219
1@CB7, energy: -382.215139092371
H           -0.33428018406877        3.13709217516600        0.64392062225257
C            0.11200960734336        2.15238570939226        0.47027387901226
C            1.29015522432782        0.71367795179241       -1.19186315858276
C            1.85015905753209        0.54303745541790        1.22234518704944
C            2.41978429694799        0.48088093824840       -0.19210732058930
C            1.24329131874767        1.92210194821418        1.46947859080877
C            0.66060980025569        2.08613400020931       -0.95458219308117
H            3.19386057650946        1.23787120300588       -0.31656745872636
H            2.01178984576239        2.68842995820619        1.35399197918491
H            1.40844598495327        2.86545535729607       -1.10817239601582
H            1.69218767039507        0.66910759311681       -2.20966195332105
H            2.65404457330072        0.36442084526579        1.94500742660652
H            2.88494662117466       -0.49228075370593       -0.37070068371029
H            0.85159924867917        1.97985630349146        2.48826044009507
H           -0.14986594468442        2.25310218482015       -1.67097793297567
C            0.22114214098774       -0.36846253077225       -1.02063611790627
H           -0.56496743082766       -0.22119183005437       -1.76201371708819
H            0.65299740427959       -1.35985569605697       -1.18290504327552
C           -0.96727101103026        1.08273326456932        0.65879941674232
H           -1.79671962238643        1.27687763873020       -0.02198921399768
H           -1.36566216155721        1.12145465281962        1.67516992090904
C            0.77393490118371       -0.53438104580560        1.39971109764786
H            0.38627576010507       -0.48813872061092        2.41911290486287
H            1.22161133613299       -1.51739622895092        1.23168853106188
C           -0.36037523608674       -0.30142845163741        0.39962377959129
N           -1.42899239694519       -1.32292850578910        0.52636463775429
C           -3.44623975632340       -3.25822513400226        0.61868532799762
C           -2.47253322394812       -1.26877960760230       -0.31660719349078
C           -1.39494267584388       -2.29814991810017        1.44211180866216
C           -2.37133090208352       -3.26237415431609        1.51106530252211
C           -3.47724774439532       -2.19999271578393       -0.29622687382341
H           -2.52399022388625       -0.46930762705201       -1.03665404454090
H           -0.58752347537150       -2.33542723024582        2.15185853763249
H           -2.28746509020195       -4.01375485632154        2.27853299607673
H           -4.26618715405982       -2.11328723536161       -1.02417874325401
C           -4.47264736672143       -4.29120733954977        0.63914552530575
C           -6.43243626300546       -6.29043002780151        0.65900702230208
C           -4.14379201020756       -5.60957344149683        0.97153391199603
C           -5.80092536980010       -3.99098541728240        0.32018506650467
C           -6.76797068102880       -4.96966910137635        0.33802881329958
C           -5.10294854152069       -6.59597268140317        0.97382421196607
H           -3.11696142035840       -5.85995008892889        1.19175061243516
H           -6.07730849043649       -2.97293190848301        0.09097716314838
H           -7.79421132195745       -4.72768860885320        0.10456681130974
H           -4.84069347693851       -7.61507051956688        1.21685883490031
C           -7.41360880274902       -7.29497429761809        0.65958482455014
C           -8.26603898549866       -8.15489652349101        0.64795497319387
N           -1.70909015140606        4.61624362262741        2.57251356446450
C           -0.70095570486865        5.57219650913792        2.94604031568542
C            0.04096743668821        4.87654700107647        4.12130071669809
N           -0.62741642626297        3.60633721461398        4.22775098058470
C           -1.66801424674757        3.47191753833323        3.33572305925126
H           -1.17179953829639        6.53625470714013        3.20452145141791
H           -0.01279989906151        5.41456887769090        5.08337188062936
N            0.33337217282773        5.76640445325947        1.96914163963739
N            1.39918950109703        4.80329361240750        3.66509954058953
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O           -2.43158439473466        2.54908565278106        3.27643928700795
O            2.61530968054889        5.50853182754584        1.84476578849904
N           -2.76831101447403        4.13331042784680       -1.79354186097486
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C           -1.87620062159298        5.84814932363931       -0.46274497246121
N           -2.51108509771885        4.80744031635938        0.30445897564478
C           -3.04881472594025        3.81649770915678       -0.48245515373912
