5769394542        0.3766758432       -0.7536340501
  C         8.7521929658       -0.5589805693       -1.2295504603
  N         9.3196653528       -1.4422156543       -2.0375442751
  C        10.7427883240       -1.2047035551       -2.0649145635
  C        10.8592097028       -0.0452567521       -1.1822012972
  C         9.4831854245        1.5029030121        0.3374653108
  C         9.6296159282        0.8889809947        1.8550414875
  C         8.5734969994       -2.7292633838       -2.5011641868
  H        11.3192758625        0.9004332087       -0.9559798080
  H         7.6149162453       -0.5982145866       -1.0453597598
  H        10.8231730507       -1.8606595666       -2.9635028587
  H         8.9972887977       -3.7699362532       -2.1101929684
  H         8.4777608814       -2.8718924542       -3.6464706292
  H         7.5282896620       -2.5547393985       -2.0580004115
  H        10.1755865048        2.3696962459        0.0442900840
  H         8.4443414006        2.0266163715        0.0415474084
  H         9.2854854270        1.5727358003        2.7503110450
  H         8.8822292446       -0.0296114091        1.8906851483
  H        10.6555321841        0.3211381579        1.9072367522
  B         6.2164313634       -1.2927479233        1.0291873018
  F         5.9381717854       -1.8345563202       -0.3048289241
  F         7.5108304787       -1.8351673043        1.5883635688
  F         6.2982678347        0.1447815323        0.9556912825
  F         5.1214098050       -1.7197450138        1.8427918493
      24
 i =      105, time =      105.000, E =      -746.0454863195
  N         9.6406106493        0.3745990135       -0.7564303248
  C         8.8168010642       -0.5598398519       -1.2314937671
  N         9.3982209131       -1.4432324986       -2.0265926441
  C        10.8052491887       -1.2064238234       -2.0664783962
  C        10.9280729660       -0.0400096387       -1.1908516871
  C         9.5646074784        1.4873080410        0.3351665691
  C         9.7044047106        0.8878634215        1.8540187306
  C         8.6615160290       -2.7239166890       -2.5019103203
  H        11.3979861404        0.9246929262       -1.0086579404
  H         7.7040552362       -0.6034069767       -1.0458590617
  H        10.8661745311       -1.8580282729       -2.9901926790
  H         9.0978366898       -3.7522570686       -2.1038222290
  H         8.5659541636       -2.8684381181       -3.6868795939
  H         7.6064169348       -2.5582869173       -2.0533923686
  H        10.2693075128        2.3807827690        0.0610470346
  H         8.5204880307        2.0038597306        0.0674288131
  H         9.3704139859        1.6165169816        2.7512724828
  H         8.9327423963       -0.0461367051        1.9255265051
  H        10.7296963012        0.2950632086        1.9302607864
  B         6.3059009456       -1.2838640777        1.0236650350
  F         6.0210507442       -1.8277614062       -0.3121780033
  F         7.5960795845       -1.8410245799        1.5915181810
  F         6.3808180392        0.1486352451        0.9593225192
  F         5.2007676602       -1.7158239966        1.8386771605
      24
 i =      106, time =      106.000, E =      -746.0118692285
  N         9.7053593689        0.3724005961       -0.7584402579
  C         8.8767877489       -0.5601089643       -1.2323859856
  N         9.4766770945       -1.4457528026       -2.0157207018
  C        10.8652764304       -1.2073446553       -2.0678913792
  C        10.9956140423       -0.0351157721       -1.2008689147
  C         9.6443007404        1.4724378608        0.3329083685
  C         9.7783916946        0.8855511765        1.8527008985
  C         8.7489291400       -2.7190517635       -2.5030732889
  H        11.4702576642        0.9543301996       -1.0637930942
  H         7.7885142527       -0.6080968570       -1.0429868405
  H        10.9164277022       -1.8546347854       -3.0211173698
  H         9.1986902030       -3.7244723844       -2.0961482188
  H         8.6569516369       -2.8586950812       -3.7185612539
  H         7.6843591250       -2.5661463978       -2.0504397628
  H        10.3594951935        2.3845964391        0.0776198470
  H         8.6007195342        1.9753462411        0.1012073928
  H         9.4629207376        1.6555666719        2.7417232342
  H         8.9872524202       -0.0530008788        1.9593326135
  H        10.7818230932        0.2781651641        1.9565339800
  B         6.3949225336       -1.2759276737        1.0189829519
  F         6.1044728465       -1.8212143373       -0.3199931603
  F         7.6811834734       -1.8467011572        1.5945445452
  F         6.4633376599        0.1528563447        0.9630383930
  F         5.2801020984       -1.7118283493        1.8348757047
      24
 i =      107, time =      107.000, E =      -745.9805520018
  N         9.7713994380        0.3700983323       -0.7597027164
  C         8.9330049232       -0.5598043103       -1.2322808893
  N         9.5546109716       -1.4497762839       -2.0049339320
  C        10.9231526165       -1.2076171903       -2.0695625124
  C        11.0617999859       -0.0301663381       -1.2121810636
  C         9.7224785027        1.4585223683        0.3308754510
  C         9.8513161583        0.8820455791        1.8514082557
  C         8.8354925570       -2.7146011029       -2.5049673306
  H        11.5303898335        0.9845940094       -1.1222521921
  H         7.8617561551       -0.6127330364       -1.0359075806
  H        10.9719994816       -1.8476590294       -3.0523849224
  H         9.3002430978       -3.6891494784       -2.0874363770
  H         8.7509531938       -2.8426021439       -3.7363175518
  H         7.7637462062       -2.5784198468       -2.0502448427
  H        10.4411885330        2.3784919743        0.0936158808
  H         8.6834176753        1.9430656601        0.1413517783
  H         9.5631088680        1.6875717690        2.7200802987
  H         9.0475178924       -0.0475430954        1.9909799106
  H        10.8125162494        0.2699636510        1.9852855331
  B         6.4833022406       -1.2691097458        1.0152439892
  F         6.1884912938       -1.8149332174       -0.3283384739
  F         7.7661795495       -1.8520647237        1.5973876038
  F         6.5458449249        0.1575058450        0.9668567869
  F         5.3594873051       -1.7076715504        1.8314096424
      24
 i =      108, time =      108.000, E =      -745.9518077037
  N         9.8387627700        0.3676492969       -0.7602869510
  C         8.9863441282       -0.5589852461       -1.2312606631
  N         9.6314603006       -1.4552016912       -1.9941836170
  C        10.9792050700       -1.2073413544       -2.0718876559
  C        11.1265663783       -0.0248096562       -1.2247406800
  C         9.7993539869        1.4455546577        0.3293160331
  C         9.9227673237        0.8775942534        1.8502833165
  C         8.9210497537       -2.7103988677       -2.5077461863
  H        11.5741606345        1.0118698932       -1.1841208979
  H         7.9190805499       -0.6177893198       -1.0240376754
  H        11.0305615925       -1.8347610630       -3.0803433693
  H         9.4030363611       -3.6502118819       -2.0776597411
  H         8.8479295037       -2.8206437858       -3.7377566526
  H         7.8456441536       -2.5949395335       -2.0535193923
  H        10.5113324821        2.3618486546        0.1083939368
  H         8.7655909988        1.9094247398        0.1860238153
  H         9.6702570363        1.7114686010        2.6864891357
  H         9.1133649960       -0.0289245609        2.0194798655
  H        10.8275985463        0.2673626129        2.0161131799
  B         6.5708889870       -1.2635565544        1.0125273575
  F         6.2730791036       -1.8088779765       -0.3372391610
  F         7.8511017021       -1.8570201209        1.5999723720
  F         6.6284449459        0.1626383267        0.9707265990
  F         5.4389672131       -1.7032868869        1.8282812678
      24
 i =      109, time =      109.000, E =      -745.9228919955
  N         9.9072910174        0.3649585903       -0.7602726223
  C         9.0374355622       -0.5577427948       -1.2293793293
  N         9.7065733822       -1.4618438834       -1.9833680761
  C        11.0338064265       -1.2065214298       -2.0751833937
  C        11.1897956221       -0.0188292944       -1.2385318870
  C         9.8750633720        1.4332981929        0.3284872787
  C         9.9921858770        0.8727138791        1.8492539938
  C         9.0055105738       -2.7062542759       -2.5114099103
  H        11.5993378505        1.0343745404       -1.2493671918
  H         7.9601756876       -0.6235628926       -1.0075276798
  H        11.0899651187       -1.8145246233       -3.1025538649
  H         9.5078155526       -3.6120915301       -2.0665990554
  H         8.9477864345       -2.7938474332       -3.7231281727
  H         7.9302916029       -2.6153524214       -2.0605156637
  H        10.5690706893        2.3361676048        0.1211117109
  H         8.8434479086        1.8768073473        0.2331785468
  H         9.7827680938        1.7278180120        2.6430168745
  H         9.1829413885        0.0021493979        2.0443525945
  H        10.8377296596        0.2641796190        2.0498880613
  B         6.6575715619       -1.2593711993        1.0108960529
  F         6.3581347196       -1.8029686252       -0.3466770907
  F         7.9359246025       -1.8615253576        1.6022244978
  F         6.7111692481        0.1682883736        0.9745474163
  F         5.5186112323       -1.6986322425        1.8254789925
      24
 i =      110, time =      110.000, E =      -745.8922706071
  N         9.9766884296        0.3618928692       -0.7597296248
  C         9.0866367600       -0.5561935910       -1.2266274147
  N         9.7792526194       -1.4694671981       -1.9723304077
  C        11.0874003186       -1.2050593491       -2.0796686303
  C        11.2513464914       -0.0121845421       -1.2535387809
  C         9.9496091345        1.4213335794        0.3286210468
  C        10.0589789911        0.8681084054        1.8480091063
  C         9.0888482272       -2.7020446617       -2.5157788450
  H        11.6063207047        1.0527788106       -1.3181847899
  H         7.9893070953       -0.6300730257       -0.9875703967
  H        11.1480895430       -1.7866466926       -3.1177174201
  H         9.6153951862       -3.5788855107       -2.0541690588
  H         9.0500779196       -2.7636016656       -3.6955111625
  H         8.0170733131       -2.6392839123       -2.0710041981
  H        10.6158375346        2.3053116518        0.1305397459
  H         8.9136211134        1.8472862617        0.2809575286
  H         9.8986627755        1.7389881527        2.5930805848
  H         9.2527765597        0.0435796406        2.0652947982
  H        10.8559520279        0.2518934607        2.0882265214
  B         6.7432605310       -1.2566116672        1.0103974604
  F         6.4436096150       -1.7970844795       -0.3565510970
  F         8.0206802265       -1.8655748265        1.6040852032
  F         6.7940302679        0.1745112024        0.9782672189
  F         5.5984584973       -1.6936918968        1.8229788410
      24
 i =      111, time =      111.000, E =      -745.8596474187
  N        10.0465262679        0.3582979889       -0.7587005182
  C         9.1341321680       -0.5544767620       -1.2229323669
  N         9.8487990611       -1.4778119762       -1.9608528216
  C        11.1403328418       -1.2027685068       -2.0854447643
  C        11.3110393514       -0.0049805110       -1.2697170128
  C        10.0227153384        1.4091177168        0.3299210360
  C        10.1228984396        0.8643278755        1.8461144794
  C         9.1711959336       -2.6977914038       -2.5204162991
  H        11.5970225282        1.0696144143       -1.3912634812
  H         8.0136595300       -0.6370757514       -0.9661445967
  H        11.2029654338       -1.7515553152       -3.1262215131
  H         9.7257145537       -3.5530739944       -2.0410265255
  H         9.1541420320       -2.7311227155       -3.6610396169
  H         8.1046816006       -2.6663111802       -2.0843666920
  H        10.6552544536        2.2758894332        0.1350865492
  H         8.9746868630        1.8214452440        0.3278509896
  H        10.0162382834        1.7490981419        2.5415430289
  H         9.3177177198        0.0917430369        2.0825564288
  H        10.8908950440        0.2236168108        2.1329463971
  B         6.8279156981       -1.2552871248        1.0110646820
  F         6.5293822724       -1.7911338663       -0.3666599674
  F         8.1053760853       -1.8691659701        1.6054845356
  F         6.8771245787        0.1813254253        0.9818081264
  F         5.6785365579       -1.6884969585        1.8207484136
      24
 i =      112, time =      112.000, E =      -745.8224051449
  N        10.1161805853        0.3540164532       -0.7571842423
  C         9.1800960946       -0.5527329353       -1.2182075223
  N         9.9146312395       -1.4866053307       -1.9486870872
  C        11.1928265510       -1.1993944958       -2.0924866513
  C        11.3687220100        0.0026436611       -1.2870309400
  C        10.0937328689        1.3960742164        0.3325419785
  C        10.1845646264        0.8613334725        1.8433015888
  C         9.2528053725       -2.6937045948       -2.5245895044
  H        11.5741206150        1.0879492299       -1.4697065594
  H         8.0399729802       -0.6442465364       -0.9451050338
  H        11.2532591028       -1.7106462936       -3.1301188669
  H         9.8373050613       -3.5353192004       -2.0286751851
  H         9.2596252372       -2.6980405061       -3.6288288022
  H         8.1912795634       -2.6957142695       -2.0996356697
  H        10.6926256175        2.2560592306        0.1329579255
  H         9.0277883912        1.7988971801        0.3720607933
  H        10.1334839001        1.7630736903        2.4933371868
  H         9.3716843628        0.1424890637        2.0972540673
  H        10.9404286846        0.1792780854        2.1834133830
  B         6.9115361509       -1.2553417016        1.0129142333
  F         6.6153422820       -1.7850293270       -0.3767986516
  F         8.1899457435       -1.8723224082        1.6063736485
  F         6.9605123301        0.1886723697        0.9850651827
  F         5.7588904704       -1.6831127748        1.8187538777
      24
 i =      113, time =      113.000, E =      -745.7822865100
  N        10.1849243183        0.3489021192       -0.7551274581
  C         9.2248592344       -0.5511000017       -1.2123728091
  N         9.9763587399       -1.4955642655       -1.9355970781
  C        11.2450039250       -1.1946478247       -2.1006300822
  C        11.4243948705        0.0106674433       -1.3055090573
  C        10.1618614857        1.3818095263        0.3365636150
  C        10.2452011063        0.8585631042        1.8396884413
  C         9.3339383763       -2.6901496908       -2.5274284852
  H        11.5398535809        1.1096764771       -1.5546795913
  H         8.0732253969       -0.6512630430       -0.9257865614
  H        11.2981826650       -1.6659774202       -3.1332400897
  H         9.9480714619       -3.5246682568       -2.0193881611
  H         9.3664071930       -2.6654812214       -3.6093602738
  H         8.2749521855       -2.7272792117       -2.1159120034
  H        10.7316695282        2.2527230373        0.1228774351
  H         9.0758703533        1.7784067721        0.4121606517
  H        10.2467927890        1.7846932896        2.4522695858
  H         9.4093353043        0.1920727731        2.1108435722
  H        10.9935944429        0.1256340042        2.2357764756
  B         6.9941328009       -1.2566705322        1.0159420467
  F         6.7014377146       -1.7786280757       -0.3868359182
  F         8.2743504958       -1.8750792801        1.6067346470
  F         7.0442045906        0.1964545417        0.9880160092
  F         5.8395408418       -1.6776474427        1.8169619747
      24
 i =      114, time =      114.000, E =      -745.7432950688
  N        10.2520685448        0.3428433779       -0.7524321620
  C         9.2688260861       -0.5497169006       -1.2053690810
  N        10.0337417670       -1.5044271080       -1.9213532766
  C        11.2967341359       -1.1882775677       -2.1095915456
  C        11.4782124376        0.0193080414       -1.3252634333
  C        10.2266204705        1.3663850576        0.3419200482
  C        10.3058175990        0.8554042905        1.8357714127
  C         9.4148114807       -2.6875620646       -2.5283265487
  H        11.4955354486        1.1340703390       -1.6469558780
  H         8.1162945406       -0.6578578081       -0.9092170001
  H        11.3368399432       -1.6199440522       -3.1404846324
  H        10.0559037162       -3.5195306630       -2.0155843144
  H         9.4743664349       -2.6340328266       -3.6098208798
  H         8.3543374081       -2.7608986274       -2.1326748254
  H        10.7723534949        2.2675694288        0.1049310303
  H         9.1224656856        1.7583492620        0.4462521830
  H        10.3532105050        1.8142423988        2.4197347377
  H         9.4283021366        0.2393733034        2.1243952258
  H        11.0385790028        0.0707774985        2.2847140610
  B         7.0757533451       -1.2591316750        1.0201150004
  F         6.7876103081       -1.7718871200       -0.3967516013
  F         8.3585297771       -1.8774482216        1.6065436147
  F         7.1282711596        0.2044952811        0.9906536411
  F         5.9205050284       -1.6722262041        1.8153466610
      24
 i =      115, time =      115.000, E =      -745.7047384923
  N        10.3170022787        0.3357890626       -0.7489777253
  C         9.3125541781       -0.5487209322       -1.1971736739
  N        10.0867512842       -1.5129327792       -1.9058096931
  C        11.3476608488       -1.1801295685       -2.1190744549
  C        11.5302824771        0.0290059064       -1.3464657298
  C        10.2879550804        1.3503994636        0.3483606309
  C        10.3667303143        0.8514637530        1.8323004480
  C         9.4955298292       -2.6863695851       -2.5273285010
  H        11.4424160650        1.1578855116       -1.7460979185
  H         8.1695871885       -0.6638342504       -0.8958727232
  H        11.3686308034       -1.5743118705       -3.1565917779
  H        10.1571617489       -3.5182699606       -2.0192571184
  H         9.5833036740       -2.6045102988       -3.6297491633
  H         8.4290376847       -2.7961787428       -2.1500651962
  H        10.8100346744        2.2955681066        0.0808764106
  H         9.1707242064        1.7373185593        0.4729478161
  H        10.4503344117        1.8483645326        2.3945773099
  H         9.4313914710        0.2863605477        2.1376099121
  H        11.0668633538        0.0210776262        2.3260889985
  B         7.1564801149       -1.2625466917        1.0253590466
  F         6.8739213867       -1.7648580740       -0.4065985090
  F         8.4423720546       -1.8794447554        1.6057886814
  F         7.2127711578        0.2125370969        0.9929306290
  F         6.0018040325       -1.6669603823        1.8138983500
      24
 i =      116, time =      116.000, E =      -745.6647206329
  N        10.3792069786        0.3277686345       -0.7446437030
  C         9.3566430307       -0.5482421444       -1.1877964404
  N        10.1355908973       -1.5208328462       -1.8889013683
  C        11.3973593123       -1.1702210279       -2.1289059224
  C        11.5806534008        0.0402803303       -1.3693726597
  C        10.3460063931        1.3347245921        0.3554845104
  C        10.4275940530        0.8466056413        1.8300963670
  C         9.5760388778       -2.6869108212       -2.5251199424
  H        11.3813209503        1.1765162384       -1.8500978344
  H         8.2316358185       -0.6690499004       -0.8855053744
  H        11.3921623367       -1.5299575370       -3.1842413570
  H        10.2478643721       -3.5198904592       -2.0314906329
  H         9.6924944246       -2.5776702338       -3.6615034090
  H         8.4997678516       -2.8330927469       -2.1685985522
  H        10.8390386118        2.3282556965        0.0535600692
  H         9.2223821371        1.7144432998        0.4910822626
  H        10.5359205079        1.8814015670        2.3745765832
  H         9.4254300081        0.3365708049        2.1490885326
  H        11.0741200245       -0.0196374991        2.3570804052
  B         7.2364041136       -1.2667247641        1.0315563373
  F         6.9604571399       -1.7575995071       -0.4164179174
  F         8.5257941132       -1.8811068741        1.6044961057
  F         7.2977201917        0.2203758592        0.9948529316
  F         6.0834449951       -1.6619351199        1.8126174859
      24
 i =      117, time =      117.000, E =      -745.6241750807
  N        10.4383124413        0.3188894158       -0.7393337632
  C         9.4017785894       -0.5484112147       -1.1772781422
  N        10.1805815880       -1.5279270173       -1.8706321880
  C        11.4452781477       -1.1587389252       -2.1391844106
  C        11.6292727232        0.0535851413       -1.3942998728
  C        10.4008986505        1.3201898016        0.3628297718
  C        10.4876583540        0.8409416535        1.8298523400
  C         9.6561274532       -2.6893973530       -2.5226354801
  H        11.3138602970        1.1861571092       -1.9562000194
  H         8.2991337408       -0.6733880125       -0.8772055487
  H        11.4060660611       -1.4860574585       -3.2223929118
  H        10.3258363664       -3.5241276158       -2.0522755555
  H         9.8002647989       -2.5547393378       -3.6947958000
  H         8.5682404930       -2.8709262877       -2.1889731124
  H        10.8547559637        2.3572348417        0.0263310455
  H         9.2780998852        1.6893491193        0.4997830094
  H        10.6079673568        1.9077099198        2.3579671037
  H         9.4186381174        0.3932119920        2.1572109314
  H        11.0595999011       -0.0502498929        2.3767132226
  B         7.3156452537       -1.2714765267        1.0385476490
  F         7.0472232737       -1.7503031478       -0.4261572612
  F         8.6087292027       -1.8824494409        1.6026825485
  F         7.3831480351        0.2278875559        0.9964461994
  F         6.1654342670       -1.6571995350        1.8115029292
      24
 i =      118, time =      118.000, E =      -745.5848720362
  N        10.4941302468        0.3093239087       -0.7330015868
  C         9.4486316914       -0.5493507455       -1.1657088732
  N        10.2222396361       -1.5340926540       -1.8510592672
  C        11.4908609925       -1.1459682805       -2.1502461981
  C        11.6759044026        0.0692201556       -1.4215034732
  C        10.4527184434        1.3073756859        0.3699504609
  C        10.5460421867        0.8348272761        1.8319924880
  C         9.7354435783       -2.6939234342       -2.5207121393
  H        11.2420801030        1.1843963358       -2.0613864322
  H         8.3673584328       -0.6767901347       -0.8695539917
  H        11.4091105263       -1.4412492132       -3.2668331898
  H        10.3906105753       -3.5315876132       -2.0805969038
  H         9.9049185668       -2.5369811968       -3.7211983941
  H         8.6365674467       -2.9091425245       -2.2120382990
  H        10.8555557333        2.3767740588        0.0017396802
  H         9.3369740785        1.6617867508        0.4988853765
  H        10.6650524631        1.9231728812        2.3438887907
  H         9.4181473886        0.4575281688        2.1607903002
  H        11.0258460695       -0.0717084718        2.3853996136
  B         7.3943618047       -1.2766072960        1.0461391941
  F         7.1343020284       -1.7431334922       -0.4356587032
  F         8.6910958355       -1.8834835229        1.6003675778
  F         7.4690559311        0.2349869834        0.9977022913
  F         6.2477574381       -1.6527589292        1.8105706667
      24
 i =      119, time =      119.000, E =      -745.5472097515
  N        10.5466478103        0.2993012890       -0.7256466760
  C         9.4977562264       -0.5511675577       -1.1531820107
  N        10.2611287473       -1.5393323751       -1.8303611863
  C        11.5335899707       -1.1321829845       -2.1625498485
  C        11.7202403063        0.0873141947       -1.4510794781
  C        10.5015019191        1.2965403936        0.3764412895
  C        10.6018453244        0.8288482055        1.8366101261
  C         9.8134925244       -2.7004397900       -2.5199784139
  H        11.1683308448        1.1703032145       -2.1626771448
  H         8.4311538782       -0.6792077089       -0.8609250363
  H        11.4005866619       -1.3938279322       -3.3118742728
  H        10.4435950994       -3.5439304489       -2.1142614891
  H        10.0053162754       -2.5252075984       -3.7352238410
  H         8.7066438206       -2.9468084702       -2.2386474451
  H        10.8422289457        2.3840165760       -0.0185076050
  H         9.3965443720        1.6320164218        0.4887059747
  H        10.7067345976        1.9254139201        2.3325155014
  H         9.4289150882        0.5291923386        2.1593538577
  H        10.9774503511       -0.0878774937        2.3855463662
  B         7.4727302907       -1.2819237207        1.0541191571
  F         7.2217126076       -1.7361264042       -0.4446873103
  F         8.7728329102       -1.8842464658        1.5976170507
  F         7.5553495412        0.2416728718        0.9986612595
  F         6.3303996287       -1.6485942764        1.8098485152
      24
 i =      120, time =      120.000, E =      -745.5113163150
  N        10.5959640290        0.2890869816       -0.7173244817
  C         9.5494957969       -0.5539654910       -1.1397150175
  N        10.2978424275       -1.5437966158       -1.8088667221
  C        11.5729038923       -1.1175861827       -2.1765180897
  C        11.7618690029        0.1078565003       -1.4830986835
  C        10.5472304655        1.2876422735        0.3819676952
  C        10.6542280736        0.8237682422        1.8434665072
  C         9.8896982476       -2.7087404622       -2.5208741528
  H        11.0950490206        1.1440888743       -2.2577125351
  H         8.4865356427       -0.6804709832       -0.8500553729
  H        11.3806259857       -1.3428941185       -3.3522347123
  H        10.4877529119       -3.5637275818       -2.1501866903
  H        10.1001225729       -2.5197692807       -3.7341735073
  H         8.7795212081       -2.9830309942       -2.2691742765
  H        10.8173311632        2.3786970627       -0.0333472669
  H         9.4530882102        1.6004911424        0.4702136422
  H        10.7341027010        1.9141347595        2.3249429488
  H         9.4535498316        0.6067051774        2.1530790273
  H        10.9199000341       -0.1052395461        2.3811774619
  B         7.5509414080       -1.2872338228        1.0622788633
  F         7.3093434135       -1.7293502656       -0.4530544332
  F         8.8539178869       -1.8847576894        1.5944869792
  F         7.6418671895        0.2479677508        0.9993737148
  F         6.4133286614       -1.6446791148        1.8093580516
      24
 i =      121, time =      121.000, E =      -745.4776717324
  N        10.6423437739        0.2789830872       -0.7081301465
  C         9.6037499463       -0.5578403656       -1.1251950694
  N        10.3329406367       -1.5477954244       -1.7869305824
  C        11.6083814787       -1.1022790067       -2.1924539376
  C        11.8003288637        0.1307493071       -1.5174762777
  C        10.5898996728        1.2803959664        0.3862895296
  C        10.7025872998        0.8203210271        1.8521153799
  C         9.9635528743       -2.7185131053       -2.5236259549
  H        11.0248209103        1.1068295058       -2.3448635316
  H         8.5324000438       -0.6801510005       -0.8366353750
  H        11.3501886131       -1.2878641363       -3.3838690082
  H        10.5268250984       -3.5936714075       -2.1852326038
  H        10.1859938949       -2.5207320007       -3.7178353664
  H         8.8551906818       -3.0170041298       -2.3035273790
  H        10.7848536466        2.3630101224       -0.0424785812
  H         9.5021378755        1.5671721376        0.4449502159
  H        10.7489982126        1.8912555919        2.3232201648
  H         9.4923215759        0.6877918651        2.1425860960
  H        10.8573276841       -0.1309464856        2.3766841766
  B         7.6292176854       -1.2923400249        1.0704198584
  F         7.3971342437       -1.7228047142       -0.4606537240
  F         8.9343206988       -1.8850248761        1.5910265688
  F         7.7284326434        0.2538618783        0.9998420412
  F         6.4964792101       -1.6409731100        1.8091325182
      24
 i =      122, time =      122.000, E =      -745.4450433621
  N        10.6862079263        0.2693257468       -0.6981780274
  C         9.6600227771       -0.5628759997       -1.1093879191
  N        10.3669739668       -1.5517863611       -1.7649013363
  C        11.6395623549       -1.0862831787       -2.2105265625
  C        11.8351388350        0.1558701455       -1.5540429771
  C        10.6294261201        1.2743611690        0.3892805609
  C        10.7467265356        0.8187954345        1.8621292712
  C        10.0346897299       -2.7294764876       -2.5281914368
  H        10.9601578861        1.0603348506       -2.4232023578
  H         8.5709445366       -0.6775363813       -0.8214836572
  H        11.3110719040       -1.2286263708       -3.4046466100
  H        10.5633766203       -3.6352210943       -2.2163212870
  H        10.2605060040       -2.5277196810       -3.6883710699
  H         8.9325958951       -3.0479492563       -2.3416138410
  H        10.7495058380        2.3412249206       -0.0465978993
  H         9.5392969371        1.5320703112        0.4145885632
  H        10.7543061452        1.8609464663        2.3303303216
  H         9.5431471860        0.7697325407        2.1288591785
  H        10.7915596077       -0.1684721290        2.3742257460
  B         7.7077809167       -1.2970472824        1.0783627382
  F         7.4848492096       -1.7164255578       -0.4674240007
  F         9.0140050478       -1.8850753576        1.5873128011
  F         7.8148696612        0.2593537964        1.0000946708
  F         6.5797746101       -1.6374341745        1.8092181287
      24
 i =      123, time =      123.000, E =      -745.4107616975
  N        10.7280777969        0.2604672359       -0.6876019552
  C         9.7175184718       -0.5691234352       -1.0920286928
  N        10.4004172432       -1.5563003537       -1.7432043462
  C        11.6661429053       -1.0695655914       -2.2308256562
  C        11.8658266060        0.1830361732       -1.5926311200
  C        10.6656508592        1.2690431843        0.3909494603
  C        10.7866900647        0.8187675958        1.8732338779
  C        10.1028284471       -2.7415509306       -2.5341987042
  H        10.9032901919        1.0064919491       -2.4921579236
  H         8.6065751901       -0.6718159186       -0.8061401245
  H        11.2655962422       -1.1657071578       -3.4139632858
  H        10.5982098228       -3.6872814469       -2.2417932467
  H        10.3227452823       -2.5397895621       -3.6504815847
  H         9.0094993500       -3.0756582114       -2.3826814840
  H        10.7152430228        2.3191129382       -0.0470944163
  H         9.5621758935        1.4942472940        0.3806964416
  H        10.7533437041        1.8294603397        2.3499145452
  H         9.6022609170        0.8496862767        2.1131821181
  H        10.7223334722       -0.2146708006        2.3723549815
  B         7.7868346882       -1.3011733775        1.0859491717
  F         7.5721275288       -1.7102022927       -0.4733903038
  F         9.0929828229       -1.8849340253        1.5833986730
  F         7.9010445026        0.2644237432        1.0001717087
  F         6.6631001619       -1.6340412924        1.8096498610
      24
 i =      124, time =      124.000, E =      -745.3733688826
  N        10.7685882785        0.2527510282       -0.6765568504
  C         9.7752882232       -0.5765966595       -1.0729074690
  N        10.4337632695       -1.5619398781       -1.7223201872
  C        11.6878878441       -1.0520362388       -2.2533994389
  C        11.8919313078        0.2120468937       -1.6329419674
  C        10.6982445387        1.2640231164        0.3914323020
  C        10.8227293174        0.8193403053        1.8852423469
  C        10.1677680568       -2.7549314068       -2.5408994959
  H        10.8560695808        0.9474571224       -2.5516360634
  H         8.6441419979       -0.6623238610       -0.7921375867
  H        11.2158798845       -1.0998924967       -3.4126146358
  H        10.6299390505       -3.7455835798       -2.2609618478
  H        10.3735341966       -2.5551538598       -3.6120865355
  H         9.0830997570       -3.0998475234       -2.4260574709
  H        10.6851363253        2.3027420915       -0.0455658884
  H         9.5713759182        1.4526495727        0.3453558762
  H        10.7491897320        1.8035888850        2.3854787390
  H         9.6639944110        0.9249489564        2.0969912373
  H        10.6495596315       -0.2616758030        2.3674866969
  B         7.8665733063       -1.3045474476        1.0930309923
  F         7.6587972182       -1.7041154632       -0.4785924298
  F         9.1712773803       -1.8846147884        1.5793095148
  F         7.9869018230        0.2690000699        1.0000805117
  F         6.7463180560       -1.6307771687        1.8104701410
      24
 i =      125, time =      125.000, E =      -745.3344350320
  N        10.8083893594        0.2465143289       -0.6652231993
  C         9.8324267971       -0.5852874698       -1.0518598102
  N        10.4673560466       -1.5692917724       -1.7026449470
  C        11.7045514987       -1.0335766566       -2.2782193997
  C        11.9131007906        0.2427231870       -1.6747154363
  C        10.7268314229        1.2590684654        0.3909432008
  C        10.8550798078        0.8196904606        1.8979994166
  C        10.2293655728       -2.7700061627       -2.5472169422
  H        10.8197504556        0.8853239091       -2.6017248773
  H         8.6876279378       -0.6486627233       -0.7806263043
  H        11.1639320715       -1.0321921980       -3.4028149694
  H        10.6566393365       -3.8043392690       -2.2737977732
  H        10.4151837599       -2.5709652546       -3.5841676437
  H         9.1503673609       -3.1205561676       -2.4705230106
  H        10.6607156844        2.2964443080       -0.0432920537
  H         9.5705727386        1.4062491900        0.3102013660
  H        10.7443025784        1.7874382715        2.4387378374
  H         9.7214218517        0.9934811792        2.0814603675
  H        10.5746555763       -0.3010519481        2.3562899012
  B         7.9471395395       -1.3070234397        1.0994626059
  F         7.7447216329       -1.6981773365       -0.4830353405
  F         9.2488849601       -1.8841465686        1.5750708500
  F         8.0723968845        0.2729980797        0.9998639107
  F         6.8293017802       -1.6276246948        1.8117310525
      24
 i =      126, time =      126.000, E =      -745.2990890211
  N        10.8481130594        0.2420517844       -0.6538095926
  C         9.8882289370       -0.5951683576       -1.0287677388
  N        10.5015511511       -1.5788704955       -1.6845219450
  C        11.7159611323       -1.0140733021       -2.3051704254
  C        11.9290234772        0.2748555568       -1.7175909447
  C        10.7509943480        1.2542166556        0.3897193714
  C        10.8839896490        0.8194415354        1.9114451185
  C        10.2874653403       -2.7872012990       -2.5520389853
  H        10.7950388105        0.8221137944       -2.6426607773
  H         8.7394498702       -0.6306564328       -0.7722171013
  H        11.1112583354       -0.9639819678       -3.3877184409
  H        10.6766216810       -3.8580689784       -2.2806336336
  H        10.4506964882       -2.5840149206       -3.5776461581
  H         9.2087957622       -3.1380335380       -2.5150793673
  H        10.6419809278        2.3012940684       -0.0404410829
  H         9.5649551169        1.3550718956        0.2770219356
  H        10.7404755482        1.7803581725        2.5086588955
  H         9.7679717938        1.0543757759        2.0672796453
  H        10.5002659733       -0.3260255960        2.3368733132
  B         8.0285991104       -1.3084943222        1.1050993560
  F         7.8297603781       -1.6924834725       -0.4867497980
  F         9.3258753489       -1.8835709752        1.5706821622
