# Hückel Theory + Reorganization Energy = # Marcus-Hush Theory — Breakdown of the 1/n Trend in π-Conjugated Poly-p-phenylene Cation Radicals is Explained # Maxim V. Ivanov, Marat R. Talipov, Anitha Boddeda, Sameh H. Abdelwahed, and Rajendra Rathore* # Department of Chemistry, Marquette University, P.O. Box 1881, Milwaukee, WI 53201-1881 # rajendra.rathore@marquette.edu # Supporting Information # Equilibrium geometries of FPPn (n = 2-18) at neutral (N) and cation radical (CR) states f1-N.log 1 1 GINC-TRESTLES-11-19 FOpt RBLYP 6-31G(d) C17H18 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,1.0374490698,0.4282411582,-0.3586556273 C,2.3853845731,-0.101120766,0.1221075001 C,2.8833675918,0.4488807042,1.4820145913 C,4.2542197552,-0.2041057965,1.7896380494 C,4.9135886103,0.2141860232,3.1006079699 C,1.8753687234,0.2068236311,2.5975164451 C,1.3818924505,-0.9960705202,3.0758228803 C,0.455425067,-0.9847247809,4.1180790782 C,0.0292047753,0.219515725,4.6735308334 C,0.5210787196,1.4308504911,4.1973843876 C,1.4446025121,1.4175541728,3.1583517256 C,2.1241363745,2.5170633793,2.4641776947 C,2.0423236285,3.8934225805,2.6420028342 C,2.8105573326,4.7218389814,1.8299244629 C,3.6467267237,4.1803914464,0.8562024717 C,3.727645309,2.7994554802,0.6794376661 C,2.9650799538,1.9694820031,1.4849650194 H,0.7783454896,-0.0182175674,-1.3190358468 H,1.0565370105,1.5098743696,-0.4892028839 H,0.2406328308,0.1890151371,0.3450178835 H,3.1484026583,0.1190893382,-0.6281792163 H,2.3397063718,-1.1901060118,0.1972338608 H,4.9268247655,0.0217794779,0.9588382514 H,4.1183527852,-1.2881628673,1.7834285894 H,5.1060604449,1.2863798115,3.1265854186 H,5.8683224638,-0.2981733178,3.2221474645 H,4.290485644,-0.0358625678,3.9588407385 H,1.7060479059,-1.9372244726,2.6520815518 H,0.0647890744,-1.9183015323,4.4980341204 H,-0.6894553128,0.2128560541,5.4810120582 H,0.187111946,2.3630266004,4.6320032984 H,1.394588638,4.3186927359,3.3963194186 H,2.7580612606,5.7942136954,1.9555385074 H,4.2378237636,4.8360795867,0.2323412851 H,4.3804510894,2.3896876176,-0.0797724823 Version=AS64L-G09RevD.01 HF=-658.2731581 RMSD=9.393e-09 RMSF=1.028e-06 Dipole=0.1136538,-0.1576372,-0.1364532 Quadrupole=-1.1735179,3.1623201,-1.9888022,-0.2330529,-5.5814806,-0.4955949 PG=C01 [X(C17H18)] @ f2-N.log 1 1 GINC-TRESTLES-11-8 FOpt RBLYP 6-31G(d) C34H34 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,0.7108045767,-1.107503816,0.7174943397 C,2.1129600768,-1.4765977054,1.1929916789 C,2.6706433405,-0.640042439,2.3717436473 C,4.0895690407,-1.1651596539,2.7041401847 C,4.810285568,-0.4602122702,3.8495792471 C,1.7498790515,-0.6821214223,3.5843586948 C,1.3513292884,-1.7780518195,4.3266175837 C,0.4805190004,-1.6136994077,5.414812116 C,0.0297806891,-0.3231745711,5.7249395999 C,0.4250744858,0.781914308,4.982770976 C,1.2884873524,0.6007765457,3.9091189303 