An Electron-Transfer Induced Conformational Transformation: From Non-Cofacial “Sofa” to Cofacial “Boat” in Cyclotetraveratrylene (CTTV) and Formation of Charge Transfer Complexes Denan Wang, Maxim V. Ivanov, Saber Mirzaei, Sergey V. Lindeman and Rajendra Rathore Supporting Information Equilibirum geometries of CTTV conformations optimized at neutral and cation radical states. 1-open-CR.log: 1 1 GINC-HPC-CN36 FOpt UBLYP 6-31G(d) C36H40O8(1+,2) 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,-5.2285418661,-0.0419883096,0.7005515927 C,-5.192212847,0.4111493624,-0.6753671268 C,-3.9571363597,0.5564565389,-1.3130305464 C,-2.7776367706,0.2815350712,-0.6547434989 C,-2.81383935,-0.1719604033,0.7213795103 C,-4.0272826797,-0.3203452923,1.3583114554 C,2.796757491,-0.4967555497,0.7337847351 C,2.8333657604,-0.0144911297,-0.5752337344 C,4.0724794628,0.157849883,-1.2003702177 C,5.2655735157,-0.1403388726,-0.5598154998 C,5.2282576048,-0.6337654238,0.7567401024 C,4.0000714478,-0.80117128,1.3781299613 C,-0.7993419636,-1.7026434297,0.9436141562 C,0.5912220313,-1.7828903749,0.9418560332 C,1.1935606322,-2.9555427765,0.4631498679 C,0.4566656837,-4.0241364252,-0.0119245408 C,-0.9507500837,-3.9421761807,-0.0046936655 C,-1.5500258369,-2.7931848695,0.4750115388 C,-0.5186473447,3.8263926905,0.1060102184 C,0.88863886,3.749530815,0.1386708839 C,1.5090716009,2.6047022884,-0.3247832984 C,0.7872450106,1.5069686927,-0.8156561681 C,-0.6033724563,1.5829370139,-0.8407987679 C,-1.235227501,2.7512428651,-0.38413111 C,-1.4748162061,0.4610188695,-1.3859565489 C,1.5716524841,0.3156614369,-1.3434062249 C,-1.5503693473,-0.4901349515,1.4743701333 C,1.4949674686,-0.6859688811,1.4826824257 O,1.5291878571,4.8324070792,0.6360968118 C,2.9418745808,4.7980437112,0.7093627582 O,6.4292628463,-0.9101836908,1.3219261268 C,6.4469999514,-1.4130455241,2.6426163184 O,-6.3607926428,0.6540704315,-1.2076302423 C,-6.4599791481,1.1212097212,-2.5621282632 O,0.9804666328,-5.1731292736,-0.4976059835 C,2.3892536581,-5.2972850776,-0.544719012 O,-1.6117847161,-5.0228045446,-0.4836366778 C,-3.0243491794,-4.9856685231,-0.5080180244 O,6.498393546,0.0047552593,-1.1052519922 C,6.5917688635,0.5048503868,-2.4238311881 O,-6.425320792,-0.1533280898,1.2134889699 C,-6.598580225,-0.5954778652,2.5689463224 O,-1.0621050569,4.9759818514,0.5721105743 C,-2.4703918785,5.0931022515,0.5792196119 H,-3.9246372162,0.8934004117,-2.3355383618 H,-4.0482457177,-0.6610475522,2.3798058057 H,4.0906676658,0.5334723553,-2.2112918956 H,3.9622901549,-1.1750734185,2.3891635355 H,2.2697332923,-3.008449407,0.4606211258 H,-2.6256619507,-2.7286806107,0.4899538966 H,2.5841168154,2.5362866269,-0.303146456 H,-2.3111264216,2.8085641445,-0.4168171782 H,-0.9417932143,-0.48472563,-1.3423607043 H,-1.6910454222,0.6412793709,-2.4393329408 H,1.8381334391,0.5123811984,-2.3840509775 H,0.9415651082,-0.5698139849,-1.3654146286 H,-0.9164130281,0.3915380623,1.4388679369 H,-1.8022767205,-0.6428638669,2.5243073126 H,1.7228182736,-0.9108627246,2.5267528778 H,0.9660463965,0.2635148512,1.4968971361 H,3.2411012504,5.746871696,1.1426858569 H,3.3893381365,4.6950742105,-0.2804559941 H,3.286948756,3.9826484755,1.3470972067 H,5.9158951657,-2.363903946,2.7147823607 H,6.0096364023,-0.7027332448,3.3465290065 H,7.4925853197,-1.5660741607,2.8903378703 H,-6.0552062661,0.3768873597,-3.2432275713 H,-5.9353597417,2.0675244706,-2.6679964156 H,-7.5193887724,1.2555234115,-2.7376319423 H,2.8272351545,-5.2408887395,0.4530558043 H,2.8349872638,-4.5280145079,-1.1773454021 H,2.5883667684,-6.2753043077,-0.9706252568 H,-3.3415223851,-5.9322332471,-0.9334645313 H,-3.390727362,-4.1680015141,-1.1317998157 H,-3.4380630692,-4.8851082634,0.4970632009 H,6.0911532719,-0.152510267,-3.1369369935 H,7.65161231,0.5436731495,-2.654604737 H,6.1684716269,1.5079951704,-2.5012109489 H,-6.1958789471,-1.598385322,2.6872175787 H,-7.6686848978,-0.5978785577,2.7304385018 H,-6.1145114983,0.0983945282,3.2515547679 H,-2.9298029661,4.3252971206,1.2046515029 