  F         8.1574880069        0.2763081068        0.9995792013
  F         6.9119241508       -1.6245871168        1.8134667045
      24
 i =      127, time =      127.000, E =      -745.2706753915
  N        10.8882945198        0.2396034720       -0.6425343009
  C         9.9422597355       -0.6062039793       -1.0036529000
  N        10.5365701965       -1.5910884353       -1.6682886859
  C        11.7220170785       -0.9934758106       -2.3341301937
  C        11.9394556213        0.3082697104       -1.7612389907
  C        10.7704191557        1.2497536872        0.3879989211
  C        10.9094983822        0.8186679497        1.9256599568
  C        10.3418723460       -2.8067765470       -2.5548028790
  H        10.7819699645        0.7598499676       -2.6746645175
  H         8.8003924552       -0.6083667923       -0.7669237736
  H        11.0585150660       -0.8971605222       -3.3709920800
  H        10.6889534599       -3.9027801588       -2.2820383606
  H        10.4821256207       -2.5924019495       -3.5970556108
  H         9.2570336300       -3.1521803300       -2.5582514790
  H        10.6283765884        2.3151260668       -0.0361015172
  H         9.5601069155        1.2998580225        0.2475409600
  H        10.7389093936        1.7774611545        2.5909207433
  H         9.7994528602        1.1078266984        2.0546745892
  H        10.4297096790       -0.3325237753        2.3088165154
  B         8.1109455072       -1.3089042412        1.1097932135
  F         7.9139088391       -1.6871679092       -0.4897312145
  F         9.4023433806       -1.8829210833        1.5661211896
  F         8.2421350030        0.2788206265        0.9992508858
  F         6.9940859836       -1.6216651175        1.8157066597
      24
 i =      128, time =      128.000, E =      -745.2467470109
  N        10.9293393079        0.2393241623       -0.6316104930
  C         9.9944132353       -0.6183700632       -0.9767351370
  N        10.5725619603       -1.6061570123       -1.6542375963
  C        11.7226559098       -0.9717753612       -2.3649346973
  C        11.9442541978        0.3427948383       -1.8053424011
  C        10.7849533246        1.2461034105        0.3860313423
  C        10.9314171441        0.8176841916        1.9407923205
  C        10.3923944620       -2.8286561333       -2.5558780170
  H        10.7798928645        0.7007722565       -2.6978576684
  H         8.8693971715       -0.5820282840       -0.7641734467
  H        11.0060467450       -0.8338995445       -3.3562929781
  H        10.6938167592       -3.9363390043       -2.2784148404
  H        10.5097303508       -2.5966793583       -3.6363033242
  H         9.2949091889       -3.1624834388       -2.5991435049
  H        10.6192606815        2.3337084633       -0.0289643733
  H         9.5607878282        1.2426597746        0.2230585148
  H        10.7399895061        1.7723814205        2.6793550914
  H         9.8152410872        1.1549839845        2.0436450880
  H        10.3665367060       -0.3186459386        2.2729751327
  B         8.1940837493       -1.3082611167        1.1133967983
  F         7.9971264395       -1.6824165910       -0.4919195117
  F         9.4783576991       -1.8822369849        1.5613639376
  F         8.3262603868        0.2804474528        0.9989342989
  F         7.0757431907       -1.6188459027        1.8184763269
      24
 i =      129, time =      129.000, E =      -745.2245530550
  N        10.9715229431        0.2412684335       -0.6212775321
  C        10.0449545817       -0.6316211092       -0.9482808855
  N        10.6096194157       -1.6240556660       -1.6425360887
  C        11.7178346950       -0.9489731870       -2.3973737560
  C        11.9433544948        0.3782180841       -1.8495590550
  C        10.7945716342        1.2437153858        0.3840904049
  C        10.9493804059        0.8168631672        1.9569300933
  C        10.4388234016       -2.8524630248       -2.5562026881
  H        10.7874491078        0.6472002241       -2.7122858295
  H         8.9433216321       -0.5514858452       -0.7628184795
  H        10.9535672774       -0.7764439705       -3.3469445691
  H        10.6921720769       -3.9588529036       -2.2699137469
  H        10.5327324364       -2.5993219259       -3.6830685020
  H         9.3238879306       -3.1681891788       -2.6364174197
  H        10.6139731310        2.3523963602       -0.0180445183
  H         9.5705079380        1.1860551001        0.2048960557
  H        10.7432828832        1.7596937218        2.7674879183
  H         9.8183851811        1.1972015128        2.0345050686
  H        10.3142400189       -0.2843101534        2.2314118006
  B         8.2778343360       -1.3066411159        1.1157841601
  F         8.0792884445       -1.6784291854       -0.4932816899
  F         9.5540275402       -1.8815632143        1.5563655909
  F         8.4097403203        0.2811070120        0.9987022609
  F         7.1568726023       -1.6161289378        1.8217734905
      24
 i =      130, time =      130.000, E =      -745.2041003486
  N        11.0149343973        0.2453608899       -0.6117725450
  C        10.0943960917       -0.6459200327       -0.9186754158
  N        10.6477162493       -1.6445719560       -1.6332269839
  C        11.7075337242       -0.9251167318       -2.4312773735
  C        11.9367753504        0.4143144296       -1.8936412622
  C        10.7994031275        1.2429791561        0.3824644551
  C        10.9629518334        0.8165759756        1.9740376161
  C        10.4808416196       -2.8777155447       -2.5567130852
  H        10.8024021382        0.6016782105       -2.7183626258
  H         9.0172266479       -0.5165578977       -0.7614730831
  H        10.9005754659       -0.7269046586       -3.3455785197
  H        10.6854083348       -3.9724184798       -2.2564408220
  H        10.5509559459       -2.6032427008       -3.7252469104
  H         9.3461392510       -3.1686052923       -2.6693285529
  H        10.6118182839        2.3675411938       -0.0029744557
  H         9.5913438225        1.1327268309        0.1938979918
  H        10.7478686228        1.7359559299        2.8496012560
  H         9.8138004469        1.2354080790        2.0278111365
  H        10.2757281168       -0.2311072060        2.1868696802
  B         8.3619534053       -1.3041867264        1.1168656454
  F         8.1603694251       -1.6753713504       -0.4937940558
  F         9.6294662408       -1.8809389580        1.5510732196
  F         8.4923933517        0.2807345367        0.9985858465
  F         7.2374913351       -1.6135123991        1.8255734938
      24
 i =      131, time =      131.000, E =      -745.1856451997
  N        11.0595790372        0.2514271471       -0.6033386602
  C        10.1434180095       -0.6612332904       -0.8884443760
  N        10.6867928187       -1.6673524596       -1.6262956747
  C        11.6917342774       -0.9003127435       -2.4664160606
  C        11.9246256938        0.4507693596       -1.9372242468
  C        10.7997802234        1.2441856689        0.3814338595
  C        10.9717837831        0.8172166182        1.9919863982
  C        10.5181023895       -2.9038295696       -2.5580930113
  H        10.8213608929        0.5671356300       -2.7168760735
  H         9.0854510465       -0.4772219844       -0.7589396032
  H        10.8467795515       -0.6874176148       -3.3538765176
  H        10.6749713003       -3.9808990841       -2.2377058795
  H        10.5646315317       -2.6108607643       -3.7544643656
  H         9.3642004931       -3.1632480579       -2.6969332720
  H        10.6120753038        2.3769038423        0.0159488160
  H         9.6237349942        1.0856659417        0.1903352066
  H        10.7527667357        1.6997040635        2.9213051173
  H         9.8066538032        1.2708637475        2.0243798621
  H        10.2529145227       -0.1625918848        2.1429170154
  B         8.4461645865       -1.3010895992        1.1166106104
  F         8.2403158806       -1.6733962091       -0.4934041827
  F         9.7047538010       -1.8803831871        1.5454505527
  F         8.5739756855        0.2792694488        0.9986347500
  F         7.3176645867       -1.6109848293        1.8298256601
      24
 i =      132, time =      132.000, E =      -745.1692418847
  N        11.1053322297        0.2592097026       -0.5962089598
  C        10.1926675441       -0.6775229294       -0.8580102280
  N        10.7267191670       -1.6919140261       -1.6216986435
  C        11.6704753368       -0.8746618884       -2.5025965436
  C        11.9071491592        0.4872465364       -1.9800602095
  C        10.7962944987        1.2475159340        0.3812490458
  C        10.9757621913        0.8192644830        2.0106024950
  C        10.5503186135       -2.9301174949       -2.5607047785
  H        10.8394441328        0.5466011850       -2.7093322210
  H         9.1440603791       -0.4330745542       -0.7547368881
  H        10.7921292310       -0.6598928750       -3.3723800590
  H        10.6620096385       -3.9891640536       -2.2133691393
  H        10.5744438259       -2.6239608419       -3.7661401848
  H         9.3802226980       -3.1520550728       -2.7185155352
  H        10.6139245810        2.3797192166        0.0379361861
  H         9.6658987393        1.0473909817        0.1938700236
  H        10.7572611327        1.6509644962        2.9798203539
  H         9.8012576363        1.3045994906        2.0250640425
  H        10.2452365266       -0.0851870397        2.1031580348
  B         8.5301729975       -1.2975624600        1.1150682123
  F         8.3189946569       -1.6726304090       -0.4921009416
  F         9.7799212056       -1.8799154173        1.5394508878
  F         8.6541905291        0.2766402870        0.9989198289
  F         7.3974504493       -1.6085414232        1.8344473074
      24
 i =      133, time =      133.000, E =      -745.1530303402
  N        11.1519817759        0.2684052744       -0.5905748942
  C        10.2424654508       -0.6946619098       -0.8278288968
  N        10.7673709138       -1.7176419316       -1.6193657052
  C        11.6438418677       -0.8482740808       -2.5395838472
  C        11.8847619621        0.5233398937       -2.0217192668
  C        10.7898693916        1.2530543583        0.3821255026
  C        10.9751192273        0.8233693762        2.0296459963
  C        10.5773086237       -2.9560434976       -2.5646247604
  H        10.8500323760        0.5430753297       -2.6981403481
  H         9.1933218247       -0.3849807360       -0.7493374897
  H        10.7373268515       -0.6455317808       -3.4004029406
  H        10.6471512609       -4.0015356833       -2.1832695374
  H        10.5815035676       -2.6435496828       -3.7590849216
  H         9.3955320312       -3.1353544070       -2.7336586995
  H        10.6165190515        2.3768870871        0.0618459614
  H         9.7132794346        1.0195884769        0.2032327612
  H        10.7610466745        1.5913451586        3.0240831701
  H         9.8007344024        1.3380934245        2.0304620076
  H        10.2485464231       -0.0090561745        2.0712215695
  B         8.6136680218       -1.2938063156        1.1123568525
  F         8.3963550340       -1.6731556842       -0.4899072181
  F         9.8550060323       -1.8795499738        1.5330737859
  F         8.7326723391        0.2727635412        0.9994754281
  F         7.4769305216       -1.6061895082        1.8393337769
      24
 i =      134, time =      134.000, E =      -745.1352518115
  N        11.1992851207        0.2787040909       -0.5865456919
  C        10.2927834894       -0.7123278689       -0.7983219982
  N        10.8085814042       -1.7438972406       -1.6192259041
  C        11.6118667984       -0.8213465103       -2.5771671405
  C        11.8579429896        0.5586676241       -2.0618920549
  C        10.7818214686        1.2608215455        0.3842381229
  C        10.9704882755        0.8303736076        2.0487993831
  C        10.5989884817       -2.9813253669       -2.5696338561
  H        10.8451830360        0.5589248476       -2.6866275509
  H         9.2376848958       -0.3347526943       -0.7437883254
  H        10.6839526587       -0.6445012755       -3.4360176416
  H        10.6303633180       -4.0201002625       -2.1479010759
  H        10.5871920316       -2.6697606574       -3.7350048372
  H         9.4105569333       -3.1139724837       -2.7418745452
  H        10.6190003658        2.3709772265        0.0859360826
  H         9.7578473259        1.0024244413        0.2160643411
  H        10.7643415278        1.5236446567        3.0549436434
  H         9.8068861336        1.3729129236        2.0408817623
  H        10.2546125612        0.0520830950        2.0496632528
  B         8.6963424938       -1.2899882692        1.1086380878
  F         8.4723193094       -1.6750521225       -0.4868042754
  F         9.9300280901       -1.8792866610        1.5264149109
  F         8.8090382649        0.2675371385        1.0003639726
  F         7.5561930042       -1.6039327706        1.8443710353
      24
 i =      135, time =      135.000, E =      -745.1187833671
  N        11.2468795705        0.2898143463       -0.5841280328
  C        10.3434163849       -0.7300477102       -0.7698354985
  N        10.8502118515       -1.7700717337       -1.6212270503
  C        11.5745613285       -0.7940627793       -2.6151293526
  C        11.8271476181        0.5928445534       -2.1002576311
  C        10.7737873741        1.2708206186        0.3877138094
  C        10.9627119793        0.8410497439        2.0677138822
  C        10.6154212170       -3.0059255971       -2.5751236330
  H        10.8171616182        0.5953281350       -2.6782956054
  H         9.2830440061       -0.2856039742       -0.7392059571
  H        10.6338665618       -0.6559060175       -3.4766505699
  H        10.6113246517       -4.0438356548       -2.1093800051
  H        10.5930534664       -2.7019512524       -3.6988450498
  H         9.4249047130       -3.0890783736       -2.7426643452
  H        10.6204435498        2.3658669749        0.1083019417
  H         9.7891186871        0.9946640827        0.2287378010
  H        10.7677165452        1.4518813618        3.0758637329
  H         9.8202715542        1.4101992140        2.0562305921
  H        10.2537799409        0.0844738310        2.0394606086
  B         8.7778782449       -1.2862407799        1.1040935522
  F         8.5467492571       -1.6783808890       -0.4827789791
  F        10.0049880241       -1.8791325308        1.5196269996
  F         8.8828379436        0.2608353481        1.0016733343
  F         7.6353069907       -1.6017856755        1.8494428794
      24
 i =      136, time =      136.000, E =      -745.1086895374
  N        11.2943933847        0.3014990469       -0.5831945767
  C        10.3941786926       -0.7473151205       -0.7428861378
  N        10.8921163414       -1.7955528678       -1.6253115170
  C        11.5320585034       -0.7665961343       -2.6532310179
  C        11.7927520243        0.6255270968       -2.1367446620
  C        10.7673627278        1.2830277481        0.3925883341
  C        10.9522848042        0.8555278842        2.0860142895
  C        10.6267222672       -3.0301370774       -2.5800900265
  H        10.7614606342        0.6525637532       -2.6750654144
  H         9.3345395944       -0.2408513428       -0.7366159315
  H        10.5891017447       -0.6780528204       -3.5193871210
  H        10.5896676282       -4.0693174471       -2.0705542850
  H        10.6005257861       -2.7386418547       -3.6592396588
  H         9.4376523521       -3.0616172974       -2.7357737757
  H        10.6201222710        2.3660866369        0.1275135989
  H         9.7978222471        0.9946793648        0.2369117254
  H        10.7720318759        1.3811346587        3.0931893976
  H         9.8404593472        1.4509665907        2.0760855099
  H        10.2423167490        0.0822098180        2.0408465237
  B         8.8579359902       -1.2826901230        1.0988936534
  F         8.6195629864       -1.6831241593       -0.4778204166
  F        10.0798967572       -1.8791250389        1.5128417789
  F         8.9534985287        0.2524674646        1.0034832757
  F         7.7143425801       -1.5997791202        1.8544574327
      24
 i =      137, time =      137.000, E =      -745.1038843275
  N        11.3414147798        0.3135974276       -0.5835138204
  C        10.4450138857       -0.7636887071       -0.7179485543
  N        10.9341921656       -1.8198273949       -1.6314579601
  C        11.4843589817       -0.7391441431       -2.6912181817
  C        11.7546188193        0.6563955806       -2.1714623765
  C        10.7635037337        1.2973075496        0.3987323299
  C        10.9390017068        0.8730046865        2.1031731437
  C        10.6330120600       -3.0543832072       -2.5832187637
  H        10.6794563563        0.7294035871       -2.6758781376
  H         9.3950727057       -0.2036154032       -0.7369638567
  H        10.5513909338       -0.7087475181       -3.5616901029
  H        10.5651923309       -4.0926451576       -2.0348865783
  H        10.6107232158       -2.7772639825       -3.6280493895
  H         9.4475584128       -3.0325699502       -2.7212234907
  H        10.6177836017        2.3757066511        0.1425270617
  H         9.7828503331        1.0029020307        0.2367332313
  H        10.7782153196        1.3167281388        3.1156116778
  H         9.8662192953        1.4953626442        2.0998971143
  H        10.2268261142        0.0514097020        2.0545094355
  B         8.9361852257       -1.2794935020        1.0931752190
  F         8.6907355800       -1.6892262894       -0.4718772579
  F        10.1546512039       -1.8793031231        1.5061710712
  F         9.0203907123        0.2421214469        1.0058385963
  F         7.7933640524       -1.5979460769        1.8593535374
      24
 i =      138, time =      138.000, E =      -745.1023756322
  N        11.3875183016        0.3260054887       -0.5847904421
  C        10.4959589995       -0.7787698255       -0.6955229272
  N        10.9763168506       -1.8424590721       -1.6396644768
  C        11.4316090827       -0.7118357981       -2.7287670485
  C        11.7122713811        0.6852173201       -2.2047999766
  C        10.7622795575        1.3134264929        0.4058154896
  C        10.9223322155        0.8922511608        2.1186090090
  C        10.6344004052       -3.0789073576       -2.5832126830
  H        10.5789254383        0.8233400451       -2.6773253954
  H         9.4653489704       -0.1763674368       -0.7410912559
  H        10.5215473980       -0.7453244341       -3.6014939013
  H        10.5382049105       -4.1110162912       -2.0051851165
  H        10.6241918025       -2.8157293854       -3.6170799817
  H         9.4534965043       -3.0029834041       -2.6993778121
  H        10.6138409452        2.3968862078        0.1529747957
  H         9.7527433040        1.0232558849        0.2253018885
  H        10.7873925451        1.2626088662        3.1515198087
  H         9.8953464359        1.5432750387        2.1268469924
  H        10.2191329351        0.0056315765        2.0821353432
  B         9.0123020064       -1.2768448061        1.0870438489
  F         8.7602938187       -1.6966309359       -0.4648567753
  F        10.2291316559       -1.8796989576        1.4996644015
  F         9.0828727597        0.2293545570        1.0088186615
  F         7.8724119915       -1.5963258689        1.8640946356
      24
 i =      139, time =      139.000, E =      -745.1053995171
  N        11.4324364377        0.3386746303       -0.5867088010
  C        10.5470700229       -0.7922076152       -0.6762119150
  N        11.0184000500       -1.8630640439       -1.6499398084
  C        11.3740029864       -0.6848224880       -2.7655134499
  C        11.6650232244        0.7119157898       -2.2370257663
  C        10.7631906290        1.3312252928        0.4133682070
  C        10.9018817428        0.9123283090        2.1321793931
  C        10.6309708449       -3.1037163675       -2.5794240884
  H        10.4708589923        0.9305938577       -2.6756361049
  H         9.5441701266       -0.1606210790       -0.7496572526
  H        10.4994996641       -0.7852602010       -3.6378787902
  H        10.5096203055       -4.1230942600       -1.9832250430
  H        10.6406845357       -2.8534771202       -3.6314102949
  H         9.4549075807       -2.9734061303       -2.6708814840
  H        10.6094573049        2.4288450747        0.1594765829
  H         9.7193397910        1.0608907093        0.2011456403
  H        10.8011231350        1.2196615848        3.2045383097
  H         9.9245175198        1.5939853801        2.1558461548
  H        10.2287389994       -0.0410356879        2.1253075879
  B         9.0859877808       -1.2749316639        1.0805902988
  F         8.8283252457       -1.7053145499       -0.4566968059
  F        10.3032460109       -1.8803706995        1.4932507119
  F         9.1408806153        0.2137674089        1.0125178375
  F         7.9514924402       -1.5949858586        1.8686939011
      24
 i =      140, time =      140.000, E =      -745.1118483347
  N        11.4759501927        0.3515940210       -0.5889896190
  C        10.5984263858       -0.8037470278       -0.6605309966
  N        11.0603083203       -1.8813698456       -1.6622918426
  C        11.3117904865       -0.6583047315       -2.8009539983
  C        11.6123461924        0.7364986990       -2.2684074926
  C        10.7655639306        1.3507217246        0.4208797935
  C        10.8776132683        0.9327857267        2.1444555715
  C        10.6228112559       -3.1284822211       -2.5722089099
  H        10.3656432047        1.0465856530       -2.6681408260
  H         9.6284760589       -0.1565244728       -0.7628783658
  H        10.4839815996       -0.8260730038       -3.6708343542
  H        10.4801498851       -4.1293583596       -1.9694349968
  H        10.6588404154       -2.8930054023       -3.6654523326
  H         9.4522238491       -2.9442641375       -2.6369080250
  H        10.6064076968        2.4684549217        0.1635307174
  H         9.6913911086        1.1191579655        0.1643470596
  H        10.8210121538        1.1861833597        3.2704146821
  H         9.9501976898        1.6467707576        2.1862647142
  H        10.2593971448       -0.0782166284        2.1838249201
  B         9.1570075974       -1.2738746696        1.0739156253
  F         8.8950557734       -1.7153057743       -0.4473636763
  F        10.3769508363       -1.8813669123        1.4868079845
  F         9.1947104270        0.1951793406        1.0169008034
  F         8.0305993929       -1.5940076849        1.8732116077
      24
 i =      141, time =      141.000, E =      -745.1168716843
  N        11.5180697842        0.3648061502       -0.5913771025
  C        10.6500126355       -0.8132548554       -0.6488837087
  N        11.1019588638       -1.8972267980       -1.6767093392
  C        11.2454564989       -0.6324414667       -2.8345584076
  C        11.5538340119        0.7590498250       -2.2989645986
  C        10.7687295980        1.3720450445        0.4278857832
  C        10.8498567525        0.9534833950        2.1564849067
  C        10.6100714496       -3.1525216753       -2.5626009174
  H        10.2716086825        1.1662775612       -2.6535786642
  H         9.7135534738       -0.1628868400       -0.7805843191
  H        10.4721677577       -0.8657272426       -3.7016896984
  H        10.4505396403       -4.1319770877       -1.9627169677
  H        10.6761599361       -2.9373453068       -3.7066698111
  H         9.4464516281       -2.9162454674       -2.5992925489
  H        10.6068926459        2.5118009198        0.1669356476
  H         9.6732920511        1.1972701579        0.1164634974
  H        10.8478336279        1.1604356053        3.3400280068
  H         9.9688824375        1.7008181646        2.2177018220
  H        10.3095402903       -0.0997615129        2.2558997862
  B         9.2252037016       -1.2737138961        1.0671587687
  F         8.9605623335       -1.7267318257       -0.4368556703
  F        10.4502620360       -1.8826965963        1.4802062777
  F         9.2443314593        0.1738417759        1.0218130215
  F         8.1097007497       -1.5934886197        1.8777325753
      24
 i =      142, time =      142.000, E =      -745.1165544489
  N        11.5588225538        0.3784293916       -0.5936386689
  C        10.7016954022       -0.8207058987       -0.6416105038
  N        11.1432029610       -1.9105670404       -1.6931762581
  C        11.1756333380       -0.6074028539       -2.8657465105
  C        11.4893604452        0.7797057710       -2.3286553784
  C        10.7721065887        1.3953148465        0.4340284483
  C        10.8191695771        0.9744904423        2.1693319003
  C        10.5929530401       -3.1751113933       -2.5517375613
  H        10.1947343708        1.2855049650       -2.6318105673
  H         9.7935325660       -0.1776008488       -0.8026362488
  H        10.4602683666       -0.9029527533       -3.7328195206
  H        10.4216149597       -4.1344889512       -1.9606527018
  H        10.6895929581       -2.9890379360       -3.7426429998
  H         9.4388563572       -2.8898338735       -2.5596968002
  H        10.6129710856        2.5551905285        0.1715314189
  H         9.6659125422        1.2906447523        0.0609811898
  H        10.8810807780        1.1420957011        3.4040234870
  H         9.9776593678        1.7547486044        2.2499530716
  H        10.3728866172       -0.1039026223        2.3376506859
  B         9.2905288914       -1.2744875893        1.0605009174
  F         9.0246477930       -1.7397958556       -0.4253022091
  F        10.5232534661       -1.8843456867        1.4733148514
  F         9.2901909513        0.1500101824        1.0270116900
  F         8.1887075983       -1.5935479540        1.8823799583
      24
 i =      143, time =      143.000, E =      -745.1121825983
  N        11.5984002717        0.3926783544       -0.5955530058
  C        10.7531853947       -0.8261886464       -0.6389399473
  N        11.1839491362       -1.9213974203       -1.7116723005
  C        11.1029963631       -0.5833343020       -2.8941056715
  C        11.4189161660        0.7985903755       -2.3573952249
  C        10.7752620569        1.4205188805        0.4390830652
  C        10.7861667715        0.9960959795        2.1837736363
  C        10.5717008924       -3.1956089240       -2.5405372771
  H        10.1388707940        1.4003042985       -2.6033985174
  H         9.8623143079       -0.1982850945       -0.8293528812
  H        10.4445949161       -0.9369450574       -3.7665355872
  H        10.3937566801       -4.1410655969       -1.9600529290
  H        10.6960852236       -3.0487374359       -3.7642299233
  H         9.4305736235       -2.8656317182       -2.5201383570
  H        10.6263127713        2.5960258352        0.1788982451
  H         9.6679046296        1.3922252595        0.0019595248
  H        10.9185396849        1.1321571997        3.4555508271
  H         9.9749908617        1.8069251573        2.2834643951
  H        10.4411494594       -0.0923488689        2.4238990749
  B         9.3530633889       -1.2763637356        1.0541316621
  F         9.0870926251       -1.7545843003       -0.4129220686
  F        10.5960166907       -1.8862922921        1.4660146117
  F         9.3331262109        0.1238550310        1.0322614088
  F         8.2675308394       -1.5943098776        1.8873114995
      24
 i =      144, time =      144.000, E =      -745.1051949244
  N        11.6368925749        0.4078414404       -0.5969230656
  C        10.8039536750       -0.8299160313       -0.6409431601
  N        11.2240468233       -1.9298203013       -1.7321640079
  C        11.0281809114       -0.5602944049       -2.9194142246
  C        11.3425837385        0.8158120506       -2.3849702978
  C        10.7779058699        1.4475219096        0.4429477388
  C        10.7514805802        1.0187546980        2.2002287851
  C        10.5465980804       -3.2134920083       -2.5295880931
  H        10.1064523579        1.5075474211       -2.5695601860
  H         9.9156989432       -0.2228809202       -0.8618231496
  H        10.4224943008       -0.9675475641       -3.8043071571
  H        10.3672312774       -4.1552002014       -1.9578125822
  H        10.6931797117       -3.1157987858       -3.7662760682
  H         9.4222638576       -2.8444466840       -2.4820618840
  H        10.6478796680        2.6329132545        0.1904526494
  H         9.6770794711        1.4941840819       -0.0563467102
  H        10.9573202153        1.1325107729        3.4905845707
  H         9.9608334649        1.8551079245        2.3182451718
  H        10.5055165453       -0.0691676956        2.5093573030
  B         9.4130249389       -1.2797186869        1.0482207843
  F         9.1479807371       -1.7709571633       -0.3997492541
  F        10.6685550661       -1.8884710084        1.4582610395
  F         9.3732996946        0.0961825912        1.0372187319
  F         8.3460634588       -1.5958855046        1.8926970432
      24
 i =      145, time =      145.000, E =      -745.1004413867
  N        11.6743187841        0.4242095879       -0.5976664750
  C        10.8533539029       -0.8322025955       -0.6474858457
  N        11.2633956763       -1.9359818496       -1.7545952153
  C        10.9517320051       -0.5382506755       -2.9417997236
  C        11.2605154985        0.8314911556       -2.4113417155
  C        10.7798305195        1.4761861004        0.4456447840
  C        10.7155441554        1.0428956639        2.2188567694
  C        10.5179978040       -3.2284855625       -2.5191342642
  H        10.0989464109        1.6043682292       -2.5322301788
  H         9.9530796149       -0.2505798321       -0.9007862572
  H        10.3931257191       -0.9939226344       -3.8453407929
  H        10.3425480421       -4.1783051181       -1.9518207508
  H        10.6793100464       -3.1886381126       -3.7470082792
  H         9.4140070597       -2.8268397756       -2.4468812769
  H        10.6779561688        2.6653871956        0.2073242977
  H         9.6916570788        1.5893833255       -0.1098729978
  H        10.9943094159        1.1455774272        3.5072647317
  H         9.9361775503        1.8965706302        2.3545258067
  H        10.5580754908       -0.0391308348        2.5893655619
  B         9.4707518816       -1.2850705500        1.0429224892
  F         9.2076434435       -1.7886270775       -0.3857318784
  F        10.7407779767       -1.8908033795        1.4500874751
  F         9.4115061100        0.0677985843        1.0416383510
  F         8.4241446672       -1.5983939513        1.8987155112
      24
 i =      146, time =      146.000, E =      -745.0995182476
  N        11.7102399895        0.4419174206       -0.5978587098
  C        10.9008492723       -0.8332484793       -0.6583670682
  N        11.3017325116       -1.9400499732       -1.7788596209
  C        10.8740728736       -0.5170857702       -2.9617480292
  C        11.1731103942        0.8457073981       -2.4365483554
  C        10.7808672707        1.5063636813        0.4473038046
  C        10.6787428636        1.0688501202        2.2397343012
  C        10.4862152634       -3.2406967544       -2.5090714123
  H        10.1160657112        1.6883900882       -2.4931297121
  H         9.9773848057       -0.2817181780       -0.9444403926
  H        10.3567968814       -1.0146583003       -3.8870926783
  H        10.3200995708       -4.2087837741       -1.9415142371
  H        10.6539636616       -3.2650325491       -3.7077413170
  H         9.4052032701       -2.8128911391       -2.4152013452
  H        10.7164250679        2.6937596864        0.2301177590
  H         9.7103851961        1.6723727777       -0.1554614467
  H        11.0267032091        1.1738114972        3.5051665475
  H         9.9023356832        1.9290883859        2.3920491828
  H        10.5927383238       -0.0060958909        2.6602794374
  B         9.5266198896       -1.2929531425        1.0383568480
  F         9.2661074255       -1.8075456526       -0.3707441086
  F        10.8125372533       -1.8932679950        1.4416037379
  F         9.4476589711        0.0391174754        1.0452195003
  F         8.5016073222       -1.6019987835        1.9055661141
      24
 i =      147, time =      147.000, E =      -745.1019565303
  N        11.7441435418        0.4609412468       -0.5976456323
  C        10.9459641535       -0.8330516054       -0.6734607074
  N        11.3388574953       -1.9422072601       -1.8048239515
  C        10.7955524922       -0.4966433963       -2.9798219362
  C        11.0809702546        0.8584593431       -2.4605940278
  C        10.7808559508        1.5378437871        0.4481030539
  C        10.6413621793        1.0968138046        2.2629135927
  C        10.4515905015       -3.2505454930       -2.4989477616
  H        10.1551433963        1.7580763261       -2.4542131945
  H         9.9936367706       -0.3168978986       -0.9894751320
  H        10.3148035999       -1.0280638357       -3.9260119777
  H        10.3002515366       -4.2423327655       -1.9276164355
  H        10.6179630680       -3.3426266288       -3.6533171770
  H         9.3945510125       -2.8022262273       -2.3872006651
  H        10.7622082157        2.7189573879        0.2588480742
  H         9.7321610944        1.7396039559       -0.1908938626
  H        11.0523398329        1.2191542535        3.4845350038
  H         9.8601866430        1.9509942870        2.4303540966
  H        10.6053192705        0.0278292024        2.7193646981
  B         9.5810407357       -1.3038837544        1.0345917407
  F         9.3230023382       -1.8280670552       -0.3547783419
  F        10.8836229506       -1.8958557635        1.4329605252
  F         9.4823338199        0.0110780225        1.0477102557
  F         8.5782677575       -1.6068458803        1.9134322329
      24
 i =      148, time =      148.000, E =      -745.1040988591
  N        11.7754702729        0.4811629059       -0.5971673272
  C        10.9883005372       -0.8315411943       -0.6926647562
  N        11.3744443963       -1.9426532547       -1.8323492776
  C        10.7164847976       -0.4766623934       -2.9965786245
  C        10.9848890177        0.8696100876       -2.4836104107
  C        10.7796589916        1.5704270883        0.4482821856
  C        10.6036493158        1.1268163345        2.2883083086
  C        10.4145132997       -3.2585903545       -2.4880155068
  H        10.2104596581        1.8139839082       -2.4172240185
  H        10.0075091706       -0.3566161847       -1.0314944372
  H        10.2682372317       -1.0325262204       -3.9589098091
  H        10.2833259433       -4.2738914618       -1.9113703407
  H        10.5735056400       -3.4192677503       -3.5920548071
  H         9.3803688470       -2.7941912490       -2.3626548647
  H        10.8137372306        2.7420277346        0.2932230054
  H         9.7559662053        1.7892221242       -0.2145409889
  H        11.0694481207        1.2829017088        3.4462223769
  H         9.8104534798        1.9617207977        2.4687475430
  H        10.5934153755        0.0615406985        2.7650593120
  B         9.6344723244       -1.3182789539        1.0316676688
  F         9.3784759695       -1.8501943343       -0.3381264713
  F        10.9537779011       -1.8985245742        1.4242682183
  F         9.5156007395       -0.0158249585        1.0488681456
  F         8.6539362853       -1.6130744748        1.9224562780
      24
 i =      149, time =      149.000, E =      -745.1063727957
  N        11.8036457615        0.5023745657       -0.5965228076
  C        11.0275742332       -0.8286600087       -0.7157740922
  N        11.4081334406       -1.9415827567       -1.8613166214
  C        10.6371490670       -0.4568766332       -3.0125051654
  C        10.8858581166        0.8787955193       -2.5057942664
  C        10.7771762110        1.6038029513        0.4481384869
  C        10.5657921450        1.1588012317        2.3156615554
  C        10.3753342894       -3.2653319320       -2.4753529003
  H        10.2734180102        1.8598332399       -2.3835793033
  H        10.0236545146       -0.4006230542       -1.0666438972
  H        10.2183995994       -1.0270125491       -3.9833052698
  H        10.2690604103       -4.2986196437       -1.8936779228
  H        10.5233149256       -3.4938931718       -3.5352118047
  H         9.3608377526       -2.7877441453       -2.3406148082
  H        10.8684817816        2.7641884761        0.3325525416
  H         9.7809745827        1.8210390029       -0.2257944671
  H        11.0771325152        1.3651329706        3.3919135151
  H         9.7530009413        1.9619367484        2.5062761966
  H        10.5562309750        0.0947839234        2.7972316345
