47
crest_ensemble.xyz_part_002_opt
  C          -0.50404990738661     -0.56188945371502      0.71684162223861
  C           0.50156810686792     -0.70707744506746     -0.50584548110178
  C          -1.79543194515343      0.12475549278985      0.31955404321400
  C           1.87117978399997     -0.11066761449998     -0.23219633555545
  C          -1.77466907592729      1.51143234450697      0.05327483293849
  C          -2.97124694126812      2.19058129580445     -0.24098711208255
  C          -4.16850015339915      1.51325890675959     -0.31569820687329
  C          -4.18444200710314      0.12939756352953     -0.08955859553828
  C          -3.00701286435194     -0.55544047062616      0.22870968971511
  C           3.04372052114690     -0.86336911105390     -0.26293919721870
  C           4.29155933872483     -0.26668284466108     -0.04405540762483
  C           4.39105505989249      1.10781732530956      0.20178511043805
  C           3.24011038480653      1.86408642278160      0.22309632384468
  C           1.97670350816656      1.27951765541085      0.01944560571319
  O          -5.39909826154606     -0.46577442268329     -0.19553405050826
  C          -5.47842534260827     -1.88155315663629      0.01972482888641
  O           5.46549058514907     -0.94421520761873     -0.06332845854333
  C           5.43305715375476     -2.35714221527298     -0.30832111484620
  C          -0.53990367205547      2.22924024955740      0.05743852728359
  C           0.82886163020822      2.13119529878525      0.05278957341150
  C           0.23282349285968      3.41595044192122      0.05543719048326
  O           0.32092239758590      4.63751699463741      0.05326967216208
  H          -2.93646845979022      3.26104902910065     -0.42395378190764
  H          -5.09673046598758      2.02461340515613     -0.55048477308205
  H          -3.03031678388728     -1.62336775236560      0.39698316066931
  H           3.00104454384624     -1.92140480789215     -0.47761434900672
  H           5.36771485898755      1.55313336720488      0.36265975725307
  H           3.29473738332049      2.93384774441069      0.40537621662726
  H          -5.17007492488456     -2.14139692265779      1.03947895024744
  H          -6.52782844801775     -2.14119912946995     -0.12371513852496
  H          -4.86078205841360     -2.42444019454175     -0.70564282358569
  H           5.01793733527119     -2.57517562273855     -1.29954447281880
  H           6.47232112442927     -2.68458478142981     -0.26658254293498
  H           4.85125828799770     -2.87606812141642      0.46272057459184
  H           0.08062290099815     -0.14862267278311     -1.35038507985185
  H          -0.03445556156225      0.03356712910615      1.50733073271867
  C          -0.66941370214131     -2.01140347281222      1.16008452342560
  N          -0.71501981897831     -2.73120468466743     -0.11259651534081
  C           0.46125229550978     -2.21801110876123     -0.82577159385969
  H          -1.56569069802690     -2.19481236677139      1.76284854389182
  H           0.21044956506520     -2.31094520519940      1.76705644157696
  H           0.39087710389925     -2.41838382316105     -1.90102776877957
  H           1.36346134635458     -2.72952625834449     -0.44671422718792
  C          -0.68551641170695     -4.17987090723737      0.03949038814186
  H          -0.69575166137240     -4.65906349832167     -0.94574066670991
  H           0.21570742023663     -4.52654179313911      0.58299196357523
  H          -1.57121825521025     -4.51424919902677      0.59104080903523

47
crest_ensemble.xyz_part_001_opt
  C          -0.49852315749904     -0.73392874508831      0.72049599461623
  C           0.48547400867633     -0.86687310392798     -0.51926400965935
  C          -1.79643396611487     -0.04211633328699      0.35367084784943
  C           1.86011961917673     -0.27645359742762     -0.26138209922267
  C          -1.77697696745772      1.35000215727673      0.08239420682995
  C          -2.97241450411323      2.03060907744099     -0.18308053062207
  C          -4.18665659961846      1.36514451587256     -0.22631178376253
  C          -4.19926054078852     -0.01420493274847      0.00932112246100
  C          -3.01205918518954     -0.70231179074557      0.29891291213669
  C           3.02861019513100     -1.01983371363525     -0.29937302789086
  C           4.28493884386605     -0.42706397656445     -0.09524362199292