H,-2.6877696762,6.0722148364,0.9935306561 H,-2.8810300372,5.0287723418,-0.4300189661 Version=EM64L-G09RevD.01 HF=-1996.3966569 S2=0.77034 S2-1=0. S2A=0.750243 RMSD=9.372e-09 RMSF=1.579e-06 Dipole=-7.5527686,0.417457,-0.0558256 Quadrupole=58.0009588,-43.5846649,-14.4162939,-4.1278412,-0.8109691,-10.7650711 PG=C01 [X(C36H40O8)] @ 1-open-N.log: 1 1 GINC-HPC-CN24 FOpt RBLYP 6-31G(d) C36H40O8 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,-5.2714910293,-0.0559458336,0.672636291 C,-5.2342714054,0.4373187972,-0.642929791 C,-4.005750827,0.6039391341,-1.2643390461 C,-2.8018565103,0.2992495106,-0.6212173998 C,-2.8383645308,-0.1832807219,0.6882951215 C,-4.0780037111,-0.3547052775,1.3126478791 C,2.7841846662,-0.4961568487,0.7354449197 C,2.8206933441,-0.0136265859,-0.5740674855 C,4.0603327483,0.1577985358,-1.1984195315 C,5.2538203521,-0.1409578819,-0.5584065464 C,5.2166002277,-0.634220067,0.757160378 C,3.9880791176,-0.8008424254,1.3785682978 C,-0.8035746486,-1.7204496534,0.9447229966 C,0.5882427864,-1.7989435592,0.9577948576 C,1.2038291777,-2.9735473026,0.4983350958 C,0.4773909812,-4.0512114387,0.0295407777 C,-0.9289271334,-3.9716139791,0.015677852 C,-1.5383856784,-2.8187494631,0.4720413146 C,-0.4950653795,3.8543045775,0.0846822873 C,0.9112529099,3.7747086281,0.0985431612 C,1.5207124636,2.6218438107,-0.3578183228 C,0.7859026518,1.5235418754,-0.8304974843 C,-0.6059148262,1.6020349747,-0.8435687705 C,-1.2215025047,2.7766381219,-0.3841088161 C,-1.4996196233,0.4886087717,-1.3699779502 C,1.5584663835,0.316420368,-1.3422065133 C,-1.5761374402,-0.5133282797,1.4564330196 C,1.4819483955,-0.6855184228,1.4842059359 O,1.5655939905,4.8639515419,0.5772406742 C,2.9760462391,4.8151687171,0.64059116 O,6.4187640374,-0.9120536734,1.3235709432 C,6.4335245613,-1.4178955177,2.6424414311 O,-6.4364350418,0.7151577736,-1.2093376188 C,-6.4511949255,1.2210022814,-2.528207335 O,1.0139221718,-5.20831932,-0.4364589587 C,2.4219072762,-5.318520193,-0.4725735458 O,-1.5832699622,-5.0608540343,-0.4630228115 C,-2.9937216864,-5.0120648793,-0.5263760484 O,6.4877971457,0.003711249,-1.1059116528 C,6.5779347881,0.5045695898,-2.4237180569 O,-6.5054672113,-0.2006167097,1.2201420417 C,-6.5956008882,-0.7014591645,2.5379546023 O,-1.0315963405,5.0114120121,0.550683617 C,-2.4395811521,5.1216341369,0.5867552212 H,-3.9676012862,0.9778609842,-2.2754619367 H,-4.0959782352,-0.729950362,2.3238377947 H,4.0783076069,0.5330408161,-2.2096104074 H,3.9499298019,-1.174761912,2.3896920196 H,2.2805242312,-3.0194454834,0.5036439105 H,-2.6132752301,-2.7432363006,0.4565756697 H,2.5956019924,2.5463323844,-0.3423542907 H,-2.2981977073,2.8225325637,-0.3894148137 H,-0.960823687,-0.4546215395,-1.3624269925 H,-1.7281538606,0.689870163,-2.4191975612 H,1.8230083227,0.4881055328,-2.388239144 H,0.9186128716,-0.5614570288,-1.3412933004 H,-0.9362837149,0.3645490611,1.455519364 H,-1.8406785615,-0.6850134764,2.5024658706 H,1.7104835064,-0.8867817851,2.5334248877 H,0.9431523549,0.25771186,1.4766576317 H,3.2906889001,5.7660135274,1.0594278251 H,3.4173315845,4.6939611986,-0.3504964068 H,3.319031123,4.004175983,1.2857603607 H,5.9014345407,-2.3685428519,2.7120546757 H,5.9952791701,-0.7094795826,3.3478811184 H,7.4785411571,-1.5725585549,2.8923373797 H,-6.0129537308,0.5125863868,-3.233649433 H,-5.9191003164,2.1716473141,-2.5978178058 H,-7.4962111459,1.3756707535,-2.7781012881 H,2.8549221861,-5.2452033983,0.5268319596 H,2.8662445242,-4.5527520111,-1.1111554164 H,2.6356696319,-6.2997106307,-0.8849998744 H,-3.3083676172,-5.9629062108,-0.9452181632 H,-3.3367014112,-4.2010671588,-1.171541741 H,-3.4350086401,-4.8908603275,0.4647112056 H,6.075857089,-0.1519384036,-3.1367741792 H,7.6372906473,0.5441484994,-2.6574272846 H,6.1539873182,1.5076419147,-2.5001916341 H,-6.1716546949,-1.7045313867,2.6144378524 H,-7.6549559646,-0.7410337864,2.7716681743 H,-6.0935193243,-0.0449442347,3.2510015446 H,-2.8839483224,4.3558789778,1.2253321147 H,-2.6533410171,6.1028315842,0.9991660633 