C,1.8655440525,1.5570743607,2.9605834705 C,1.7225543668,2.9363147742,2.8577265882 C,2.3974435148,3.6065230023,1.8423850226 C,3.201495705,2.9070774695,0.9451953317 C,3.3432962468,1.5235999108,1.0496630902 C,2.6740542164,0.8503835279,2.0584258597 H,0.4127998199,-1.7509126445,-0.1107230593 H,0.6655068549,-0.0757318003,0.3699991723 H,-0.0249195387,-1.2268537386,1.5123755997 H,2.8125882205,-1.3873158825,0.3586443304 H,2.128515221,-2.5277050078,1.4905274667 H,4.6946756509,-1.0925373116,1.7974113467 H,4.0083681744,-2.2311015144,2.9296803496 H,4.9503890704,0.6000429234,3.6409147344 H,5.7951581914,-0.9019496126,4.0033565542 H,4.256906488,-0.5481599196,4.784166778 H,1.688280748,-2.7704709491,4.0603187678 H,-0.6215457287,-0.181380952,6.5752574967 H,0.0674534891,1.7667288727,5.2500855571 H,1.0994643359,3.4835197109,3.5517653194 H,2.2971435776,4.6787482597,1.7488473349 H,3.7199017583,3.4411264197,0.1612848756 H,3.970162214,0.9905038507,0.3473701403 C,-2.4367735605,-2.9060706459,10.2594673796 C,-3.4214284941,-3.1476522229,9.1190877539 C,-3.0155941791,-4.2351790747,8.0933813387 C,-4.1332095781,-4.3279296289,7.02449603 C,-3.9127695941,-5.3529792455,5.9159045307 C,-2.7556160118,-5.579014258,8.7614127014 C,-3.6248165136,-6.3626881564,9.5024138117 C,-3.1703950757,-7.5721672295,10.0274925336 C,-1.8592162605,-7.9902926085,9.8114103323 C,-0.9812786214,-7.2080213753,9.067911567 C,-1.4361351912,-6.0024832761,8.5453528905 C,-0.75265394,-4.9880722369,7.7385567244 C,0.5468842404,-4.9280072417,7.2501602944 C,0.9349507508,-3.8273231204,6.4976627459 C,0.0463744257,-2.7795113591,6.2196194474 C,-1.2625936929,-2.8577744754,6.7195615854 C,-1.655153464,-3.949958531,7.470455294 H,-2.812852729,-2.1270805426,10.9231491384 H,-1.4647328102,-2.5843885323,9.886534116 H,-2.2867626405,-3.8062772626,10.8548094282 H,-3.5788387237,-2.2142366501,8.573520092 H,-4.3937739142,-3.4239755507,9.5335957707 H,-4.2564871276,-3.3371132329,6.5810268078 H,-5.0712754268,-4.5484202154,7.5392458706 H,-3.0072871484,-5.1393112284,5.3486354733 H,-4.7518205853,-5.3407589345,5.2197984411 H,-3.8277578526,-6.3627043731,6.3166350988 H,-4.6451009582,-6.0480158169,9.6765689786 H,-3.8414235237,-8.1903851071,10.6071422692 H,-1.5212839792,-8.9301226254,10.2249424365 H,0.0357520665,-7.5363356772,8.9028902622 H,1.2560842867,-5.7179862517,7.4555373821 H,1.9520588631,-3.7665416799,6.1382784577 H,-1.9663521566,-2.068653131,6.49296389 Version=AS64L-G09RevD.01 HF=-1315.3629421 RMSD=6.390e-09 RMSF=3.047e-07 Dipole=-0.088493,-0.0499176,-0.1208269 Quadrupole=2.5365281,2.7601225,-5.2966506,-1.8003892,-10.7789953,-4.2441809 PG=C01 [X(C34H34)] @ f3-N.log 1 1 GINC-TRESTLES-11-29 FOpt RBLYP 6-31G(d) C51H50 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,0.3952926384,-1.7097297249,0.9679599407 