  C           4.39576658687381      0.94487336169426      0.14303755474625
  C           3.23467869048136      1.69997636105153      0.17166141493472
  C           1.97331566101131      1.12027309034739     -0.01478614918532
  O          -5.31702520408572     -0.78262328145669     -0.01101625011022
  C          -6.56895109454722     -0.14012835945636     -0.28845892109216
  O           5.33633237995029     -1.27997854628551     -0.16220696923213
  C           6.65238695336948     -0.73805046104078      0.02040162041202
  C          -0.54194123564946      2.06731559929201      0.05895498963271
  C           0.82641873042445      1.97255512081838      0.03196391860380
  C           0.22760910362484      3.25566169679384      0.03949833389674
  O           0.31272634709181      4.47764938221787      0.03166654396225
  H          -2.93592401427608      3.10024538909383     -0.37106594115632
  H          -5.09518436872393      1.91440101266257     -0.44185998152208
  H          -3.08118174636123     -1.77005832255820      0.47282898171716
  H           3.02388562903025     -2.08336693127900     -0.50532400333500
  H           5.35532661008795      1.42365836388041      0.29567217724904
  H           3.29339506337969      2.77046918620269      0.34887219371518
  H          -6.56232147266555      0.31945698548186     -1.28390585878194
  H          -7.31846461779658     -0.93145952186645     -0.25463581994493
  H          -6.79767455097178      0.61758394796610      0.47032071292124
  H           6.88042845858257      0.00519722288491     -0.75265150795996
  H           6.75559096349543     -0.28656234632910      1.01408091751919
  H           7.33335370678244     -1.58470400405172     -0.07124836004462
  H           0.05234670884222     -0.29960406851601     -1.35195791779378
  H          -0.01561295993863     -0.14725172990608      1.51014238488917
  C          -0.65904112553764     -2.18813388286028      1.15047598336866
  N          -0.72432518751337     -2.89410923562474     -0.12897776636967
  C           0.44180472123616     -2.37410235836972     -0.85371290824305
  H          -1.54609050689382     -2.37752272199730      1.76446825106293
  H           0.22990983634952     -2.49504130867272      1.74046921844680
  H           0.35597599758826     -2.56345630424231     -1.92983173625582
  H           1.35056876035319     -2.88624413529933     -0.49288649979648
  C          -0.69247534068745     -4.34423093612858      0.00819461625083
  H          -0.71568832337316     -4.81337499626320     -0.98164351589880
  H           0.21625667269553     -4.69568281121650      0.53592334120659
  H          -1.57064812229766     -4.68441050003270      0.56805900764410

47
crest_ensemble.xyz_part_004_opt
  C          -0.42880990533753     -0.66167348696514      0.73997675157310
  C           0.56754137931964     -0.76868793180205     -0.49351797893672
  C          -1.74904231944229     -0.02277187730181      0.35836859753393
  C           1.91858376441896     -0.12623927647961     -0.23143273510018
  C          -1.77837777996014      1.36615618225548      0.07231327012633
  C          -2.99624357222330      1.99995358390377     -0.20676799877969
  C          -4.18514102456025      1.29016461174283     -0.24850775267104
  C          -4.14909342862973     -0.08620835612547      0.00178768377767
  C          -2.93923242667446     -0.72781466010922      0.30400868837815
  C           3.11512231989024     -0.84019760863590     -0.25369146301511
  C           4.34281101870383     -0.19943536887260     -0.04482103526915
  C           4.39731044793484      1.18080081660064      0.18233058266402
  C           3.22191242993700      1.89889598121229      0.19577619601277
  C           1.97871596247085      1.26954858822944      0.00260441937743
  O          -5.23855296068392     -0.89437019087396     -0.01489780993164
  C          -6.51169690124333     -0.29943556547956     -0.30203460118542
  O           5.53828185062504     -0.83841558694119     -0.05686638022136
  C           5.55190690001559     -2.25354367617864     -0.29091788401946
  C          -0.56950320741162      2.12677352700713      0.04627820219160
  C           0.80166573427006      2.08039199530331      0.02942355268054
  C           0.15752282315194      3.34153886003538      0.01620292545191
  O           0.19865712466656      4.56542904718133     -0.00690240169385
  H          -2.99768784992641      3.06805229711793     -0.40660835104099