H,-2.8725680522,5.0483137457,-0.4126619399 Version=EM64L-G09RevD.01 HF=-1996.5913113 RMSD=4.520e-09 RMSF=1.076e-06 Dipole=0.0000008,0.0000234,-0.0000208 Quadrupole=5.6586455,-17.3021132,11.6434677,-1.2387169,-0.4549816,-8.5648663 PG=C01 [X(C36H40O8)] @ 4-CR.log: 1 1 GINC-HPC-CN35 FOpt UBLYP 6-31G(d) C36H40O8(1+,2) 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,2.6039061681,2.5059330334,0.0593173364 C,2.6061459996,3.2986506545,-1.1080799946 C,3.1267524661,2.7655440997,-2.271053482 C,3.6658246249,1.4721021954,-2.3313011669 C,3.6861598455,0.6893092045,-1.1707678728 C,3.1419598524,1.2344107432,0.0057404692 C,7.3232170847,-1.2260527119,-2.1914522746 C,7.6773846082,0.134983668,-1.8385217258 C,8.7209190131,0.3397142819,-0.9538103417 C,9.3920236957,-0.7242229424,-0.3512392403 C,8.9788426541,-2.0798466667,-0.6462588209 C,7.9569072129,-2.285372019,-1.5663561853 C,4.1123943627,-1.7938393762,-1.9763724931 C,5.0380982032,-2.2720233768,-2.9040433384 C,4.7074294134,-3.4041085839,-3.6657984697 C,3.4902676038,-4.0481479308,-3.538309374 C,2.5450426754,-3.5473612798,-2.6197017594 C,2.8764682967,-2.4437971769,-1.8563531878 C,6.3661552002,2.4014691852,-6.4100772395 C,7.6379030009,2.430386438,-5.8029471734 C,7.7478024147,2.058789604,-4.4769849756 C,6.6400591895,1.6385659289,-3.7260522198 C,5.3804928712,1.5845741114,-4.3261753389 C,5.2760143208,1.9810613017,-5.6688768005 C,4.1168900937,0.9986389411,-3.6987913926 C,6.8870719989,1.3569539971,-2.2571430125 C,4.3815929001,-0.6578012316,-1.0106805491 C,6.3354976319,-1.562560627,-3.2801434409 O,10.3813151298,-0.6195557799,0.5002609327 C,10.8924443129,0.671068853,0.8621925805 O,8.6612579533,2.8422527377,-6.5870462091 C,9.9574031106,2.8884940702,-6.0240480392 O,6.3216041461,2.7949379993,-7.7030505421 C,5.0706671629,2.7960763441,-8.3640935385 O,9.6458370867,-3.0136857224,-0.0129980862 C,9.3153535173,-4.3945083847,-0.2135247284 O,3.110966035,-5.1414746527,-4.2398779183 C,4.019993247,-5.6874650451,-5.1754654326 O,2.0742057525,4.535331998,-0.9856188196 C,2.0530879486,5.3713998593,-2.1269908659 O,1.3717934178,-4.2164175224,-2.5537974444 C,0.380067364,-3.7433325777,-1.6624958035 O,2.0645952257,3.078282252,1.1603240957 C,2.0298848107,2.3282911731,2.3587172344 H,3.1204748983,3.3510641092,-3.177094741 H,3.1563247618,0.6338921437,0.901011975 H,9.0002141114,1.3473464379,-0.6972030358 H,7.6622797083,-3.288960979,-1.8259610825 H,5.4230765695,-3.7684219386,-4.3851599252 H,2.1718878475,-2.061036062,-1.1348007774 H,8.7092903661,2.0997331945,-3.9890181821 H,4.3061485564,1.9430713436,-6.1379765786 H,4.1918739187,-0.0829057018,-3.6949615529 H,3.2997152636,1.2112644104,-4.3880119624 H,5.9340692924,1.3252869508,-1.7361964354 H,7.4000572295,2.2215951456,-1.8377956761 H,5.454992823,-0.4898528436,-0.9555687281 H,4.1261008742,-1.026670178,-0.0173877223 H,6.1119997335,-0.6700518973,-3.8480957212 H,6.8706751652,-2.2104600023,-3.9747144282 H,11.7090333834,0.4714584056,1.5440258389 H,10.1200454275,1.2528006462,1.3595247894 H,11.256095451,1.1904152318,-0.0212746179 H,10.6156764694,3.2294835124,-6.8164749088 H,10.2793337744,1.9021036845,-5.6853722982 H,10.0040116186,3.5895068451,-5.1888969531 H,5.266105745,3.1516113168,-9.3705148952 H,4.3627873725,3.4665783041,-7.8743404524 H,4.6446304926,1.7926685002,-8.4112933289 H,9.9861326934,-4.9442361563,0.4342191243 H,9.4823994609,-4.6723468536,-1.2514195658 H,8.2817552385,-4.5773171675,0.0705004583 H,3.5208251845,-6.5476132577,-5.6096564966 H,4.9429775783,-6.0110964966,-4.6911420445 H,4.2579488023,-4.9716084804,-5.9639907123 H,1.4551513977,4.9345793829,-2.9283845243 H,3.0616622689,5.5670352295,-2.4945881406 H,1.5990556372,6.3031289617,-1.8057321999 H,-0.470810212,-4.4056376037,-1.784359164 H,0.0824209887,-2.7220381862,-1.9052547929 H,0.7238069101,-3.782999608,-0.6275937671 H,1.4444243766,1.4151266819,2.2399045355 H,1.5552310475,2.96678302,3.0966800335 H,3.03529815,2.0709308871,2.6962553057 Version=EM64L-G09RevD.01 