  B         9.6873507580       -1.3363735212        1.0296063898
  F         9.4327841270       -1.8736653879       -0.3210107016
  F        11.0227691887       -1.9012370057        1.4155277090
  F         9.5476871725       -0.0412932469        1.0485253947
  F         8.7284239701       -1.6208492512        1.9327610686
      24
 i =      150, time =      150.000, E =      -745.1104192237
  N        11.8282207170        0.5243107273       -0.5957620323
  C        11.0637469424       -0.8243685257       -0.7424502846
  N        11.4395766899       -1.9391900575       -1.8916225533
  C        10.5578011579       -0.4369509477       -3.0280284306
  C        10.7849066906        0.8854251474       -2.5273965654
  C        10.7733628191        1.6376814905        0.4480169640
  C        10.5278286796        1.1926361492        2.3445682878
  C        10.3345299698       -3.2710974897       -2.4601616114
  H        10.3346115151        1.9024443295       -2.3536920444
  H        10.0445984568       -0.4476501327       -1.0918954233
  H        10.1658692999       -1.0114471478       -3.9981211486
  H        10.2566045311       -4.3130853848       -1.8745248147
  H        10.4702474714       -3.5665234348       -3.4936701974
  H         9.3344835414       -2.7817199873       -2.3202588202
  H        10.9237122941        2.7865603257        0.3755020713
  H         9.8059008492        1.8359442767       -0.2250598291
  H        11.0757060911        1.4650826738        3.3251984619
  H         9.6873206217        1.9531913123        2.5419420989
  H        10.4952734223        0.1279835105        2.8169497681
  B         9.7401215851       -1.3581530074        1.0284199573
  F         9.4856727548       -1.8986863901       -0.3034730599
  F        11.0904382094       -1.9039712075        1.4066436235
  F         9.5789832019       -0.0646669127        1.0464933693
  F         8.8015346310       -1.6303439773        1.9444729744
      24
 i =      151, time =      151.000, E =      -745.1158450703
  N        11.8487941468        0.5466697303       -0.5948905730
  C        11.0970156637       -0.8186531297       -0.7723486441
  N        11.4683528525       -1.9356592336       -1.9231194616
  C        10.4786602011       -0.4164689048       -3.0434111539
  C        10.6828205580        0.8890338536       -2.5488098387
  C        10.7683102575        1.6717544826        0.4483496240
  C        10.4896021147        1.2280403254        2.3742388048
  C        10.2925426228       -3.2761265653       -2.4422133104
  H        10.3872018329        1.9483732757       -2.3267706675
  H        10.0704514148       -0.4957283563       -1.1060783676
  H        10.1110044452       -0.9868087391       -4.0038881524
  H        10.2449371934       -4.3155724957       -1.8530205496
  H        10.4161279305       -3.6369733888       -3.4723351214
  H         9.3004761760       -2.7751444644       -2.3009899839
  H        10.9759736614        2.8095058355        0.4208366080
  H         9.8284583055        1.8360117138       -0.2140996074
  H        11.0671839866        1.5817337138        3.2522794381
  H         9.6129209590        1.9374688060        2.5745706626
  H        10.4139396824        0.1620280908        2.8265866931
  B         9.7932246933       -1.3833730201        1.0281330279
  F         9.5371606364       -1.9255284422       -0.2854163620
  F        11.1567748369       -1.9066750832        1.3975038618
  F         9.6093350721       -0.0857754876        1.0427006456
  F         8.8730546125       -1.6417960353        1.9578265202
      24
 i =      152, time =      152.000, E =      -745.1198048937
  N        11.8649949679        0.5691212882       -0.5938868393
  C        11.1278439825       -0.8115395589       -0.8050210628
  N        11.4940716466       -1.9311589078       -1.9556413024
  C        10.3999215134       -0.3949762131       -3.0587659887
  C        10.5798888096        0.8898325916       -2.5704043139
  C        10.7622528995        1.7057305007        0.4496329059
  C        10.4506450909        1.2646915678        2.4037371494
  C        10.2499251768       -3.2806647965       -2.4220416903
  H        10.4287471557        1.9971852051       -2.3026715756
  H        10.0988030968       -0.5423586400       -1.1093050422
  H        10.0540230824       -0.9553933676       -4.0026855408
  H        10.2331334470       -4.3059515031       -1.8278218651
  H        10.3609983937       -3.7032001192       -3.4677131247
  H         9.2594851482       -2.7675203712       -2.2822391177
  H        11.0214650454        2.8325204273        0.4668320552
  H         9.8451810092        1.8241686154       -0.1962621451
  H        11.0548776125        1.7141610159        3.1809705902
  H         9.5297773456        1.9168878567        2.6032815817
  H        10.3177827268        0.1985495026        2.8290091726
  B         9.8470267336       -1.4115885195        1.0288003866
  F         9.5875474522       -1.9538562192       -0.2670459132
  F        11.2218352999       -1.9092948380        1.3880168792
  F         9.6393157483       -0.1048263052        1.0371303746
  F         8.9427120210       -1.6555724549        1.9732682228
      24
 i =      153, time =      153.000, E =      -745.1178610877
  N        11.8765471421        0.5913261628       -0.5927275443
  C        11.1569095043       -0.8030349042       -0.8399278361
  N        11.5164228401       -1.9258361190       -1.9889895918
  C        10.3217048417       -0.3721421538       -3.0740731626
  C        10.4762204434        0.8888348097       -2.5922817877
  C        10.7555599816        1.7393720215        0.4524205025
  C        10.4104737540        1.3022747600        2.4323936076
  C        10.2070519713       -3.2849917930       -2.4006415936
  H        10.4585884430        2.0408120454       -2.2826676232
  H        10.1246154962       -0.5845627715       -1.1033359758
  H         9.9947255250       -0.9210166178       -3.9983068095
  H        10.2205916304       -4.2853770505       -1.7974024461
  H        10.3045297843       -3.7615228035       -3.4714116323
  H         9.2133425766       -2.7589575365       -2.2635914957
  H        11.0564678779        2.8547362018        0.5119269384
  H         9.8515871548        1.8035707897       -0.1762761409
  H        11.0404332683        1.8613301095        3.1167675627
  H         9.4391637855        1.8934043186        2.6269361545
  H        10.2139689218        0.2386881161        2.8273482140
  B         9.9018195421       -1.4421514251        1.0305353246
  F         9.6365527155       -1.9838034348       -0.2487637176
  F        11.2855427045       -1.9118086649        1.3781349591
  F         9.6688760270       -0.1217947602        1.0296933806
  F         9.0103480387       -1.6719835519        1.9911118511
      24
 i =      154, time =      154.000, E =      -745.1090790900
  N        11.8832721725        0.6129710262       -0.5914141789
  C        11.1849733259       -0.7931309885       -0.8766618379
  N        11.5351121146       -1.9197977760       -2.0229034016
  C        10.2440686252       -0.3477965975       -3.0892643260
  C        10.3721379488        0.8874179667       -2.6143219945
  C        10.7485333277        1.7724266783        0.4571821927
  C        10.3688334579        1.3408775430        2.4599208993
  C        10.1642260293       -3.2892545755       -2.3790230893
  H        10.4749086933        2.0689674385       -2.2685924197
  H        10.1420379677       -0.6202406129       -1.0907354704
  H         9.9322613245       -0.8882446583       -3.9956419265
  H        10.2069798967       -4.2563694158       -1.7598449172
  H        10.2467833204       -3.8082050567       -3.4749678202
  H         9.1649215575       -2.7501306292       -2.2450727941
  H        11.0773382868        2.8753167807        0.5543970681
  H         9.8437965183        1.7771512885       -0.1587414788
  H        11.0200959724        2.0189049220        3.0596991413
  H         9.3437818029        1.8688236939        2.6446471279
  H        10.1104302650        0.2829686607        2.8246352210
  B         9.9578040459       -1.4743201322        1.0335255560
  F         9.6843932508       -2.0155283105       -0.2306512193
  F        11.3476096133       -1.9142027701        1.3679513309
  F         9.6980005577       -0.1366963612        1.0204023465
  F         9.0759823559       -1.6909593437        2.0113005597
      24
 i =      155, time =      155.000, E =      -745.0996663083
  N        11.8850517997        0.6337619960       -0.5899877697
  C        11.2126467600       -0.7817739465       -0.9147613617
  N        11.5499115888       -1.9130946638       -2.0571181745
  C        10.1670091113       -0.3219804712       -3.1043574215
  C        10.2680222775        0.8869471304       -2.6363553384
  C        10.7411730275        1.8047098600        0.4641356385
  C        10.3258381048        1.3809907139        2.4864376437
  C        10.1215538626       -3.2934469160       -2.3579845364
  H        10.4748437296        2.0741720520       -2.2618106011
  H        10.1472676748       -0.6478894149       -1.0739252048
  H         9.8650375178       -0.8619491229       -3.9994805864
  H        10.1922210558       -4.2223403960       -1.7135007781
  H        10.1880736531       -3.8403858586       -3.4719853974
  H         9.1171481729       -2.7416989892       -2.2269305531
  H        11.0812212442        2.8940974402        0.5927062282
  H         9.8212921432        1.7472119754       -0.1457489320
  H        10.9857843922        2.1785029403        3.0067292475
  H         9.2473975730        1.8449172147        2.6555928016
  H        10.0145771767        0.3301689023        2.8234639891
  B        10.0150478559       -1.5073394343        1.0380103894
  F         9.7311648374       -2.0486178831       -0.2126194905
  F        11.4078016304       -1.9164497294        1.3576684195
  F         9.7271903379       -0.1498315649        1.0092267136
  F         9.1398939354       -1.7121485599        2.0335809559
      24
 i =      156, time =      156.000, E =      -745.0940058409
  N        11.8817974320        0.6533777862       -0.5885253519
  C        11.2402015533       -0.7688711659       -0.9540560043
  N        11.5606605931       -1.9056978715       -2.0913049450
  C        10.0903622857       -0.2950993444       -3.1196308349
  C        10.1642159681        0.8886631689       -2.6581517660
  C        10.7330095513        1.8359078548        0.4731760257
  C        10.2816275933        1.4233091430        2.5119947839
  C        10.0790904001       -3.2974866819       -2.3381013933
  H        10.4557687408        2.0526698867       -2.2629853575
  H        10.1407807438       -0.6674344010       -1.0544786159
  H         9.7922309052       -0.8453610545       -4.0121881128
  H        10.1764064593       -4.1863829574       -1.6571219737
  H        10.1293709047       -3.8570019125       -3.4585139158
  H         9.0727906698       -2.7341842158       -2.2091900864
  H        11.0669308683        2.9123453348        0.6255344289
  H         9.7883057673        1.7155815924       -0.1362692028
  H        10.9299459226        2.3304402840        2.9557135613
  H         9.1539133002        1.8235184890        2.6589023154
  H         9.9326918322        0.3782241569        2.8258335092
  B        10.0734601182       -1.5404654340        1.0442575428
  F         9.7765972521       -2.0834628276       -0.1948139861
  F        11.4661564883       -1.9185180018        1.3474364887
  F         9.7560908096       -0.1617349775        0.9961194435
  F         9.2025544449       -1.7354586415        2.0579697132
      24
 i =      157, time =      157.000, E =      -745.0962413521
  N        11.8734303890        0.6714320113       -0.5871340009
  C        11.2676602223       -0.7543244650       -0.9942815171
  N        11.5672465243       -1.8974818001       -2.1250971589
  C        10.0138464430       -0.2679879023       -3.1356936866
  C        10.0610504948        0.8936388489       -2.6794010712
  C        10.7232995231        1.8656272751        0.4839538798
  C        10.2362975913        1.4683163826        2.5363768160
  C        10.0369067603       -3.3013120673       -2.3197021300
  H        10.4160237067        2.0044156783       -2.2719670943
  H        10.1269606510       -0.6797576910       -1.0334597388
  H         9.7145925954       -0.8391448612       -4.0322496347
  H        10.1598322982       -4.1504397112       -1.5909215658
  H        10.0724935500       -3.8581475582       -3.4326622909
  H         9.0335977927       -2.7275956177       -2.1916260556
  H        11.0346989216        2.9327983090        0.6521820282
  H         9.7520607828        1.6845394803       -0.1273492816
  H        10.8482587569        2.4668589478        2.9070577282
  H         9.0666265712        1.8065617913        2.6538012778
  H         9.8678851869        0.4247511806        2.8331279084
  B        10.1327947204       -1.5730722790        1.0525235451
  F         9.8210876283       -2.1196587807       -0.1775947124
  F        11.5227578719       -1.9203902368        1.3373624877
  F         9.7848729200       -0.1729166164        0.9811261382
  F         9.2640094256       -1.7610730863        2.0845570874
      24
 i =      158, time =      158.000, E =      -745.1060306576
  N        11.8599083493        0.6874524578       -0.5859048570
  C        11.2949594196       -0.7379853752       -1.0354526439
  N        11.5696079780       -1.8882245116       -2.1581014127
  C         9.9371037897       -0.2416742866       -3.1533971734
  C         9.9587751050        0.9026145523       -2.6998454096
  C        10.7112554987        1.8934364531        0.4959942085
  C        10.1898247404        1.5162513722        2.5593791806
  C         9.9950653658       -3.3050159689       -2.3027612918
  H        10.3559617579        1.9334993169       -2.2873317036
  H        10.1113179716       -0.6861789688       -1.0117768408
  H         9.6341418489       -0.8415784838       -4.0550069620
  H        10.1427915137       -4.1143392782       -1.5169039317
  H        10.0194940791       -3.8452733607       -3.3944638034
  H         9.0003879691       -2.7214562701       -2.1740218319
  H        10.9861038179        2.9590806261        0.6720541139
  H         9.7198106322        1.6568787872       -0.1161782328
  H        10.7404675053        2.5829344817        2.8625315683
  H         8.9878033128        1.7957186184        2.6396073703
  H         9.8217670475        0.4678499976        2.8461848967
  B        10.1926891453       -1.6046659957        1.0630228747
  F         9.8642677189       -2.1573850664       -0.1611576617
  F        11.5773132803       -1.9220488379        1.3274629614
  F         9.8137172978       -0.1836802433        0.9647236800
  F         9.3242365914       -1.7884954825        2.1127892241
      24
 i =      159, time =      159.000, E =      -745.1191234303
  N        11.8413296360        0.7009759338       -0.5848810936
  C        11.3219045545       -0.7197246299       -1.0776142582
  N        11.5677557580       -1.8776450391       -2.1899259354
  C         9.8596507132       -0.2171587905       -3.1735637772
  C         9.8572885537        0.9156573572       -2.7193984631
  C        10.6962383898        1.9189386241        0.5088509973
  C        10.1420665549        1.5670302360        2.5808065355
  C         9.9537357275       -3.3087196235       -2.2868544568
  H        10.2788332084        1.8496650926       -2.3058784663
  H        10.0984097643       -0.6882718154       -0.9902829230
  H         9.5531842614       -0.8498187696       -4.0748480080
  H        10.1251149536       -4.0763511221       -1.4392789357
  H         9.9721956980       -3.8213643492       -3.3467552713
  H         8.9727500149       -2.7147003122       -2.1561646125
  H        10.9229695966        2.9942247947        0.6848592545
  H         9.6965063802        1.6349236360       -0.1006897156
  H        10.6099568149        2.6766261546        2.8243906179
  H         8.9186900822        1.7917866394        2.6158251143
  H         9.7950659474        0.5069220860        2.8654236035
  B        10.2526612005       -1.6349485859        1.0758317583
  F         9.9066373337       -2.1962334700       -0.1452890707
  F        11.6297512993       -1.9235290677        1.3176459177
  F         9.8422885914       -0.1942407634        0.9474220523
  F         9.3834551912       -1.8174478930        2.1425258180
      24
 i =      160, time =      160.000, E =      -745.1309993257
  N        11.8179240836        0.7117156888       -0.5841610878
  C        11.3481398060       -0.6996030880       -1.1209504415
  N        11.5617457263       -1.8654545715       -2.2202049045
  C         9.7811130009       -0.1952136299       -3.1967572359
  C         9.7559948684        0.9318606391       -2.7382863247
  C        10.6777833430        1.9420491671        0.5223377203
  C        10.0928950953        1.6203411213        2.6003255866
  C         9.9130081737       -3.3124942699       -2.2711994468
  H        10.1928263145        1.7705961992       -2.3205261504
  H        10.0913396322       -0.6872246140       -0.9698302387
  H         9.4736921227       -0.8611289508       -4.0874933022
  H        10.1061671385       -4.0344768439       -1.3636854128
  H         9.9320259113       -3.7908912718       -3.2953031278
  H         8.9496737819       -2.7060279852       -2.1377130116
  H        10.8476593164        3.0392086058        0.6899247504
  H         9.6847383333        1.6201861591       -0.0799288710
  H        10.4623950941        2.7488397449        2.7950506838
  H         8.8597160702        1.7946121586        2.5821886633
  H         9.7882017007        0.5426596444        2.8912249104
  B        10.3120913409       -1.6637192484        1.0908715401
  F         9.9478452010       -2.2362631513       -0.1297084124
  F        11.6803927936       -1.9248263062        1.3078375752
  F         9.8708380076       -0.2047203372        0.9294550654
  F         9.4422083224       -1.8480276869        2.1736614894
      24
 i =      161, time =      161.000, E =      -745.1403877268
  N        11.7899293332        0.7195472097       -0.5839770848
  C        11.3732560423       -0.6778278332       -1.1654341440
  N        11.5516410573       -1.8513770198       -2.2486468636
  C         9.7013163526       -0.1762085471       -3.2231385067
  C         9.6540306243        0.9494025732       -2.7571745400
  C        10.6556912549        1.9629971577        0.5365577393
  C        10.0420938214        1.6756058562        2.6175849352
  C         9.8730110710       -3.3162196183       -2.2547564424
  H        10.1114229215        1.7199929517       -2.3196774961
  H        10.0917731342       -0.6836014866       -0.9508500841
  H         9.3969826044       -0.8735243662       -4.0909272582
  H        10.0855284848       -3.9873547136       -1.2958748958
  H         9.8993518728       -3.7598070024       -3.2493725484
  H         8.9294398921       -2.6940239574       -2.1182094671
  H        10.7626317968        3.0918126441        0.6860852681
  H         9.6844540524        1.6129634290       -0.0540824780
  H        10.3054684397        2.8034361239        2.7769149984
  H         8.8106785587        1.8030926970        2.5390502626
  H         9.8008068623        0.5775527377        2.9237193384
  B        10.3702888503       -1.6909003296        1.1078879015
  F         9.9883818569       -2.2770531360       -0.1143975850
  F        11.7290404244       -1.9259040776        1.2980198065
  F         9.8994645915       -0.2152457026        0.9107367283
  F         9.5006463181       -1.8795957243        2.2056188428
      24
 i =      162, time =      162.000, E =      -745.1587497536
  N        11.7576111312        0.7244428224       -0.5846223524
  C        11.3967191994       -0.6546300027       -1.2110323517
  N        11.5375562370       -1.8351408836       -2.2750282524
  C         9.6202720705       -0.1600862226       -3.2525142393
  C         9.5506507296        0.9668344911       -2.7767301732
  C        10.6299770354        1.9822997249        0.5517804639
  C         9.9895628822        1.7319080072        2.6323394022
  C         9.8337468084       -3.3196009149       -2.2364607342
  H        10.0462708627        1.7126567352       -2.2939908968
  H        10.1006082978       -0.6776475770       -0.9332376673
  H         9.3235668508       -0.8861930648       -4.0854536061
  H        10.0634061700       -3.9353384804       -1.2404637764
  H         9.8748512835       -3.7345275024       -3.2197262721
  H         8.9101872378       -2.6776267426       -2.0974042254
  H        10.6705525090        3.1472778357        0.6721970326
  H         9.6931905074        1.6122210835       -0.0244047171
  H        10.1476686825        2.8473708780        2.7718214777
  H         8.7710021898        1.8151351027        2.4870912910
  H         9.8317159555        0.6151451288        2.9624419066
  B        10.4265497920       -1.7165822551        1.1265158670
  F        10.0280086100       -2.3186288811       -0.0993469641
  F        11.7759127300       -1.9268065075        1.2883761732
  F         9.9278429709       -0.2259968211        0.8913596589
  F         9.5586546855       -1.9122397219        2.2385697323
      24
 i =      163, time =      163.000, E =      -745.1770198551
  N        11.7213433877        0.7264325877       -0.5863899164
  C        11.4179743778       -0.6301805422       -1.2575652873
  N        11.5196720882       -1.8165157585       -2.2991760790
  C         9.5380771396       -0.1464465419       -3.2844860500
  C         9.4461288839        0.9844711527       -2.7967200837
  C        10.6009667462        2.0007041987        0.5683062452
  C         9.9353228942        1.7881493149        2.6444059103
  C         9.7951975813       -3.3223697500       -2.2157277991
  H         9.9954653809        1.7396503425       -2.2472752660
  H        10.1182314263       -0.6694516119       -0.9165458463
  H         9.2531400235       -0.8997517989       -4.0733822694
  H        10.0402805957       -3.8800302788       -1.2002093858
  H         9.8584921712       -3.7186591935       -3.2126941946
  H         8.8905630641       -2.6563697310       -2.0756570258
  H        10.5744777183        3.1998446238        0.6475659793
  H         9.7058974127        1.6156262550        0.0062561927
  H         9.9969887890        2.8897692515        2.7811079680
  H         8.7393053976        1.8279384854        2.4272937991
  H         9.8786737264        0.6598393707        3.0068280562
  B        10.4801122690       -1.7408639711        1.1463676395
  F        10.0670867745       -2.3605287079       -0.0843261849
  F        11.8212139126       -1.9275018864        1.2790963266
  F         9.9563067224       -0.2372305104        0.8718099550
  F         9.6165592897       -1.9457300557        2.2720109771
      24
 i =      164, time =      164.000, E =      -745.1896462333
  N        11.6815374945        0.7255767414       -0.5895622996
  C        11.4364730344       -0.6046978895       -1.3048283973
  N        11.4982176222       -1.7953056343       -2.3210278415
  C         9.4548881598       -0.1345412162       -3.3183509960
  C         9.3415781644        1.0034037730       -2.8162403545
  C        10.5690419438        2.0190667077        0.5865423242
  C         9.8795156034        1.8433727090        2.6536324839
  C         9.7572727146       -3.3244001217       -2.1929241205
  H         9.9471262855        1.7801263491       -2.1928823774
  H        10.1443460693       -0.6588162845       -0.9002277983
  H         9.1846764181       -0.9161759615       -4.0583943258
  H        10.0169485737       -3.8243592798       -1.1751057207
  H         9.8496984010       -3.7115364110       -3.2252599420
  H         8.8699024805       -2.6304363010       -2.0536426563
  H        10.4778672262        3.2443911552        0.6122963494
  H         9.7151514906        1.6193724761        0.0340809518
  H         9.8597146787        2.9385980690        2.8055668076
  H         8.7141860075        1.8385808099        2.3606374443
  H         9.9387391673        0.7159434147        3.0554146548
  B        10.5302913834       -1.7638719752        1.1670825136
  F        10.1052901669       -2.4029981023       -0.0689506469
  F        11.8649023318       -1.9280010943        1.2703366059
  F         9.9847370018       -0.2492193002        0.8522629540
  F         9.6748157874       -1.9796960905        2.3058321614
      24
 i =      165, time =      165.000, E =      -745.1956086869
  N        11.6386475970        0.7219597386       -0.5944084025
  C        11.4516269514       -0.5784459887       -1.3526551394
  N        11.4734313476       -1.7713621936       -2.3405884948
  C         9.3709221202       -0.1233106147       -3.3532857927
  C         9.2379949802        1.0240901284       -2.8345953670
  C        10.5346419836        2.0382157345        0.6068689421
  C         9.8225330204        1.8970229956        2.6599625474
  C         9.7198762247       -3.3256935449       -2.1692742167
  H         9.8903382286        1.8177265214       -2.1434712953
  H        10.1780591663       -0.6454886496       -0.8836793173
  H         9.1168998231       -0.9381193421       -4.0444497773
  H         9.9949609671       -3.7725740739       -1.1623936295
  H         9.8469206534       -3.7094809345       -3.2467757928
  H         8.8481804868       -2.6008681497       -2.0321518606
  H        10.3844749282        3.2774566689        0.5675172219
  H         9.7130644655        1.6188433188        0.0550382462
  H         9.7362981416        2.9971503439        2.8450428587
  H         8.6942062479        1.8444527926        2.2885287972
  H        10.0079200783        0.7873708872        3.1065335518
  B        10.5765312641       -1.7858113954        1.1882862240
  F        10.1430947703       -2.4454701892       -0.0527698785
  F        11.9073846960       -1.9282662725        1.2621859916
  F        10.0128321039       -0.2622109915        0.8325902501
  F         9.7332664483       -2.0143130529        2.3398920859
      24
 i =      166, time =      166.000, E =      -745.1996449990
  N        11.5931160925        0.7156849166       -0.6011939257
  C        11.4629194086       -0.5516311406       -1.4007834428
  N        11.4455386794       -1.7445756221       -2.3578862993
  C         9.2862924750       -0.1116120301       -3.3884993833
  C         9.1359169378        1.0461869954       -2.8515832992
  C        10.4980478721        2.0587685246        0.6294684950
  C         9.7648646701        1.9490741357        2.6635009840
  C         9.6828844268       -3.3261139434       -2.1463048150
  H         9.8185187453        1.8439355332       -2.1070213078
  H        10.2177795849       -0.6291907082       -0.8662485543
  H         9.0487703771       -0.9675044691       -4.0344468031
  H         9.9762415285       -3.7292892015       -1.1565926769
  H         9.8477719473       -3.7084422828       -3.2652406341
  H         8.8259990890       -2.5696616680       -2.0121742233
  H        10.2978093972        3.2969042941        0.5144576196
  H         9.6948627509        1.6103853067        0.0666692027
  H         9.6269516285        3.0625571350        2.8976663530
  H         8.6784129561        1.8436076950        2.2127772940
  H        10.0812983684        0.8769371920        3.1578576101
  B        10.6183690714       -1.8068887658        1.2096654609
  F        10.1800967878       -2.4882212461       -0.0356094244
  F        11.9483492205       -1.9282483122        1.2546362139
  F        10.0409076765       -0.2761874023        0.8128906157
  F         9.7917553173       -2.0490235631        2.3738450857
      24
 i =      167, time =      167.000, E =      -745.2030759378
  N        11.5453988511        0.7068733479       -0.6101671946
  C        11.4699327850       -0.5245146679       -1.4490392630
  N        11.4147852291       -1.7148703113       -2.3730021146
  C         9.2010260373       -0.0985123622       -3.4233618440
  C         9.0356236748        1.0689679741       -2.8673861155
  C        10.4589818107        2.0810316448        0.6541121660
  C         9.7069403594        1.9998969373        2.6645319039
  C         9.6461069801       -3.3254426050       -2.1253644421
  H         9.7289962301        1.8550143278       -2.0876984365
  H        10.2612498899       -0.6096401781       -0.8470699684
  H         8.9800414361       -1.0038504185       -4.0288523483
  H         9.9625162894       -3.6987113631       -1.1510811365
  H         9.8496632198       -3.7055521094       -3.2713889878
  H         8.8044086927       -2.5389059683       -1.9947496142
  H        10.2207496069        3.3022397189        0.4552142796
  H         9.6617439054        1.5933357258        0.0705914700
  H         9.5312610358        3.1281378338        2.9602935846
  H         8.6666138299        1.8351978825        2.1358478918
  H        10.1518273019        0.9860447094        3.2067811473
  B        10.6555968662       -1.8273059054        1.2309735112
  F        10.2167530526       -2.5307687218       -0.0175490721
  F        11.9882027041       -1.9279200342        1.2476017055
  F        10.0686815174       -0.2910479202        0.7935559410
  F         9.8506177294       -2.0841144341        2.4078424243
      24
 i =      168, time =      168.000, E =      -745.2086343937
  N        11.4958902479        0.6956695624       -0.6215686939
  C        11.4723883581       -0.4973839190       -1.4972237740
  N        11.3814126386       -1.6822447221       -2.3860742881
  C         9.1150926274       -0.0834731911       -3.4575561382
  C         8.9372794445        1.0916100771       -2.8823435847
  C        10.4169297588        2.1050008863        0.6802305438
  C         9.6491823603        2.0499344504        2.6634684351
  C         9.6094352042       -3.3234496812       -2.1073385758
  H         9.6214041920        1.8502034709       -2.0872612994
  H        10.3059021263       -0.5865236968       -0.8252514631
  H         8.9113186384       -1.0431787366       -4.0258458380
  H         9.9549757444       -3.6836107791       -1.1408226319
  H         9.8502978960       -3.6992276814       -3.2600165128
  H         8.7842487976       -2.5107579461       -1.9804122443
  H        10.1555579020        3.2941734252        0.3919277193
  H         9.6194922536        1.5702233658        0.0718934119
  H         9.4484150859        3.1867232707        3.0283023987
  H         8.6591723570        1.8195440173        2.0609114632
  H        10.2122414232        1.1143297717        3.2508099355
  B        10.6881795382       -1.8473046141        1.2520076871
  F        10.2526274153       -2.5733293686        0.0015122092
  F        12.0264650528       -1.9272214184        1.2409716029
  F        10.0959410820       -0.3067106497        0.7747991775
  F         9.9100039931       -2.1190831259        2.4414414158
      24
 i =      169, time =      169.000, E =      -745.2203884900
  N        11.4449643481        0.6822437502       -0.6356332615
  C        11.4700786366       -0.4704714144       -1.5451574749
  N        11.3456252624       -1.6467392076       -2.3972926990
  C         9.0284001273       -0.0663139648       -3.4908250082
  C         8.8409230048        1.1132548134       -2.8968562137
  C        10.3712727152        2.1304117814        0.7071843856
  C         9.5920382402        2.0995589228        2.6607328932
  C         9.5728549094       -3.3200454139       -2.0924624337
  H         9.4969761840        1.8308376216       -2.1055135728
  H        10.3487678807       -0.5592357068       -0.7996861172
  H         8.8435328136       -1.0795840804       -4.0227039796
  H         9.9532565639       -3.6843856061       -1.1250246288
  H         9.8479164679       -3.6888588393       -3.2296702485
  H         8.7658282590       -2.4869305797       -1.9691367673
  H        10.1035408428        3.2744150989        0.3266642113
  H         9.5752742354        1.5449676105        0.0766422525
  H         9.3771254152        3.2329510818        3.0962161627
  H         8.6565872915        1.7978979494        1.9916748116
  H        10.2562228871        1.2598029200        3.2873853891
  B        10.7163438348       -1.8671535453        1.2725274607
  F        10.2882105456       -2.6155437402        0.0219285333
  F        12.0633985907       -1.9261333095        1.2346421199
  F        10.1229953022       -0.3233866320        0.7565154678
  F         9.9695849326       -2.1541596900        2.4749581702
      24
 i =      170, time =      170.000, E =      -745.2304119574
  N        11.3928385922        0.6668789953       -0.6526754914
  C        11.4628923052       -0.4441213908       -1.5926864840
  N        11.3076854651       -1.6084280560       -2.4068520199
  C         8.9408572221       -0.0470489615       -3.5230609002
  C         8.7463632044        1.1330253971       -2.9114265825
  C        10.3217355317        2.1568839287        0.7344440873
  C         9.5358790742        2.1491145559        2.6566981736
  C         9.5365695981       -3.3153386164       -2.0803062791
  H         9.3585261118        1.8006586202       -2.1398786762
  H        10.3870655766       -0.5270639309       -0.7692162341
  H         8.7773686270       -1.1068933525       -4.0171800368
  H         9.9548989888       -3.6988760869       -1.1074487889
  H         9.8414939292       -3.6747010750       -3.1823486227
  H         8.7489114791       -2.4682256917       -1.9605126712
  H        10.0655592692        3.2456721618        0.2614733119
  H         9.5348490517        1.5210296844        0.0895915351
  H         9.3154405600        3.2640702549        3.1586437006
  H         8.6590556531        1.7721129154        1.9320721244
  H        10.2794398018        1.4186109227        3.3148004690
  B        10.7404498084       -1.8871010741        1.2923387712
  F        10.3231065489       -2.6575088028        0.0437963064
  F        12.0984288243       -1.9246343505        1.2285505710
  F        10.1493937903       -0.3413199299        0.7388448356
  F        10.0293535072       -2.1890985308        2.5080471704
      24
 i =      171, time =      171.000, E =      -745.2419405750
  N        11.3391443427        0.6499118791       -0.6735394692
  C        11.4511980667       -0.4187720471       -1.6393136724
  N        11.2678384043       -1.5675912125       -2.4149297221
  C         8.8524299862       -0.0257081168       -3.5540475304
  C         8.6531854666        1.1499786198       -2.9268302542
  C        10.2683908700        2.1841668879        0.7622175885
  C         9.4809324651        2.1989210238        2.6516139068
  C         9.5008105603       -3.3094201267       -2.0700163021
  H         9.2115031512        1.7666093326       -2.1838442387
  H        10.4177611653       -0.4881707021       -0.7323137464
  H         8.7129615661       -1.1203000769       -4.0081915837
  H         9.9562189437       -3.7230897192       -1.0940501875
  H         9.8308794283       -3.6579069637       -3.1232090957
  H         8.7325499104       -2.4548550903       -1.9539570349
  H        10.0415414211        3.2122300100        0.1979937320
  H         9.5034242015        1.4997582578        0.1127127195
  H         9.2605289917        3.2796717865        3.2112160608
  H         8.6657970524        1.7444156622        1.8857681663
  H        10.2796998267        1.5853145067        3.3319553448
  B        10.7610199309       -1.9073257705        1.3113625945
  F        10.3574729114       -2.6991560599        0.0668487366
  F        12.1315769555       -1.9227008742        1.2226597996
  F        10.1750006701       -0.3605576426        0.7221844765
  F        10.0894980397       -2.2239141013        2.5407275025
      24
 i =      172, time =      172.000, E =      -745.2476169915
  N        11.2838495769        0.6315248232       -0.6986363740
  C        11.4353238587       -0.3944513345       -1.6848923451
  N        11.2262088391       -1.5245741976       -2.4218802805
  C         8.7630575314       -0.0023075607       -3.5836222390
  C         8.5607383687        1.1629759941       -2.9442178260
  C        10.2115157159        2.2120865542        0.7905865035
  C         9.4274274489        2.2491334196        2.6455316804
  C         9.4659228410       -3.3024838079       -2.0604330526
  H         9.0648090973        1.7398438325       -2.2254861911
  H        10.4384760404       -0.4404915698       -0.6868608850
  H         8.6500679624       -1.1171900504       -3.9958213908
  H         9.9530776257       -3.7529046059       -1.0898306024
  H         9.8171411887       -3.6404418641       -3.0611941416
  H         8.7153641220       -2.4460443849       -1.9486922151
  H        10.0303317569        3.1781843495        0.1372502598