  H          -5.11183216903884      1.80378635966505     -0.47417028262273
  H          -2.96973387808580     -1.79548391578016      0.48870858426007
  H           3.10710244991422     -1.90208857011152     -0.45244577990391
  H           5.35900784469404      1.66017572627101      0.33520591204896
  H           3.24106281378115      2.97216720836972      0.36405869660907
  H          -6.76902944824411      0.45752284335835      0.44825740672770
  H          -6.51844726995769      0.14984137325250     -1.30214686866161
  H          -7.23290238640102     -1.11635771003360     -0.26178049657339
  H           6.60169427907065     -2.54588398771077     -0.25163382354859
  H           4.99131739274479     -2.78587629736831      0.48669942881222
  H           5.13960769548980     -2.49253608306991     -1.27842816116010
  H           0.11927478235207     -0.22266312346444     -1.33219225429867
  H           0.02682978565191     -0.04953246830974      1.52620559515639
  C          -0.53732804515586     -2.11691013735015      1.18157212904433
  N          -0.57325386801247     -2.83436722151577     -0.09247371284873
  C           0.57489411348790     -2.27897987647988     -0.81911144424915
  H          -1.41884323432429     -2.33357043880622      1.79453777474053
  H           0.36047944158113     -2.38648402545084      1.77645739811478
  H           0.49620627089795     -2.47691101785759     -1.89427274525758
  H           1.49944278561645     -2.76144432442680     -0.45594578422880
  C          -0.49204381259370     -4.28136443753483      0.05450912142660
  H           0.42827911254061     -4.59844029591920      0.58416589808302
  H          -1.35787305993353     -4.64728707276690      0.61724027722009
  H          -0.49968435428691     -4.75804308658436     -0.93199462029334

47
crest_ensemble.xyz_part_010_opt
  C          -0.67961198464223     -0.84664131027733      0.24810815566256
  C           0.46340300638338     -0.68153061207303     -0.84483844853787
  C          -1.90029795338837      0.06063624723307      0.13094030592621
  C           1.79667468659425     -0.15217330307222     -0.32916637719305
  C          -1.80907317373973      1.45613046826773     -0.08512815706833
  C          -2.97909723426919      2.23798227859544     -0.16754950490673
  C          -4.23010425906977      1.68346184893899     -0.02742235528826
  C          -4.32844423188850      0.31087874888293      0.22881922927967
  C          -3.17794004765750     -0.48091067923650      0.30608051653245
  C           2.93749516395209     -0.94898005835014     -0.23922234788748
  C           4.16357790356135     -0.41966592309612      0.17886570347817
  C           4.28498168994783      0.94000863493990      0.49024105857668
  C           3.17182455235448      1.74423551023118      0.38727085391937
  C           1.92678108532313      1.21547413497736      0.00131216014816
  O          -5.58644901941860     -0.16649334132400      0.39329054449733
  C          -5.75593498009141     -1.56605455810764      0.65755311858228
  O           5.29899774161960     -1.15208295124727      0.29762517617340
  C           5.23371967144983     -2.55615594508091      0.01347773475190
  C          -0.56479758031446      2.15199364753456     -0.12964365768327
  C           0.79942595085102      2.08456653208217     -0.06545650189163
  C           0.17961533592773      3.35647880024300     -0.08650936152224
  O           0.24001718069350      4.57985195778545     -0.06564529102417
  H          -2.87360681478336      3.30591208123034     -0.33775526333585
  H          -5.13167635623700      2.28449019201160     -0.09119755800777
  H          -3.29114822685079     -1.53249316054391      0.52645175833591
  H           2.88994565962266     -1.99203857617473     -0.51100609966184
  H           5.24803464233917      1.33528083306076      0.79761066028750
  H           3.24008405986582      2.80411352929703      0.61657995790468
  H          -5.35933681805182     -2.17225365434594     -0.16559015340151
  H          -5.27046463302364     -1.85047358895548      1.59871114714942
  H          -6.83235082579992     -1.71960828339172      0.74034532546394
  H           4.95876170657506     -2.73425443562553     -1.03317443479399
  H           6.23794459410159     -2.93935704724563      0.19765639482743
  H           4.51969893016001     -3.05846800552450      0.67746974532794
  H           0.11525111005044      0.03091035853851     -1.60241006864902