HF=-1996.3731358 S2=0.770246 S2-1=0. S2A=0.750234 RMSD=4.003e-09 RMSF=9.102e-07 Dipole=4.7768132,-1.7400637,2.5359957 Quadrupole=153.6080486,-76.775578,-76.8324706,-28.603099,-25.3724387,1.3869703 PG=C01 [X(C36H40O8)] @ 4-N.log: 1 1 GINC-HPC-CN18 FOpt RBLYP 6-31G(d) C36H40O8 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,2.4692198554,2.5266709661,-0.0227527726 C,2.4896101856,3.3059636049,-1.1947854635 C,3.0694530645,2.7773158915,-2.3323679179 C,3.6502201959,1.5012203902,-2.3579289039 C,3.6507571029,0.7309594036,-1.1921033974 C,3.0470111849,1.2701594379,-0.0435795999 C,7.3705079008,-1.2528304749,-2.2177687923 C,7.7115142257,0.0526786248,-1.8546754082 C,8.7706428831,0.2312894049,-0.9485925312 C,9.470315623,-0.8275966269,-0.398510001 C,9.1060859093,-2.1410565412,-0.7497944958 C,8.0764176715,-2.3245548521,-1.6529040666 C,4.1001657794,-1.7645513738,-1.9322081946 C,5.0192219268,-2.2720977203,-2.8543107443 C,4.6650711811,-3.4259073304,-3.5738810098 C,3.4474419558,-4.0623110847,-3.4135995365 C,2.5168088379,-3.5329840943,-2.4997952273 C,2.8637696438,-2.407461608,-1.7769791731 C,6.421932446,2.4865503456,-6.3670773622 C,7.6911834979,2.4870192102,-5.758811509 C,7.7962826093,2.0762187652,-4.4435742208 C,6.6894390127,1.6425241364,-3.699841884 C,5.4307008827,1.6161889782,-4.3061362368 C,5.3297753974,2.0514794779,-5.6383680679 C,4.1626072114,1.0172199245,-3.7005027543 C,6.9411679963,1.3138574114,-2.2410694839 C,4.3784761556,-0.5987096995,-1.0033353539 C,6.3302334675,-1.6037551431,-3.2637048049 O,10.5007263296,-0.7107243755,0.4773294094 C,10.9011206956,0.5865223082,0.8677377325 O,8.722612457,2.9128307678,-6.5307306962 C,10.0167188862,2.9219268346,-5.9635516534 O,6.379446788,2.919707537,-7.6526362625 C,5.129656355,2.9356889527,-8.3108741676 O,9.8222560026,-3.1356386553,-0.1677154813 C,9.4833254486,-4.4705312842,-0.4834721262 O,3.057214463,-5.1784725391,-4.0802589505 C,3.9557894389,-5.7501967106,-5.0083228057 O,1.9134827889,4.5314162586,-1.1074955467 C,1.9180694518,5.3511229719,-2.2583522131 O,1.3379084998,-4.1966121298,-2.395676283 C,0.370066788,-3.6948609176,-1.4968088913 O,1.8728432188,3.092484329,1.057332313 C,1.8278919208,2.3520299489,2.2595242325 H,3.0805692883,3.3540637774,-3.2443573348 H,3.0486267725,0.6793350154,0.858459725 H,9.0352119352,1.2375551662,-0.6653940908 H,7.7947520088,-3.3239167021,-1.9466349788 H,5.3717099315,-3.8188956264,-4.2873377813 H,2.1695348087,-1.9978984929,-1.0595860703 H,8.7585020778,2.0866568451,-3.9551847933 H,4.3599938731,2.0314374767,-6.1094349873 H,4.2643822785,-0.06090562,-3.666027639 H,3.3622595601,1.1925606572,-4.4201973607 H,5.9947952359,1.3237661049,-1.7135812651 H,7.4945507841,2.1559218695,-1.8238873091 H,5.44624967,-0.4163785335,-0.9838766065 H,4.1418763832,-0.9413960151,0.0045761834 H,6.1072493201,-0.716730996,-3.8444400054 H,6.8150926889,-2.2777945379,-3.970757015 H,11.7276866014,0.4499058358,1.558051014 H,10.0933706078,1.1191793016,1.3730821184 H,11.2387307573,1.1751963234,0.0126874677 H,10.6831542459,3.2786061859,-6.7426544697 H,10.3242831879,1.9212220816,-5.6547091875 H,10.0722142856,3.594544796,-5.1056167856 H,5.3217807059,3.3158645471,-9.3093550918 H,4.4197288113,3.5927242572,-7.8050249132 H,4.7025183051,1.9337181953,-8.3824263364 H,10.1598074975,-5.0955572346,0.0910602347 H,9.6177946784,-4.6761796018,-1.5470578479 H,8.4536079704,-4.6982027072,-0.2019767405 H,3.4525612493,-6.6220502613,-5.4145695269 H,4.8842801363,-6.0614697354,-4.5260087344 H,4.1879412059,-5.0573229185,-5.8192144764 H,1.367049257,4.889514958,-3.0798444843 H,2.9351333153,5.5709437459,-2.5879609578 H,1.4258116808,6.2748165959,-1.9705287081 H,-0.4865488759,-4.3566014674,-1.5785113319 H,0.0688200332,-2.6793416711,-1.7602626889 H,0.7365683511,-3.7045853179,-0.4686305903 H,1.2758771465,1.4186858913,2.1339270945 H,1.3118520832,2.980049952,2.9790350833 H,2.8303368094,2.1286251391,2.6292414914 Version=EM64L-G09RevD.01 HF=-1996.567006 RMSD=7.126e-09 RMSF=1.101e-06 