  H         9.4831007672        1.4817480082        0.1468553428
  H         9.2090290333        3.2822783977        3.2505857931
  H         8.6754231319        1.7167693841        1.8563554004
  H        10.2578834387        1.7531955904        3.3389327109
  B        10.7786302509       -1.9280096971        1.3294636548
  F        10.3912325183       -2.7404364971        0.0911414678
  F        12.1624494959       -1.9203584593        1.2170432274
  F        10.1999833766       -0.3809572303        0.7069059740
  F        10.1498415642       -2.2585670478        2.5729915294
      24
 i =      173, time =      173.000, E =      -745.2581315967
  N        11.2270102332        0.6120545294       -0.7281431691
  C        11.4155856379       -0.3711585133       -1.7293857398
  N        11.1828147884       -1.4797736263       -2.4281212801
  C         8.6727325790        0.0230735509       -3.6116781007
  C         8.4681897052        1.1708692805       -2.9649817428
  C        10.1516136391        2.2405551473        0.8195388255
  C         9.3754455858        2.2997896169        2.6382905015
  C         9.4320745324       -3.2946503645       -2.0503177920
  H         8.9289442625        1.7343389876       -2.2487791904
  H        10.4472147068       -0.3824836888       -0.6314106343
  H         8.5882116560       -1.0970492177       -3.9811516036
  H         9.9419817190       -3.7848347280       -1.0972707766
  H         9.8028840901       -3.6251234278       -3.0080689862
  H         8.6955328378       -2.4402693524       -1.9438684533
  H        10.0301413853        3.1467508810        0.0799859404
  H         9.4744154681        1.4664756319        0.1917632434
  H         9.1569860713        3.2770185995        3.2746477874
  H         8.6859649171        1.6904673476        1.8466019893
  H        10.2181055291        1.9147844785        3.3373923581
  B        10.7938324108       -1.9493240483        1.3464636125
  F        10.4241091433       -2.7814546895        0.1169199400
  F        12.1907033944       -1.9175899869        1.2117508678
  F        10.2239754952       -0.4027255647        0.6931906395
  F        10.2099678534       -2.2927952963        2.6045910023
      24
 i =      174, time =      174.000, E =      -745.2744758381
  N        11.1688407191        0.5921481698       -0.7620611437
  C        11.3921938544       -0.3488186868       -1.7727426483
  N        11.1376944378       -1.4336665196       -2.4341287525
  C         8.5815133577        0.0502528296       -3.6381766527
  C         8.3751480394        1.1732863262       -2.9897719108
  C        10.0892352589        2.2696938677        0.8490177622
  C         9.3248705089        2.3506922990        2.6294686452
  C         9.3994129019       -3.2860222241       -2.0386710866
  H         8.8086481144        1.7581224288       -2.2440951840
  H        10.4418344041       -0.3149356613       -0.5666437271
  H         8.5269584075       -1.0616787084       -3.9659433414
  H         9.9206933286       -3.8157900143       -1.1161604891
  H         9.7913631712       -3.6146351892       -2.9750731106
  H         8.6712541180       -2.4356052594       -1.9386483948
  H        10.0391240723        3.1194202029        0.0276403399
  H         9.4764249211        1.4527698426        0.2466710155
  H         9.1001361942        3.2713276513        3.2834023705
  H         8.6948529957        1.6663767210        1.8588854162
  H        10.1674829561        2.0629244536        3.3304636566
  B        10.8072065696       -1.9713758982        1.3621813143
  F        10.4563755239       -2.8220873335        0.1438328260
  F        12.2163315634       -1.9144295820        1.2069005228
  F        10.2465837288       -0.4262961646        0.6812555254
  F        10.2696870444       -2.3268775292        2.6358172510
      24
 i =      175, time =      175.000, E =      -745.2909485366
  N        11.1098517302        0.5728339389       -0.8003057561
  C        11.3651891489       -0.3271898310       -1.8148286001
  N        11.0907806081       -1.3869008119       -2.4404725458
  C         8.4895185645        0.0788865186       -3.6633039419
  C         8.2820331926        1.1713922977       -3.0175805340
  C        10.0249645647        2.2997796179        0.8788919967
  C         9.2756119875        2.4014578431        2.6184241304
  C         9.3679856186       -3.2768646448       -2.0252099284
  H         8.6980939992        1.8056471952       -2.2185113578
  H        10.4190097135       -0.2422130971       -0.4964187855
  H         8.4659823576       -1.0155359046       -3.9525359023
  H         9.8882267553       -3.8439671777       -1.1437130756
  H         9.7841547497       -3.6095588586       -2.9668576060
  H         8.6414119323       -2.4302694938       -1.9323354013
  H        10.0553157435        3.0956974659       -0.0174183631
  H         9.4870437021        1.4389143720        0.3101181609
  H         9.0337313517        3.2738964016        3.2789704196
  H         8.6991054128        1.6445407932        1.8950087033
  H        10.1150858281        2.1919150780        3.3222688124
  B        10.8193032157       -1.9942465489        1.3765253037
  F        10.4874665447       -2.8625553372        0.1717233146
  F        12.2389544492       -1.9109122489        1.2025868187
  F        10.2679876617       -0.4516095961        0.6716085239
  F        10.3291629013       -2.3604307322        2.6663668679
      24
 i =      176, time =      176.000, E =      -745.3023459668
  N        11.0506889695        0.5553537334       -0.8428047936
  C        11.3346637801       -0.3057562480       -1.8552110241
  N        11.0420304403       -1.3403488779       -2.4478465763
  C         8.3969453082        0.1083693948       -3.6874723060
  C         8.1894585284        1.1674887562       -3.0463815292
  C         9.9594562066        2.3312166888        0.9089035984
  C         9.2276206787        2.4516106969        2.6044939937
  C         9.3379482448       -3.2675448326       -2.0105540945
  H         8.5871948595        1.8633605384       -2.1889544935
  H        10.3742385524       -0.1702651244       -0.4264502335
  H         8.4051192610       -0.9653236317       -3.9435580681
  H         9.8449794963       -3.8690383974       -1.1752570444
  H         9.7792439807       -3.6072745021       -2.9791217428
  H         8.6056978748       -2.4231871632       -1.9243985144
  H        10.0764034224        3.0740158589       -0.0518307672
  H         9.5036899251        1.4229318634        0.3802423142
  H         8.9532468024        3.2924949335        3.2647107451
  H         8.6958172187        1.6239553936        1.9561184231
  H        10.0692739936        2.2988024283        3.3163034388
  B        10.8306085293       -2.0180588252        1.3894158202
  F        10.5176526536       -2.9026398082        0.2008060926
  F        12.2583810265       -1.9070904395        1.1989049967
  F        10.2881214217       -0.4786665862        0.6649660490
  F        10.3882999472       -2.3938232063        2.6964001784
      24
 i =      177, time =      177.000, E =      -745.3111800169
  N        10.9918996091        0.5407630854       -0.8894177678
  C        11.3007849808       -0.2836772387       -1.8932967920
  N        10.9912582034       -1.2952343555       -2.4571381354
  C         8.3041219018        0.1377989543       -3.7113128058
  C         8.0977116231        1.1641691995       -3.0740373964
  C         9.8931980920        2.3643778737        0.9388200933
  C         9.1810470006        2.5007666304        2.5873256785
  C         9.3095110473       -3.2583099014       -1.9958751920
  H         8.4690995109        1.9188921198       -2.1700628318
  H        10.3047709075       -0.1019388736       -0.3631802104
  H         8.3445079499       -0.9192145295       -3.9416452949
  H         9.7930525545       -3.8920230513       -1.2050380387
  H         9.7722739265       -3.6034242500       -3.0022754707
  H         8.5648539379       -2.4146070311       -1.9145905879
  H        10.0995212619        3.0527740048       -0.0717309463
  H         9.5239292077        1.4034656990        0.4555218193
  H         8.8558675657        3.3309090434        3.2432469362
  H         8.6826728287        1.6030477598        2.0421086891
  H        10.0343082969        2.3843241801        3.3137902730
  B        10.8415335367       -2.0429215127        1.4008407705
  F        10.5467284570       -2.9426503856        0.2306623960
  F        12.2746890135       -1.9030226138        1.1959156138
  F        10.3066214226       -0.5079274276        0.6619631400
  F        10.4466240910       -2.4266456676        2.7258896553
      24
 i =      178, time =      178.000, E =      -745.3256583620
  N        10.9335399107        0.5296573677       -0.9395417582
  C        11.2637038285       -0.2598564221       -1.9283093335
  N        10.9382487551       -1.2530847925       -2.4693520548
  C         8.2113631038        0.1659680759       -3.7357343317
  C         8.0066981796        1.1638939629       -3.0987312013
  C         9.8264353755        2.3993286934        0.9683581037
  C         9.1362111528        2.5488761948        2.5671466825
  C         9.2825766326       -3.2491553727       -1.9823726889
  H         8.3408238348        1.9643468592       -2.1703745419
  H        10.2129726237       -0.0338058527       -0.3126354203
  H         8.2846363253       -0.8843054070       -3.9488388696
  H         9.7353450550       -3.9152681597       -1.2268861089
  H         9.7590880911       -3.5940819500       -3.0266677643
  H         8.5209370839       -2.4059824306       -1.9027812175
  H        10.1212438990        3.0309118163       -0.0737690886
  H         9.5463208378        1.3809540154        0.5353300823
  H         8.7419734543        3.3867744847        3.2145441610
  H         8.6586376492        1.5807586870        2.1518819125
  H        10.0096437045        2.4518900800        3.3130453437
  B        10.8524675811       -2.0689409129        1.4108456217
  F        10.5743062727       -2.9823537757        0.2613233235
  F        12.2878516530       -1.8987427368        1.1936359194
  F        10.3235546114       -0.5393542097        0.6628686624
  F        10.5039635397       -2.4590605396        2.7545344595
      24
 i =      179, time =      179.000, E =      -745.3460494286
  N        10.8751809452        0.5223448359       -0.9919239278
  C        11.2238091014       -0.2333435937       -1.9598020995
  N        10.8827722511       -1.2154120241       -2.4854446970
  C         8.1189702389        0.1914319582       -3.7617279553
  C         7.9161191560        1.1686965286       -3.1191303858
  C         9.7592592890        2.4357405061        0.9972494486
  C         9.0931804416        2.5961385686        2.5447003748
  C         9.2569527450       -3.2398960567       -1.9709354950
  H         8.2017717246        1.9956072384       -2.1937482770
  H        10.1061921975        0.0391043351       -0.2781725026
  H         8.2262378181       -0.8635711363       -3.9661013879
  H         9.6745267484       -3.9415445402       -1.2361168734
  H         9.7369233843       -3.5766792942       -3.0448445319
  H         8.4763078538       -2.3993106569       -1.8889637709
  H        10.1381592568        3.0082201997       -0.0556241830
  H         9.5705083364        1.3586510873        0.6202552380
  H         8.6154274440        3.4529458816        3.1758517144
  H         8.6245228276        1.5582842061        2.2833535046
  H         9.9909509123        2.5061742392        3.3106402780
  B        10.8637393620       -2.0962037734        1.4195570186
  F        10.6006787916       -3.0221156090        0.2928284106
  F        12.2977117481       -1.8942879727        1.1920790016
  F        10.3393505614       -0.5728054681        0.6673571127
  F        10.5605647483       -2.4910672253        2.7825540216
      24
 i =      180, time =      180.000, E =      -745.3664544860
  N        10.8160726353        0.5191901587       -1.0447629961
  C        11.1814467836       -0.2038650021       -1.9878679553
  N        10.8246308474       -1.1833603348       -2.5061434833
  C         8.0271672917        0.2129480897       -3.7900168526
  C         7.8256919689        1.1797527095       -3.1344508882
  C         9.6917614931        2.4728445527        1.0253414893
  C         9.0517613513        2.6426295620        2.5208853045
  C         9.2324845827       -3.2303533503       -1.9619715127
  H         8.0527895555        2.0112450080       -2.2407811537
  H         9.9958134918        0.1174995960       -0.2599298385
  H         8.1695975014       -0.8548653025       -3.9932474574
  H         9.6119649748       -3.9718679721       -1.2311962025
  H         9.7045761853       -3.5499905705       -3.0523242358
  H         8.4332807386       -2.3964500603       -1.8732663387
  H        10.1471311119        2.9856469437       -0.0164673369
  H         9.5964638996        1.3419457986        0.7114052061
  H         8.4828415724        3.5208666171        3.1237960735
  H         8.5832083168        1.5403918132        2.4329876750
  H         9.9728981098        2.5522386661        3.3031933626
  B        10.8755497851       -2.1246678912        1.4271731286
  F        10.6255236926       -3.0617248081        0.3248341338
  F        12.3041522782       -1.8897012238        1.1912615100
  F        10.3542786183       -0.6081544798        0.6746151263
  F        10.6160604211       -2.5224106999        2.8097130133
      24
 i =      181, time =      181.000, E =      -745.3839401594
  N        10.7553719973        0.5207897998       -1.0960140875
  C        11.1371109432       -0.1720737517       -2.0133795199
  N        10.7638492807       -1.1573841433       -2.5317800288
  C         7.9360216226        0.2300074850       -3.8207856288
  C         7.7352095709        1.1969454588       -3.1448047340
  C         9.6240491850        2.5097074063        1.0524867096
  C         9.0113430193        2.6882633363        2.4966625474
  C         9.2090396824       -3.2205345899       -1.9553690166
  H         7.8958309475        2.0130801997       -2.3083900188
  H         9.8939858174        0.1985654202       -0.2576934748
  H         8.1141549857       -0.8526059812       -4.0291122974
  H         9.5473627167       -4.0042117391       -1.2143338311
  H         9.6624913318       -3.5140007750       -3.0472101753
  H         8.3936282889       -2.3984114288       -1.8559104178
  H        10.1457296572        2.9652097305        0.0425900397
  H         9.6236996860        1.3362185296        0.8094079710
  H         8.3517187439        3.5834042362        3.0565519609
  H         8.5391252301        1.5346121321        2.5950885322
  H         9.9512822777        2.5949235001        3.2884011057
  B        10.8879691252       -2.1540989810        1.4339260123
  F        10.6485024866       -3.1015562774        0.3575484586
  F        12.3071711877       -1.8850121692        1.1911905214
  F        10.3682381364       -0.6446724087        0.6837950805
  F        10.6700584240       -2.5534611529        2.8358867018
      24
 i =      182, time =      182.000, E =      -745.3908422637
  N        10.6923083471        0.5278974238       -1.1436981813
  C        11.0911303152       -0.1394748149       -2.0378576365
  N        10.7006723206       -1.1372547001       -2.5622694745
  C         7.8454715129        0.2430913402       -3.8535548275
  C         7.6445860360        1.2187076172       -3.1514571145
  C         9.5563647403        2.5453274436        1.0787105274
  C         8.9711960355        2.7328586645        2.4731705502
  C         9.1865500028       -3.2106470042       -1.9506036728
  H         7.7336624301        2.0078632080       -2.3887466827
  H         9.8076566951        0.2795592228       -0.2726551672
  H         8.0587605470       -0.8506335201       -4.0720618388
  H         9.4796011293       -4.0344820120       -1.1903683230
  H         9.6122900509       -3.4700192779       -3.0302002326
  H         8.3581438174       -2.4052714795       -1.8371226947
  H        10.1327037802        2.9496924026        0.1181223600
  H         9.6515430226        1.3447121673        0.9139559393
  H         8.2290433264        3.6358869974        2.9741129682
  H         8.4964004881        1.5480959273        2.7616341146
  H         9.9235375193        2.6378063064        3.2652497656
  B        10.9010040583       -2.1841855472        1.4400626215
  F        10.6699042013       -3.1413782328        0.3904805116
  F        12.3068584890       -1.8802197694        1.1918592193
  F        10.3809366474       -0.6822626505        0.6943202936
  F        10.7228570859       -2.5838776329        2.8613046319
      24
 i =      183, time =      183.000, E =      -745.3875415397
  N        10.6262308778        0.5412350319       -1.1860560992
  C        11.0438495828       -0.1080203222       -2.0630668916
  N        10.6354781466       -1.1222327534       -2.5972053714
  C         7.7553617280        0.2534405563       -3.8873080727
  C         7.5538843047        1.2421821267       -3.1567483804
  C         9.4890116443        2.5787967846        1.1040941841
  C         8.9304651614        2.7764494805        2.4515682020
  C         9.1649090640       -3.2009689201       -1.9468686896
  H         7.5689305081        2.0099482526       -2.4673489888
  H         9.7406778317        0.3592174342       -0.3061611566
  H         8.0023886661       -0.8439591384       -4.1206122235
  H         9.4082484836       -4.0577275981       -1.1649805035
  H         9.5570768495       -3.4199692890       -3.0049333968
  H         8.3268081683       -2.4160606493       -1.8169100267
  H        10.1087227398        2.9423980413        0.2041225243
  H         9.6792637601        1.3682659715        1.0231795166
  H         8.1200612558        3.6760752329        2.8782130646
  H         8.4578111009        1.5851102245        2.9241022780
  H         9.8883978604        2.6838287133        3.2338123557
  B        10.9145931496       -2.2145317871        1.4458613024
  F        10.6897354929       -3.1816415759        0.4237008410
  F        12.3033595682       -1.8752957826        1.1932449201
  F        10.3921938941       -0.7203319940        0.7059004976
  F        10.7742137618       -2.6139073130        2.8857154978
      24
 i =      184, time =      184.000, E =      -745.3818288658
  N        10.5567450743        0.5612022980       -1.2219579009
  C        10.9953248625       -0.0794699143       -2.0904733890
  N        10.5687375831       -1.1113546450       -2.6360176108
  C         7.6654966992        0.2625478781       -3.9209480337
  C         7.4633256164        1.2639137651       -3.1634559771
  C         9.4223598685        2.6092765958        1.1287150428
  C         8.8883389356        2.8193041941        2.4329011770
  C         9.1437854310       -3.1917087438       -1.9431612072
  H         7.4021603659        2.0396466064       -2.5259270321
  H         9.6946361832        0.4370979962       -0.3590383195
  H         7.9441641325       -0.8294874686       -4.1734254363
  H         9.3341410280       -4.0700108834       -1.1429448568
  H         9.5009001402       -3.3669361648       -2.9785028845
  H         8.2989553948       -2.4291251547       -1.7950622381
  H        10.0770073785        2.9469691775        0.2922003890
  H         9.7058892242        1.4058597215        1.1338874254
  H         8.0285994873        3.7036819703        2.7717105367
  H         8.4247942618        1.6464753250        3.0749338883
  H         9.8459319181        2.7347380750        3.1954780861
  B        10.9286378064       -2.2446975369        1.4515985552
  F        10.7075738159       -3.2221981510        0.4570229413
  F        12.2968758837       -1.8702021219        1.1953079485
  F        10.4020277342       -0.7591398307        0.7185187255
  F        10.8237834321       -2.6435580778        2.9090433825
      24
 i =      185, time =      185.000, E =      -745.3878390497
  N        10.4839246062        0.5876862719       -1.2512167845
  C        10.9452475028       -0.0549392100       -2.1207347144
  N        10.5009609408       -1.1036378054       -2.6780951629
  C         7.5757280755        0.2717163566       -3.9534759684
  C         7.3733250130        1.2815945920       -3.1732743536
  C         9.3567157819        2.6360286128        1.1525597717
  C         8.8439149742        2.8618659866        2.4181090175
  C         9.1227142543       -3.1829549125       -1.9384110589
  H         7.2307942379        2.1075752030       -2.5569371559
  H         9.6688419275        0.5129484905       -0.4305025071
  H         7.8834534825       -0.8060284671       -4.2291783026
  H         9.2591814422       -4.0692623747       -1.1276283566
  H         9.4485513946       -3.3140022140       -2.9603606891
  H         8.2732291423       -2.4422792129       -1.7713989980
  H        10.0424969661        2.9668305512        0.3729404346
  H         9.7302042338        1.4557949061        1.2427567976
  H         7.9565401668        3.7199481942        2.6584275932
  H         8.3975974769        1.7303181511        3.2086818656
  H         9.7974777328        2.7916266404        3.1525398489
  B        10.9430053029       -2.2742741689        1.4575798239
  F        10.7233158016       -3.2635264721        0.4901541702
  F        12.2877021429       -1.8649051895        1.1979869784
  F        10.4105420650       -0.7981554223        0.7321878960
  F        10.8719091154       -2.6725839257        2.9315275328
      24
 i =      186, time =      186.000, E =      -745.3928612707
  N        10.4085704086        0.6199829574       -1.2748748459
  C        10.8929450662       -0.0347413119       -2.1535002306
  N        10.4326670553       -1.0981501732       -2.7228326504
  C         7.4859142345        0.2818927564       -3.9842822953
  C         7.2840717551        1.2954309803       -3.1859435332
  C         9.2925197690        2.6584903318        1.1753750457
  C         8.7963648128        2.9046795829        2.4079972336
  C         9.1013219799       -3.1747040857       -1.9317925486
  H         7.0543622683        2.2005151698       -2.5720716016
  H         9.6581842638        0.5862749192       -0.5156488458
  H         7.8201602901       -0.7739545783       -4.2872384698
  H         9.1859556287       -4.0553986532       -1.1207754493
  H         9.4039762172       -3.2633965177       -2.9589215942
  H         8.2481572209       -2.4531694988       -1.7459105875
  H        10.0100166429        3.0042349378        0.4385648268
  H         9.7512391296        1.5157480220        1.3462748632
  H         7.9034105755        3.7275985289        2.5434081480
  H         8.3757926781        1.8335727442        3.3218865047
  H         9.7456371596        2.8553154856        3.1084195433
  B        10.9574884442       -2.3028908090        1.4640740291
  F        10.7371714811       -3.3053320521        0.5233068718
  F        12.2762476799       -1.8593898619        1.2012095373
  F        10.4177445479       -0.8376819697        0.7467408106
  F        10.9181129158       -2.7013837717        2.9530808540
      24
 i =      187, time =      187.000, E =      -745.3799259853
  N        10.3324644625        0.6568993009       -1.2952419531
  C        10.8373705545       -0.0185322067       -2.1877746281
  N        10.3643228686       -1.0940137580       -2.7696307693
  C         7.3959418382        0.2937293691       -4.0129839314
  C         7.1952631158        1.3068927527       -3.2004921295
  C         9.2304939674        2.6762662561        1.1964420222
  C         8.7449380930        2.9481149080        2.4031595725
  C         9.0794180331       -3.1668643167       -1.9231833236
  H         6.8772735193        2.2951957434       -2.5879400637
  H         9.6483110756        0.6564380836       -0.6000263508
  H         7.7547014784       -0.7349162889       -4.3471713876
  H         9.1173637419       -4.0304409981       -1.1222046032
  H         9.3680637768       -3.2165037515       -2.9759625221
  H         8.2225398169       -2.4595149282       -1.7184589322
  H         9.9807071342        3.0586627055        0.4861773566
  H         9.7684070458        1.5833208275        1.4409884750
  H         7.8660231357        3.7314666924        2.4318685105
  H         8.3587112191        1.9530221640        3.4122962153
  H         9.6939351974        2.9263759947        3.0668962248
  B        10.9718109712       -2.3302970835        1.4713343084
  F        10.7492723083       -3.3481295725        0.5559968272
  F        12.2629695053       -1.8536517875        1.2049038331
  F        10.4235485026       -0.8773051420        0.7618352201
  F        10.9624606079       -2.7297235272        2.9735107914
      24
 i =      188, time =      188.000, E =      -745.3593936481
  N        10.2584464165        0.6971533563       -1.3157818784
  C        10.7775152666       -0.0056966438       -2.2223651330
  N        10.2963440892       -1.0904646792       -2.8179213841
  C         7.3057214992        0.3076612640       -4.0393680533
  C         7.1064509131        1.3172213562       -3.2162632938
  C         9.1717706224        2.6892177684        1.2148537142
  C         8.6891366829        2.9924272007        2.4039436130
  C         9.0569218332       -3.1591768122       -1.9133125835
  H         6.7053098520        2.3741459235       -2.6147880348
  H         9.6116442146        0.7235882562       -0.6555461329
  H         7.6877236973       -0.6912477753       -4.4086630407
  H         9.0560606208       -3.9988168996       -1.1296350045
  H         9.3393574847       -3.1734653497       -3.0048492123
  H         8.1956130858       -2.4597376631       -1.6892549272
  H         9.9508110184        3.1272657821        0.5180574651
  H         9.7811681616        1.6560587074        1.5237558691
  H         7.8382125776        3.7383430777        2.3289268036
  H         8.3452786725        2.0855471757        3.4786290231
  H         9.6463766149        3.0058505089        3.0315833384
  B        10.9856072524       -2.3564008133        1.4795486613
  F        10.7596226924       -3.3915955839        0.5885186049
  F        12.2482262366       -1.8476812428        1.2089839834
  F        10.4278355622       -0.9173109538        0.7772748284
  F        11.0048837828       -2.7575872074        2.9929500491
      24
 i =      189, time =      189.000, E =      -745.3569333678
  N        10.1890070155        0.7393758313       -1.3395063670
  C        10.7126047801        0.0043744135       -2.2562528652
  N        10.2290727954       -1.0868500967       -2.8671872881
  C         7.2151724690        0.3239237444       -4.0633878620
  C         7.0172801357        1.3271533145       -3.2329534123
  C         9.1174940071        2.6974417407        1.2299148352
  C         8.6290159840        3.0375055450        2.4104786936
  C         9.0338022642       -3.1511591271       -1.9033912389
  H         6.5431748431        2.4278515790       -2.6568229185
  H         9.5246763373        0.7895231570       -0.6582051742
  H         7.6199899808       -0.6450831963       -4.4717180905
  H         9.0040465299       -3.9668937008       -1.1387235706
  H         9.3147645595       -3.1349508569       -3.0349865853
  H         8.1678134903       -2.4531143259       -1.6593584664
  H         9.9142050817        3.2053784658        0.5387588521
  H         9.7892053474        1.7312884546        1.5920138536
  H         7.8113401951        3.7566476622        2.2384334673
  H         8.3339941325        2.2284813142        3.5199031771
  H         9.6059463573        3.0954242069        3.0041875499
  B        10.9984571086       -2.3812301863        1.4888843520
  F        10.7680497016       -3.4360248864        0.6206043882
  F        12.2322249887       -1.8414849287        1.2133278670
  F        10.4304346855       -0.9573168370        0.7931178934
  F        11.0452173761       -2.7852240433        3.0115206603
      24
 i =      190, time =      190.000, E =      -745.3689987013
  N        10.1237716775        0.7827690702       -1.3663336975
  C        10.6420973496        0.0121486688       -2.2888236940
  N        10.1627787948       -1.0826842551       -2.9169689475
  C         7.1242733153        0.3425300878       -4.0850665159
  C         6.9274367011        1.3371175589       -3.2504793105
  C         9.0684285590        2.7012699598        1.2415143750
  C         8.5650724947        3.0831806978        2.4226397463
  C         9.0100501472       -3.1421781872       -1.8946101151
  H         6.3941562028        2.4519524038       -2.7144861965
  H         9.4010360597        0.8544728382       -0.6225187472
  H         7.5518462900       -0.5978661542       -4.5363508055
  H         8.9629840383       -3.9417593428       -1.1440980648
  H         9.2913823248       -3.1015993633       -3.0566620303
  H         8.1405764389       -2.4398480076       -1.6297322705
  H         9.8648134428        3.2877819775        0.5529887648
  H         9.7925570852        1.8061210247        1.6441088998
  H         7.7770625374        3.7940486481        2.1619564407
  H         8.3228819228        2.3791840729        3.5356302525
  H         9.5732278033        3.1970847954        2.9838868206
  B        11.0099214012       -2.4049927116        1.4994774884
  F        10.7744214371       -3.4811650492        0.6523628497
  F        12.2151900436       -1.8351294809        1.2178081783
  F        10.4311384432       -0.9976252614        0.8094618975
  F        11.0835216938       -2.8122772380        3.0291040210
      24
 i =      191, time =      191.000, E =      -745.3813057040
  N        10.0610320456        0.8268938893       -1.3946003864
  C        10.5657195230        0.0179565679       -2.3197053147
  N        10.0976541064       -1.0775837564       -2.9668607166
  C         7.0331463769        0.3632844366       -4.1045728805
  C         6.8366618401        1.3474106339       -3.2688286735
  C         9.0247850447        2.7013118272        1.2501559082
  C         8.4980197895        3.1294202099        2.4398479516
  C         8.9855559680       -3.1316843895       -1.8877909401
  H         6.2602390475        2.4453373135       -2.7866233652
  H         9.2702213955        0.9156323231       -0.5800839022
  H         7.4830013931       -0.5496021457       -4.6020684688
  H         8.9334689512       -3.9291741338       -1.1414032655
  H         9.2674150931       -3.0745256084       -3.0635535448
  H         8.1156466336       -2.4209136149       -1.6015349722
  H         9.7986351413        3.3696947892        0.5641977932
  H         9.7916285542        1.8774834584        1.6795644013
  H         7.7319233169        3.8535421719        2.0995654120
  H         8.3092250910        2.5342638742        3.5268910001
  H         9.5461380080        3.3121545880        2.9673624583
  B        11.0195856887       -2.4280087535        1.5114278261
  F        10.7788242340       -3.5270465459        0.6839219580
  F        12.1975539820       -1.8287081894        1.2223255424
  F        10.4297350963       -1.0379070453        0.8261973680
  F        11.1195940313       -2.8388891181        3.0455087814
      24
 i =      192, time =      192.000, E =      -745.3961614810
  N         9.9998068025        0.8715563247       -1.4233232334
  C        10.4834184833        0.0220348251       -2.3488037018
  N        10.0338664915       -1.0712353943       -3.0165135266
  C         6.9419591716        0.3857898272       -4.1222782964
  C         6.7447793854        1.3582362387       -3.2879602016
  C         8.9863419530        2.6984606149        1.2567765501
  C         8.4286635631        3.1766347360        2.4608045212
  C         8.9601315047       -3.1194696210       -1.8831623153
  H         6.1426071870        2.4092423571       -2.8707501348
  H         9.1501282595        0.9702597559       -0.5504757469
  H         7.4126374021       -0.4991816944       -4.6674662752
  H         8.9160751386       -3.9305557595       -1.1298341927
  H         9.2417497008       -3.0542583665       -3.0530921314
  H         8.0949447624       -2.3975107147       -1.5758865480
  H         9.7136466035        3.4468381428        0.5746290332
  H         9.7872142081        1.9424485440        1.6987571356
  H         7.6780631289        3.9321825117        2.0515108355
  H         8.2894334801        2.6882608539        3.4990124170
  H         9.5206237143        3.4402869553        2.9498277988
  B        11.0270575279       -2.4506317486        1.5247935825
  F        10.7812531361       -3.5735921569        0.7150027174
  F        12.1798679446       -1.8222986619        1.2267898699
  F        10.4260431410       -1.0783505864        0.8430432978
  F        11.1534174185       -2.8653240239        3.0607845168
      24
 i =      193, time =      193.000, E =      -745.4062768470
  N         9.9397932471        0.9165063730       -1.4522364907
  C        10.3953371663        0.0245716194       -2.3760689942
  N         9.9715565953       -1.0633851148       -3.0655903119
  C         6.8509408212        0.4094997317       -4.1386531330
  C         6.6516884604        1.3696431578       -3.3078541853
  C         8.9523830698        2.6938469269        1.2624236927
  C         8.3579395159        3.2257198902        2.4832694800
  C         8.9336720722       -3.1057577960       -1.8803346250
  H         6.0403935100        2.3479800191       -2.9630154226
  H         9.0473163499        1.0171822922       -0.5413857243
  H         7.3396410050       -0.4452456135       -4.7309146919
  H         8.9107236619       -3.9423661336       -1.1126540052
  H         9.2140514148       -3.0410320144       -3.0261760667
  H         8.0800365352       -2.3710175266       -1.5532860588
  H         9.6097910129        3.5154496492        0.5854008689
  H         9.7804716584        1.9983977817        1.7033960335
  H         7.6211511600        4.0225575294        2.0193343128
  H         8.2591528406        2.8325772493        3.4661152397
  H         9.4917312605        3.5797129734        2.9268363067
  B        11.0320171734       -2.4732789502        1.5396140673
  F        10.7817968024       -3.6203429084        0.7460775324
  F        12.1624771931       -1.8160091097        1.2310987197
  F        10.4199607469       -1.1186274188        0.8598788660
  F        11.1851157862       -2.8911674461        3.0751082200
      24
 i =      194, time =      194.000, E =      -745.4082590143
  N         9.8808412031        0.9614526145       -1.4813724327
  C        10.3017761286        0.0257740300       -2.4015578138
  N         9.9107615140       -1.0538337808       -3.1138199509
  C         6.7603643434        0.4337851101       -4.1541996591
  C         6.5575869510        1.3813167402       -3.3285993254
  C         8.9220007103        2.6886685228        1.2680287606
  C         8.2868826384        3.2777661944        2.5040039570
  C         8.9060968144       -3.0910483532       -1.8784527960
  H         5.9494377327        2.2716266072       -3.0575778617
  H         8.9633758342        1.0564960586       -0.5545220396
  H         7.2628721423       -0.3866668164       -4.7908158081
  H         8.9168814618       -3.9580758256       -1.0954022679
  H         9.1851015151       -3.0347276343       -2.9874652144
  H         8.0716664458       -2.3429200131       -1.5340138918
  H         9.4884974049        3.5722997279        0.5966695130
  H         9.7729332712        2.0433233738        1.6959645676
  H         7.5664802092        4.1163083471        2.0042745025
  H         8.2139654092        2.9560764176        3.4539966489
  H         9.4547848044        3.7269887955        2.8954173678
  B        11.0342662766       -2.4963469229        1.5558976619
  F        10.7805786378       -3.6674924200        0.7769507538
  F        12.1454073964       -1.8099367873        1.2351926688
  F        10.4113243947       -1.1590046389        0.8768909522
  F        11.2142927767       -2.9165645005        3.0885880585
      24
 i =      195, time =      195.000, E =      -745.4127089401
  N         9.8228437714        1.0061078421       -1.5108862277
  C        10.2031538462        0.0258842110       -2.4253723361
  N         9.8513876843       -1.0424533692       -3.1609786626
  C         6.6704571531        0.4580600063       -4.1694752937
  C         6.4632283880        1.3922653680       -3.3504416229
  C         8.8941187058        2.6840724996        1.2743130456
  C         8.2164580647        3.3335332358        2.5199512291
  C         8.8772961794       -3.0758965543       -1.8763885609
  H         5.8587053044        2.1990610670       -3.1464538585
  H         8.8983751233        1.0884139294       -0.5897563200
  H         7.1816186113       -0.3231795311       -4.8459920071
  H         8.9333861986       -3.9708023358       -1.0833616922