  H          -0.22988297897323     -0.66079033115897      1.23301964179768
  C          -1.06554919473772     -2.35844554471971      0.12930303607132
  N           0.05517579505307     -3.06945286310255     -0.47623358103172
  C           0.52316554042636     -2.10064268187656     -1.47635812801580
  H          -1.91564342593412     -2.44864920646039     -0.55910263110231
  H          -1.34753037600010     -2.80480883553919      1.08850876744386
  H          -0.19190691894477     -2.12204167921478     -2.30987128639053
  H           1.49904554894133     -2.37539466128269     -1.88438919832426
  C           1.04879924850539     -3.49155977842761      0.51647783600219
  H           0.59443881230412     -4.25302539218831      1.15989352494015
  H           1.90210600697170     -3.95348115379465      0.00748927251605
  H           1.42603466694133     -2.68126783761197      1.16412946582136

47
crest_ensemble.xyz_part_008_opt
  C          -0.61058991040843     -0.95109801331058      0.28789810957971
  C           0.51643270795621     -0.75828167241695     -0.81719092174298
  C          -1.86642156148141     -0.09485887649078      0.16142357996740
  C           1.83731458959705     -0.18164666839432     -0.31783128564780
  C          -1.82272189175849      1.31186986714912     -0.03615172599713
  C          -3.01280116199784      2.05050532504138     -0.12010468633392
  C          -4.25694320358832      1.45619559560080     -0.00534675957628
  C          -4.30400093752611      0.07958570994017      0.22680230111301
  C          -3.12231004156912     -0.67147320606589      0.30877402178667
  C           3.00961995497433     -0.93434294026631     -0.25778958046203
  C           4.22202758938580     -0.36278253135039      0.14452778128020
  C           4.29691057202590      0.99656479001302      0.47103090194371
  C           3.15193530814331      1.75792102586437      0.39717352914987
  C           1.92135998230496      1.18643817819462      0.02579496843515
  O          -5.44561727225672     -0.63146365824674      0.39443912795573
  C          -6.69157196285958      0.07730058803598      0.33221211370506
  O           5.38675195041318     -1.05216585384917      0.23390927284462
  C           5.37127141304176     -2.45323115148767     -0.07100775549284
  C          -0.60121710652569      2.04711950880721     -0.06878870946449
  C           0.76474114396546      2.01784489273378     -0.01654735826823
  C           0.10851904497157      3.27135349602153     -0.01369636470836
  O           0.13309619219239      4.49576530531913      0.02414021455426
  H          -2.94177235781438      3.12398895412542     -0.27270200903220
  H          -5.15452234166826      2.05839124638534     -0.07753601464499
  H          -3.24485510013416     -1.72797419828332      0.51404717713288
  H           2.99737219871915     -1.97569530153426     -0.53950933219969
  H           5.24945874015815      1.42505292777971      0.76629133872584
  H           3.18331081789301      2.81711021427235      0.63739023896885
  H          -7.46503807409216     -0.67347887426812      0.49678720829671
  H          -6.74654449212431      0.84259822921182      1.11526323666154
  H          -6.83015030255648      0.54057480918491     -0.65177571047653
  H           4.68959148052575     -2.99299628724879      0.59749783006273
  H           5.08400442195819     -2.62633923002407     -1.11519692933256
  H           6.39288228741093     -2.79944247663279      0.08917869200037
  H           0.13986056976172     -0.06395286731619     -1.57837069663637
  H          -0.16273578833776     -0.72757259813996      1.26575534291855
  C          -0.93615631865518     -2.47838011494610      0.19959128440925
  N           0.20357163423035     -3.15332184766353     -0.41290367859702
  C           0.61600601549258     -2.18130544057220     -1.43384122191852
  H          -1.79100771924100     -2.61561382996026     -0.47395870895486
  H          -1.18699411251684     -2.91835220853315      1.17015790141990
  H          -0.11434301394372     -2.23900475549558     -2.25233135442088
  H           1.59258349171562     -2.42537559376931     -1.85922300473071
  C           1.22814514109207     -3.52083786262834      0.56964024215973
  H           0.81585443764318     -4.29220203318470      1.22945861853438
  H           2.09242671757223     -3.95369926273892      0.05365225806092
  H           1.58204773831113     -2.68788189186226      1.20163758827135