Dipole=0.0003889,-0.0019827,0.0025348 Quadrupole=-1.1597587,-0.9016316,2.0613903,0.2083744,0.7969691,1.1402818 PG=C01 [X(C36H40O8)] @ 3-CR.log: 1 1 GINC-HPC-CN31 FOpt UBLYP 6-31G(d) C36H40O8(1+,2) 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,1.2087265269,0.9099296468,-0.7856679371 C,1.58651755,2.2503947302,-0.9957491851 C,2.8637857918,2.645090965,-0.6427236726 C,3.8122230195,1.7575907881,-0.1105479229 C,3.4295426245,0.4342368336,0.1066750404 C,2.1262691171,0.0374562652,-0.2346721338 C,7.3322240363,-1.6982803025,-1.0965411088 C,8.1399598337,-0.8389619265,-0.3494657207 C,9.4014980586,-1.2976397667,0.0606930222 C,9.8695697075,-2.5647134573,-0.236688142 C,9.0548142285,-3.4270031985,-0.9968389399 C,7.8165309158,-2.9782842289,-1.4092628198 C,4.2227657652,-1.9521304694,0.1511284709 C,4.8898311903,-2.2443009233,-1.0970820473 C,4.59044301,-3.4161873597,-1.7660003209 C,3.7329216012,-4.3656242758,-1.2119372643 C,3.136053582,-4.1096683341,0.0834325851 C,3.3953964272,-2.8962631124,0.723685263 C,6.6175618747,3.1138399546,-3.2411837261 C,7.7788201237,2.3130312018,-3.2981875975 C,8.0934375932,1.5213023653,-2.2137213977 C,7.2936151171,1.4808319578,-1.0583276933 C,6.1495151994,2.2694286245,-0.997790724 C,5.8390774648,3.0817593603,-2.102945048 C,5.1939205415,2.3181701959,0.1897847225 C,7.7679248961,0.5761898107,0.0610515608 C,4.3324782874,-0.5949242639,0.7880890209 C,5.9519387271,-1.3306102834,-1.6501775082 O,11.0703483383,-3.0587636555,0.1360568935 C,11.9326426099,-2.2316936303,0.8947833745 O,8.4999053302,2.3937620139,-4.4416887105 C,9.6643012635,1.5992854449,-4.5514591265 O,6.3614124932,3.8662415469,-4.3387304421 C,5.1960137673,4.66617925,-4.3403367031 O,9.5701279592,-4.648954251,-1.2693116377 C,8.7897940851,-5.5478027628,-2.0316119709 O,3.4098977698,-5.5137544924,-1.7514355534 C,3.9641970957,-5.8983293913,-3.0176434273 O,0.6419748016,3.0574818273,-1.5281660479 C,0.9879932116,4.3996892396,-1.8119418704 O,2.3629861322,-5.0631992456,0.5348764489 C,1.7029667662,-4.9227374225,1.8018829388 O,-0.056672304,0.5853571375,-1.1418334299 C,-0.4864266125,-0.7467531041,-0.945454624 H,3.1448277619,3.6780103825,-0.7668591385 H,1.8289928706,-0.9817176281,-0.0582102238 H,10.0256703732,-0.6272059638,0.6291048918 H,7.2011611105,-3.6349604325,-1.9995560036 H,5.0422920061,-3.6074787115,-2.7244167185 H,2.9170429112,-2.677341076,1.6636655801 H,8.9739338644,0.8996952399,-2.2429291485 H,4.956856002,3.6968150019,-2.0569671374 H,5.0719037497,3.3622114591,0.4807680945 H,5.6240662413,1.8319682178,1.0588759703 H,7.0422333562,0.5416590741,0.8682725157 H,8.6527347657,1.0288566076,0.5109748158 H,5.3638476393,-0.2713380079,0.7634598538 H,4.0592451117,-0.6758852135,1.840613083 H,5.7112957355,-0.2959058077,-1.442078672 H,5.9691906418,-1.4294589643,-2.7353750422 H,12.8238845417,-2.8220762443,1.0804183083 H,11.47834764,-1.9517069882,1.8463989129 H,12.2037003863,-1.3297478561,0.3439987324 H,10.0776440092,1.8079351213,-5.5330089243 H,9.4291616855,0.536162956,-4.4756182082 H,10.3982370147,1.8601238059,-3.7871080373 H,5.1732854344,5.1608552075,-5.3060446406 H,5.227545593,5.4183936259,-3.5500855036 H,4.2963731691,4.0588778781,-4.2228776098 H,9.3758669363,-6.4571842741,-2.114916151 H,8.5901576863,-5.1540374338,-3.0298794376 H,7.8427851685,-5.7718170326,-1.5364027448 H,3.5478086214,-6.8756617266,-3.224556127 H,5.0479253719,-5.9570999918,-2.9457779028 H,3.6671631033,-5.1908654397,-3.7878972081 H,1.8198063863,4.4531470202,-2.5168494933 H,1.2477488443,4.9454008731,-0.9036440814 H,0.1063820403,4.8467419154,-2.2594355683 H,1.1429085084,-5.8395868742,1.9325381851 H,1.0296802678,-4.0692570284,1.7777203795 H,2.4373470654,-4.8116926032,2.5957804496 H,0.1205148649,-1.4498040179,-1.5190699207 H,-1.511630248,-0.7856440638,-1.2989242362 H,-0.4579737503,-1.0235303085,0.1101532193 Version=EM64L-G09RevD.01 HF=-1996.3879655 S2=0.770547 S2-1=0. S2A=0.750243 RMSD=8.708e-09 RMSF=2.519e-06 Dipole=-2.4591076,-4.5523802,1.5502011 