H           -2.60571704921029        6.06397239605932       -2.58111447648441
H           -2.34494500945201        6.82152779280546       -0.23821349856403
N           -0.69603576426044        5.22376944163279       -2.39634024273395
N           -0.45282559689331        5.92963790214886       -0.30137911029716
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O           -3.69479847062461        2.87718409315452       -0.10976858368100
O            1.41928690403827        5.67390132415404       -1.61304919129569
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H           -3.20339658056407        5.90500135404984        1.92726312344087
H           -3.57246030546549        4.13081387924939        1.90484882527044
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N           -1.71416842468113        0.69535774171711       -4.51120924741750
C           -1.09482749664119        1.71883444260156       -5.31464368953825
C           -1.60385260180225        3.03831076384017       -4.67021574010791
N           -2.46156579581919        2.57997339889877       -3.60833194051621
C           -2.50876578155226        1.21344528503656       -3.51660677024093
H           -1.37042365212778        1.58545426785029       -6.37432940310354
H           -2.16749334210064        3.69811260578054       -5.35099202801097
N            0.32848058397470        1.80382254725630       -5.16997902111420
N           -0.39967774182816        3.68094417350046       -4.22689434840650
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O           -3.16497198071540        0.57425731110323       -2.73653304049890
O            1.86825478817979        3.33017638026875       -4.40114327708491
N            0.58018589286292       -3.04744457143340       -3.53510866116678
C            1.43004037993974       -2.61719490592137       -4.61715987523553
C            0.61168621943805       -1.47480354539320       -5.27974685055966
N           -0.60131000438712       -1.44231127633453       -4.50517178163956
C           -0.62155878346057       -2.38033697927918       -3.50140728360896
H            1.65271596425582       -3.46992760345181       -5.28137051065851
H            0.37226463100797       -1.63750096788181       -6.34469347482662
N            2.64221611789461       -1.96941302969741       -4.20978697894373
N            1.45589467576643       -0.32418004852921       -5.12527247524060
C            2.67566656015626       -0.63089892354501       -4.55197929101202
O           -1.54168448815437       -2.61343224655619       -2.76335265853410
O            3.60706863177202        0.10673655454821       -4.43254607504941
C           -3.37109875693959        3.41949600232584       -2.87860853228831
H           -3.83779797699047        4.13126428198071       -3.57426626017102
H           -4.12145300961990        2.75465092143636       -2.43207209618789
C           -0.32520115605718        5.04163159695643       -3.77105196320862
H            0.73095678842836        5.33164628811495       -3.84615641930380
H           -0.95753064527552        5.67627866453944       -4.40968297710520
N            2.55743887331971       -4.23324917990974        0.37175667223706
C            3.74465352550810       -4.29074123983317       -0.44080846385787
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C            1.40948254092277       -4.10210476512654       -0.37312440078162
H            4.30786467774228       -5.21319439671214       -0.21888314705632
H            3.40196205808597       -5.07940585723099       -2.52058279448339
N            4.59671265068372       -3.14129784153832       -0.33185873019925
N            3.84659546739202       -3.03714970177708       -2.42116071744565
C            4.70164120728238       -2.43703980623149       -1.51668100041432
O            0.28510473452897       -4.07797432720134        0.05413793374324
O            5.44095399310507       -1.52599117779246       -1.73679753280231
N            2.64458213791591       -2.11951709192638        4.34139146564589
C            4.06756396121258       -2.12646287764066        4.12079073152872
C            4.24295520730393       -3.13072619976390        2.94743196680910
N            2.89116871398405       -3.53266734513127        2.65230825116896
C            1.96922988932263       -2.95384366884848        3.49091795659144
H            4.58952562225792       -2.40902118020045        5.05088777294502
H            4.85521360680714       -4.01695400320760        3.18680829394184
N            4.60227997240295       -0.90160264184331        3.59734151680957
N            4.87100701343326       -2.34672941322938        1.92424377650059
C            5.12693092548287       -1.04818089024593        2.32639712134616
O            0.78946041591359       -3.18865201196610        3.50791799548467
O            5.73848340400536       -0.22656345758529        1.71318263854726
C            2.52683675706620       -4.59488812036233        1.76162433080713