47
crest_ensemble.xyz_part_009_opt
  C          -0.60879857188220     -0.94896539446044      0.28121734788296
  C           0.52062412581974     -0.76033251905382     -0.82191772320891
  C          -1.86477948141541     -0.09388092683664      0.14953252312710
  C           1.83892544771020     -0.17780495246090     -0.32310399112968
  C          -1.82328207250526      1.31094683720201     -0.06160174234609
  C          -3.01469991257298      2.04697226368949     -0.15078161230316
  C          -4.25773721450667      1.45213232727281     -0.02763445147380
  C          -4.30257217448046      0.07779084179522      0.21826147053472
  C          -3.11966972458419     -0.67073289438215      0.30480391632033
  C           3.01162036493342     -0.92892018434142     -0.25105974330789
  C           4.22201266434763     -0.35243327401882      0.15019454491073
  C           4.29439817404006      1.01016584658080      0.46358564939691
  C           3.14913862739177      1.76987228607647      0.37787306714117
  C           1.92044226976764      1.19367779051780      0.00746116523123
  O          -5.44287846306418     -0.63294644508689      0.39553758645720
  C          -6.68987084869810      0.07367815312910      0.32905639984092
  O           5.38700428179138     -1.03981224832268      0.25051147179873
  C           5.37401027704851     -2.44359490071075     -0.04196541593742
  C          -0.60322134612508      2.04823758173958     -0.10211171291189
  C           0.76272131002698      2.02288078411498     -0.04676287743079
  C           0.10350255570971      3.27483064735126     -0.06004142948951
  O           0.12513536747302      4.49959799000490     -0.03653650908284
  H          -2.94554522495284      3.11900422475529     -0.31404517301752
  H          -5.15617994392464      2.05251399714317     -0.10405547737521
  H          -3.24008812091609     -1.72557556453333      0.51989087002662
  H           3.00113343510089     -1.97294735584628     -0.52283640724089
  H           5.24542392114403      1.44249772904088      0.75819883130366
  H           3.17884697139046      2.83137330781387      0.60790601963863
  H          -6.83160859634151      0.52620384166219     -0.65947646904558
  H          -7.46196567060022     -0.67624728527420      0.50367870042675
  H          -6.74368432501965      0.84718807078110      1.10405623806829
  H           6.39540575399451     -2.78727605973693      0.12492989465106
  H           4.69052307585210     -2.97812198929334      0.62889640996946
  H           5.09064680463629     -2.62614948618933     -1.08560115095885
  H           0.14418565136847     -0.07162715724348     -1.58824235425977
  H          -0.16292690423739     -0.72243233088926      1.25931548458438
  C          -0.93447983113026     -2.47649264511703      0.19738152475072
  N           0.20828466231191     -3.15398440314334     -0.40662397668287
  C           0.62499738142376     -2.18666362389832     -1.43048623425314
  H          -1.78607915400939     -2.61559860357685     -0.48005666605208
  H          -1.18997090603290     -2.91297902347881      1.16829266373173
  H          -0.10093394307617     -2.24971850661719     -2.25248337618840
  H           1.60417252255782     -2.43197048914180     -1.84918068069717
  C           1.22869627575868     -3.51518735080895      0.58275324684433
  H           0.81303135079548     -4.28186246606255      1.24589956352341
  H           2.09495154239079     -3.95197099120671      0.07339532959781
  H           1.57988539539031     -2.67810812623870      1.21077674603459

47
crest_ensemble.xyz_part_005_opt
  C          -0.45503646339985     -0.62625339838139      0.76590850512296
  C           0.56531888949322     -0.81350458087378     -0.43892911261936
  C          -1.76396779192812     -0.00335651309103      0.32200043697552
  C           1.91126712528467     -0.14452629895853     -0.21832322946164
  C          -1.78575565281995      1.37364321003174     -0.01517184387658
  C          -2.99471837782546      1.99593840082834     -0.35236902464587
  C          -4.18130365646054      1.28303534010195     -0.40529310609019
  C          -4.15188057086846     -0.08380476879688     -0.10627155165051
  C          -2.95155187394737     -0.71215350209525      0.25597357470872
  C           3.11224981204113     -0.85185473134616     -0.25023366528264
  C           4.34088863002362     -0.20086014887117     -0.08482318481924