Quadrupole=27.0881641,12.7305792,-39.8187433,-36.4234284,-8.6348113,13.0182379 PG=C01 [X(C36H40O8)] @ 3-N.log: 1 1 GINC-HPC-CN17 FOpt RBLYP 6-31G(d) C36H40O8 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,1.1803558507,0.9912129981,-0.8122473294 C,1.5799379069,2.3319507692,-0.965581479 C,2.8612646042,2.6892834746,-0.5914782618 C,3.7867525206,1.7635371072,-0.0805792039 C,3.3797983778,0.4412876462,0.0949716639 C,2.0759534899,0.0836127255,-0.2815450253 C,7.3695166116,-1.7631618787,-1.1119607429 C,8.1723029904,-0.8774474308,-0.3915660923 C,9.47033417,-1.2780652339,-0.0352131344 C,9.9833400206,-2.5191548729,-0.3644811867 C,9.175423411,-3.4114704612,-1.0920868098 C,7.9014408309,-3.0160229819,-1.4520405634 C,4.1451866947,-1.9971640237,0.1244886782 C,4.8839256044,-2.3530004204,-1.0012207159 C,4.6388520928,-3.5975571011,-1.5984048876 C,3.7265231101,-4.4998434221,-1.0796736246 C,3.0127622698,-4.156207105,0.0833559164 C,3.2301337632,-2.9157077049,0.6579113427 C,6.6071885972,3.1221270882,-3.1960737692 C,7.7598850988,2.3131417445,-3.2706729939 C,8.0680225535,1.4962294648,-2.2028983535 C,7.2710392401,1.4387678087,-1.0469636619 C,6.1347774713,2.2380646402,-0.9678099491 C,5.8302013308,3.0734702613,-2.0572282839 C,5.1849784103,2.2804739429,0.2263108437 C,7.7386406517,0.5083032963,0.0559314792 C,4.2440409895,-0.6268484132,0.7598744871 C,5.9537655578,-1.4530518807,-1.5945481988 O,11.2267069078,-2.960846951,-0.0469964591 C,12.0744317204,-2.0973858688,0.6819232784 O,8.4822226936,2.4086629154,-4.4149640313 C,9.6259072049,1.5892967576,-4.5469743962 O,6.3544360961,3.900072555,-4.2795508385 C,5.1883146379,4.6971334007,-4.2667429873 O,9.73167375,-4.6128876759,-1.3931027414 C,8.9482481779,-5.5495388087,-2.1033968298 O,3.4508619482,-5.7189148744,-1.6093675004 C,4.1767401659,-6.1294170659,-2.7492767548 O,0.6503944777,3.1795441495,-1.4751176633 C,1.024595989,4.5235014836,-1.6946914411 O,2.1430572863,-5.0892361272,0.54715609 C,1.3732770105,-4.7721238705,1.688331943 O,-0.087159185,0.6970699841,-1.1991908008 C,-0.5261212061,-0.64000657,-1.0724415892 H,3.1660125386,3.7191578046,-0.684407483 H,1.7708876175,-0.9411505151,-0.1555547652 H,10.0836173668,-0.5846427177,0.5179812435 H,7.2867761591,-3.6978190981,-2.0135726541 H,5.1713263847,-3.85030228,-2.5008746835 H,2.6773896552,-2.6337798871,1.5404525119 H,8.9395574456,0.8632965454,-2.2482833892 H,4.9494270572,3.6896173713,-2.0002557436 H,5.0949943057,3.3204080512,0.5449135484 H,5.608823326,1.7585794841,1.0772977203 H,6.9805179426,0.415809659,0.8267482998 H,8.5883660916,0.9754361234,0.5576455935 H,5.2778403995,-0.3116067789,0.7802069979 H,3.9403515705,-0.7057347882,1.8065895325 H,5.7106735281,-0.4137555901,-1.4110473255 H,5.9384661748,-1.5687193484,-2.6803848609 H,13.0029371895,-2.640755209,0.8268962807 H,11.6477620946,-1.8459109706,1.654648805 H,12.2772531623,-1.1771719898,0.1308039237 H,10.0396225034,1.8072413749,-5.5266244577 H,9.3663775488,0.530582766,-4.4905706668 H,10.3707060479,1.8162806521,-3.7819617682 H,5.1653460626,5.2112149151,-5.2225508172 H,5.2164676769,5.4342757628,-3.46188196 H,4.2889553189,4.0869776551,-4.1622688254 H,9.5682492508,-6.4330962932,-2.2187489735 H,8.6707923776,-5.1730594352,-3.0899142411 H,8.0429519956,-5.8128312231,-1.5527007888 H,3.824943008,-7.1288741098,-2.9851862213 H,5.2497286836,-6.1620231677,-2.5484540403 H,3.9913514069,-5.4722416752,-3.600859581 H,1.864163974,4.5952313728,-2.3894386395 H,1.2882929447,5.0242052395,-0.7612123033 H,0.1566275005,5.0099313092,-2.1287038125 H,0.7470005408,-5.6382390651,1.8779218621 H,0.7400238798,-3.9001303469,1.5128400956 H,2.0052155932,-4.586618603,2.5587375357 H,0.0877214212,-1.3202832305,-1.6655175649 H,-1.5456415498,-0.6574963178,-1.4448022197 H,-0.5170180911,-0.9671669167,-0.0308035862 Version=EM64L-G09RevD.01 HF=-1996.5820845 RMSD=4.540e-09 RMSF=4.426e-07 Dipole=0.1391177,0.2667493,0.4447731 Quadrupole=0.2275683,2.7885861,-3.0161544,4.3763207,2.8383512,7.4928297 PG=C01 [X(C36H40O8)] @ 2-closed-CR.log: 1 1 