H            3.19251127560864       -5.45513986101975        1.92267409054308
H            1.48724275103076       -4.85264004708278        2.00035795484328
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H            6.01601138237271       -3.83231062502305        1.02634665108438
H            6.21157629762569       -2.14269928731261        0.39830080642975
C            3.83544368182025       -2.65767650665589       -3.80470443926754
H            4.66244668411192       -1.94717806722422       -3.93342071212286
H            3.97630050034523       -3.54981449665330       -4.43249394248271
C            1.98749215953315       -1.47470444078500        5.44294267383743
H            2.54965185675151       -1.66982406875591        6.36699757169546
H            0.98173281869947       -1.91047709997116        5.49451040926328
C            4.92701209542994        0.24619507607642        4.40108999781688
H            5.66292687987417        0.82742126071093        3.82997384644249
H            5.34525962511808       -0.08840158614888        5.36212260817292
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H           -1.93710373029866       -0.78241367834380       -5.95123148616911
H           -2.60406790465322       -1.13130434974960       -4.30512608502531
C            1.26218186924970        0.92422064577390       -5.81126524657868
H            2.23232335778217        1.43803128144054       -5.79374867901020
H            0.93452320527114        0.73015744557211       -6.84334707282999
C            0.80507928216329       -4.22369509554255       -2.74688284036739
H            1.12369685478394       -5.04869294847142       -3.40127878628265
H           -0.15078636308784       -4.45532775200710       -2.25974759902393
N            3.82004187632491        1.12721202095199        4.63660450736322
C            2.81163115716861        0.91786614659178        5.63739797581928
C            2.01916548182189        2.25422684020911        5.63376057683413
N            2.72209464449669        3.05863759026009        4.67699540270991
C            3.79158225634273        2.40201083273944        4.10252880885448
H            3.27380894761899        0.65719160623636        6.60454681490116
H            1.97336481583715        2.76711262568081        6.60924070209178
N            1.81962387711157       -0.06021650181282        5.28349956597562
N            0.69713063120644        1.85422955234990        5.22335603066226
C            0.58981961344276        0.49906777087805        5.01588809108057
O            4.58621705821908        2.86731444100595        3.34192009459563
O           -0.40294944096101       -0.09894830344781        4.70322365010259
C           -0.46456936862183        2.69316309032644        5.32123622281253
H           -1.33520841004962        2.02523908552025        5.29708275030263
H           -0.42446521221677        3.25565389878647        6.26578554851202
C            2.52220655644106        4.46833150637571        4.49362406164951
H            3.41219179873979        4.83860948654297        3.96841596797663
H            2.41070462495741        4.95158614486180        5.47538361130896
C          -11.55850915978983       -9.90784062154857        0.28525954272531
C          -10.57687024836682       -8.88079844269672        0.25493910355067
C          -12.84112134513408       -9.63477220998989       -0.23159831205133
C          -10.94770369587848       -7.59845194008127       -0.19522849515792
C          -13.16273003505168       -8.38475394506896       -0.68281216005810
C          -12.21705234899518       -7.35109433253186       -0.64023478612830
C          -11.17232958428848      -11.18353368780141        0.77075665873167
C           -9.82945971356104      -11.45919390922637        1.01242393348194
C           -9.23441764575843       -9.17065145485017        0.64472427645670
C           -8.86428125338756      -10.46655652440488        0.97777683135072
C          -11.94425623362991      -12.40059438838365        0.94022317589158
C          -10.95409390579781      -13.53127641249576        0.74754418880979
C           -9.64530772910119      -12.91927533584066        1.29051708782631
C          -13.23138858497790      -12.53381925733471        1.35179726188157
C          -14.05829385674806      -11.50622883503095        1.99561776455206
C          -14.08302087181901      -13.72459510056202        1.26564766281143
C          -15.35394531016675      -12.02242538547638        2.20615425326461
C          -15.37728067266974      -13.39156729398810        1.72813069844610
C          -13.86239966338178      -14.99498640429272        0.75492387103974
C          -14.90457250948348      -15.91098744171404        0.73612575602564
C          -16.41324177278245      -14.30538496927794        1.69598076448278
C          -16.16655381000736      -15.57595725085725        1.20007115024583
C          -13.72913305102449      -10.26717856620784        2.52332853766770