  H         9.1564508190       -3.0347644904       -2.9453535761
  H         8.0696092145       -2.3142004145       -1.5180906822
  H         9.3522870855        3.6148525078        0.6077991072
  H         9.7661805816        2.0759487965        1.6791875739
  H         7.5170139768        4.2061830722        2.0068191535
  H         8.1523073840        3.0512668107        3.4884851063
  H         9.4057896655        3.8775363385        2.8545502164
  B        11.0337508793       -2.5201822088        1.5736087311
  F        10.7775844176       -3.7145268016        0.8077813998
  F        12.1286529320       -1.8040980854        1.2391007268
  F        10.3998987890       -1.1991577906        0.8942617675
  F        11.2412607414       -2.9416738067        3.1010742112
      24
 i =      196, time =      196.000, E =      -745.4215825533
  N         9.7656838547        1.0501078178       -1.5409267258
  C        10.0999633227        0.0251948542       -2.4475560405
  N         9.7933082077       -1.0291731143       -3.2068895778
  C         6.5814508734        0.4816981419       -4.1850728273
  C         6.3699477541        1.4009607846       -3.3735323366
  C         8.8676386613        2.6810269495        1.2817899232
  C         8.1473509604        3.3927453257        2.5306516206
  C         8.8473418811       -3.0607927023       -1.8729363513
  H         5.7494253680        2.1567970708       -3.2213574047
  H         8.8522767149        1.1130516996       -0.6466808400
  H         7.0958097688       -0.2556335819       -4.8958150055
  H         8.9584354048       -3.9750412530       -1.0801116168
  H         9.1301266248       -3.0402953209       -2.9110876846
  H         8.0727220424       -2.2852726206       -1.5051232634
  H         9.2050156051        3.6418623666        0.6174417998
  H         9.7614841821        2.0957830384        1.6556368359
  H         7.4735669638        4.2873296652        2.0258805822
  H         8.0760432357        3.1218573128        3.5682081260
  H         9.3416823751        4.0263305212        2.8046465068
  B        11.0305462855       -2.5450313666        1.5926623772
  F        10.7729992001       -3.7614544037        0.8387820079
  F        12.1124810657       -1.7984871946        1.2428987623
  F        10.3853310353       -1.2392890782        0.9117903285
  F        11.2658220183       -2.9661810856        3.1124349669
      24
 i =      197, time =      197.000, E =      -745.4402017386
  N         9.7092281286        1.0931768070       -1.5716351087
  C         9.9927643306        0.0240498070       -2.4681843666
  N         9.7364006624       -1.0139672859       -3.2514215556
  C         6.4936057872        0.5040010570       -4.2016863226
  C         6.2786365823        1.4068658944       -3.3974164957
  C         8.8416288963        2.6802545819        1.2908475490
  C         8.0800284588        3.4544037950        2.5380717688
  C         8.8164021333       -3.0461342514       -1.8671795441
  H         5.6073134572        2.1612808341       -3.2787904896
  H         8.8244679138        1.1301550043       -0.7247873782
  H         7.0060753489       -0.1859986242       -4.9407804200
  H         8.9897243313       -3.9672765092       -1.0871310478
  H         9.1083045220       -3.0504416159       -2.8947730049
  H         8.0790971674       -2.2560183341       -1.4942933876
  H         9.0509977175        3.6529218065        0.6236265964
  H         9.7590681557        2.1035342676        1.6273607564
  H         7.4350855221        4.3572229921        2.0587854080
  H         7.9893533461        3.1781298424        3.6665180767
  H         9.2606865338        4.1686571940        2.7474634237
  B        11.0248320002       -2.5710901276        1.6129618364
  F        10.7668678569       -3.8081684222        0.8697009980
  F        12.0972049570       -1.7931261929        1.2466575670
  F        10.3673036523       -1.2791918483        0.9291963975
  F        11.2876960420       -2.9901361656        3.1225465475
      24
 i =      198, time =      198.000, E =      -745.4539931074
  N         9.6534142934        1.1349363551       -1.6032599024
  C         9.8822898547        0.0228077810       -2.4873829902
  N         9.6805430679       -0.9968569179       -3.2944650367
  C         6.4071208930        0.5242360131       -4.2200566986
  C         6.1882844591        1.4119357763       -3.4209735267
  C         8.8153118094        2.6822181602        1.3018029505
  C         8.0148828440        3.5175026664        2.5443315515
  C         8.7847924893       -3.0322085082       -1.8589720935
  H         5.4403404642        2.2008010208       -3.3219173826
  H         8.8127317834        1.1396470843       -0.8217334280
  H         6.9138104638       -0.1170693270       -4.9826692407
  H         9.0247636267       -3.9460861448       -1.1039004007
  H         9.0908431821       -3.0643759652       -2.8997223700
  H         8.0862491164       -2.2255495369       -1.4845243064
  H         8.8945268404        3.6486754278        0.6242005459
  H         9.7576078691        2.1013185482        1.5953707442
  H         7.3984034708        4.4158332529        2.1016070178
  H         7.8967529762        3.2289433225        3.7578922798
  H         9.1625159074        4.3004290119        2.6853772728
  B        11.0168852372       -2.5984413461        1.6343652592
  F        10.7593583502       -3.8542658574        0.9009296608
  F        12.0827527172       -1.7880105850        1.2504643524
  F        10.3458121114       -1.3190935679        0.9466169351
  F        11.3072043675       -3.0138433402        3.1315030444
      24
 i =      199, time =      199.000, E =      -745.4509501946
  N         9.5984988203        1.1750955554       -1.6363018703
  C         9.7690428275        0.0218404420       -2.5053029679
  N         9.6255414094       -0.9778823504       -3.3359173766
  C         6.3220983441        0.5418234675       -4.2407943831
  C         6.0968929677        1.4190219210       -3.4430128746
  C         8.7881074171        2.6871267262        1.3148848653
  C         7.9523225382        3.5811537076        2.5508681335
  C         8.7531754817       -3.0191736850       -1.8490626311
  H         5.2687011899        2.2516802317       -3.3552147066
  H         8.8099025645        1.1418761560       -0.9307041190
  H         6.8211490848       -0.0520980045       -5.0240051400
  H         9.0616556848       -3.9121112320       -1.1280163895
  H         9.0748110857       -3.0809475914       -2.9203436404
  H         8.0917141540       -2.1926925798       -1.4746946538
  H         8.7394992111        3.6302878391        0.6171110216
  H         9.7543189552        2.0922046553        1.5600771729
  H         7.3587365541        4.4658745952        2.1488180992
  H         7.8021064164        3.2795257569        3.8274935165
  H         9.0485072647        4.4186039867        2.6212008988
  B        11.0070527579       -2.6270292271        1.6566756285
  F        10.7506595016       -3.8998652920        0.9322627606
  F        12.0687828820       -1.7831670347        1.2544221751
  F        10.3211566095       -1.3589241135        0.9642971243
  F        11.3243892705       -3.0369364700        3.1394262597
      24
 i =      200, time =      200.000, E =      -745.4340380899
  N         9.5453411217        1.2133256972       -1.6717877364
  C         9.6536501948        0.0215025331       -2.5221773694
  N         9.5711881850       -0.9571052189       -3.3756875262
  C         6.2385248931        0.5565567188       -4.2641251729
  C         6.0029806549        1.4300087319       -3.4627654615
  C         8.7596890914        2.6950315938        1.3301626152
  C         7.8927954350        3.6444872825        2.5585925350
  C         8.7221016373       -3.0070213778       -1.8386753237
  H         5.1082750732        2.2967171399       -3.3813615255
  H         8.7992852018        1.1373405838       -1.0365527765
  H         6.7304697018        0.0059080976       -5.0681342248
  H         9.0990085037       -3.8677689114       -1.1554279079
  H         9.0559871665       -3.0984814156       -2.9465278938
  H         8.0937803337       -2.1569183890       -1.4640420297
  H         8.5890640446        3.5986695544        0.6009815408
  H         9.7456823979        2.0797930473        1.5220575746
  H         7.3093782286        4.5122360255        2.1944665254
  H         7.7086319899        3.3328646749        3.8682225165
  H         8.9214647361        4.5209974519        2.5580448453
  B        10.9956746072       -2.6567811452        1.6796635365
  F        10.7409984380       -3.9445831395        0.9637303538
  F        12.0549011847       -1.7786565888        1.2586616948
  F        10.2931515381       -1.3989130901        0.9822535382
  F        11.3389588563       -3.0593313996        3.1464386426
      24
 i =      201, time =      201.000, E =      -745.4212445713
  N         9.4953174910        1.2494991412       -1.7111132986
  C         9.5369398756        0.0221191696       -2.5383679313
  N         9.5172719462       -0.9346221538       -3.4136953073
  C         6.1562005703        0.5687484160       -4.2898545291
  C         5.9058662600        1.4454942956       -3.4801220783
  C         8.7297910860        2.7059522285        1.3475019814
  C         7.8366773149        3.7067101693        2.5680590045
  C         8.6919744492       -2.9955497103       -1.8290092848
  H         4.9676411798        2.3271855565       -3.4017023070
  H         8.7557306691        1.1255974414       -1.1172654363
  H         6.6436682445        0.0547581339       -5.1175344908
  H         9.1366276705       -3.8171069861       -1.1810052145
  H         9.0303939846       -3.1151653754       -2.9689290253
  H         8.0918433496       -2.1186690020       -1.4524103648
  H         8.4459286215        3.5537291210        0.5757956413
  H         9.7283656994        2.0676519046        1.4818235679
  H         7.2434435543        4.5602718967        2.2325665662
  H         7.6190376176        3.3907853034        3.8775414058
  H         8.7854840605        4.6068476656        2.4989269116
  B        10.9830584746       -2.6875401430        1.7031085011
  F        10.7304118268       -3.9885608787        0.9955411148
  F        12.0409392459       -1.7745729678        1.2632742808
  F        10.2616953438       -1.4390421008        1.0002320246
  F        11.3506982180       -3.0813435607        3.1526597922
      24
 i =      202, time =      202.000, E =      -745.4278619177
  N         9.4488998830        1.2835473426       -1.7547266187
  C         9.4196972461        0.0239164120       -2.5543312872
  N         9.4635220160       -0.9105654338       -3.4498783530
  C         6.0748358821        0.5791379332       -4.3173618646
  C         5.8054694257        1.4650869988       -3.4955953333
  C         8.6981630368        2.7198992287        1.3665793698
  C         7.7839873282        3.7673077006        2.5794544272
  C         8.6629396995       -2.9843808553       -1.8209466958
  H         4.8506148690        2.3393785566       -3.4171046072
  H         8.6662078902        1.1062916411       -1.1623606773
  H         6.5616468181        0.0939195238       -5.1729092840
  H         9.1755511661       -3.7643998554       -1.1998382079
  H         8.9950437642       -3.1292102388       -2.9813670825
  H         8.0863963259       -2.0800415144       -1.4402879791
  H         8.3123995453        3.4947244058        0.5433145990
  H         9.6999370032        2.0588337895        1.4408012516
  H         7.1558936328        4.6123578787        2.2592684928
  H         7.5358832690        3.4540908756        3.8555268135
  H         8.6459075273        4.6769873777        2.4464685275
  B        10.9694740351       -2.7191185026        1.7267774574
  F        10.7189363446       -4.0316193224        1.0273168571
  F        12.0268902895       -1.7710005853        1.2683178428
  F        10.2272872063       -1.4794779391        1.0182631161
  F        11.3596707406       -3.1029205452        3.1581401143
      24
 i =      203, time =      203.000, E =      -745.4415858288
  N         9.4044202759        1.3151368601       -1.8013795642
  C         9.3028202126        0.0270327245       -2.5705445360
  N         9.4096637699       -0.8850886131       -3.4841774400
  C         5.9941582242        0.5887110773       -4.3458405891
  C         5.7021178261        1.4877608298       -3.5100982618
  C         8.6645717263        2.7368154964        1.3869432705
  C         7.7342553281        3.8262568853        2.5925325208
  C         8.6348981419       -2.9731058676       -1.8149474607
  H         4.7576411172        2.3328300438       -3.4279724458
  H         8.5473942506        1.0842832791       -1.1845021391
  H         6.4837068465        0.1247936946       -5.2321911473
  H         9.2168106836       -3.7127460849       -1.2083008398
  H         8.9480480792       -3.1393539372       -2.9810759270
  H         8.0784005085       -2.0438564065       -1.4284914913
  H         8.1903496943        3.4207290998        0.5066173824
  H         9.6590260764        2.0553882407        1.4004773822
  H         7.0462549671        4.6648650973        2.2731399722
  H         7.4614061671        3.5227189976        3.8047357476
  H         8.5090342590        4.7342295518        2.4027884512
  B        10.9551326789       -2.7513478245        1.7503909275
  F        10.7064023970       -4.0736606509        1.0594801474
  F        12.0126429994       -1.7679937925        1.2738443667
  F        10.1897405676       -1.5202614709        1.0366547407
  F        11.3659616443       -3.1237550526        3.1629318605
      24
 i =      204, time =      204.000, E =      -745.4470450645
  N         9.3597051175        1.3437408496       -1.8495238629
  C         9.1870012242        0.0315804811       -2.5874093353
  N         9.3554708601       -0.8583429445       -3.5165465342
  C         5.9138509743        0.5984806458       -4.3745758317
  C         5.5963802038        1.5121003193       -3.5247164931
  C         8.6286392655        2.7565638316        1.4080663718
  C         7.6866724371        3.8839078568        2.6066123568
  C         8.6078818644       -2.9614755590       -1.8110154031
  H         4.6864104212        2.3096508846       -3.4342756878
  H         8.4239241867        1.0676113588       -1.2010740323
  H         6.4082404120        0.1496702310       -5.2913073081
  H         9.2606280392       -3.6624526353       -1.2054941112
  H         8.8889261735       -3.1450294682       -2.9681738536
  H         8.0687706656       -2.0130832207       -1.4178173658
  H         8.0818626498        3.3315604163        0.4698952189
  H         9.6056341275        2.0584830065        1.3629028078
  H         6.9186601489        4.7101820038        2.2751623282
  H         7.3971539421        3.5955497001        3.7311949094
  H         8.3814305428        4.7835528642        2.3691671583
  B        10.9402088113       -2.7839712665        1.7736857228
  F        10.6926659279       -4.1147452053        1.0917091622
  F        11.9978742228       -1.7656031346        1.2798721893
  F        10.1495904121       -1.5615415850        1.0555646018
  F        11.3696718757       -3.1440389402        3.1670513870
      24
 i =      205, time =      205.000, E =      -745.4403693842
  N         9.3132826151        1.3689485589       -1.8981959159
  C         9.0729842468        0.0376626693       -2.6052560440
  N         9.3006949442       -0.8304716968       -3.5469194665
  C         5.8336216823        0.6093934094       -4.4028928628
  C         5.4892901305        1.5364694941       -3.5405212105
  C         8.5900620518        2.7789258128        1.4293668993
  C         7.6402690073        3.9407013102        2.6204923798
  C         8.5820091385       -2.9494641067       -1.8087408154
  H         4.6305024077        2.2755613329       -3.4354392790
  H         8.3113439646        1.0624437750       -1.2221871366
  H         6.3333139640        0.1709531022       -5.3456327578
  H         9.3046967123       -3.6111624974       -1.1933001125
  H         8.8180330000       -3.1464662990       -2.9452363460
  H         8.0579554967       -1.9898670351       -1.4087475215
  H         7.9882849695        3.2283869711        0.4378130851
  H         9.5411591737        2.0681141231        1.3300604760
  H         6.7800321324        4.7404857008        2.2672380295
  H         7.3430412856        3.6696169273        3.6473457331
  H         8.2689379927        4.8317991596        2.3454885801
  B        10.9248032667       -2.8168187963        1.7964375902
  F        10.6777470366       -4.1546662405        1.1241003429
  F        11.9821705688       -1.7638920304        1.2863418860
  F        10.1069000450       -1.6034517535        1.0748267461
  F        11.3708427834       -3.1640070122        3.1705317579
      24
 i =      206, time =      206.000, E =      -745.4189712769
  N         9.2643257688        1.3905703440       -1.9468870427
  C         8.9613300858        0.0453656964       -2.6243938652
  N         9.2450677361       -0.8016002812       -3.5752339645
  C         5.7532044314        0.6222283336       -4.4302205008
  C         5.3823318776        1.5590456124       -3.5585236750
  C         8.5484752452        2.8037067282        1.4503420280
  C         7.5944490045        3.9970731211        2.6321680075
  C         8.5574440028       -2.9371343819       -1.8073852257
  H         4.5775721119        2.2414586811       -3.4298768205
  H         8.2168478095        1.0720682058       -1.2519230436
  H         6.2572246619        0.1908427151       -5.3911764540
  H         9.3454819586       -3.5559868597       -1.1754705249
  H         8.7364643257       -3.1448437402       -2.9174756071
  H         8.0458351446       -1.9752404013       -1.4013041239
  H         7.9101129533        3.1138576074        0.4146344147
  H         9.4684643435        2.0834886881        1.3038604841
  H         6.6379478576        4.7501184504        2.2515610124
  H         7.2950194775        3.7389401239        3.5757674809
  H         8.1757294597        4.8858471165        2.3305765299
  B        10.9089444775       -2.8496837573        1.8184102678
  F        10.6619039939       -4.1935586619        1.1567285014
  F        11.9652181664       -1.7629263693        1.2931386564
  F        10.0622407755       -1.6459635474        1.0944076890
  F        11.3694810484       -3.1834940689        3.1734446493
      24
 i =      207, time =      207.000, E =      -745.4027167115
  N         9.2123983840        1.4085738916       -1.9953297108
  C         8.8526049170        0.0547342585       -2.6451134609
  N         9.1883921071       -0.7718530089       -3.6014409475
  C         5.6723133023        0.6375689471       -4.4561828673
  C         5.2773935373        1.5777784344       -3.5796810447
  C         8.5036285104        2.8306303224        1.4706150691
  C         7.5491699271        4.0536269082        2.6389684432
  C         8.5344739817       -2.9244967811       -1.8060258582
  H         4.5089220618        2.2231395521       -3.4143198162
  H         8.1431580265        1.0980380988       -1.2914871842
  H         6.1788408703        0.2108704179       -5.4250684028
  H         9.3788141535       -3.4945466049       -1.1562362672
  H         8.6458826173       -3.1423580373       -2.8920698731
  H         8.0317725964       -1.9690698702       -1.3951278792
  H         7.8469539186        2.9918671124        0.4041055391
  H         9.3914114762        2.1030559113        1.2863411188
  H         6.4999055852        4.7366016643        2.2304282593
  H         7.2453680813        3.7951945603        3.5466212582
  H         8.1029807209        4.9505744337        2.3232954076
  B        10.8925818059       -2.8824053471        1.8393745059
  F        10.6453533417       -4.2312316829        1.1893023366
  F        11.9468998309       -1.7627389515        1.3001530603
  F        10.0155232388       -1.6893712512        1.1145999741
  F        11.3656166488       -3.2022870585        3.1758590468
      24
 i =      208, time =      208.000, E =      -745.4167925947
  N         9.1572148304        1.4230054255       -2.0433292410
  C         8.7472967423        0.0657626108       -2.6676584117
  N         9.1304889741       -0.7413602144       -3.6255081912
  C         5.5907124519        0.6557635557       -4.4804278305
  C         5.1761008569        1.5911346846       -3.6047706067
  C         8.4552857931        2.8593356398        1.4899212588
  C         7.5043704910        4.1108141543        2.6393183586
  C         8.5133682286       -2.9114740714       -1.8037953936
  H         4.4088702857        2.2336104043       -3.3846114125
  H         8.0909847011        1.1409923627       -1.3409968848
  H         6.0977180961        0.2316286534       -5.4464257751
  H         9.4015487147       -3.4259355221       -1.1395153031
  H         8.5479326837       -3.1417373348       -2.8762863064
  H         8.0145996036       -1.9698787787       -1.3893936803
  H         7.7972302036        2.8669355373        0.4087988846
  H         9.3144703995        2.1251376040        1.2791578050
  H         6.3727902722        4.6998601295        2.2061212019
  H         7.1892521207        3.8336978473        3.5758583335
  H         8.0485119339        5.0267783446        2.3232545713
  B        10.8756344458       -2.9148363672        1.8591253738
  F        10.6280162929       -4.2679006636        1.2221918292
  F        11.9271923809       -1.7633155750        1.3072818281
  F         9.9674840943       -1.7334502963        1.1356170870
  F        11.3592543816       -3.2205901324        3.1778470015
      24
 i =      209, time =      209.000, E =      -745.4453513877
  N         9.0986218188        1.4339891339       -2.0907461894
  C         8.6457419111        0.0783929676       -2.6922159233
  N         9.0711655016       -0.7102545340       -3.6474588097
  C         5.5082350430        0.6769357947       -4.5028024558
  C         5.0783174601        1.5992844763       -3.6339257368
  C         8.4034250174        2.8895550168        1.5081015073
  C         7.4594056603        4.1683522396        2.6343492570
  C         8.4943020686       -2.8979943934       -1.8002227913
  H         4.2810214134        2.2694928265       -3.3399884738
  H         8.0599315559        1.2014704970       -1.3996083684
  H         6.0141243848        0.2529560879       -5.4557194535
  H         9.4117781520       -3.3507969975       -1.1284963953
  H         8.4437715721       -3.1452849677       -2.8740419909
  H         7.9926441503       -1.9750694307       -1.3828519213
  H         7.7581688369        2.7441047176        0.4300318295
  H         9.2422349187        2.1483303774        1.2838379072
  H         6.2625887881        4.6418510517        2.1807324842
  H         7.1319263759        3.8590739934        3.6463674097
  H         8.0077778422        5.1114037284        2.3307484923
  B        10.8579953362       -2.9468188696        1.8774428955
  F        10.6096598882       -4.3034175578        1.2549208437
  F        11.9058459460       -1.7646332111        1.3144410598
  F         9.9180992637       -1.7785249826        1.1572263172
  F        11.3503513407       -3.2386832254        3.1795486317
      24
 i =      210, time =      210.000, E =      -745.4684196407
  N         9.0366328597        1.4417243719       -2.1375285168
  C         8.5482833658        0.0925159575       -2.7189304315
  N         9.0102724647       -0.6787023350       -3.6673716372
  C         5.4248148336        0.7009763038       -4.5233464598
  C         4.9824260176        1.6037904233       -3.6664879516
  C         8.3481254242        2.9209592734        1.5251165443
  C         7.4134002291        4.2255749975        2.6262142220
  C         8.4773345373       -2.8840792496       -1.7955077557
  H         4.1442307988        2.3145445025       -3.2861260916
  H         8.0480170819        1.2795943049       -1.4655408418
  H         5.9288896744        0.2743062022       -5.4551223655
  H         9.4093203798       -3.2709416851       -1.1252191564
  H         8.3343848020       -3.1537736667       -2.8824816525
  H         7.9640602557       -1.9815026781       -1.3740939825
  H         7.7258789835        2.6278286993        0.4678121481
  H         9.1786265066        2.1720324589        1.3018935114
  H         6.1746897278        4.5658433562        2.1564868615
  H         7.0823820875        3.8805668048        3.7287207223
  H         7.9756123652        5.1992181204        2.3462291123
  B        10.8395359409       -2.9782491163        1.8941078608
  F        10.5902458490       -4.3378506970        1.2877057406
  F        11.8825164771       -1.7666786727        1.3216484828
  F         9.8676646477       -1.8243148202        1.1793183204
  F        11.3389007630       -3.2564417138        3.1811475420
      24
 i =      211, time =      211.000, E =      -745.4791318730
  N         8.9714836422        1.4464825034       -2.1837350042
  C         8.4551248336        0.1080202441       -2.7478689507
  N         8.9477458551       -0.6468992802       -3.6853874204
  C         5.3404837788        0.7275304387       -4.5422178126
  C         4.8867656509        1.6064060486       -3.7013181340
  C         8.2896548033        2.9531614236        1.5410629873
  C         7.3659574571        4.2819664131        2.6164133057
  C         8.4622602038       -2.8697939851       -1.7904118182
  H         4.0162195540        2.3535282301       -3.2312130830
  H         8.0506484454        1.3750472755       -1.5353111546
  H         5.8435526649        0.2943279969       -5.4481280746
  H         9.3960817911       -3.1890515057       -1.1302746816
  H         8.2219022355       -3.1662120840       -2.8931675533
  H         7.9277592381       -1.9864680258       -1.3620654204
  H         7.6962887346        2.5223096573        0.5213131519
  H         9.1261214098        2.1972083385        1.3346263390
  H         6.1129905446        4.4766310791        2.1354812336
  H         7.0459123571        3.9049701123        3.8017706010
  H         7.9463409748        5.2843196732        2.3697047575
  B        10.8200651180       -3.0089807133        1.9089123944
  F        10.5701292241       -4.3712766931        1.3204015385
  F        11.8572328934       -1.7694544532        1.3289849719
  F         9.8165242383       -1.8711758521        1.2021973391
  F        11.3249675992       -3.2736122533        3.1828109680
      24
 i =      212, time =      212.000, E =      -745.4863742597
  N         8.9038303580        1.4485684024       -2.2297384188
  C         8.3663147911        0.1248885522       -2.7788583153
  N         8.8835920516       -0.6150892693       -3.7017295133
  C         5.2553930146        0.7560161510       -4.5597283044
  C         4.7901556856        1.6086139787       -3.7371110594
  C         8.2284756331        2.9857959759        1.5560963045
  C         7.3169867076        4.3371093165        2.6057109310
  C         8.4484637838       -2.8550978538       -1.7858609755
  H         3.9074180812        2.3773904527       -3.1825247445
  H         8.0582504154        1.4870939802       -1.6024241133
  H         5.7600460541        0.3110634686       -5.4389638789
  H         9.3762130355       -3.1082837198       -1.1426371863
  H         8.1103945937       -3.1807701620       -2.8965400375
  H         7.8834072401       -1.9888707371       -1.3464324481
  H         7.6652288313        2.4305065669        0.5888987788
  H         9.0856363040        2.2264556432        1.3830325311
  H         6.0794943347        4.3801447377        2.1193168219
  H         7.0236846731        3.9358970169        3.8542026291
  H         7.9153307898        5.3616071903        2.4004753819
  B        10.7993934510       -3.0389173526        1.9216909821
  F        10.5494254775       -4.4035395612        1.3528354490
  F        11.8300713011       -1.7729175889        1.3365228314
  F         9.7644946914       -1.9190165247        1.2258606897
  F        11.3088036735       -3.2902396777        3.1847033498
      24
 i =      213, time =      213.000, E =      -745.4958788668
  N         8.8348105544        1.4481791993       -2.2762359116
  C         8.2817079966        0.1432672138       -2.8115679865
  N         8.8178585272       -0.5835748468       -3.7167082502
  C         5.1698611719        0.7857097284       -4.5764565969
  C         4.6917763741        1.6116824116       -3.7725710488
  C         8.1651550984        3.0183785992        1.5704183496
  C         7.2666997756        4.3905010428        2.5945292219
  C         8.4349472799       -2.8397633781       -1.7826271247
  H         3.8222873445        2.3818567065       -3.1451258599
  H         8.0556322139        1.6151699321       -1.6567968982
  H         5.6800363152        0.3227278675       -5.4314538951
  H         9.3557671322       -3.0316924501       -1.1597876355
  H         8.0046244008       -3.1957322923       -2.8853939803
  H         7.8320581572       -1.9895974101       -1.3277880337
  H         7.6291263037        2.3543228341        0.6687051529
  H         9.0562969202        2.2633193024        1.4476936854
  H         6.0738302477        4.2831230899        2.1089385234
  H         7.0151652802        3.9752217953        3.8808510714
  H         7.8788187906        5.4275480950        2.4368877659
  B        10.7773552615       -3.0679657537        1.9323320771
  F        10.5278153885       -4.4349941970        1.3852527655
  F        11.8006537476       -1.7770419165        1.3443665076
  F         9.7120143399       -1.9677294819        1.2499687255
  F        11.2907623034       -3.3065586605        3.1869537285
      24
 i =      214, time =      214.000, E =      -745.5157395253
  N         8.7654459346        1.4453198126       -2.3238632114
  C         8.2009919227        0.1634991088       -2.8454319710
  N         8.7506631916       -0.5527310964       -3.7307213581
  C         5.0843880447        0.8156673786       -4.5932497678
  C         4.5909493615        1.6167363476       -3.8063739278
  C         8.1003494233        3.0505843592        1.5842720286
  C         7.2155365022        4.4415923899        2.5831742498
  C         8.4205370441       -2.8234603736       -1.7812072389
  H         3.7619799524        2.3656837972       -3.1225117188
  H         8.0305378134        1.7603747009       -1.6907269966
  H         5.6044155788        0.3283676565       -5.4277879344
  H         9.3415970138       -2.9616056421       -1.1785697587
  H         7.9089621651       -3.2098333314       -2.8558114028
  H         7.7759571365       -1.9909725486       -1.3072676885
  H         7.5855657367        2.2947984745        0.7586630800
  H         9.0356245121        2.3118535658        1.5278574955
  H         6.0924838937        4.1925137129        2.1044577207
  H         7.0188185564        4.0234014771        3.8795572736
  H         7.8340490805        5.4804537104        2.4763270827
  B        10.7537800501       -3.0960209849        1.9407573573
  F        10.5053389478       -4.4653839769        1.4172042231
  F        11.7690829807       -1.7818946411        1.3525247011
  F         9.6592766742       -2.0175805187        1.2747559586
  F        11.2708513956       -3.3226818832        3.1896768824
      24
 i =      215, time =      215.000, E =      -745.5432093396
  N         8.6955973100        1.4402779368       -2.3722761933
  C         8.1237433314        0.1860220999       -2.8797416276
  N         8.6822095274       -0.5230346535       -3.7442579157
  C         4.9996003236        0.8449032322       -4.6110784082
  C         4.4871344649        1.6246675289       -3.8374122449
  C         8.0347637981        3.0820913680        1.5979937462
  C         7.1640448926        4.4899277306        2.5719944579
  C         8.4042105833       -2.8059145250       -1.7817595254
  H         3.7250916902        2.3298679027       -3.1163823696
  H         7.9873464720        1.9197612746       -1.7101190554
  H         5.5329512574        0.3281963974       -5.4279998674
  H         9.3390341778       -2.8991131294       -1.1967827601
  H         7.8269233181       -3.2223861507       -2.8070777401
  H         7.7184340646       -1.9955621000       -1.2863691924
  H         7.5330583970        2.2521326876        0.8566688093
  H         9.0197655328        2.3754613494        1.6214729091
  H         6.1284703982        4.1144740156        2.1048121835
  H         7.0324634268        4.0802743995        3.8503441024
  H         7.7796246033        5.5203817543        2.5159977580
  B        10.7284931801       -3.1230328547        1.9469831714
  F        10.4824115354       -4.4949950488        1.4489618887
  F        11.7353988175       -1.7874692327        1.3610102242
  F         9.6061071533       -2.0682616662        1.3004153178
  F        11.2489007247       -3.3383481954        3.1929981433
      24
 i =      216, time =      216.000, E =      -745.5626834460
  N         8.6244641184        1.4340916915       -2.4203282959
  C         8.0494140644        0.2112590874       -2.9138187063
  N         8.6127727858       -0.4950472148       -3.7578857723
  C         4.9161047761        0.8726287570       -4.6307828272
  C         4.3802099844        1.6358818557       -3.8650081575
  C         7.9691746440        3.1127382906        1.6120384311
  C         7.1130094859        4.5350848171        2.5613370214
  C         8.3854203580       -2.7870023901       -1.7840383077
  H         3.7073976949        2.2778078378       -3.1260731424
  H         7.9404258844        2.0815452164       -1.7308341626
  H         5.4643532798        0.3236080269       -5.4304963218
  H         9.3491244341       -2.8437293519       -1.2145135348
  H         7.7607851186       -3.2333309092       -2.7410093211
  H         7.6627310581       -2.0052217307       -1.2664152542
  H         7.4713220876        2.2255425480        0.9607360953
  H         9.0040562054        2.4564243698        1.7252161043
  H         6.1710063993        4.0531370773        2.1076178397
  H         7.0536228781        4.1444525934        3.7952203140
  H         7.7155480072        5.5494361459        2.5523861430
  B        10.7013704794       -3.1489316385        1.9511001741
  F        10.4588543606       -4.5238943623        1.4801608780
  F        11.6993391109       -1.7938634743        1.3696590475
  F         9.5529214611       -2.1198829791        1.3265568850
  F        11.2250460659       -3.3533764468        3.1970138583
      24
 i =      217, time =      217.000, E =      -745.5699340302
  N         8.5516077094        1.4280978622       -2.4670508613
  C         7.9773753732        0.2395234850       -2.9470510349
  N         8.5426487337       -0.4693637626       -3.7722021281
  C         4.8342409916        0.8984217412       -4.6527826349
  C         4.2707091374        1.6499501241       -3.8893944699
  C         7.9043584430        3.1425433312        1.6269122819
  C         7.0632052381        4.5768648623        2.5514439541
  C         8.3642140781       -2.7666683674       -1.7874149134
  H         3.7004743674        2.2171165430       -3.1460619499
  H         7.8993024927        2.2317830819       -1.7651996221
  H         5.3968201903        0.3166846004       -5.4331566444
  H         9.3679877683       -2.7944063366       -1.2341000408
  H         7.7111239937       -3.2436640550       -2.6621031839
  H         7.6116486644       -2.0206042445       -1.2478694852
  H         7.4009827134        2.2136972702        1.0688682224
  H         8.9837002372        2.5552980447        1.8345673234
  H         6.2075788220        4.0096960817        2.1096464241
  H         7.0795847330        4.2134431350        3.7189563085
  H         7.6431282060        5.5718172802        2.5822999960
  B        10.6723418650       -3.1736612531        1.9532788923
  F        10.4343574635       -4.5519198878        1.5107255736
  F        11.6612087334       -1.8011537424        1.3782853659
  F         9.4998248502       -2.1725724519        1.3533165452
  F        11.1997252564       -3.3678158760        3.2017454717
      24
 i =      218, time =      218.000, E =      -745.5604577638
  N         8.4771122415        1.4234821923       -2.5118310308
  C         7.9069989878        0.2708781186       -2.9790760747
  N         8.4721095729       -0.4465530349       -3.7877531331
  C         4.7539853071        0.9223945809       -4.6769817224
  C         4.1599682888        1.6654421450       -3.9120844913
  C         7.8410384493        3.1716382535        1.6430727755
  C         7.0151344100        4.6152999589        2.5421226260
  C         8.3411059093       -2.7447955139       -1.7910528263
  H         3.6901059831        2.1614018856       -3.1614181983