GINC-HPC-CN30 FOpt UBLYP 6-31G(d) C36H40O8(1+,2) 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,1.1339764383,1.126981828,-0.142071004 C,2.0710442716,2.1793149668,-0.1400833236 C,3.4186556583,1.8790442972,-0.0266947904 C,3.8755182572,0.5595237903,0.0707909988 C,2.9493115568,-0.4809845303,0.0630064499 C,1.5865648413,-0.1786708635,-0.0385290419 C,7.5583735464,-3.6190847005,-0.0731897941 C,8.4845275256,-2.5793172438,-0.0299022411 C,9.8462845799,-2.8745832533,-0.1612066114 C,10.2979465373,-4.1721626362,-0.3418487805 C,9.3610849922,-5.2235829124,-0.3893616151 C,8.0143976293,-4.9308545389,-0.2482845345 C,4.0565417243,-2.375892769,-1.1660398164 C,5.3412818277,-2.9828546951,-1.2101174409 C,5.8914226859,-3.3032616567,-2.4483155464 C,5.2370279406,-3.0112635962,-3.6343159204 C,3.927549048,-2.4341545064,-3.5851283726 C,3.3685811054,-2.1428100079,-2.353060483 C,6.1598749648,0.1767833381,-3.5426287165 C,7.4683523932,-0.4031357866,-3.5437836862 C,8.0390234939,-0.7731118866,-2.3385157012 C,7.3647279166,-0.6130731664,-1.1314002379 C,6.0809420082,-0.0045380609,-1.1237561736 C,5.5177594618,0.3916900552,-2.3340296347 C,5.3612231463,0.3073734674,0.1780646826 C,8.0590964387,-1.1298132544,0.1134683714 C,3.3757142353,-1.9365336316,0.1155690667 C,6.0737023755,-3.3741925901,0.0627402542 O,8.037768632,-0.5347150196,-4.7414447446 C,9.4028747464,-0.9323479864,-4.8179458995 O,9.8723939235,-6.4634861725,-0.5691348316 C,8.9767541156,-7.557040299,-0.619032378 O,1.5589729271,3.4272303012,-0.2473548066 C,2.4554028387,4.5212913537,-0.2551500614 O,5.7028289566,-3.2577770478,-4.8568960904 C,6.9662362489,-3.8944467836,-4.9978719749 O,3.3464532196,-2.2273763025,-4.7656556292 C,1.9834562414,-1.8164094983,-4.8033132533 O,11.5952950137,-4.5302858928,-0.4792143273 C,12.5802952046,-3.516069498,-0.4373007369 O,-0.1643556875,1.4922846876,-0.2472294117 C,-1.1493930579,0.4772732813,-0.2540998142 O,5.6810741162,0.5031788434,-4.741942773 C,4.4221306579,1.1584004182,-4.8253564967 H,4.1443642802,2.6770012872,-0.0133637542 H,0.8760389504,-0.9898642076,-0.0329849924 H,10.5569340849,-2.0645364978,-0.1165920057 H,7.2888159838,-5.728665631,-0.2724533997 H,6.8640202972,-3.7623318361,-2.477718447 H,2.3938821885,-1.6860643781,-2.3040559554 H,9.0121358154,-1.2356196081,-2.3292616328 H,4.5446146643,0.8500794597,-2.3247756801 H,5.8402500981,1.1860720577,0.6168142169 H,5.5351867722,-0.4926603843,0.8926569516 H,7.4334875342,-1.0039790299,0.9920994662 H,8.9438805078,-0.5177388493,0.2937392406 H,4.010096502,-2.1151113515,0.978686903 H,2.4926796526,-2.5590332499,0.2667622269 H,5.5979861327,-4.2781248243,0.45102654 H,5.9067671787,-2.6196300369,0.8267957238 H,9.6548740071,-0.9092783033,-5.871575586 H,9.5424405098,-1.9408398934,-4.4306403266 H,10.0349027995,-0.2376038983,-4.2669573708 H,8.2754446454,-7.4594350821,-1.4496205508 H,8.4195589908,-7.6580685571,0.3136581076 H,9.5908157207,-8.4391116999,-0.7685010171 H,3.1468631701,4.4628352727,-1.097581346 H,3.0235367074,4.577397393,0.6747084906 H,1.8407759626,5.4099395102,-0.3551852107 H,6.950798815,-4.886490241,-4.5486575379 H,7.7524727488,-3.2971057985,-4.5420278091 H,7.1377159843,-3.9728953063,-6.0648855937 H,1.7202801771,-1.7749582152,-5.8535919738 H,1.8565609038,-0.8317710207,-4.354946526 H,1.352166048,-2.5383902182,-4.2877881314 H,13.5327077444,-4.0198921246,-0.565816192 H,12.5739856837,-2.9938404794,0.5206869108 H,12.4419015461,-2.7934592926,-1.2435236139 H,-1.0182187921,-0.1987609918,-1.100920343 H,-2.1026668225,0.9874722062,-0.345802797 H,-1.1350153011,-0.0982153201,0.6728001553 H,3.6351002026,0.5388593079,-4.4012780961 H,4.239428929,1.3093359018,-5.8827027251 H,4.4514842794,2.1181640894,-4.3109894465 Version=EM64L-G09RevD.01 HF=-1996.4065592 S2=0.766251 S2-1=0. S2A=0.750219 RMSD=3.515e-09 RMSF=2.515e-06 Dipole=-0.0275322,0.0179467,-1.000823 Quadrupole=86.8316406,-41.6295855,-45.2020551,-24.7992151,-44.8103005,11.7860469 PG=C01 [X(C36H40O8)] @ 2-closed-N.log: 1 1 GINC-HPC-CN15 FOpt