C          -14.71178709862295       -9.52287915910479        3.15777091134096
C          -16.33050796459955      -11.27367204323086        2.83648482426398
C          -16.00472306541476      -10.00608586040213        3.29238149817196
H          -13.56257450473886      -10.43455853714329       -0.28265091670168
H          -10.20069510876168       -6.81774041229056       -0.19563312702475
H          -14.14790142393322       -8.18924690479761       -1.07900385618711
H          -12.49050709149512       -6.36412520422333       -0.98317363518697
H           -7.83262308240040      -10.69016403656619        1.20856986032339
H           -8.75749610206039      -13.32674551825254        0.80577888050749
H           -9.55791423895559      -13.09689557470006        2.36588839897043
H          -12.90315183894447      -15.29804954135764        0.37077365363732
H          -14.72625144939120      -16.90348751193807        0.34835392303026
H          -17.39727756354047      -14.03376725696414        2.04800971198150
H          -16.96087643496188      -16.30705615086983        1.17026215919336
H          -12.72380113291460       -9.88132664479436        2.46864808754871
H          -14.46121106934499       -8.55172216240796        3.55929160255813
H          -17.32211479578761      -11.67412400342459        2.98607257020597
H          -16.75414436521851       -9.40159691173172        3.78194339294903
C          -10.79411121260818      -13.87495847508442       -0.73581939901177
H          -10.09475387033451      -14.69906200738049       -0.86211756123267
H          -11.74777462275213      -14.15700807472014       -1.17539523426320
H          -10.41555799412525      -13.00995426175738       -1.27748657110222
H          -11.23939244964913      -14.41897273628152        1.31310396644088
197
2@CB7, energy: -355.265637690771
H           -0.19006511639342        3.26107298650153        0.57830970157768
C            0.20533258509787        2.24875987745598        0.44529915631424
C            1.26610889571219        0.67122986037973       -1.16922121607471
C            1.88996564444719        0.60053713699811        1.23420059514111
C            2.41345593458764        0.43799290954453       -0.19003105226137
C            1.35420953966385        2.01758669406656        1.42400206243417
C            0.70741389427296        2.08238422898396       -0.98848208170209
H            3.21680813248194        1.15050509697285       -0.37599862942556
H            2.15309804894994        2.73966139784461        1.24669243698593
H            1.48537603293486        2.81616851049750       -1.20397125403929
H            1.63485983415356        0.55458142575388       -2.19381862603033
H            2.70612842004045        0.42200322403280        1.94288417057124
H            2.82877598470909       -0.56368030897522       -0.32919999213111
H            0.99624171610989        2.14669220053882        2.44861708814524
H           -0.11561043989167        2.25002357730213       -1.69020535160444
C            0.15424855912660       -0.34883637416329       -0.91101956591699
H           -0.64599048159752       -0.20341363201969       -1.63745366667542
H            0.53539948285104       -1.36664931475518       -1.03167321568823
C           -0.91600046990246        1.24283911548696        0.72010239176953
H           -1.75530724671148        1.44021204405919        0.05241102815696
H           -1.28196485760258        1.35371258416492        1.74333007472041
C            0.77122436511112       -0.41400668110435        1.49864501478183
H            0.41712709936817       -0.29580066857431        2.52440766587091
H            1.16813588803344       -1.42462496915762        1.37132401534822
C           -0.38061801683826       -0.17987742929463        0.51911001094308
N           -1.49058626279253       -1.14244276036702        0.72941061293732
C           -3.57860188934965       -2.98389431021179        0.97122781465319
C           -2.55337930003761       -1.08591406702125       -0.08805982061748
C           -1.47243914018289       -2.06726888264781        1.69552084171013
C           -2.48507147574173       -2.98577101728111        1.83897608177528
C           -3.59430203365405       -1.97307785469814        0.00523853252972
H           -2.59237946452388       -0.32200995279223       -0.84676031395834
H           -0.64897983058477       -2.10184675252532        2.38689936305105
H           -2.41170619812738       -3.69969504525244        2.64246119795799
H           -4.39891598164961       -1.89147599391122       -0.70602146337590
C           -4.63950134110628       -3.98049835776944        1.06358372086519
C           -6.65512202737357       -5.91326051006956        1.21093809141021
C           -4.33803958113606       -5.29701662609824        1.42432067593847
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201
3@CB7, energy: -360.591708662434
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218