  H         7.8664474263        2.3606769846       -1.8184322357
  H         5.3286212753        0.3095174219       -5.4343356199
  H         9.3888976341       -2.7503637393       -1.2589705600
  H         7.6762623506       -3.2557541865       -2.5770705487
  H         7.5674116430       -2.0410222403       -1.2306046017
  H         7.3231769981        2.2148027558        1.1790447308
  H         8.9542362153        2.6706402609        1.9446818907
  H         6.2261238623        3.9832131217        2.1078356345
  H         7.1081244255        4.2830222655        3.6311778211
  H         7.5650498161        5.5939504452        2.6023855797
  B        10.6413318554       -3.1972088834        1.9537923092
  F        10.4092963006       -4.5794474638        1.5407845257
  F        11.6206695555       -1.8094295780        1.3867327772
  F         9.4466466488       -2.2260018418        1.3808865975
  F        11.1726969560       -3.3818998762        3.2072470536
      24
 i =      219, time =      219.000, E =      -745.5471048273
  N         8.4013388762        1.4212471530       -2.5542688238
  C         7.8377270521        0.3051249480       -3.0097163863
  N         8.4013595683       -0.4270849950       -3.8049472567
  C         4.6750115214        0.9449925571       -4.7028970615
  C         4.0498207975        1.6803288088       -3.9356971254
  C         7.7797894064        3.2003966827        1.6608481714
  C         6.9688847247        4.6505148419        2.5324784657
  C         8.3168986817       -2.7212280120       -1.7940950506
  H         3.6597039713        2.1276871758       -3.1472288473
  H         7.8411047167        2.4630322554       -1.8915666067
  H         5.2585795747        0.3037380946       -5.4333565583
  H         9.4050222702       -2.7106406827       -1.2920669382
  H         7.6521393422       -3.2737011082       -2.4942926400
  H         7.5310385985       -2.0646036597       -1.2139144075
  H         7.2393228313        2.2266470081        1.2895664275
  H         8.9119581425        2.7995485797        2.0510826233
  H         6.2185445632        3.9720533295        2.1009643846
  H         7.1384134628        4.3466650591        3.5482281326
  H         7.4847408675        5.6234760405        2.6096536778
  B        10.6083365968       -3.2195680616        1.9529777556
  F        10.3837646740       -4.6064019570        1.5698777828
  F        11.5780991078       -1.8187792446        1.3949467649
  F         9.3937647694       -2.2802363305        1.4088614260
  F        11.1439190235       -3.3956406110        3.2135626744
      24
 i =      220, time =      220.000, E =      -745.5543183687
  N         8.3247292788        1.4223168106       -2.5940405227
  C         7.7690531342        0.3417504104       -3.0391329382
  N         8.3304785295       -0.4112755990       -3.8239955814
  C         4.5968620858        0.9666813899       -4.7299112622
  C         3.9411868454        1.6935011648       -3.9620322791
  C         7.7209664899        3.2292575003        1.6804666896
  C         6.9239714405        4.6826948715        2.5209791592
  C         8.2924978251       -2.6958719872       -1.7958470856
  H         3.6041141813        2.1227138170       -3.0889312312
  H         7.8216130981        2.5363725949       -1.9836447594
  H         5.1860994507        0.3003131546       -5.4305352508
  H         9.4111145072       -2.6748450266       -1.3349167539
  H         7.6334093314       -3.3027016512       -2.4217481727
  H         7.5026681170       -2.0884540528       -1.1966890271
  H         7.1512721566        2.2470845746        1.3993347412
  H         8.8547118250        2.9376947901        2.1496930445
  H         6.1816906336        3.9761409844        2.0903800016
  H         7.1720749140        4.3967481093        3.4907104251
  H         7.4047810360        5.6670173708        2.6019838514
  B        10.5733857748       -3.2407205363        1.9512217983
  F        10.3573950200       -4.6327656479        1.5982729148
  F        11.5331582066       -1.8292116644        1.4029729749
  F         9.3411966929       -2.3354545482        1.4374161989
  F        11.1138055853       -3.4088478524        3.2207154471
      24
 i =      221, time =      221.000, E =      -745.5772672964
  N         8.2477039040        1.4276635698       -2.6308287218
  C         7.7005685156        0.3798584039       -3.0678040034
  N         8.2594349623       -0.3992783146       -3.8448771312
  C         4.5191310966        0.9878566072       -4.7575196101
  C         3.8335830938        1.7054942753       -3.9901161779
  C         7.6646969208        3.2587065842        1.7021118142
  C         6.8797732303        4.7119279212        2.5065134994
  C         8.2685349722       -2.6686907782       -1.7961035488
  H         3.5336957327        2.1352350296       -3.0033982797
  H         7.8068834285        2.5792412392       -2.0929887880
  H         5.1112615764        0.2994907755       -5.4269488369
  H         9.4042173588       -2.6420368619       -1.3875808395
  H         7.6166323936       -3.3465387450       -2.3638431676
  H         7.4809992401       -2.1091310053       -1.1774838461
  H         7.0612206928        2.2745663026        1.5073884750
  H         8.7816550960        3.0801936858        2.2374614144
  H         6.1168427360        3.9972606704        2.0795737616
  H         7.2125117570        4.4286219274        3.4712713861
  H         7.3252573990        5.7272849238        2.5782491489
  B        10.5365048471       -3.2606747338        1.9489449952
  F        10.3304915779       -4.6588848550        1.6257821731
  F        11.4861934361       -1.8406366428        1.4108888174
  F         9.2887719228       -2.3913587213        1.4665641376
  F        11.0820356814       -3.4212349922        3.2287396376
      24
 i =      222, time =      222.000, E =      -745.6010899791
  N         8.1707427467        1.4384278198       -2.6642987739
  C         7.6319902352        0.4181584523       -3.0964691895
  N         8.1880705184       -0.3910477220       -3.8673806150
  C         4.4414633770        1.0088856563       -4.7852356942
  C         3.7264723756        1.7171669574       -4.0179338128
  C         7.6108379045        3.2892420947        1.7258901292
  C         6.8361031150        4.7381560341        2.4894466940
  C         8.2450726405       -2.6400445045       -1.7952178847
  H         3.4590210034        2.1512668814       -2.9188202733
  H         7.7959098101        2.5902127940       -2.2175300275
  H         5.0346454857        0.3009000994       -5.4240893990
  H         9.3841323301       -2.6115265973       -1.4489608446
  H         7.6027672519       -3.4039149819       -2.3196427200
  H         7.4641950356       -2.1235421136       -1.1546887043
  H         6.9717296288        2.3083158464        1.6132735149
  H         8.6939402284        3.2215271160        2.3123983933
  H         6.0276534325        4.0377767951        2.0727744231
  H         7.2590712488        4.4448496523        3.4829251044
  H         7.2437495955        5.8005608736        2.5388454776
  B        10.4978266665       -3.2794288060        1.9465413256
  F        10.3032246107       -4.6846411197        1.6520944057
  F        11.4370372174       -1.8528823808        1.4187907160
  F         9.2368106628       -2.4478269713        1.4959179726
  F        11.0488067445       -3.4327769937        3.2375750016
      24
 i =      223, time =      223.000, E =      -745.6225200761
  N         8.0943530256        1.4556917038       -2.6941568360
  C         7.5631924492        0.4550861943       -3.1261080693
  N         8.1161405038       -0.3863451446       -3.8911580375
  C         4.3634528911        1.0301268510       -4.8125314301
  C         3.6197987140        1.7288671802       -4.0442264748
  C         7.5589414169        3.3212155229        1.7517832343
  C         6.7932416660        4.7614710748        2.4709767933
  C         8.2217045758       -2.6108039334       -1.7938241556
  H         3.3850205222        2.1627410841       -2.8547588234
  H         7.7873301962        2.5690751932       -2.3549935305
  H         4.9570899945        0.3038317797       -5.4234886121
  H         9.3532523068       -2.5820211694       -1.5172284951
  H         7.5959373515       -3.4684147439       -2.2845286958
  H         7.4503192927       -2.1295329676       -1.1271945668
  H         6.8855753751        2.3481823489        1.7167307542
  H         8.5949142067        3.3562245152        2.3732859954
  H         5.9194198877        4.0992895456        2.0738997582
  H         7.3047880098        4.4523232292        3.5074615446
  H         7.1572838532        5.8783155804        2.4852634571
  B        10.4574041452       -3.2969804814        1.9443917265
  F        10.2752106795       -4.7100261904        1.6775674787
  F        11.3857537542       -1.8658487053        1.4267854840
  F         9.1851708502       -2.5051016597        1.5257422163
  F        11.0142638835       -3.4435557402        3.2471382152
      24
 i =      224, time =      224.000, E =      -745.6371239189
  N         8.0189518642        1.4799311124       -2.7203456110
  C         7.4942275220        0.4892272813       -3.1575927902
  N         8.0433606382       -0.3847934942       -3.9157857452
  C         4.2846976608        1.0519099604       -4.8389391497
  C         3.5137596970        1.7405563693       -4.0685762556
  C         7.5084011271        3.3549242975        1.7798029352
  C         6.7514353870        4.7821510142        2.4519875019
  C         8.1977698639       -2.5818483881       -1.7925768151
  H         3.3130068094        2.1664312532       -2.8211157397
  H         7.7789216317        2.5205505828       -2.5014142434
  H         4.8792194800        0.3076743010       -5.4263313079
  H         9.3165494314       -2.5521488182       -1.5901412671
  H         7.6000251697       -3.5311138235       -2.2538456561
  H         7.4380813949       -2.1262174894       -1.0949129589
  H         6.8054837734        2.3945393782        1.8171467492
  H         8.4903862592        3.4795644318        2.4200053561
  H         5.7982103009        4.1827197772        2.0859944658
  H         7.3413574895        4.4579358212        3.5296257036
  H         7.0641500135        5.9507983614        2.4204624847
  B        10.4154221943       -3.3133119741        1.9428187641
  F        10.2468454602       -4.7353685378        1.7019892272
  F        11.3326498413       -1.8797128362        1.4348915796
  F         9.1337344757       -2.5630725408        1.5557922531
  F        10.9781766408       -3.4537060628        3.2572027100
      24
 i =      225, time =      225.000, E =      -745.6413939125
  N         7.9449055651        1.5101029287       -2.7432412843
  C         7.4254122545        0.5196110091       -3.1915352067
  N         7.9694790166       -0.3859246100       -3.9408447398
  C         4.2048476128        1.0745225130       -4.8640344759
  C         3.4087630503        1.7520205224       -4.0909578145
  C         7.4584845977        3.3905414806        1.8099147375
  C         6.7105190061        4.8006281636        2.4327493648
  C         8.1725325343       -2.5539797895       -1.7918804364
  H         3.2427334054        2.1615002789       -2.8220312528
  H         7.7659130292        2.4637643871       -2.6500379225
  H         4.8011611402        0.3123500648       -5.4331617265
  H         9.2806994284       -2.5205001374       -1.6654616194
  H         7.6169403718       -3.5836463471       -2.2241447889
  H         7.4272776658       -2.1139300702       -1.0588709803
  H         6.7337070998        2.4474157783        1.9137325163
  H         8.3881231303        3.5875813599        2.4535257821
  H         5.6706714876        4.2876108910        2.1110487442
  H         7.3620747837        4.4669011997        3.5414398895
  H         6.9647443340        6.0097902223        2.3478263765
  B        10.3720029990       -3.3284363741        1.9420930456
  F        10.2182559888       -4.7605620359        1.7250670945
  F        11.2774635416       -1.8946744152        1.4430373260
  F         9.0827833707       -2.6213706233        1.5859954463
  F        10.9409477007       -3.4633365467        3.2675451638
      24
 i =      226, time =      226.000, E =      -745.6431832556
  N         7.8725797550        1.5426846981       -2.7634769758
  C         7.3572749457        0.5459221574       -3.2282328092
  N         7.8943093467       -0.3892137790       -3.9659418641
  C         4.1236166096        1.0981503314       -4.8875138111
  C         3.3052137442        1.7630263790       -4.1116251304
  C         7.4083444539        3.4280874246        1.8418326738
  C         6.6699840237        4.8174389213        2.4132516701
  C         8.1454249113       -2.5278068617       -1.7918235140
  H         3.1733031463        2.1483541081       -2.8582057496
  H         7.7400641816        2.4444086853       -2.7947986182
  H         4.7224957966        0.3185313700       -5.4438161147
  H         9.2516595029       -2.4852409891       -1.7418068071
  H         7.6462369784       -3.6197779077       -2.1934237950
  H         7.4186989081       -2.0938515008       -1.0210087870
  H         6.6718179662        2.5063873425        2.0056730666
  H         8.2973747297        3.6781487862        2.4761271391
  H         5.5440192237        4.4117184617        2.1497214244
  H         7.3628176432        4.4827263337        3.5401044896
  H         6.8614626851        6.0498086687        2.2707818913
  B        10.3273546848       -3.3424395146        1.9424581993
  F        10.1890989814       -4.7855059633        1.7471130736
  F        11.2203841676       -1.9108386378        1.4510986834
  F         9.0319473575       -2.6799898919        1.6165228337
  F        10.9022133144       -3.4724443478        3.2780613522
      24
 i =      227, time =      227.000, E =      -745.6760683607
  N         7.8019971632        1.5738849335       -2.7810327954
  C         7.2903355295        0.5682880030       -3.2676284253
  N         7.8177339306       -0.3941113426       -3.9906965387
  C         4.0408085427        1.1228153408       -4.9092352300
  C         3.2034576749        1.7733177458       -4.1310089215
  C         7.3572437345        3.4675127692        1.8752882703
  C         6.6290216666        4.8331849165        2.3934747352
  C         8.1163242106       -2.5035882799       -1.7922973042
  H         3.1034341187        2.1283319357       -2.9273538154
  H         7.6968868292        2.5063272627       -2.9413372774
  H         4.6422650349        0.3275169943       -5.4575966745
  H         9.2318265281       -2.4449728563       -1.8186539918
  H         7.6856433879       -3.6360222966       -2.1610111265
  H         7.4137210593       -2.0677386521       -0.9840214177
  H         6.6202488617        2.5700765928        2.0922300054
  H         8.2272992570        3.7507241942        2.4904765150
  H         5.4256588189        4.5511898466        2.2015612643
  H         7.3413945249        4.5079739748        3.5256675393
  H         6.7579366575        6.0685572772        2.1924348856
  B        10.2816891708       -3.3554264136        1.9441070646
  F        10.1598830506       -4.8104920323        1.7681772131
  F        11.1616687975       -1.9280373021        1.4589437459
  F         8.9811969698       -2.7391434025        1.6469654950
  F        10.8624233537       -3.4809349208        3.2887525881
      24
 i =      228, time =      228.000, E =      -745.7127799970
  N         7.7324849966        1.6050296980       -2.7958727579
  C         7.2249342472        0.5870295141       -3.3096573079
  N         7.7396906461       -0.4001204532       -4.0148250064
  C         3.9563136136        1.1484521477       -4.9291521674
  C         3.1038693950        1.7826153753       -4.1497823800
  C         7.3046626591        3.5086531007        1.9099412935
  C         6.5868132504        4.8484990912        2.3734736606
  C         8.0856229809       -2.4814344971       -1.7930859657
  H         3.0313951957        2.1041628935       -3.0228713753
  H         7.6419719192        2.6207545974       -3.0952700016
  H         4.5593518805        0.3408712506       -5.4736286756
  H         9.2183403077       -2.3982103813       -1.8958175857
  H         7.7315327427       -3.6312138119       -2.1267249486
  H         7.4135513562       -2.0375381920       -0.9504023629
  H         6.5783627607        2.6358018317        2.1730120686
  H         8.1844136453        3.8057931972        2.4986190689
  H         5.3222515552        4.7001101307        2.2645090674
  H         7.2971381201        4.5444415095        3.4994100772
  H         6.6582665175        6.0661727208        2.1151784418
  B        10.2352821009       -3.3674902454        1.9471978537
  F        10.1305347707       -4.8354246367        1.7879608444
  F        11.1012149799       -1.9461639891        1.4664971647
  F         8.9306379886       -2.7986119320        1.6776347652
  F        10.8212039449       -3.4886663591        3.2997068049
      24
 i =      229, time =      229.000, E =      -745.7283112764
  N         7.6634270636        1.6389230813       -2.8089697292
  C         7.1613561262        0.6027066824       -3.3540826782
  N         7.6601759884       -0.4067987439       -4.0381343697
  C         3.8700860067        1.1749571830       -4.9473224788
  C         3.0067842549        1.7905207814       -4.1691322970
  C         7.2505152221        3.5513890758        1.9455735559
  C         6.5425639008        4.8640632275        2.3533833337
  C         8.0541444152       -2.4612472097       -1.7939906285
  H         2.9547476002        2.0808976238       -3.1303838043
  H         7.5807674608        2.7365928838       -3.2486551715
  H         4.4729166034        0.3600076367       -5.4911914733
  H         9.2047369196       -2.3443336572       -1.9725429610
  H         7.7799363163       -3.6069436469       -2.0910434240
  H         7.4187976808       -2.0046124465       -0.9224517095
  H         6.5446159482        2.6997452658        2.2481302438
  H         8.1702510787        3.8437713674        2.5004063454
  H         5.2387500800        4.8511784660        2.3356907529
  H         7.2308359634        4.5932249610        3.4629650813
  H         6.5668354041        6.0452093573        2.0403556715
  B        10.1884892883       -3.3787496381        1.9518697860
  F        10.1009184921       -4.8601049769        1.8065015841
  F        11.0388497016       -1.9653193799        1.4736595043
  F         8.8797708733       -2.8579913408        1.7083427849
  F        10.7790408644       -3.4955582929        3.3110196482
      24
 i =      230, time =      230.000, E =      -745.7300921928
  N         7.5944500723        1.6763994931       -2.8214415896
  C         7.0999213697        0.6160609587       -3.4006084424
  N         7.5792459586       -0.4137334925       -4.0604611785
  C         3.7821540940        1.2021064881       -4.9639132515
  C         2.9124026676        1.7964473613       -4.1911437912
  C         7.1952574994        3.5955404334        1.9821549823
  C         6.4956998103        4.8805831380        2.3334956587
  C         8.0228791012       -2.4425692995       -1.7948935119
  H         2.8706991376        2.0664632614       -3.2235453458
  H         7.5148253413        2.8283134255       -3.3924608551
  H         4.3824889730        0.3858493694       -5.5097454022
  H         9.1839250482       -2.2829547873       -2.0473594507
  H         7.8262589166       -3.5677932448       -2.0550052295
  H         7.4292672645       -1.9702310907       -0.9015053733
  H         6.5165299637        2.7573002124        2.3182373570
  H         8.1800979245        3.8650455282        2.4934072678
  H         5.1777662008        4.9967845448        2.4119339969
  H         7.1446446760        4.6550087540        3.4185927632
  H         6.4878917932        6.0104789967        1.9681273852
  B        10.1416628129       -3.3893575418        1.9582471616
  F        10.0716061236       -4.8848076015        1.8241039540
  F        10.9748759971       -1.9857623792        1.4804665033
  F         8.8286687778       -2.9171788617        1.7388394065
  F        10.7356194151       -3.5016128089        3.3226880161
      24
 i =      231, time =      231.000, E =      -745.7341194280
  N         7.5252447655        1.7170511173       -2.8341800980
  C         7.0408978156        0.6278706270       -3.4487968169
  N         7.4969684810       -0.4205732551       -4.0817145474
  C         3.6927118423        1.2296150968       -4.9792715610
  C         2.8207276210        1.7998308327       -4.2182651188
  C         7.1397161759        3.6407843834        2.0196082100
  C         6.4457064898        4.8987544437        2.3141406499
  C         7.9926816071       -2.4246453416       -1.7957329183
  H         2.7766145202        2.0705357596       -3.2696359793
  H         7.4444735046        2.8881884304       -3.5213902010
  H         4.2881398730        0.4187522022       -5.5290851862
  H         9.1504235711       -2.2143576306       -2.1186408095
  H         7.8663472993       -3.5220105434       -2.0199339977
  H         7.4440586868       -1.9352496446       -0.8882156922
  H         6.4917466916        2.8041417608        2.3843728238
  H         8.2043440578        3.8701485826        2.4744316653
  H         5.1392557736        5.1299091945        2.4900405065
  H         7.0429361303        4.7297042915        3.3694196363
  H         6.4248856576        5.9686828107        1.8971782364
  B        10.0952313548       -3.3995022441        1.9664218616
  F        10.0423130712       -4.9094486847        1.8408239420
  F        10.9095834597       -2.0073660426        1.4870586846
  F         8.7771054240       -2.9763752276        1.7694166152
  F        10.6913554680       -3.5068716256        3.3346008645
      24
 i =      232, time =      232.000, E =      -745.7471658601
  N         7.4555380589        1.7600731631       -2.8478945602
  C         6.9844129765        0.6388379630       -3.4981031049
  N         7.4134359004       -0.4270294629       -4.1018757945
  C         3.6022096001        1.2571161825       -4.9939519810
  C         2.7313396089        1.8008443109       -4.2507422786
  C         7.0848258701        3.6864905736        2.0579482409
  C         6.3921940851        4.9191473847        2.2954538927
  C         7.9642714434       -2.4064980935       -1.7964672211
  H         2.6711048667        2.0963144728       -3.2589420246
  H         7.3700479901        2.9151512688       -3.6325051706
  H         4.1908101283        0.4580798704       -5.5494831682
  H         9.1009031514       -2.1395010850       -2.1850354879
  H         7.8968867008       -3.4807021586       -1.9875598614
  H         7.4616196038       -1.9000629824       -0.8823131116
  H         6.4688197150        2.8375776120        2.4477743380
  H         8.2313447964        3.8609165832        2.4413245933
  H         5.1213538558        5.2446732046        2.5671237204
  H         6.9323214682        4.8165798785        3.3213275836
  H         6.3801685666        5.9282828943        1.8244941630
  B        10.0495650669       -3.4093674244        1.9764494221
  F        10.0131899769       -4.9338121530        1.8564588472
  F        10.8430273013       -2.0299123002        1.4935247411
  F         8.7246664584       -3.0354528155        1.7996262180
  F        10.6459618783       -3.5114343834        3.3465998059
      24
 i =      233, time =      233.000, E =      -745.7618565837
  N         7.3851063573        1.8047150986       -2.8631965268
  C         6.9304823557        0.6495494151       -3.5480489379
  N         7.3287770804       -0.4328778026       -4.1209748075
  C         3.5114127134        1.2840472463       -5.0087159378
  C         2.6432711513        1.8007620544       -4.2855740723
  C         7.0314258558        3.7316385928        2.0970010675
  C         6.3347297046        4.9421908292        2.2772916697
  C         7.9380519301       -2.3871719466       -1.7971421251
  H         2.5549870484        2.1364423810       -3.2170728824
  H         7.2921359585        2.9103089952       -3.7233799660
  H         4.0921404467        0.5024556702       -5.5719465457
  H         9.0339030932       -2.0597078877       -2.2457194894
  H         7.9165994935       -3.4547782993       -1.9586772101
  H         7.4800636102       -1.8648519806       -0.8825301528
  H         6.4474499768        2.8577193910        2.5094329952
  H         8.2501186261        3.8405112897        2.3938662645
  H         5.1208134988        5.3372510806        2.6406759140
  H         6.8212091392        4.9147903552        3.2832294135
  H         6.3548735898        5.8974280346        1.7458011074
  B        10.0050188734       -3.4190573726        1.9883475506
  F         9.9846026790       -4.9580851311        1.8708599819
  F        10.7750723295       -2.0536087877        1.4999264768
  F         8.6715619973       -3.0939747721        1.8296993005
  F        10.5997246683       -3.5153789224        3.3585689259
      24
 i =      234, time =      234.000, E =      -745.7731246407
  N         7.3138079151        1.8503446545       -2.8806375498
  C         6.8790935598        0.6604619998       -3.5980658957
  N         7.2431189459       -0.4379830209       -4.1391136323
  C         3.4213467702        1.3098262014       -5.0244529598
  C         2.5551251148        1.8011988765       -4.3191413161
  C         6.9801054687        3.7750428678        2.1367533002
  C         6.2729725843        4.9682652888        2.2593357670
  C         7.9141315258       -2.3661860956       -1.7979447029
  H         2.4310030996        2.1807318767       -3.1753084159
  H         7.2115561910        2.8754263996       -3.7919909320
  H         3.9943380149        0.5497935021       -5.5978466066
  H         8.9498129454       -1.9764869488       -2.3004412422
  H         7.9257139550       -3.4491782655       -1.9331258910
  H         7.4971050067       -1.8290871766       -0.8867079715
  H         6.4288206527        2.8676551728        2.5697801465
  H         8.2522904045        3.8130799526        2.3331664611
  H         5.1337469881        5.4057517521        2.7080700468
  H         6.7182563316        5.0238776318        3.2645552695
  H         6.3484630624        5.8809137605        1.6574661307
  B         9.9618011879       -3.4286512289        2.0021063383
  F         9.9561885394       -4.9822720166        1.8842460699
  F        10.7056447129       -2.0785496665        1.5062940617
  F         8.6174907317       -3.1519617497        1.8596464422
  F        10.5526809435       -3.5188341308        3.3706542498
      24
 i =      235, time =      235.000, E =      -745.7899810734
  N         7.2415452742        1.8964363576       -2.9006923967
  C         6.8301088327        0.6719256869       -3.6476569201
  N         7.1566000524       -0.4422775102       -4.1564301937
  C         3.3330370285        1.3339772591       -5.0420165553
  C         2.4654474895        1.8034690451       -4.3487665708
  C         6.9311552115        3.8155735691        2.1771423003
  C         6.2071158413        4.9978408833        2.2413339392
  C         7.8924797160       -2.3437886944       -1.7991096971
  H         2.3020062202        2.2221211612       -3.1530922452
  H         7.1292315592        2.8130912190       -3.8365475682
  H         3.8997015151        0.5976750862       -5.6287948618
  H         8.8506371027       -1.8914695335       -2.3499858780
  H         7.9253855504       -3.4600164390       -1.9094491962
  H         7.5103909761       -1.7925146186       -0.8920665384
  H         6.4143692441        2.8726714851        2.6286160809
  H         8.2321934846        3.7829140264        2.2613759828
  H         5.1554415107        5.4502867441        2.7665181364
  H         6.6287881733        5.1436665307        3.2692061284
  H         6.3586372762        5.8770444496        1.5598194373
  B         9.9199197151       -3.4382365053        2.0176968745
  F         9.9282739457       -5.0060782967        1.8968310099
  F        10.6348259871       -2.1044349882        1.5126381354
  F         8.5622330676       -3.2096519396        1.8891583548
  F        10.5047166504       -3.5219108622        3.3830855625
      24
 i =      236, time =      236.000, E =      -745.8123852724
  N         7.1682725846        1.9424454251       -2.9236817388
  C         6.7832958545        0.6842035303       -3.6963902075
  N         7.0693731377       -0.4457388279       -4.1730636999
  C         3.2471910286        1.3562087444       -5.0619994041
  C         2.3731253479        1.8083920883       -4.3730088091
  C         6.8846801340        3.8525251989        2.2182952120
  C         6.1381512135        5.0313245899        2.2232681526
  C         7.8728598510       -2.3207575009       -1.8007937887
  H         2.1705167833        2.2562883313       -3.1596528667
  H         7.0461121957        2.7281389099       -3.8564603143
  H         3.8105062396        0.6436105887       -5.6665474888
  H         8.7398816553       -1.8061327213       -2.3962140398
  H         7.9170061467       -3.4774642381       -1.8858645148
  H         7.5181177586       -1.7547173149       -0.8959408273
  H         6.4047857303        2.8783499785        2.6856349184
  H         8.1865074979        3.7538310278        2.1809781550
  H         5.1795047293        5.4728695943        2.8137235044
  H         6.5537704273        5.2732299018        3.2912540257
  H         6.3807772168        5.8790382147        1.4582785741
  B         9.8792327612       -3.4479015165        2.0350665205
  F         9.9009894180       -5.0296499484        1.9087839449
  F        10.5628117583       -2.1313702112        1.5189098456
  F         8.5061261707       -3.2669776189        1.9186943134
  F        10.4563212402       -3.5246842751        3.3959852241
      24
 i =      237, time =      237.000, E =      -745.8270571379
  N         7.0940080922        1.9876486448       -2.9496434912
  C         6.7384678099        0.6974386577       -3.7437657279
  N         6.9815695728       -0.4483779930       -4.1891658161
  C         3.1639916940        1.3765541095       -5.0845056655
  C         2.2777013240        1.8162323856       -4.3913737860
  C         6.8405116057        3.8856967001        2.2601701603
  C         6.0677456361        5.0687574043        2.2051554111
  C         7.8548193533       -2.2978894167       -1.8029688620
  H         2.0381767468        2.2813059063       -3.1981666948
  H         6.9627381183        2.6295576436       -3.8549073653
  H         3.7282363078        0.6861272294       -5.7122526941
  H         8.6218093381       -1.7215495228       -2.4416945302
  H         7.9020592633       -3.4910453522       -1.8615758640
  H         7.5193523601       -1.7163797969       -0.8965396249
  H         6.3996556278        2.8893227210        2.7408897244
  H         8.1142483252        3.7291648568        2.0948090227
  H         5.1974009306        5.4777884319        2.8491439202
  H         6.4919922623        5.4093024554        3.3193700291
  H         6.4081671566        5.8794661424        1.3612106580
  B         9.8394286088       -3.4577537225        2.0541318476
  F         9.8740216016       -5.0531026668        1.9199797775
  F        10.4898505213       -2.1594448983        1.5249259007
  F         8.4491207179       -3.3235942536        1.9479696137
  F        10.4071407677       -3.5272292512        3.4093181817
      24
 i =      238, time =      238.000, E =      -745.8264164176
  N         7.0188829034        2.0308927790       -2.9779192761
  C         6.6953136395        0.7116016972       -3.7894168060
  N         6.8933122268       -0.4501930657       -4.2048898494
  C         3.0829970852        1.3953519727       -5.1091429827
  C         2.1794840215        1.8267408958       -4.4042874616
  C         6.7982977198        3.9154168400        2.3026722106
  C         5.9979029610        5.1096223548        2.1868221430
  C         7.8379053121       -2.2756915571       -1.8053874588
  H         1.9062646062        2.2964296098       -3.2679267986
  H         6.8782641081        2.5339334445       -3.8447833543
  H         3.6531049412        0.7250098651       -5.7658945282
  H         8.5001288932       -1.6385715530       -2.4894513767
  H         7.8820568760       -3.4926145494       -1.8367800950
  H         7.5142439679       -1.6787926430       -0.8934646469
  H         6.3976819652        2.9086891609        2.7949637050
  H         8.0163114261        3.7117604796        2.0057322904
  H         5.1989975664        5.4708562424        2.8747680065
  H         6.4421189230        5.5480414679        3.3435414800
  H         6.4331158466        5.8734405486        1.2767850638
  B         9.8001392513       -3.4679372229        2.0748075039
  F         9.8476638989       -5.0761846069        1.9302997837
  F        10.4161835412       -2.1882531293        1.5305300112
  F         8.3911013447       -3.3795764773        1.9769604829
  F        10.3575662468       -3.5296354306        3.4229146098
      24
 i =      239, time =      239.000, E =      -745.8158702712
  N         6.9432666495        2.0705637419       -3.0065908244
  C         6.6536547952        0.7264648623       -3.8329600525
  N         6.8047199989       -0.4511240361       -4.2203606533
  C         3.0032875463        1.4130600885       -5.1352007793
  C         2.0794764944        1.8392547385       -4.4130151701
  C         6.7575398093        3.9423116179        2.3454630898
  C         5.9305149734        5.1529080054        2.1679836345
  C         7.8217939216       -2.2542873089       -1.8077255679
  H         1.7749624655        2.3026079517       -3.3640346815
  H         6.7887848700        2.4658828611       -3.8553680867
  H         3.5835816051        0.7618071933       -5.8256805460
  H         8.3769633893       -1.5587497526       -2.5410890252
  H         7.8583799617       -3.4774731617       -1.8120038908
  H         7.5037826570       -1.6441719744       -0.8875049797
  H         6.3969635827        2.9377047879        2.8489174603
  H         7.8956227758        3.7033226923        1.9163534152
  H         5.1747651180        5.4580867085        2.8951332962
  H         6.4027139089        5.6863876791        3.3571921242
  H         6.4484447318        5.8590751255        1.2107453431
  B         9.7609602890       -3.4786212858        2.0970259424
  F         9.8219873866       -5.0988289531        1.9395959629
  F        10.3420511290       -2.2179463836        1.5355820656
  F         8.3323904660       -3.4352646564        2.0059765528
  F        10.3076821607       -3.5319186574        3.4367769152
      24
 i =      240, time =      240.000, E =      -745.8160511436
  N         6.8676753364        2.1055141453       -3.0335012150
  C         6.6132215286        0.7416588958       -3.8741005043
  N         6.7158886576       -0.4510499544       -4.2356602859
  C         2.9237724389        1.4301458429       -5.1618549880
  C         1.9791652118        1.8527669962       -4.4195992885
  C         6.7176428779        3.9672314530        2.3880507167
  C         5.8669482686        5.1975878935        2.1485490402
  C         7.8062582596       -2.2334154096       -1.8097952210
  H         1.6423315406        2.3038157353       -3.4753653029
  H         6.6884537302        2.4443745121       -3.9188869284
  H         3.5170015864        0.7988614506       -5.8886714917
  H         8.2522981509       -1.4850100845       -2.5960937923
  H         7.8324275244       -3.4443253568       -1.7880984710
  H         7.4896954487       -1.6146444421       -0.8801857061
  H         6.3953172773        2.9757138529        2.9046318661
  H         7.7571380393        3.7044352271        1.8288252508
  H         5.1199126617        5.4436876204        2.9142289359
  H         6.3718430417        5.8220132767        3.3567269297
  H         6.4485596531        5.8367380911        1.1660371683
  B         9.7214395778       -3.4900161882        2.1207058859
  F         9.7966120902       -5.1212749923        1.9479613181
  F        10.2675897794       -2.2483559189        1.5399984686
  F         8.2733371405       -3.4903890795        2.0345731086
  F        10.2572677039       -3.5341669595        3.4510355810
      24
 i =      241, time =      241.000, E =      -745.8171890133
  N         6.7921908417        2.1361885308       -3.0592616094
  C         6.5738829295        0.7568669972       -3.9127095518
  N         6.6269115655       -0.4498038445       -4.2508352506
  C         2.8434117415        1.4470288838       -5.1882981685
  C         1.8803737801        1.8659116271       -4.4268364345
  C         6.6780162768        3.9911317972        2.4298624502