RBLYP 6-31G(d) C36H40O8 29-Jun-2018 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) EmpiricalDispersion=GD3 Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,1.1564779432,1.1295740759,-0.1999904673 C,2.1068058354,2.1668934652,-0.2169125817 C,3.4467003695,1.8493731306,-0.069788204 C,3.8890609409,0.5278510779,0.0733642089 C,2.9474172916,-0.5012833823,0.0825095351 C,1.5908074319,-0.1768766548,-0.0463539657 C,7.5389710849,-3.5923449006,-0.0701245835 C,8.4808890993,-2.565307351,-0.007108585 C,9.8360778964,-2.8807510446,-0.1696958441 C,10.2684165109,-4.1753056004,-0.4070744145 C,9.3177741298,-5.2100825956,-0.4763996185 C,7.9794884551,-4.9025801882,-0.297484874 C,3.9887449658,-2.4714455552,-1.0994856362 C,5.2557002226,-3.0476370014,-1.1572487003 C,5.7866186951,-3.3718395819,-2.4125832093 C,5.0941492892,-3.1409430702,-3.5868984009 C,3.7978010635,-2.6007144155,-3.5225331688 C,3.2730402744,-2.2775752473,-2.2882293098 C,6.3138637199,0.3170645421,-3.4817481103 C,7.6109361942,-0.2246626524,-3.4618917391 C,8.1421385447,-0.6326138882,-2.2556223553 C,7.4329237907,-0.5210106635,-1.0524447168 C,6.1654233361,0.0570442013,-1.0635417185 C,5.6272521727,0.4653321805,-2.2908506391 C,5.3731414085,0.280138182,0.2214115317 C,8.0955520053,-1.1089876197,0.1835694808 C,3.3342845657,-1.9665538258,0.1768167673 C,6.0562999588,-3.3546379441,0.1049818014 O,8.2368004562,-0.3356745039,-4.6655186175 C,9.5756128714,-0.7839320612,-4.6749697234 O,9.8073719401,-6.4540008851,-0.7119274247 C,8.8878636389,-7.5210241793,-0.8211501682 O,1.6155287716,3.4226825631,-0.3730616503 C,2.5346812946,4.4939943335,-0.4311595823 O,5.5706968107,-3.3991269215,-4.8326408724 C,6.9331343456,-3.7501286318,-4.9591151817 O,3.166150907,-2.4035158458,-4.7122137629 C,1.825658676,-1.9609207499,-4.6827851611 O,11.5628503466,-4.5440158979,-0.5810340367 C,12.5535230338,-3.5376031725,-0.5440620915 O,-0.139659557,1.5074524164,-0.3374162137 C,-1.1304182796,0.5005343369,-0.3486194716 O,5.8312416968,0.6624512455,-4.7039199747 C,4.464364298,1.0060359548,-4.8011331746 H,4.1842966237,2.6368095067,-0.0704638347 H,0.8682338736,-0.9775139668,-0.0284387459 H,10.5591147649,-2.0825195691,-0.1102850702 H,7.2418299219,-5.688867224,-0.3386522668 H,6.7791225053,-3.7852952233,-2.4587396731 H,2.2981239624,-1.8209252617,-2.2279257666 H,9.1178511887,-1.0910067164,-2.2319052526 H,4.6343243028,0.8801825146,-2.3033894516 H,5.8107743086,1.1323126594,0.7478448346 H,5.5170687636,-0.5655887376,0.8873558184 H,7.4548721267,-1.0020760655,1.0550474443 H,8.9986836073,-0.5407709859,0.4139569578 H,3.9808982076,-2.1293388915,1.0351905951 H,2.4328625393,-2.5491751012,0.3757358417 H,5.6217469682,-4.2390203613,0.5780644214 H,5.9177008634,-2.5538020636,0.8254058097 H,9.8974081053,-0.7488287758,-5.7112677352 H,9.6617254497,-1.8088237398,-4.3083607368 H,10.2167282235,-0.1368164047,-4.0732243978 H,8.1841587752,-7.3590291572,-1.6398885617 H,8.3310475699,-7.6663127536,0.1063497972 H,9.4800695094,-8.4073763751,-1.0261393269 H,3.2291557588,4.3789150231,-1.2655763345 H,3.1018435726,4.5859203621,0.4969037649 H,1.9410147213,5.3907644091,-0.578537764 H,7.1505594762,-4.7056425559,-4.4777035249 H,7.5761894367,-2.977587642,-4.5375072869 H,7.123057968,-3.836607394,-6.0246679946 H,1.4980892887,-1.9243526417,-5.7172155099 H,1.7380135689,-0.9646807739,-4.2445484053 H,1.1904434401,-2.6512962777,-4.1244481441 H,13.4994783532,-4.0417275237,-0.7154003138 H,12.5815939374,-3.0387635264,0.4263696218 H,12.394771112,-2.792254602,-1.3258474065 H,-0.9816339117,-0.1969424761,-1.1752517079 H,-2.0780288609,1.0139071154,-0.4782758063 H,-1.1471936412,-0.0552757714,0.5906225596 H,3.8319460198,0.1964964269,-4.4371287049 H,4.2705018411,1.1689595022,-5.8570302935 H,4.237147311,1.9208453655,-4.2502728242 Version=EM64L-G09RevD.01 HF=-1996.591299 RMSD=3.091e-09 RMSF=1.439e-06 Dipole=-0.0000054,-0.045332,0.9912278 Quadrupole=18.0281088,1.0479607,-19.0760695,7.1800058,10.8015918,-2.2007667 PG=C01 [X(C36H40O8)] @