  C           4.39275511057072      1.18466800078590      0.10799753560282
  C           3.21417113317105      1.89703355489697      0.12288471765323
  C           1.96977363121134      1.25831300699505     -0.03121513173481
  O          -5.23970130235591     -0.89404767663424     -0.12896716704710
  C          -6.50339344858466     -0.31184461186738     -0.47714523378150
  O           5.53904041638521     -0.83444592251853     -0.10838943375650
  C           5.55442860833292     -2.25506843547769     -0.30608301105541
  C          -0.57471876904335      2.13009403366818     -0.03789389519904
  C           0.79569761024291      2.07360452728430     -0.03120291908936
  C           0.16129623224119      3.33798934649148     -0.09793822840024
  O           0.21136542574728      4.56007795225635     -0.16465560409704
  H          -2.99051028007778      3.05628027193639     -0.58991093091953
  H          -5.10096095939270      1.78699134741835     -0.67692613176546
  H          -2.98643977738548     -1.77282422538620      0.47703246690027
  H           3.10598368183077     -1.91791717979403     -0.42523044753659
  H           5.35458204167653      1.67253171725711      0.23023253874969
  H           3.23129691783376      2.97493407043791      0.25860457674295
  H          -6.78482730018606      0.47097647413767      0.23709561216460
  H          -6.47904243381833      0.10155136628793     -1.49237246879549
  H          -7.22523436472049     -1.12788281229544     -0.43055913884331
  H           5.12316042619664     -2.52137822258224     -1.27839888680033
  H           6.60608491350316     -2.54223755184069     -0.28087400193157
  H           5.01222094634683     -2.76942746933427      0.49631042004775
  H           0.12133122167450     -0.34230752956575     -1.32458472965114
  H          -0.01063885506385      0.02652659935277      1.52520547165585
  C          -0.58927314735367     -2.05149701947422      1.29276837870363
  N          -0.58571255505450     -2.84728504681918      0.06526446136680
  C           0.59569919416047     -2.34442099441988     -0.64350970162901
  H          -1.49311838991520     -2.22394649307657      1.88680454150050
  H           0.28551683536346     -2.29060179173770      1.93293564679049
  H           0.57713266410480     -2.63090670774229     -1.70136246874420
  H           1.50126704085123     -2.78547367171218     -0.18888163968439
  C          -0.52111048472471     -4.28277519739877      0.30601992985471
  H          -1.41232798286397     -4.60841461846268      0.85367591290012
  H          -0.49107406770077     -4.81986707920402     -0.64842778481507
  H           0.37385321100380     -4.57041310541022      0.89275273428250

47
crest_ensemble.xyz_part_000_opt
  C          -0.57434119392561     -0.62968701127749      0.70752996515442
  C           0.41962919821759     -0.80367811160370     -0.51982041192498
  C          -1.84032545748329      0.10956391961226      0.32196189166013
  C           1.81055433467446     -0.25605713512408     -0.25505365374787
  C          -1.77060033397786      1.49815335975189      0.07500700408959
  C          -2.94208168949051      2.22372014273084     -0.20873717517037
  C          -4.16272151132649      1.59069030623165     -0.29295153350987
  C          -4.22769593453791      0.20527977126617     -0.08644426097826
  C          -3.07560724861977     -0.52533237492723      0.22253072962712
  C           2.95528795730660     -1.03425604645118     -0.31701824799580
  C           4.23074547826539     -0.48610977349369     -0.10807996559029
  C           4.38569950724436      0.87568178822448      0.16176030381755
  C           3.24910566789357      1.66597259674073      0.21179445768052
  C           1.96874922588800      1.13151676597387      0.01758231720563
  O          -5.46250050743212     -0.34479584256704     -0.20212838219297
  C          -5.59233646859090     -1.76027521805716     -0.01076374583505
  O           5.25414640980701     -1.36985735785702     -0.20279870260889
  C           6.58830943149245     -0.87331760290306     -0.02260650720255
  C          -0.51106664219170      2.17121752755738      0.08888562957007
  C           0.85289537074778      2.02347983529655      0.07680855490916
  C           0.30419872689235      3.32876587489832      0.10409579173494
  O           0.43720750338682      4.54627069946309      0.12109515134465
  H          -2.86908780166343      3.29477107757838     -0.37645217297563