  C         5.8077821083        5.2428289706        2.1289513010
  C         7.7910505267       -2.2124393671       -1.8116050125
  H         1.5025935127        2.3087654685       -3.5817341048
  H         6.5775639771        2.4653602044       -4.0288662194
  H         3.4503916903        0.8388725681       -5.9511753785
  H         8.1256254909       -1.4215306030       -2.6516784707
  H         7.8058176770       -3.3950594986       -1.7662661296
  H         7.4740014180       -1.5917333774       -0.8731133844
  H         6.3908056689        3.0207397434        2.9648851188
  H         7.6068953194        3.7144353801        1.7444319520
  H         5.0374281644        5.4293252445        2.9311792241
  H         6.3465789628        5.9528762339        3.3399744342
  H         6.4295466467        5.8081394629        1.1432870430
  B         9.6812344415       -3.5023904016        2.1457379163
  F         9.7717964275       -5.1433061608        1.9555271662
  F        10.1929854957       -2.2791891770        1.5436916195
  F         8.2138834153       -3.5448299666        2.0630209187
  F        10.2069329450       -3.5363673942        3.4659849528
      24
 i =      242, time =      242.000, E =      -745.8087269570
  N         6.7164352306        2.1636485927       -3.0863267108
  C         6.5353847750        0.7719239709       -3.9487105619
  N         6.5378885331       -0.4471678476       -4.2659076624
  C         2.7613608466        1.4640691921       -5.2139029749
  C         1.7850580403        1.8771223167       -4.4377146793
  C         6.6381540557        4.0149071685        2.4702425721
  C         5.7529139888        5.2880072082        2.1102330375
  C         7.7758846867       -2.1904927595       -1.8132946855
  H         1.3447436960        2.3299839401       -3.6588521425
  H         6.4621935015        2.5130809671       -4.1514596161
  H         3.3810536391        0.8837188396       -6.0095597978
  H         7.9966956668       -1.3726830077       -2.7037899514
  H         7.7797708854       -3.3353066343       -1.7473860271
  H         7.4584869959       -1.5762559443       -0.8674160426
  H         6.3821414579        3.0695227763        3.0324766621
  H         7.4506379249        3.7316372163        1.6641167702
  H         4.9359160686        5.4155692475        2.9401011530
  H         6.3235453543        6.0769306713        3.3055419073
  H         6.3892866962        5.7759154978        1.1406954487
  B         9.6400239502       -3.5159976553        2.1720391941
  F         9.7476679787       -5.1646514231        1.9624153079
  F        10.1183058396       -2.3106378757        1.5466373935
  F         8.1540367841       -3.5989286290        2.0913958040
  F        10.1564671982       -3.5384856386        3.4817337053
      24
 i =      243, time =      243.000, E =      -745.8034900551
  N         6.6400906783        2.1886402375       -3.1165242463
  C         6.4975622566        0.7867298793       -3.9821749490
  N         6.4489123243       -0.4428708830       -4.2808752990
  C         2.6771127241        1.4815050442       -5.2382996941
  C         1.6944371713        1.8855823408       -4.4535602279
  C         6.5977418817        4.0393006662        2.5085549833
  C         5.7018023323        5.3326760179        2.0937931530
  C         7.7604549947       -2.1666293257       -1.8150734781
  H         1.1619743261        2.3731979779       -3.6985364798
  H         6.3478248490        2.5750270362       -4.2612628349
  H         3.3069423188        0.9346412259       -6.0607112501
  H         7.8666495053       -1.3416472918       -2.7486433199
  H         7.7552268162       -3.2739944284       -1.7318737550
  H         7.4445248083       -1.5677799009       -0.8634890531
  H         6.3690129526        3.1192112574        3.1095088748
  H         7.2924256424        3.7536780621        1.5896532777
  H         4.8252711341        5.4032729085        2.9337328556
  H         6.2995334767        6.1920839235        3.2526397046
  H         6.3278041000        5.7435055371        1.1539508493
  B         9.5975545942       -3.5310555294        2.1994944761
  F         9.7238228904       -5.1855590819        1.9687476369
  F        10.0436369322       -2.3422716644        1.5488154440
  F         8.0940754928       -3.6526747200        2.1193534880
  F        10.1059419061       -3.5405530051        3.4982344159
      24
 i =      244, time =      244.000, E =      -745.7945527506
  N         6.5630237946        2.2115528686       -3.1506868555
  C         6.4600849210        0.8011587489       -4.0132175823
  N         6.3600919629       -0.4366061888       -4.2957071134
  C         2.5904987035        1.4994375337       -5.2613342454
  C         1.6080423938        1.8919543577       -4.4732022851
  C         6.5565937399        4.0647895507        2.5441201033
  C         5.6536483089        5.3763753751        2.0811244517
  C         7.7445122747       -2.1399850965       -1.8171938875
  H         0.9629510751        2.4290192012       -3.7181220347
  H         6.2377591941        2.6429383947       -4.3460251988
  H         3.2270540028        0.9915268993       -6.1027946051
  H         7.7371621813       -1.3301199490       -2.7833992352
  H         7.7331738420       -3.2217760167       -1.7196872769
  H         7.4330616155       -1.5647194059       -0.8608463644
  H         6.3521545499        3.1685402868        3.1966631432
  H         7.1344341104        3.7780082122        1.5244999910
  H         4.7142227407        5.3937486824        2.9065955523
  H         6.2715162171        6.2961502877        3.1807941282
  H         6.2479922286        5.7147939880        1.1749580678
  B         9.5536051369       -3.5477700504        2.2278859732
  F         9.7003295540       -5.2060429864        1.9745789836
  F         9.9690064268       -2.3741859591        1.5501859077
  F         8.0343082113       -3.7057513963        2.1473225898
  F        10.0557241352       -3.5425321419        3.5153972613
      24
 i =      245, time =      245.000, E =      -745.7803537116
  N         6.4852136195        2.2325874969       -3.1891087407
  C         6.4226977776        0.8150707498       -4.0419635419
  N         6.2715734158       -0.4280694585       -4.3103438831
  C         2.5015618488        1.5178906258       -5.2830295145
  C         1.5244282979        1.8974691471       -4.4948432069
  C         6.5145798346        4.0914699161        2.5764549346
  C         5.6075670041        5.4188420838        2.0737898051
  C         7.7277988992       -2.1100576785       -1.8199269454
  H         0.7643688738        2.4829803907       -3.7389432145
  H         6.1337102034        2.7114338812       -4.4006746763
  H         3.1415212047        1.0536680566       -6.1352702011
  H         7.6106829954       -1.3378851753       -2.8064018640
  H         7.7144490047       -3.1871918789       -1.7107500337
  H         7.4247136313       -1.5645611401       -0.8580815279
  H         6.3329290322        3.2185411027        3.2923424815
  H         6.9779910628        3.8023413525        1.4733916097
  H         4.6089476578        5.3882856709        2.8558782703
  H         6.2366874085        6.3870336234        3.0899588264
  H         6.1562166493        5.6942995272        1.1907560701
  B         9.5079133248       -3.5663518890        2.2569453814
  F         9.6773567508       -5.2258384564        1.9799982453
  F         9.8944041942       -2.4062570239        1.5507687377
  F         7.9746274266       -3.7584976763        2.1751954018
  F        10.0055257828       -3.5444163222        3.5333800272
      24
 i =      246, time =      246.000, E =      -745.7766184294
  N         6.4067063379        2.2518752752       -3.2318480783
  C         6.3849835129        0.8283371227       -4.0685964762
  N         6.1835167965       -0.4169816049       -4.3247170988
  C         2.4104732353        1.5368813760       -5.3035265059
  C         1.4421784017        1.9030869362       -4.5173001939
  C         6.4714983362        4.1191968503        2.6053099427
  C         5.5625763000        5.4599254738        2.0733361701
  C         7.7100076789       -2.0771227924       -1.8234717220
  H         0.5797309810        2.5249898725       -3.7732158341
  H         6.0368170757        2.7765595302       -4.4235879806
  H         3.0515259467        1.1197091032       -6.1589806124
  H         7.4894506767       -1.3631089347       -2.8172046227
  H         7.6996143965       -3.1719895076       -1.7052517581
  H         7.4198574891       -1.5642810405       -0.8531379396
  H         6.3128404939        3.2723633733        3.3926985147
  H         6.8246244221        3.8243592913        1.4410712245
  H         4.5137071029        5.3877461523        2.7811515558
  H         6.1924454215        6.4627706323        2.9806573191
  H         6.0609653808        5.6854583309        1.1846798707
  B         9.4603193865       -3.5869724789        2.2862942959
  F         9.6546589561       -5.2448046268        1.9851019677
  F         9.8197369349       -2.4382731826        1.5505693129
  F         7.9149433404       -3.8109934804        2.2028581021
  F         9.9557540935       -3.5462186505        3.5525212193
      24
 i =      247, time =      247.000, E =      -745.7893032347
  N         6.3275772116        2.2695125153       -3.2788004848
  C         6.3466224516        0.8408725776       -4.0932291697
  N         6.0961076180       -0.4031059233       -4.3387749060
  C         2.3174981146        1.5564347929       -5.3229692453
  C         1.3601663164        1.9094208135       -4.5398739355
  C         6.4271611074        4.1477563361        2.6307007280
  C         5.5181848790        5.4999102754        2.0805669847
  C         7.6908337945       -2.0422106159       -1.8278652347
  H         0.4173966656        2.5499986237       -3.8256804880
  H         5.9478121326        2.8351602648       -4.4148416955
  H         2.9591436041        1.1876458058       -6.1760640598
  H         7.3755422282       -1.4024650025       -2.8167131989
  H         7.6893295585       -3.1701881795       -1.7038955954
  H         7.4187603773       -1.5609356392       -0.8439939173
  H         6.2933734404        3.3336009756        3.4925080442
  H         6.6762064475        3.8416584286        1.4309486998
  H         4.4310188203        5.3925435845        2.6844981613
  H         6.1362999018        6.5216065802        2.8544195611
  H         5.9674179576        5.6880779134        1.1448809622
  B         9.4106392507       -3.6097104116        2.3155010116
  F         9.6320767366       -5.2631102482        1.9898540403
  F         9.7449702901       -2.4705515906        1.5496141925
  F         7.8555936084       -3.8628233052        2.2307343212
  F         9.9064974154       -3.5478835405        3.5728670216
      24
 i =      248, time =      248.000, E =      -745.8125909962
  N         6.2479498551        2.2855556784       -3.3297209321
  C         6.3071685319        0.8526428356       -4.1160412810
  N         6.0095498566       -0.3862751310       -4.3524921287
  C         2.2229494462        1.5765008196       -5.3414830128
  C         1.2774902511        1.9168771013       -4.5620535123
  C         6.3812993393        4.1768831522        2.6529053893
  C         5.4747211388        5.5393813101        2.0945886481
  C         7.6701065578       -2.0066833878       -1.8329298433
  H         0.2817805237        2.5557962608       -3.8968565117
  H         5.8670223873        2.8846872726       -4.3762400972
  H         2.8672703897        1.2552903490       -6.1897619762
  H         7.2699868271       -1.4515277474       -2.8071932261
  H         7.6842696174       -3.1721051746       -1.7075078577
  H         7.4218009737       -1.5522712680       -0.8296077616
  H         6.2755787756        3.4052124617        3.5863285760
  H         6.5349018501        3.8522849154        1.4448474926
  H         4.3612241870        5.4026852047        2.5705104703
  H         6.0663582664        6.5626759610        2.7142708214
  H         5.8727935639        5.6975227859        1.0752003045
  B         9.3587966596       -3.6345849892        2.3442071322
  F         9.6098297816       -5.2807661723        1.9942400688
  F         9.6701466782       -2.5027261344        1.5479592383
  F         7.7967535806       -3.9143288993        2.2585292933
  F         9.8574663349       -3.5494290066        3.5942384957
      24
 i =      249, time =      249.000, E =      -745.8368875437
  N         6.1680032662        2.2999727278       -3.3841562135
  C         6.2662517896        0.8637265952       -4.1372857504
  N         5.9240343194       -0.3664300709       -4.3658590172
  C         2.1271930816        1.5969636604       -5.3592776906
  C         1.1933573447        1.9257421927       -4.5834662726
  C         6.3337826812        4.2064320922        2.6723017751
  C         5.4328754015        5.5789315193        2.1129860466
  C         7.6478487508       -1.9718326247       -1.8382760898
  H         0.1748566786        2.5419708896       -3.9852479552
  H         5.7940317455        2.9235532466       -4.3123969769
  H         2.7788861594        1.3207922062       -6.2035197341
  H         7.1724683764       -1.5052018538       -2.7920566820
  H         7.6848183725       -3.1687637967       -1.7164635662
  H         7.4295458338       -1.5371097294       -0.8106854524
  H         6.2597570948        3.4889413957        3.6696276141
  H         6.4027396436        3.8547119368        1.4827513448
  H         4.3023839870        5.4179067477        2.4454544103
  H         5.9821851116        6.5873697722        2.5658819358
  H         5.7710800011        5.7077061981        0.9925539376
  B         9.3047868031       -3.6615905346        2.3720314809
  F         9.5878743233       -5.2975621808        1.9982628215
  F         9.5952324768       -2.5351757940        1.5456557738
  F         7.7383435085       -3.9655598629        2.2862473966
  F         9.8090253812       -3.5508486019        3.6166720781
      24
 i =      250, time =      250.000, E =      -745.8472799629
  N         6.0880778536        2.3124800361       -3.4411940276
  C         6.2234019002        0.8743585857       -4.1571447678
  N         5.8397439209       -0.3436327170       -4.3788676829
  C         2.0306943470        1.6176934792       -5.3766896687
  C         1.1071345642        1.9361801725       -4.6038661207
  C         6.2843789551        4.2364307678        2.6893597724
  C         5.3930012872        5.6184878925        2.1329410043
  C         7.6241116048       -1.9385810727       -1.8433603480
  H         0.0964401220        2.5095601634       -4.0878996014
  H         5.7265235292        2.9532739308       -4.2334870774
  H         2.6961641735        1.3830297109       -6.2197661507
  H         7.0815079410       -1.5585835791       -2.7754163549
  H         7.6910697700       -3.1539808683       -1.7304940604
  H         7.4425784712       -1.5154437532       -0.7899004331
  H         6.2458689914        3.5851758490        3.7391190037
  H         6.2809761584        3.8477365429        1.5427849978
  H         4.2510787176        5.4377042091        2.3160542297
  H         5.8863586311        6.6022212609        2.4178312103
  H         5.6599612193        5.7140619175        0.9143018921
  B         9.2486351227       -3.6906732127        2.3986626517
  F         9.5659418320       -5.3133105024        2.0019126007
  F         9.5203565121       -2.5678337733        1.5428195229
  F         7.6802932230       -4.0162078568        2.3142480925
  F         9.7608536247       -3.5520946126        3.6403485712
      24
 i =      251, time =      251.000, E =      -745.8375304693
  N         6.0088290902        2.3222130507       -3.4993322515
  C         6.1783072871        0.8849610103       -4.1757886714
  N         5.7568346710       -0.3180281915       -4.3915021499
  C         1.9340047617        1.6385360908       -5.3941839381
  C         1.0185479785        1.9481488432       -4.6231695079
  C         6.2330075042        4.2670520691        2.7046994297
  C         5.3546596164        5.6570394898        2.1520966382
  C         7.5989844871       -1.9075101311       -1.8476532182
  H         0.0426083799        2.4617409700       -4.1999845358
  H         5.6579500080        2.9826544671       -4.1583472575
  H         2.6197601475        1.4419083724       -6.2388171343
  H         6.9949676592       -1.6074141337       -2.7607082920
  H         7.7029675804       -3.1245762622       -1.7488682471
  H         7.4612476299       -1.4878713266       -0.7711065589
  H         6.2338501195        3.6931765567        3.7929593282
  H         6.1701210946        3.8300898057        1.6205376893
  H         4.2041003573        5.4614891762        2.1881711284
  H         5.7859932729        6.6222212753        2.2800134265
  H         5.5415333658        5.7141424546        0.8517428290
  B         9.1904648027       -3.7217229775        2.4239254422
  F         9.5440375838       -5.3280941275        2.0052282825
  F         9.4455580981       -2.6006835802        1.5395362699
  F         7.6228805194       -4.0666308932        2.3421614205
  F         9.7129952650       -3.5531639816        3.6650410474
      24
 i =      252, time =      252.000, E =      -745.8199202019
  N         5.9312490277        2.3275409286       -3.5566293144
  C         6.1305681113        0.8961359408       -4.1934513187
  N         5.6754065841       -0.2898334011       -4.4037507395
  C         1.8377502669        1.6592844495       -5.4122729961
  C         0.9280117310        1.9612194530       -4.6416301177
  C         6.1795800831        4.2987645846        2.7190282745
  C         5.3169549199        5.6928246889        2.1690822603
  C         7.5726749681       -1.8787899009       -1.8508247491
  H         0.0018592909        2.4051687938       -4.3135359732
  H         5.5772238172        3.0306173372       -4.1116004303
  H         2.5485824551        1.4977295152       -6.2588827595
  H         6.9110958471       -1.6492565230       -2.7492410499
  H         7.7204968804       -3.0800239445       -1.7706545116
  H         7.4854392606       -1.4549937159       -0.7580959574
  H         6.2237128502        3.8115877710        3.8310322982
  H         6.0693436408        3.7999170474        1.7092034891
  H         4.1600748013        5.4884076451        2.0662090530
  H         5.6907592207        6.6677460242        2.1582121200
  H         5.4200744284        5.7069983885        0.8100175623
  B         9.1304547001       -3.7546298653        2.4477072677
  F         9.5223729016       -5.3420466877        2.0082341317
  F         9.3708740686       -2.6340990558        1.5359366318
  F         7.5662910872       -4.1167288060        2.3701640993
  F         9.6655447561       -3.5540771538        3.6904445279
      24
 i =      253, time =      253.000, E =      -745.8096564420
  N         5.8560113414        2.3272683930       -3.6120629374
  C         6.0799528554        0.9085723127       -4.2103602993
  N         5.5954997067       -0.2594245830       -4.4156222830
  C         1.7425403946        1.6797618959       -5.4314358184
  C         0.8371783247        1.9744317168       -4.6599510666
  C         6.1240161850        4.3321928254        2.7329904336
  C         5.2792512072        5.7249309712        2.1835112467
  C         7.5452829875       -1.8523049177       -1.8528215189
  H        -0.0504607997        2.3522291894       -4.4172656931
  H         5.4776321101        3.1103705721       -4.1042254363
  H         2.4804331717        1.5507871997       -6.2771078935
  H         6.8294741865       -1.6824337594       -2.7397876663
  H         7.7438673019       -3.0224791011       -1.7947275305
  H         7.5145314835       -1.4176136483       -0.7538822632
  H         6.2156154523        3.9381581144        3.8546876076
  H         5.9767623699        3.7548741674        1.8008551960
  H         4.1198848495        5.5175779452        1.9534447643
  H         5.6046748576        6.7477726936        2.0521542304
  H         5.3005361789        5.6925781375        0.7901832813
  B         9.0687847331       -3.7892340907        2.4699971705
  F         9.5007513719       -5.3551933591        2.0109775797
  F         9.2963658120       -2.6677734603        1.5321723828
  F         7.5102628004       -4.1662987409        2.3984603931
  F         9.6180538490       -3.5548680537        3.7166055343
      24
 i =      254, time =      254.000, E =      -745.8057298801
  N         5.7827331766        2.3223173294       -3.6663223061
  C         6.0262913235        0.9229251229       -4.2267036198
  N         5.5170915145       -0.2272469089       -4.4271608522
  C         1.6489099599        1.6999087298       -5.4521108574
  C         0.7487012383        1.9866115302       -4.6788566974
  C         6.0664471852        4.3679943581        2.7468735164
  C         5.2415430136        5.7541455249        2.1952563344
  C         7.5167251073       -1.8277170149       -1.8538403676
  H        -0.1501003974        2.3177165024       -4.5007210146
  H         5.3668678968        3.2075442146       -4.1241855354
  H         2.4130335408        1.6014434922       -6.2907864683
  H         6.7510400116       -1.7063608567       -2.7293035000
  H         7.7738242909       -2.9562913219       -1.8199047487
  H         7.5471898523       -1.3763017515       -0.7602872935
  H         6.2098739675        4.0707558767        3.8671838007
  H         5.8895901079        3.6932598969        1.8897487771
  H         4.0848167934        5.5480183347        1.8522494093
  H         5.5243761266        6.8496384160        1.9606011271
  H         5.1866868914        5.6714653046        0.7910492278
  B         9.0056997057       -3.8254006039        2.4908838643
  F         9.4789646990       -5.3673391082        2.0135462723
  F         9.2220748080       -2.7021545700        1.5283505940
  F         7.4549288037       -4.2156845650        2.4266793022
  F         9.5707599703       -3.5555738609        3.7431785841
      24
 i =      255, time =      255.000, E =      -745.8074186779
  N         5.7106374488        2.3145725246       -3.7202785361
  C         5.9694985296        0.9397214079       -4.2426156666
  N         5.4401100466       -0.1938047344       -4.4384343150
  C         1.5574222418        1.7196794289       -5.4747026696
  C         0.6633111812        1.9976119150       -4.6981372809
  C         6.0069397300        4.4065283849        2.7603669970
  C         5.2039238499        5.7818659272        2.2040579738
  C         7.4869631097       -1.8044930647       -1.8541950930
  H        -0.3105974579        2.3040953459       -4.5635192868
  H         5.2574051834        3.2968185551       -4.1565645299
  H         2.3446768102        1.6497560730       -6.2981484991
  H         6.6772945831       -1.7206457716       -2.7143087377
  H         7.8112748081       -2.8875011086       -1.8453365842
  H         7.5816883866       -1.3314904029       -0.7779336495
  H         6.2071106969        4.2071916331        3.8729881006
  H         5.8055979339        3.6171866982        1.9759533168
  H         4.0559544561        5.5783363148        1.7646669148
  H         5.4461808586        6.9535562518        1.8855065622
  H         5.0815270368        5.6446983728        0.8104069578
  B         8.9414642130       -3.8629839557        2.5104958951
  F         9.4571549161       -5.3783456380        2.0160381945
  F         9.1479601370       -2.7369854744        1.5246330746
  F         7.4005839692       -4.2645997120        2.4551842269
  F         9.5232468057       -3.5562351342        3.7697528333
      24
 i =      256, time =      256.000, E =      -745.8007651833
  N         5.6392022185        2.3054766393       -3.7742281967
  C         5.9096666122        0.9593453951       -4.2582526007
  N         5.3644391052       -0.1596757884       -4.4495225431
  C         1.4685301283        1.7389947394       -5.4995160679
  C         0.5782598887        2.0084859471       -4.7168507239
  C         5.9453681314        4.4475692300        2.7727786699
  C         5.1663431991        5.8089594540        2.2097105037
  C         7.4558974831       -1.7820997544       -1.8541853781
  H        -0.5043256518        2.2999331117       -4.6129769691
  H         5.1575112204        3.3612085592       -4.1938420222
  H         2.2747876806        1.6953733688       -6.2988492757
  H         6.6095165417       -1.7252338862       -2.6919597012
  H         7.8575533251       -2.8223548277       -1.8711173103
  H         7.6164688442       -1.2832049697       -0.8062395341
  H         6.2081563537        4.3460482047        3.8763423742
  H         5.7241171065        3.5343338909        2.0645406219
  H         4.0329244873        5.6075837234        1.6920830965
  H         5.3690825924        7.0447400214        1.8295489594
  H         4.9871360346        5.6135086239        0.8453517872
  B         8.8763568698       -3.9018194322        2.5289354875
  F         9.4354542239       -5.3881172402        2.0184843721
  F         9.0739958642       -2.7725150958        1.5211626230
  F         7.3469889915       -4.3130527361        2.4839837436
  F         9.4755187858       -3.5568913902        3.7963676292
      24
 i =      257, time =      257.000, E =      -745.7876510577
  N         5.5681748260        2.2959832036       -3.8281742441
  C         5.8469080966        0.9820248208       -4.2738059841
  N         5.2899384476       -0.1254250352       -4.4604931922
  C         1.3823309835        1.7578724519       -5.5265863598
  C         0.4905420072        2.0201021246       -4.7343884719
  C         5.8816472951        4.4905659343        2.7835998987
  C         5.1287347133        5.8357708454        2.2122536549
  C         7.4235045790       -1.7602251443       -1.8540620031
  H        -0.6973722608        2.2949027121       -4.6544932200
  H         5.0714941671        3.3926062920       -4.2329931508
  H         2.2040428785        1.7382968634       -6.2941487292
  H         6.5482933084       -1.7206090904       -2.6607209476
  H         7.9135742530       -2.7644041766       -1.8977260430
  H         7.6497195063       -1.2314347304       -0.8436009101
  H         6.2136249685        4.4864936973        3.8791447380
  H         5.6456224854        3.4558366056        2.1609959099
  H         4.0142193653        5.6350591504        1.6354013540
  H         5.2938356118        7.1143937496        1.7943164217
  H         4.9048528212        5.5792104650        0.8920704397
  B         8.8106512300       -3.9417576669        2.5463405545
  F         9.4135083491       -5.3967055922        2.0209623673
  F         9.0000758587       -2.8086508955        1.5180688054
  F         7.2941571732       -4.3612706127        2.5127712285
  F         9.4275839811       -3.5576424951        3.8226116487
      24
 i =      258, time =      258.000, E =      -745.7799420775
  N         5.4974321073        2.2868714655       -3.8819894152
  C         5.7813920169        1.0078007007       -4.2894646926
  N         5.2164687604       -0.0916419056       -4.4714141540
  C         1.2983905820        1.7764775707       -5.5555220709
  C         0.3987019797        2.0327116374       -4.7507819938
  C         5.8158783891        4.5349113577        2.7928658745
  C         5.0910275107        5.8624003015        2.2119047645
  C         7.3900968147       -1.7389016730       -1.8539739644
  H        -0.8693186208        2.2845086982       -4.6905664850
  H         5.0014007677        3.3879341162       -4.2728937097
  H         2.1346189518        1.7779882901       -6.2866180003
  H         6.4934202165       -1.7078454513       -2.6202440235
  H         7.9777789392       -2.7125267821       -1.9257705537
  H         7.6799364768       -1.1756335386       -0.8879755183
  H         6.2231449520        4.6274386933        3.8797170621
  H         5.5708259619        3.3924762407        2.2680063187
  H         3.9970471140        5.6600579121        1.5947274238
  H         5.2217685215        7.1577691419        1.7800154876
  H         4.8356619767        5.5426889408        0.9459705391
  B         8.7445749782       -3.9826340776        2.5628320081
  F         9.3911494571       -5.4041821458        2.0235997350
  F         8.9260899009       -2.8454494632        1.5154511693
  F         7.2423947163       -4.4088162219        2.5419819135
  F         9.3790429938       -3.5585524258        3.8481470821
      24
 i =      259, time =      259.000, E =      -745.7785238754
  N         5.4268659830        2.2789627951       -3.9354366181
  C         5.7133261684        1.0363782567       -4.3053725327
  N         5.1438991308       -0.0588553685       -4.4823522063
  C         1.2157699330        1.7950698518       -5.5854745682
  C         0.3026165520        2.0461562820       -4.7665330785
  C         5.7483736436        4.5802015505        2.8011327041
  C         5.0532424025        5.8887580156        2.2089933299
  C         7.3562548926       -1.7184284942       -1.8539744301
  H        -1.0104410773        2.2676057395       -4.7219994226
  H         4.9479992593        3.3466143324       -4.3127447643
  H         2.0694582499        1.8147416867       -6.2793508246
  H         6.4435318549       -1.6884452034       -2.5717237287
  H         8.0454394089       -2.6617013847       -1.9559178410
  H         7.7059435649       -1.1155019112       -0.9372676048
  H         6.2349652502        4.7670363858        3.8736500357
  H         5.5001478154        3.3524385045        2.3852868879
  H         3.9770878853        5.6826986823        1.5703419722
  H         5.1541871505        7.1728929695        1.7863354442
  H         4.7807577190        5.5042403203        1.0015495068
  B         8.6783734067       -4.0243022777        2.5784843407
  F         9.3687006484       -5.4106164159        2.0265043193
  F         8.8519265640       -2.8829407526        1.5134064173
  F         7.1914260233       -4.4559917919        2.5713951228
  F         9.3301550298       -3.5597063829        3.8731053011
      24
 i =      260, time =      260.000, E =      -745.7869135394
  N         5.3563754830        2.2731785665       -3.9883466120
  C         5.6430066666        1.0670010959       -4.3216810883
  N         5.0721266405       -0.0275544075       -4.4933814573
  C         1.1333299734        1.8138716623       -5.6154680813
  C         0.2029251405        2.0601166772       -4.7823758553
  C         5.6795634495        4.6262995603        2.8091959065
  C         5.0152904302        5.9146837854        2.2038609737
  C         7.3228974594       -1.6991316852       -1.8540058883
  H        -1.1172617519        2.2446162307       -4.7491138823
  H         4.9106673814        3.2710030675       -4.3520928951
  H         2.0111477033        1.8484365069       -6.2746995250
  H         6.3956644162       -1.6640685146       -2.5176050219
  H         8.1098549158       -2.6061664975       -1.9881071093
  H         7.7264070642       -1.0513261993       -0.9900631641
  H         6.2463536766        4.9026435000        3.8561226503
  H         5.4335489514        3.3412486296        2.5107912417
  H         3.9494235338        5.7038778190        1.5625982998
  H         5.0925145667        7.1600380681        1.8123297813
  H         4.7418408955        5.4635484822        1.0527390785
  B         8.6123312280       -4.0665913548        2.5933378603
  F         9.3460437718       -5.4160901362        2.0297527438
  F         8.7774888134       -2.9210468040        1.5120321480
  F         7.1412702657       -4.5027496066        2.6009490743
  F         9.2805750889       -3.5611876471        3.8971884233
      24
 i =      261, time =      261.000, E =      -745.7954741961
  N         5.2859686453        2.2703460073       -4.0403741421
  C         5.5708160533        1.0984002801       -4.3386049838
  N         5.0010831996        0.0018758717       -4.5045611979
  C         1.0500641319        1.8330851043       -5.6446456727
  C         0.1005622022        2.0742671978       -4.7991316113
  C         5.6099943968        4.6731660947        2.8178778449
  C         4.9770472027        5.9398989562        2.1968030384
  C         7.2910074211       -1.6811451253       -1.8538910962
  H        -1.1896984042        2.2165493741       -4.7720806298
  H         4.8860386967        3.1705197471       -4.3922451632
  H         1.9604084152        1.8795153572       -6.2731527598
  H         6.3460970867       -1.6363704097       -2.4611813212
  H         8.1641142759       -2.5421851699       -2.0218505730
  H         7.7399431786       -0.9837577078       -1.0455174060
  H         6.2542023623        5.0308771471        3.8237298099
  H         5.3706448503        3.3618488610        2.6411093528
  H         3.9107501393        5.7247512131        1.5712146232
  H         5.0381935810        7.1224594358        1.8562972833
  H         4.7193088329        5.4199256077        1.0947967610
  B         8.5467211843       -4.1093335613        2.6074017297
  F         9.3228008376       -5.4206177925        2.0334641781
  F         8.7027628074       -2.9598785389        1.5113482109
  F         7.0921021820       -4.5489274995        2.6309348507
  F         9.2302808107       -3.5629863562        3.9201157933
      24
 i =      262, time =      262.000, E =      -745.7872930316
  N         5.2160371422        2.2705407497       -4.0906341396
  C         5.4972523638        1.1287275099       -4.3564409493
  N         4.9307328599        0.0291217431       -4.5159384298
  C         0.9652980752        1.8529248749       -5.6723380240
  C        -0.0033383616        2.0883037999       -4.8175682426
  C         5.5402712246        4.7209401160        2.8279097320
  C         4.9381328534        5.9636629392        2.1880483274
  C         7.2614611870       -1.6643143278       -1.8534670005
  H        -1.2311527488        2.1847253989       -4.7907351387
  H         4.8636258318        3.0702785447       -4.4404640509
  H         1.9150912835        1.9080838797       -6.2732007779
  H         6.2912414410       -1.6072325827       -2.4053090527
  H         8.2023497184       -2.4683829194       -2.0567919976
  H         7.7452416804       -0.9140472252       -1.1034476769
  H         6.2559028612        5.1483522970        3.7750704728
  H         5.3107160636        3.4153041986        2.7726952387
  H         3.8608692514        5.7460941143        1.5947672029
  H         4.9927072687        7.0686405712        1.9149930425
  H         4.7117236198        5.3743502399        1.1258437394
  B         8.4817950185       -4.1523928626        2.6206762338
  F         9.2990986494       -5.4241730801        2.0377411607
  F         8.6277010279       -2.9992806615        1.5114208905
  F         7.0436316983       -4.5948652009        2.6609835119
  F         9.1794425406       -3.5651856734        3.9420785724
      24
 i =      263, time =      263.000, E =      -745.7687537806
  N         5.1475803283        2.2725692686       -4.1375782520
  C         5.4228852131        1.1557429091       -4.3755175314
  N         4.8610378397        0.0539056247       -4.5275376371
  C         0.8787143067        1.8735685002       -5.6982007393
  C        -0.1073210172        2.1019420244       -4.8383587319
  C         5.4710281476        4.7696954831        2.8399160479
  C         4.8980832176        5.9844816676        2.1778436310
  C         7.2348362949       -1.6482505301       -1.8526909108
  H        -1.2505590948        2.1511241128       -4.8046613523
  H         4.8234541655        3.0172806244       -4.5150162023
  H         1.8704574737        1.9341137847       -6.2720299618
  H         6.2296464327       -1.5784227605       -2.3512536984
  H         8.2206146198       -2.3856266076       -2.0922241787
  H         7.7410806360       -0.8438397728       -1.1637408901
  H         6.2497142079        5.2524934476        3.7110600986
  H         5.2529469471        3.5003917524        2.9017162629
  H         3.8019509816        5.7682668943        1.6314383895
  H         4.9578133616        7.0164974829        1.9829323071
  H         4.7164462788        5.3292948615        1.1461485516
  B         8.4177623555       -4.1955991980        2.6331288812
  F         9.2750765275       -5.4268032378        2.0426900335
  F         8.5523586107       -3.0393681940        1.5122761304
  F         6.9961478220       -4.6401361472        2.6913672772
  F         9.1276857259       -3.5678466702        3.9630206055
      24
 i =      264, time =      264.000, E =      -745.7701810149
  N         5.0810023494        2.2765730843       -4.1797234698
  C         5.3483704684        1.1770648407       -4.3961240581