4@CB7, energy: -404.341057947307
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C            3.09601124914250        1.24629124471711        5.50844329456195
C            2.31399926769032        2.58797515476881        5.46269704909944
N            2.97580891299032        3.32719759449457        4.42730306427218
C            4.01021743199840        2.62599891194038        3.84118398517326
H            3.60329355191977        1.03918933349763        6.46578145002309
H            2.31821637751598        3.15804038653980        6.40691036107471
N            2.08081761699672        0.25891820699685        5.26250734605815
N            0.97108462614693        2.17767486668381        5.13889823319827
C            0.84458386527977        0.81383772745567        5.01699230178241
O            4.76931530884653        3.03656201769363        3.01557972904746
O           -0.16554467649700        0.20858473474373        4.78313996882422
C           -0.17858542391878        3.03192288358224        5.24531206183090
H           -1.05420900401446        2.37248137217828        5.30103021471637
H           -0.08847743018424        3.64599558067126        6.15361916585547
C            2.77853866242226        4.72584213590812        4.17097829669643
H            3.64375006274437        5.05454910982218        3.58077518604137
H            2.72106489070703        5.26718513142679        5.12671859531299
F           -9.62469136899730      -12.31979296301264        5.45850121386599
F           -8.02819179169513      -12.52626498280130        4.02243498344848
F           -9.38633113986681      -14.94892949117004        5.41006068484217
F           -8.66247291935145      -14.92885003715515        3.36679690985833
F          -11.88611423137197      -14.56165260791033        4.64552456361495
F          -11.12904377573427      -15.66470506297484        2.94854856090477
C          -10.24025834481465      -10.90070482244018        2.82070739092211
C           -9.03762458941295      -10.18043508726718        2.61149669109334
H           -8.05860578800973      -10.62114664636644        2.64100626583665
C           -9.24226790115420       -8.85686132555628        2.33897809894078
S          -10.94572875231904       -8.46876903680436        2.36132293325193
C          -11.36293917153208      -10.10178379968373        2.72504669668411
C          -10.27550134842612      -12.30755978288509        3.17380373417351
C           -9.33042551251591      -12.82844367673197        4.23334151895642
C           -9.55165513379764      -14.36355637665872        4.21596849371636
C          -10.97923627220710      -14.51169563386993        3.63107010068733
C          -11.15193958692841      -13.26596402681809        2.79181451863578
C          -12.15146830035799      -13.27181286485219        1.75129697916651
C          -13.37598686227996      -13.98251589399193        1.89129030235166
H          -13.64165384073246      -14.49815905039189        2.79511200071441
C          -14.18641440954285      -13.90889779672938        0.79896050934361
S          -13.41431490239958      -12.97229779342039       -0.45740262462687
C          -12.02374694910786      -12.67406916337270        0.51499178321559
C          -12.78381591195475      -10.45987559514816        2.95228275952548
H          -12.86075284410430      -11.27669759146155        3.66712275197331
H          -13.25715691423972      -10.78200720687542        2.02313527658658
H          -13.33404883603006       -9.60083205883399        3.33009034220203
C          -10.87352307106821      -11.92772449032337       -0.05255372085836
H           -9.94329398133086      -12.25724965404725        0.40564538067217
H          -10.97812406977460      -10.85589527654623        0.12391794756189
H          -10.81911646416826      -12.08574106969945       -1.12753417182685
C          -15.50076127106841      -14.48049605427246        0.59306481090984
C          -16.04991849855710      -15.37744036652485        1.51359760396815
H          -15.48926069879271      -15.66232630534535        2.38963015730338
C          -17.30221449910507      -15.91423356674438        1.30500061646828
H          -17.71014276081852      -16.60776465339447        2.02601196970286
C          -18.05176428940086      -15.58266467153871        0.17972263145272
C          -17.50411659997820      -14.69388561710406       -0.73671980647570
H          -18.06527057953507      -14.42247169465527       -1.61912468021744
C          -16.25090391862981      -14.15166405212162       -0.53598909493698
H          -15.84244001055839      -13.46060131362239       -1.26031881665283
C          -19.40676902289486      -16.18203047878174       -0.02800166880710
H          -19.88350587440022      -15.77421950728168       -0.91534449803684
H          -20.04428891430781      -15.98779087701133        0.83321985924117
H          -19.32665777849970      -17.26251763572779       -0.14238844277443