  H          -5.07200549367094      2.13788588390216     -0.52088454453355
  H          -3.13761095696340     -1.59402711077143      0.37575011742659
  H           2.91583082614199     -2.09185387115085     -0.54850244561570
  H           5.36046136269257      1.32054048196179      0.32093950066999
  H           3.34249778452218      2.73019115715042      0.41058772954466
  H          -5.29676281003496     -2.04819527510633      1.00522584948040
  H          -6.64984441400008     -1.98004561122167     -0.16113479697276
  H          -4.99228486138701     -2.31261188993219     -0.74372276098846
  H           6.71680431618359     -0.45047872696530      0.98068981288496
  H           7.24150948068926     -1.73802064408933     -0.14324627329871
  H           6.83051122434289     -0.11832842959444     -0.77976240786227
  H           0.01219847087770     -0.23089629771018     -1.36173318499041
  H          -0.07892049767643     -0.06016947075857      1.50159230839959
  C          -0.79469398488426     -2.07519423042078      1.14137940149145
  N          -0.86402140769681     -2.78593872579384     -0.13549445974364
  C           0.33356711415662     -2.31205842162506     -0.84038981868762
  H          -1.69830466972367     -2.22861228099677      1.74157538025685
  H           0.07219652877022     -2.41108851514394      1.74781128262431
  H           0.26527953114865     -2.51124375740271     -1.91598187845858
  H           1.21690602821458     -2.84880962208361     -0.45257552624361
  C          -0.88642622181059     -4.23561623672719      0.01056683509477
  H          -1.78640768140770     -4.54080298180542      0.55598677867836
  H          -0.90799345960207     -4.71008622092563     -0.97670824134967
  H          -0.00109536195914     -4.61582778765309      0.55750436913179

47
crest_ensemble.xyz_part_006_opt
  C          -0.41095334434388     -0.86372058296728      0.61008557278809
  C           0.59941289107564     -0.99959562378019     -0.60164639893637
  C          -1.72199309229192     -0.16430160148479      0.27145357308848
  C           1.93960977596737     -0.34175779951490     -0.32313455612924
  C          -1.72109202238919      1.13710832517735     -0.30300923826199
  C          -2.93492690842676      1.79233416581185     -0.55987015390496
  C          -4.15747718648473      1.20955928920386     -0.27410116718853
  C          -4.15870074228575     -0.06116328700476      0.30724041774335
  C          -2.95275885747782     -0.72308191146607      0.57751239850150
  C           3.09101999846849     -1.04074067518412      0.00156233378333
  C           4.31149153376851     -0.38072149867225      0.21854885689763
  C           4.40529954061278      1.00807655499015      0.09414567157059
  C           3.25657350918950      1.71815099581145     -0.21706265301132
  C           2.02809296054022      1.07346406124246     -0.40100800396401
  O          -5.27660384160661     -0.74454127309936      0.65529859387414
  C          -6.54570756411552     -0.11821179649048      0.41956485552275
  O           5.35103735993199     -1.19217205489932      0.53314585009933
  C           6.63159766588097     -0.58577388527562      0.75845760303227
  C          -0.51737503018364      1.85413964690097     -0.58487865472655
  C           0.85275833228773      1.85565919959447     -0.61401091983019
  C           0.16110289795211      3.05504824490593     -0.90805182723345
  O           0.15390967710575      4.24326574074363     -1.20591871073397
  H          -2.90257870008290      2.78798516922899     -0.99401579006943
  H          -5.07540932873874      1.74256502215005     -0.49062289989962
  H          -3.03381502772902     -1.69986989544088      1.03762839690594
  H           3.10344288571351     -2.12003456775772      0.09467783889965
  H           5.34161515848879      1.53303549835633      0.23961286657289
  H           3.29773102816297      2.80075765047275     -0.30158100370527
  H          -6.63167060159940      0.81718409152259      0.98490836252469
  H          -6.69413783013455      0.07682839761687     -0.64901725066097
  H          -7.29365224026766     -0.82985113303163      0.77042238366494
  H           6.58955497470657      0.11744232851186      1.59854454652025
  H           7.30678811373415     -1.40726344273836      0.99975053051098
  H           6.98458622921679     -0.06961568493383     -0.14208391549579
  H           0.16618738946899     -0.48977019943940     -1.46877825404403