  N         4.7919225556        0.0759565135       -4.5393665464
  C         0.7902623374        1.8951028044       -5.7220006453
  C        -0.2093545291        2.1149112776       -4.8620115153
  C         5.4028786227        4.8195585787        2.8543999408
  C         4.8561061113        6.0000393259        2.1663586925
  C         7.2111780097       -1.6324421577       -1.8516974138
  H        -1.2658954706        2.1175283072       -4.8131805145
  H         4.7531342444        3.0419803455       -4.6325964992
  H         1.8212803020        1.9578081808       -6.2669693593
  H         6.1631924472       -1.5514854873       -2.2986434637
  H         8.2170467470       -2.2966150067       -2.1280486631
  H         7.7265180547       -0.7747843847       -1.2258418492
  H         6.2350203624        5.3413526052        3.6339952607
  H         5.1961635408        3.6132679256        3.0246823861
  H         3.7368189906        5.7918438895        1.6797135761
  H         4.9361221143        6.9943004832        2.0533669482
  H         4.7314147985        5.2887883311        1.1569939585
  B         8.3548170951       -4.2388607988        2.6446806564
  F         9.2503736706       -5.4285385130        2.0484298392
  F         8.4767614424       -3.0799679048        1.5139765878
  F         6.9494169889       -4.6851284055        2.7220462452
  F         9.0752268673       -3.5709589905        3.9826431239
      24
 i =      265, time =      265.000, E =      -745.7796255017
  N         5.0147732674        2.2871666144       -4.2178381505
  C         5.2743427177        1.1906649017       -4.4185245597
  N         4.7232578413        0.0949192007       -4.5514185794
  C         0.7000389723        1.9175455256       -5.7435768050
  C        -0.3067315881        2.1270685213       -4.8889115200
  C         5.3364282090        4.8707100562        2.8717234249
  C         4.8113867959        6.0086250673        2.1533964054
  C         7.1900636028       -1.6163101154       -1.8507077879
  H        -1.3061219106        2.0845384520       -4.8146259984
  H         4.6682129331        3.1092887233       -4.7782129177
  H         1.7627393153        1.9790053512       -6.2563230838
  H         6.0965986643       -1.5282750138       -2.2459008395
  H         8.1923778910       -2.2054305382       -2.1641683411
  H         7.7010787603       -0.7082219119       -1.2888552989
  H         6.2122237412        5.4141044110        3.5475306342
  H         5.1384766669        3.7463233357        3.1392385923
  H         3.6684807934        5.8176706395        1.7386302316
  H         4.9303279625        7.0241494633        2.1229532026
  H         4.7554276201        5.2565467172        1.1599180430
  B         8.2932191426       -4.2819534279        2.6552881381
  F         9.2249299602       -5.4293873837        2.0549727199
  F         8.4009839548       -3.1211834795        1.5164887221
  F         6.9033676492       -4.7297042064        2.7527616071
  F         9.0221041768       -3.5745672955        4.0010404900
      24
 i =      266, time =      266.000, E =      -745.7939084541
  N         4.9474866784        2.3083130800       -4.2536337662
  C         5.2011978401        1.1959887967       -4.4429135064
  N         4.6548277138        0.1103560587       -4.5636815710
  C         0.6082565266        1.9409234713       -5.7629776290
  C        -0.3972072701        2.1385408072       -4.9193688189
  C         5.2722545660        4.9233800049        2.8920181301
  C         4.7632467090        6.0115646581        2.1384109591
  C         7.1707178322       -1.5992253093       -1.8498769794
  H        -1.3973972685        2.0506830628       -4.8061508269
  H         4.5865496554        3.1767947190       -4.9273792764
  H         1.6916580124        1.9977337596       -6.2394684868
  H         6.0354563711       -1.5104269856       -2.1915760098
  H         8.1503960838       -2.1173040124       -2.2014207853
  H         7.6650266550       -0.6451353095       -1.3516545699
  H         6.1831958777        5.4711680261        3.4561546716
  H         5.0773064139        3.8872699349        3.2452946672
  H         3.5999262785        5.8469279515        1.8064580149
  H         4.9400142894        7.0948205004        2.1924034152
  H         4.7875247929        5.2355715006        1.1565158522
  B         8.2332021277       -4.3246781557        2.6648827366
  F         9.1989328106       -5.4294001367        2.0623514941
  F         8.3250704723       -3.1629318347        1.5198335328
  F         6.8581068270       -4.7739644117        2.7838682162
  F         8.9679527768       -3.5786701095        4.0184418271
      24
 i =      267, time =      267.000, E =      -745.8057090282
  N         4.8787920797        2.3406126939       -4.2882329749
  C         5.1289608789        1.1945909214       -4.4691601761
  N         4.5863569277        0.1217942344       -4.5761291662
  C         0.5153257695        1.9651681178       -5.7804337260
  C        -0.4814671845        2.1495099235       -4.9531996815
  C         5.2108623748        4.9779056090        2.9150591758
  C         4.7115046531        6.0121357349        2.1211067799
  C         7.1520982285       -1.5805298944       -1.8492274024
  H        -1.5351084817        2.0143497309       -4.7867682294
  H         4.5161920767        3.2242611529       -5.0658613948
  H         1.6069103881        2.0143281877       -6.2169501621
  H         5.9846921739       -1.4991688497       -2.1350491438
  H         8.0977373423       -2.0382346496       -2.2416408720
  H         7.6189857574       -0.5858813976       -1.4127649164
  H         6.1516726659        5.5141297223        3.3646720666
  H         5.0094283521        4.0200494275        3.3463526397
  H         3.5336772723        5.8804278669        1.8807670157
  H         4.9602936360        7.1747899135        2.2599626661
  H         4.8265783995        5.2274454948        1.1481721670
  B         8.1749698665       -4.3667831392        2.6733811922
  F         9.1721003182       -5.4286111615        2.0705414941
  F         8.2490911273       -3.2051728849        1.5239582270
  F         6.8133494555       -4.8181106603        2.8149907593
  F         8.9131202343       -3.5833217488        4.0348151474
      24
 i =      268, time =      268.000, E =      -745.8082809112
  N         4.8089687998        2.3823227613       -4.3224404671
  C         5.0574237866        1.1895722112       -4.4968669425
  N         4.5175336186        0.1287884056       -4.5887318032
  C         0.4217968899        1.9900703664       -5.7963445142
  C        -0.5626665337        2.1599475475       -4.9895206424
  C         5.1526006496        5.0343849949        2.9404175507
  C         4.6562261651        6.0130866970        2.1015300386
  C         7.1330740975       -1.5596308872       -1.8486416659
  H        -1.6894226506        1.9778760869       -4.7599520514
  H         4.4594917900        3.2449377626       -5.1873417380
  H         1.5095215214        2.0292236730       -6.1903622835
  H         5.9475867066       -1.4955280879       -2.0761366965
  H         8.0434451365       -1.9739821404       -2.2876641607
  H         7.5643292391       -0.5304915820       -1.4704676388
  H         6.1222731010        5.5449342653        3.2773431227
  H         4.9313797610        4.1308041326        3.4487870235
  H         3.4714308857        5.9182888639        1.9584156619
  H         4.9845426143        7.2403214392        2.3207717203
  H         4.8708421023        5.2330548462        1.1364943997
  B         8.1186577304       -4.4080870285        2.6807098923
  F         9.1443593392       -5.4270591732        2.0794463494
  F         8.1731119464       -3.2479881828        1.5287866232
  F         6.7693946701       -4.8618872796        2.8463348504
  F         8.8576574855       -3.5886217880        4.0499495470
      24
 i =      269, time =      269.000, E =      -745.8072372387
  N         4.7384764151        2.4309453258       -4.3568392425
  C         4.9863716928        1.1843446341       -4.5257111292
  N         4.4480839006        0.1310283707       -4.6014551075
  C         0.3283373259        2.0154404013       -5.8112867787
  C        -0.6440195314        2.1697276366       -5.0270822244
  C         5.0975692082        5.0921381912        2.9679272482
  C         4.5975795725        6.0160105340        2.0798978387
  C         7.1127615777       -1.5361543012       -1.8479446618
  H        -1.8338252204        1.9450857207       -4.7313451500
  H         4.4164673367        3.2376357345       -5.2890057762
  H         1.4030534964        2.0427898668       -6.1623672031
  H         5.9250078917       -1.5002392872       -2.0152921403
  H         7.9954482766       -1.9285253747       -2.3426519752
  H         7.5026816874       -0.4788744640       -1.5234652624
  H         6.1001703911        5.5656007220        3.1971343915
  H         4.8415662094        4.2168878133        3.5570397506
  H         3.4139027846        5.9604518151        2.0355227066
  H         5.0068461553        7.2809416504        2.3698738327
  H         4.9182091059        5.2532121918        1.1233711155
  B         8.0643777110       -4.4483675882        2.6868302085
  F         9.1158978711       -5.4248445446        2.0889738609
  F         8.0971535428       -3.2911523949        1.5342733195
  F         6.7258470126       -4.9057379460        2.8779527800
  F         8.8012033015       -3.5946342974        4.0637849908
      24
 i =      270, time =      270.000, E =      -745.8116815331
  N         4.6677266507        2.4840563183       -4.3918590978
  C         4.9155792435        1.1816294678       -4.5553817773
  N         4.3778392173        0.1284858985       -4.6142349330
  C         0.2356510046        2.0410937566       -5.8259386777
  C        -0.7279706242        2.1787723884       -5.0644915311
  C         5.0456114021        5.1498742764        2.9978107119
  C         4.5359874835        6.0215434494        2.0564811867
  C         7.0909381970       -1.5100775249       -1.8470910459
  H        -1.9534309300        1.9191403550       -4.7059872470
  H         4.3860653347        3.2038042300       -5.3694551250
  H         1.2938213482        2.0552914767       -6.1361424773
  H         5.9154869195       -1.5137197178       -1.9533495166
  H         7.9558574063       -1.9022034522       -2.4071978522
  H         7.4363196215       -0.4307765280       -1.5708986717
  H         6.0885496067        5.5766422688        3.1254216572
  H         4.7418438861        4.2876621638        3.6691707301
  H         3.3609028958        6.0060413705        2.1079826675
  H         5.0228239155        7.2942897872        2.4037962708
  H         4.9654635456        5.2890812493        1.1108160500
  B         8.0121759799       -4.4874564734        2.6916914011
  F         9.0864445196       -5.4221144472        2.0990623309
  F         8.0212702557       -3.3349257891        1.5403715481
  F         6.6830214220       -4.9493167734        2.9095127760
  F         8.7440310663       -3.6014299569        4.0765263127
      24
 i =      271, time =      271.000, E =      -745.8180133932
  N         4.5970502308        2.5396550170       -4.4277899980
  C         4.8447647286        1.1830178523       -4.5856032194
  N         4.3068425756        0.1215551139       -4.6269799461
  C         0.1443223011        2.0668034775       -5.8409948179
  C        -0.8162950484        2.1870613931       -5.1005536869
  C         4.9964362644        5.2065099301        3.0304222502
  C         4.4721421519        6.0296519440        2.0316959016
  C         7.0680969010       -1.4816777762       -1.8463439255
  H        -2.0419067694        1.9021953619       -4.6872860371
  H         4.3665583918        3.1469046111       -5.4288521894
  H         1.1895681541        2.0670413202       -6.1147666364
  H         5.9151357493       -1.5362514124       -1.8909344822
  H         7.9204953053       -1.8918227884       -2.4777504488
  H         7.3677636621       -0.3856143282       -1.6120791331
  H         6.0865215461        5.5768352491        3.0624891039
  H         4.6365103844        4.3561801200        3.7790126144
  H         3.3115702005        6.0544694922        2.1717201482
  H         5.0293024695        7.2816675820        2.4207986111
  H         5.0087716949        5.3415687532        1.1007235339
  B         7.9620189057       -4.5251690092        2.6952806986
  F         9.0560840865       -5.4189626301        2.1098198802
  F         7.9454716508       -3.3789363630        1.5470909250
  F         6.6406037004       -4.9930612345        2.9413804982
  F         8.6864091716       -3.6090975129        4.0883453877
      24
 i =      272, time =      272.000, E =      -745.8267609022
  N         4.5267379806        2.5960592384       -4.4646328213
  C         4.7735027940        1.1889625064       -4.6162053685
  N         4.2353732986        0.1110804144       -4.6396082476
  C         0.0547734391        2.0924672960       -5.8569873407
  C        -0.9101596119        2.1945723536       -5.1342710630
  C         4.9498121201        5.2615576946        3.0658712588
  C         4.4069641702        6.0399192705        2.0062096104
  C         7.0450971111       -1.4514302593       -1.8462327403
  H        -2.0976928747        1.8953852698       -4.6775995616
  H         4.3554300623        3.0733033005       -5.4706784203
  H         1.0976832529        2.0782842006       -6.1008857582
  H         5.9183792692       -1.5682669686       -1.8281670375
  H         7.8821125413       -1.8921408274       -2.5478869566
  H         7.2992782350       -0.3428555795       -1.6472499629
  H         6.0892297688        5.5643757500        3.0086745838
  H         4.5305160651        4.4325269131        3.8804829627
  H         3.2642526787        6.1048788224        2.2230375540
  H         5.0239375998        7.2457775615        2.4203867159
  H         5.0433342627        5.4111619713        1.0943660144
  B         7.9137981846       -4.5613386720        2.6975979992
  F         9.0250002523       -5.4155523084        2.1213740908
  F         7.8697409063       -3.4235369120        1.5544761853
  F         6.5988507456       -5.0366981978        2.9731577934
  F         8.6280709387       -3.6176621096        4.0992810496
      24
 i =      273, time =      273.000, E =      -745.8347526076
  N         4.4570736964        2.6517645485       -4.5020063772
  C         4.7012689392        1.1990272487       -4.6469044978
  N         4.1638989325        0.0982480252       -4.6520835190
  C        -0.0327114709        2.1181019284       -5.8741828684
  C        -1.0099587997        2.2012769278       -5.1652188371
  C         4.9055547189        5.3149366734        3.1037331498
  C         4.3414929282        6.0518289297        1.9808499646
  C         7.0227312683       -1.4198394900       -1.8473185464
  H        -2.1228716402        1.8990495156       -4.6781655569
  H         4.3491358764        2.9922893675       -5.5039840589
  H         1.0216804459        2.0893344104       -6.0955893437
  H         5.9198025362       -1.6099788085       -1.7646169169
  H         7.8349288260       -1.8976076896       -2.6108572911
  H         7.2325934138       -0.3017043308       -1.6766279768
  H         6.0897708761        5.5383778006        2.9654831270
  H         4.4286266021        4.5225725193        3.9690302001
  H         3.2174878298        6.1565570686        2.2588048511
  H         5.0049676227        7.1899046463        2.4030637973
  H         5.0644283990        5.4970894394        1.0923171887
  B         7.8673547835       -4.5958007114        2.6986846169
  F         8.9928808335       -5.4120033500        2.1338728069
  F         7.7940390202       -3.4683518121        1.5625891958
  F         6.5576115665       -5.0804609241        3.0050832797
  F         8.5689676265       -3.6271331384        4.1093035538
      24
 i =      274, time =      274.000, E =      -745.8390789016
  N         4.3882681037        2.7055196646       -4.5390312304
  C         4.6274572465        1.2122429533       -4.6774008544
  N         4.0929495430        0.0843990314       -4.6644220966
  C        -0.1180223038        2.1436845842       -5.8925146503
  C        -1.1150743880        2.2071769638       -5.1935181268
  C         4.8633949472        5.3667934425        3.1432991994
  C         4.2767539162        6.0649040697        1.9564268423
  C         7.0013758368       -1.3873503346       -1.8500649413
  H        -2.1241347858        1.9123782572       -4.6882339541
  H         4.3442425866        2.9142231565       -5.5445532746
  H         0.9592203013        2.1005254401       -6.0982594781
  H         5.9169121116       -1.6611945603       -1.6995248692
  H         7.7757647796       -1.9033543924       -2.6615674518
  H         7.1689267155       -0.2616977360       -1.7012294273
  H         6.0813799545        5.4995531276        2.9347470822
  H         4.3344848333        4.6287184146        4.0423407324
  H         3.1700618729        6.2090330377        2.2772136210
  H         4.9714950774        7.1186571219        2.3703781252
  H         5.0678574014        5.5970999114        1.0943275536
  B         7.8224185750       -4.6284104868        2.6986138706
  F         8.9601148185       -5.4084065893        2.1472730032
  F         7.7182844181       -3.5135807345        1.5715149999
  F         6.5171252988       -5.1242825800        3.0371269870
  F         8.5094059054       -3.6373903190        4.1183118313
      24
 i =      275, time =      275.000, E =      -745.8347548036
  N         4.3203653470        2.7565811146       -4.5749965343
  C         4.5515570043        1.2274320423       -4.7073353748
  N         4.0230183893        0.0708303354       -4.6766820711
  C        -0.2013340875        2.1692694437       -5.9116182638
  C        -1.2235556514        2.2124570555       -5.2201021362
  C         4.8230451699        5.4172796662        3.1836039399
  C         4.2135649210        6.0786820310        1.9337215659
  C         6.9808139454       -1.3544505979       -1.8547111469
  H        -2.1160153640        1.9322252682       -4.7028816103
  H         4.3391742030        2.8458033057       -5.6064686356
  H         0.9035343044        2.1123106997       -6.1072958301
  H         5.9120659981       -1.7203030433       -1.6322435308
  H         7.7043242698       -1.9055669343       -2.6969198034
  H         7.1089262162       -0.2224976584       -1.7219618464
  H         6.0587132268        5.4498749449        2.9184984933
  H         4.2506535676        4.7509338723        4.0998359740
  H         3.1212292024        6.2616493905        2.2771607350
  H         4.9241432162        7.0390612529        2.3251153641
  H         5.0506988758        5.7073646177        1.0991628611
  B         7.7786906772       -4.6590531513        2.6974913454
  F         8.9265542172       -5.4049336372        2.1613750261
  F         7.6423769962       -3.5591400769        1.5813437514
  F         6.4773087365       -5.1680404171        3.0690208051
  F         8.4494768711       -3.6482657072        4.1262858783
      24
 i =      276, time =      276.000, E =      -745.8152313120
  N         4.2532804699        2.8046690759       -4.6101876726
  C         4.4731769960        1.2434757626       -4.7362656425
  N         3.9544968355        0.0586429978       -4.6889420737
  C        -0.2831348199        2.1949043746       -5.9309215082
  C        -1.3320668670        2.2176531168       -5.2468148644
  C         4.7841077693        5.4663974194        3.2237039519
  C         4.1523394135        6.0925936325        1.9133749923
  C         6.9603819107       -1.3216409441       -1.8612289433
  H        -2.1243485994        1.9512084618       -4.7092991419
  H         4.3341294540        2.7887052956       -5.6889273951
  H         0.8469283149        2.1253012444       -6.1209133003
  H         5.9111233531       -1.7836821824       -1.5630473530
  H         7.6223210997       -1.9015647478       -2.7159789180
  H         7.0527911904       -0.1843148928       -1.7396010324
  H         6.0183691743        5.3926698826        2.9181526321
  H         4.1784782941        4.8874172549        4.1425180134
  H         3.0709363011        6.3142286466        2.2584506791
  H         4.8658217966        6.9614411837        2.2718928743
  H         5.0119034121        5.8227990118        1.1044193445
  B         7.7357999384       -4.6876779311        2.6954775002
  F         8.8923558804       -5.4016942049        2.1759939273
  F         7.5662425259       -3.6048789290        1.5920243302
  F         6.4383613815       -5.2119796758        3.1011139009
  F         8.3889389195       -3.6596366748        4.1332491197
      24
 i =      277, time =      277.000, E =      -745.7936190341
  N         4.1870108514        2.8496246598       -4.6457845149
  C         4.3920628605        1.2594728370       -4.7639430446
  N         3.8876486162        0.0486945710       -4.7012795090
  C        -0.3640995636        2.2205017039       -5.9498244359
  C        -1.4369600527        2.2235576277       -5.2759770472
  C         4.7462623954        5.5142223360        3.2626081046
  C         4.0928748152        6.1058454055        1.8957718560
  C         6.9392813555       -1.2894526150       -1.8693266906
  H        -2.1784496358        1.9595570698       -4.6878002138
  H         4.3286588722        2.7442628140       -5.7783377860
  H         0.7830050951        2.1401967089       -6.1377389927
  H         5.9205131062       -1.8458563827       -1.4933337936
  H         7.5330734144       -1.8900670844       -2.7200931009
  H         7.0000776310       -0.1476087987       -1.7549177463
  H         5.9587778499        5.3315819083        2.9344165315
  H         4.1179386720        5.0353233760        4.1729484774
  H         3.0192229698        6.3668269425        2.2215969109
  H         4.8032174080        6.8997999114        2.2172387152
  H         4.9528369527        5.9378037410        1.1062518833
  B         7.6933489736       -4.7142533995        2.6927697728
  F         8.8577645011       -5.3988380316        2.1910919993
  F         7.4897969070       -3.6510126416        1.6034266797
  F         6.4002373522       -5.2557305058        3.1329342660
  F         8.3277626051       -3.6714618540        4.1392578786
      24
 i =      278, time =      278.000, E =      -745.7829329455
  N         4.1216358902        2.8911802621       -4.6828446900
  C         4.3080994544        1.2747859619       -4.7901477085
  N         3.8226210332        0.0416276431       -4.7137676151
  C        -0.4448037509        2.2459794625       -5.9678920049
  C        -1.5370023095        2.2303930163       -5.3086113829
  C         4.7091769979        5.5608439804        3.2994066366
  C         4.0343745020        6.1174758897        1.8811305407
  C         6.9167994131       -1.2582771261       -1.8784226958
  H        -2.2820499956        1.9552190419       -4.6319996761
  H         4.3212354899        2.7139582344       -5.8608483666
  H         0.7077319345        2.1576906451       -6.1571319134
  H         5.9448481068       -1.9009812808       -1.4250247585
  H         7.4412075663       -1.8713691431       -2.7132902143
  H         6.9504588631       -0.1132397905       -1.7687171254
  H         5.8802326197        5.2703307988        2.9671562762
  H         4.0669955484        5.1910304721        4.1957074967
  H         2.9665088343        6.4194848548        2.1678834333
  H         4.7466289395        6.8697636945        2.1689508928
  H         4.8772477653        6.0466785574        1.0994221537
  B         7.6509431776       -4.7388104965        2.6896029218
  F         8.8225485296       -5.3964301176        2.2068646881
  F         7.4130110395       -3.6971802366        1.6153395540
  F         6.3631781194       -5.2996682694        3.1646846978
  F         8.2663303099       -3.6838700074        4.1444601347
      24
 i =      279, time =      279.000, E =      -745.7723484760
  N         4.0572518840        2.9290981121       -4.7220091013
  C         4.2212708355        1.2890365653       -4.8147647152
  N         3.7594565104        0.0379031438       -4.7264819166
  C        -0.5256331179        2.2712912451       -5.9849231181
  C        -1.6337826489        2.2375454652       -5.3433993064
  C         4.6726540711        5.6063631681        3.3331249150
  C         3.9760275804        6.1267916203        1.8696901423
  C         6.8922975284       -1.2282871792       -1.8877623125
  H        -2.4100796217        1.9462940062       -4.5602551029
  H         4.3101822152        2.6995880122       -5.9278578965
  H         0.6197587573        2.1782318209       -6.1790110283
  H         5.9860908667       -1.9440050876       -1.3599372035
  H         7.3521923038       -1.8475477761       -2.7023013509
  H         6.9036920676       -0.0819185163       -1.7816009029
  H         5.7849414347        5.2123406752        3.0150889171
  H         4.0214645427        5.3506894410        4.2169792249
  H         2.9132046278        6.4726609215        2.0995391733
  H         4.7048416706        6.8820996024        2.1338261531
  H         4.7902931553        6.1451741590        1.0785021325
  B         7.6082256828       -4.7614396914        2.6862417908
  F         8.7872028085       -5.3945101960        2.2233919601
  F         7.3358312989       -3.7436072667        1.6276239645
  F         6.3270366739       -5.3433713132        3.1962176101
  F         8.2048035022       -3.6970079694        4.1489444758
      24
 i =      280, time =      280.000, E =      -745.7636544820
  N         3.9939124232        2.9631742192       -4.7635332591
  C         4.1316728884        1.3020178871       -4.8378171503
  N         3.6981226914        0.0378353711       -4.7394938698
  C        -0.6069656025        2.2963399106       -6.0008340861
  C        -1.7290773898        2.2443906742       -5.3785376789
  C         4.6364156923        5.6510434281        3.3629688551
  C         3.9177864791        6.1339333662        1.8617362684
  C         6.8653577267       -1.1994589307       -1.8964509471
  H        -2.5383841471        1.9410867512       -4.4947975022
  H         4.2941231047        2.7020273234       -5.9751362013
  H         0.5204141019        2.2018095709       -6.2035511202
  H         6.0439021850       -1.9709582246       -1.2993705614
  H         7.2715409925       -1.8224451431       -2.6959354695
  H         6.8592277483       -0.0542834090       -1.7938604496
  H         5.6771962029        5.1595381298        3.0763003932
  H         3.9764959992        5.5115997815        4.2433665017
  H         2.8595549873        6.5266791887        2.0196697822
  H         4.6777033605        6.9358340096        2.1141059437
  H         4.6963328036        6.2309524436        1.0402371454
  B         7.5648966135       -4.7822480232        2.6829355847
  F         8.7514644583       -5.3931159806        2.2404129612
  F         7.2581696271       -3.7900397647        1.6402021984
  F         6.2921421083       -5.3871426900        3.2273524109
  F         8.1428682033       -3.7108266362        4.1527918605
      24
 i =      281, time =      281.000, E =      -745.7585462302
  N         3.9316279762        2.9932958965       -4.8074748636
  C         4.0394617389        1.3136378802       -4.8593146736
  N         3.6385303747        0.0416141474       -4.7528558133
  C        -0.6892850313        2.3210759079       -6.0155317248
  C        -1.8238092696        2.2506396114       -5.4129155449
  C         4.5999674280        5.6950094084        3.3884914988
  C         3.8603536634        6.1398436783        1.8573671977
  C         6.8358902090       -1.1716402752       -1.9037010982
  H        -2.6538672191        1.9439221887       -4.4496271033
  H         4.2720557820        2.7215970559       -6.0012289690
  H         0.4135121169        2.2280810680       -6.2312746983
  H         6.1163950515       -1.9795044242       -1.2439358015
  H         7.2032625700       -1.8001736407       -2.7026754937
  H         6.8170599835       -0.0302640427       -1.8056455888
  H         5.5631212009        5.1120742219        3.1478553969
  H         3.9287421793        5.6731277983        4.2787119148
  H         2.8062187832        6.5813144907        1.9320005209
  H         4.6572015429        7.0189689157        2.1081147426
  H         4.5973248609        6.3030998958        0.9859127303
  B         7.5206595728       -4.8012362971        2.6799261748
  F         8.7158526714       -5.3922890820        2.2576647168
  F         7.1800260472       -3.8363897980        1.6531361072
  F         6.2581928383       -5.4306904276        3.2583868372
  F         8.0804646831       -3.7251556173        4.1561091116
      24
 i =      282, time =      282.000, E =      -745.7541278260
  N         3.8703527699        3.0193910415       -4.8537283927
  C         3.9448401323        1.3238904453       -4.8792848582
  N         3.5805590918        0.0493152534       -4.7665901336
  C        -0.7731883977        2.3455281641       -6.0288961084
  C        -1.9183186041        2.2562201506       -5.4459155629
  C         4.5624215286        5.7386029746        3.4098816763
  C         3.8045539048        6.1457331668        1.8562549802
  C         6.8040656877       -1.1448800683       -1.9091369260
  H        -2.7513085107        1.9563328563       -4.4317859943
  H         4.2433751940        2.7581501997       -6.0063631669
  H         0.3046814252        2.2567589331       -6.2633594879
  H         6.2006768650       -1.9686618084       -1.1934907414
  H         7.1481751874       -1.7819580208       -2.7269281742
  H         6.7765407690       -0.0090285058       -1.8170162503
  H         5.4498821750        5.0681081448        3.2264787815
  H         3.8793078736        5.8356898560        4.3209395403
  H         2.7544768971        6.6359350543        1.8409288981
  H         4.6344722099        7.1158826538        2.1126213592
  H         4.4933958693        6.3608369791        0.9211889533
  B         7.4752802246       -4.8186518537        2.6776130248
  F         8.6801258456       -5.3920274248        2.2751507046
  F         7.1013331127       -3.8828075188        1.6664448466
  F         6.2255050379       -5.4740187100        3.2888943073
  F         8.0177795798       -3.7397791461        4.1589888487
      24
 i =      283, time =      283.000, E =      -745.7581265996
  N         3.8100099035        3.0414837839       -4.9020273305
  C         3.8480637977        1.3328864225       -4.8978587063
  N         3.5240404191        0.0608831707       -4.7806809596
  C        -0.8592783957        2.3696552570       -6.0408064524
  C        -2.0126635549        2.2611659521       -5.4773465615
  C         4.5226659839        5.7822020037        3.4276334370
  C         3.7508774959        6.1526270476        1.8578232630
  C         6.7704782243       -1.1194666570       -1.9129537582
  H        -2.8289686962        1.9783415482       -4.4441880116
  H         4.2084890147        2.8108731157       -5.9929464324
  H         0.2001548659        2.2873615177       -6.3010211423
  H         6.2930647013       -1.9390303111       -1.1477805033
  H         7.1033315274       -1.7647504039       -2.7667998688
  H         6.7373182211        0.0105805558       -1.8282285317
  H         5.3433841230        5.0252691984        3.3093997308
  H         3.8325504414        5.9990772080        4.3636009178
  H         2.7059771399        6.6890163443        1.7513821996
  H         4.6047418742        7.2126990321        2.1250657541
  H         4.3847765365        6.4030379893        0.8540681607
  B         7.4286345884       -4.8348588785        2.6761925129
  F         8.6446158910       -5.3922792546        2.2931300331
  F         7.0221551655       -3.9288547638        1.6799389412
  F         6.1938226959       -5.5170782584        3.3191299159
  F         7.9549779307       -3.7547420912        4.1614751173
      24
 i =      284, time =      284.000, E =      -745.7578915362
  N         3.7504075759        3.0596659732       -4.9518139564
  C         3.7494932720        1.3408822385       -4.9152420069
  N         3.4687274431        0.0761646608       -4.7951115436
  C        -0.9478860067        2.3934212180       -6.0512415661
  C        -2.1067500621        2.2655591649       -5.5070590983
  C         4.4801741080        5.8261662751        3.4426219573
  C         3.6994844002        6.1614857569        1.8611706751
  C         6.7358363658       -1.0957703594       -1.9157934754
  H        -2.8874581707        2.0094411855       -4.4873861560
  H         4.1688413682        2.8778664392       -5.9671731043
  H         0.1036603557        2.3195171396       -6.3451726622
  H         6.3899642031       -1.8930460484       -1.1050303624
  H         7.0646313720       -1.7435733050       -2.8162156433
  H         6.6989724795        0.0304279913       -1.8392646205
  H         5.2442259543        4.9822957362        3.3950475228
  H         3.7934783183        6.1605716907        4.3986791203
  H         2.6627682097        6.7387230499        1.6683434520
  H         4.5641978877        7.3004174095        2.1424966576
  H         4.2721862973        6.4284391258        0.7924274884
  B         7.3807623099       -4.8502102324        2.6763673959
  F         8.6091936311       -5.3930216012        2.3115789147
  F         6.9424570567       -3.9747075250        1.6931799982
  F         6.1632891717       -5.5596817092        3.3489566370
  F         7.8919864848       -3.7702505951        4.1635257101
      24
 i =      285, time =      285.000, E =      -745.7527241796
  N         3.6911094612        3.0741372366       -5.0020703597
  C         3.6496004850        1.3483572574       -4.9316715518
  N         3.4143752782        0.0948024405       -4.8098409703
  C        -1.0389016746        2.4168429775       -6.0603350278
  C        -2.2004436040        2.2695269100       -5.5351433655
  C         4.4348076423        5.8705879413        3.4553752301
  C         3.6501988595        6.1729373738        1.8655533205
  C         6.7007919055       -1.0739745745       -1.9184371000
  H        -2.9294676310        2.0484185226       -4.5593270344
  H         4.1292046874        2.9555360049       -5.9410230248
  H         0.0148420952        2.3534369833       -6.3957675890
  H         6.4880143977       -1.8347941208       -1.0633971350
  H         7.0273930913       -1.7138262203       -2.8674996938
  H         6.6611217714        0.0518886742       -1.8503454628
  H         5.1494061166        4.9420741356        3.4824168458
  H         3.7656447146        6.3168908190        4.4202546100
  H         2.6259899168        6.7833939671        1.5969236029
  H         4.5121657691        7.3747209974        2.1630639499
  H         4.1580176998        6.4357865611        0.7423676866
  B         7.3317588424       -4.8650999702        2.6785666757
  F         8.5738763169       -5.3942316756        2.3301399891
  F         6.8621401563       -4.0200029070        1.7058503005
  F         6.1340179670       -5.6021324398        3.3780908813
  F         7.8286200219       -3.7863686560        4.1651404306
      24
 i =      286, time =      286.000, E =      -745.7477108704
  N         3.6313251601        3.0851675305       -5.0512644656
  C         3.5488572730        1.3560698324       -4.9474802558
  N         3.3607279143        0.1162092173       -4.8248028651
  C        -1.1317874113        2.4398749249       -6.0684047238
  C        -2.2934328082        2.2732666193       -5.5620029594
  C         4.3866082087        5.9152509451        3.4661462838
  C         3.6028556794        6.1873266586        1.8704796539
  C         6.6659665521       -1.0539672680       -1.9216075047
  H        -2.9608063841        2.0927961249       -4.6534450353
  H         4.0979460965        3.0389305638       -5.9324588873
  H        -0.0705503754        2.3891473394       -6.4511723240
  H         6.5849091614       -1.7685265650       -1.0210649801
  H         6.9879272243       -1.6727092599       -2.9138570170
  H         6.6229175070        0.0752695249       -1.8617986331
  H         5.0551053084        4.9107356410        3.5699896702
  H         3.7506288425        6.4651375890        4.4248269539
  H         2.5955601210        6.8216014235        1.5418538979
  H         4.4494172010        7.4337855234        2.1860299248
  H         4.0457803105        6.4240307997        0.7075511169
  B         7.2818643552       -4.8799051301        2.6829279610
  F         8.5387604774       -5.3958987889        2.3487468913
  F         6.7812223842       -4.0647361469        1.7179329995
  F         6.1057025836       -5.6440640793        3.4069289273
  F         7.7648856370       -3.8029237022        4.1663690772