  H           0.06613498756403     -0.26377708179011      1.39677163630469
  C          -0.51986135829035     -2.33757134323003      1.06952571003345
  N          -0.41303255771025     -3.18489036744188     -0.12498806004002
  C           0.65528645667209     -2.53165503420282     -0.89461711073210
  H          -1.40762264250705     -2.58028479182876      1.65790955213832
  H           0.35319250073311     -2.54570484844763      1.70425126995881
  H           0.54575897130509     -2.73929828649959     -1.96351325620266
  H           1.61180519786453     -2.95654900461918     -0.57937794191076
  C          -1.65209478493703     -3.31094046755408     -0.90286944322500
  H          -2.00136644478113     -2.37034571135312     -1.36151045334938
  H          -1.48872123215304     -4.03805230489378     -1.70611875304011
  H          -2.45111110087475     -3.69641937069955     -0.26070823254036

47
crest_ensemble.xyz_part_007_opt
  C          -0.76447370776993     -0.89378690099312      0.23621652885754
  C           0.37050865149202     -0.76628859282982     -0.87015597290535
  C          -1.95657207355249      0.05216188927632      0.13055855459496
  C           1.72947911906225     -0.29242094368818     -0.36804808680238
  C          -1.81708007661663      1.44715912009378     -0.06066283134409
  C          -2.95858431788187      2.27071167674483     -0.13118697815321
  C          -4.22847376379708      1.75714712229687     -0.00368157936166
  C          -4.37456120773755      0.38477088444939      0.22918434371917
  C          -3.25227566723683     -0.44779024141288      0.29529596552638
  C           2.84654468423155     -1.11199449750454     -0.32529861519176
  C           4.10098614340910     -0.63483412665430      0.08316712339987
  C           4.27406424637856      0.70578669182543      0.43706103646387
  C           3.17218728315637      1.54257985966682      0.37583730133890
  C           1.91003845639274      1.06675509018811     -0.00170305540861
  O          -5.64866277136783     -0.05144040424139      0.38358584419309
  C          -5.86667987628653     -1.44786976367663      0.62806384365890
  O           5.09078833784638     -1.56204315803760      0.08537042376124
  C           6.40290704397948     -1.14036935896706      0.48310546121155
  C          -0.54792254572751      2.09723967641939     -0.08704015422971
  C           0.81286565348317      1.97578466402978     -0.03055676127808
  C           0.24222326252788      3.27029239522923     -0.01238062494452
  O           0.34996652409417      4.48960974569852      0.04170897547785
  H          -2.81580418127669      3.33730378259972     -0.28156536413363
  H          -5.10869210124790      2.38984992122657     -0.05855857144964
  H          -3.40213563226537     -1.49810099129786      0.49856732058332
  H           2.80284439223877     -2.15262804475585     -0.61755611255382
  H           5.23653929198502      1.09858657237935      0.74187530413381
  H           3.27671934041892      2.59297752248175      0.63370972897037
  H          -5.39077451167001     -1.76229034456063      1.56451487329336
  H          -6.94772200535591     -1.56519506784772      0.70972100611242
  H          -5.49168707651375     -2.05578103189308     -0.20392224068785
  H           6.39894572514349     -0.76689612546062      1.51392335633820
  H           7.03003310354480     -2.03000377054341      0.41722956528238
  H           6.78785755876503     -0.36666685549061     -0.19163121980650
  H           0.04169046561746     -0.03680315265061     -1.62044019984933
  H          -0.29865010151190     -0.71931520402450      1.21584986193753
  C          -1.19702090809358     -2.39346485166930      0.12571889307343
  N          -0.10716683607529     -3.13813974662685     -0.49510608119854
  C           0.37149171635896     -2.18472253466974     -1.50503816561751
  H          -2.05859922346697     -2.46080556730295     -0.55059733419455
  H          -1.47869888258960     -2.82918820343447      1.08993739766290
  H          -0.36113019625605     -2.18144088419089     -2.32339798001406
  H           1.32985512765782     -2.48962640577546     -1.93185181930777
  C           0.89123566148283     -3.58171158061539      0.48361047203257
  H           1.72209702153088     -4.07160215094449     -0.03508102993608
  H           1.30290973012341     -2.77717678890030      1.11704862690623
  H           0.42556078557620     -4.32393834084560      1.14124868053879