C,1.839167225,-1.9640574121,1.3908076284 C,2.4308056088,-0.9640779848,2.4154980079 C,3.8903323864,-1.3890970311,2.7139115011 C,4.6477504981,-0.5179866342,3.711866662 C,1.5911152906,-0.8850544686,3.6839540077 C,1.2883936978,-1.8915088911,4.5819174243 C,0.4825260176,-1.6211115382,5.6986406009 C,-0.0023967867,-0.3180615622,5.8770108992 C,0.2964926559,0.6972216047,4.9781601962 C,1.0962386763,0.4116931454,3.8782373569 C,1.5688644314,1.2598429354,2.7808462772 C,1.35922825,2.609022154,2.5180561557 C,1.9370791273,3.1686607507,1.3829582621 C,2.7113052268,2.3899670652,0.5256768811 C,2.9201995592,1.0367821609,0.7908378168 C,2.3477651787,0.4735474736,1.9194838342 H,0.0757126895,-2.4632256911,0.2476664612 H,0.28272934,-0.7325626272,0.4991075227 H,-0.2838658113,-1.7543584578,1.8188911009 H,2.4812073294,-1.9567135912,0.5069036364 H,1.9198119378,-2.9673193668,1.8157274596 H,4.4337382061,-1.4090139945,1.7663559367 H,3.8725443467,-2.4201637112,3.0747660117 H,4.7245775593,0.5121014084,3.364992034 H,5.6599461394,-0.8983934625,3.8514669242 H,4.1588713722,-0.5086569825,4.6856774457 H,1.6499765315,-2.8973960709,4.4181595934 H,-0.6033477398,-0.0925516161,6.746116453 H,-0.0852403813,1.6949986391,5.1452226491 H,0.7588415697,3.2171669014,3.1806902997 H,1.7840814922,4.2161763905,1.1643853409 H,3.15400641,2.8383490085,-0.3526390588 H,3.523145896,0.4416075571,0.1180897931 C,-2.0567192476,-2.3875897185,10.8575139706 C,-3.1027074685,-2.8014245291,9.8264832601 C,-2.7209433485,-3.9962575402,8.9174697979 C,-3.9005711522,-4.2603157878,7.948716368 C,-3.7114425964,-5.4118751158,6.9656673816 C,-2.3619631606,-5.2351196789,9.7281109283 C,-3.1520537441,-5.9450104748,10.6124473421 C,-2.6389025294,-7.076861409,11.264777458 C,-1.3184723442,-7.4645292336,10.9974383116 C,-0.5197361276,-6.7579077818,10.1082938811 C,-1.0441015822,-5.6389639159,9.4719862784 C,-0.4559412626,-4.7139476037,8.5022555611 C,0.805708678,-4.6734949284,7.9205250527 C,1.0978880874,-3.66451213,7.0124959102 C,0.1504924523,-2.6898952094,6.6694104511 C,-1.1190225359,-2.7474207639,7.2650828953 C,-1.4164178223,-3.7479657525,8.1710145783 H,-2.4192258916,-1.5426186313,11.4434359104 H,-1.1239809101,-2.0862665784,10.3815266792 H,-1.8338106287,-3.2000309223,11.5485977657 H,-3.3316319453,-1.9496722611,9.1817615488 H,-4.0345720221,-3.0535158813,10.3379727324 H,-4.0911269138,-3.3389294055,7.3935696817 H,-4.7941639061,-4.4419018082,8.5503746628 H,-2.8526759726,-5.2455646825,6.31587435 H,-4.5928427444,-5.5142190002,6.3321870842 H,-3.5627142906,-6.3589358482,7.4836582355 H,-4.1764293701,-5.6476869456,10.7899561371 H,-0.9045005475,-8.3192951467,11.5124776272 H,0.4977369143,-7.0760691581,9.9273889861 H,1.5587780299,-5.4075226355,8.1719065636 H,2.0861086532,-3.6161976059,6.5784188407 H,-1.868114782,-2.0170342633,6.9918060352 C,-5.9792589885,-11.7986466045,11.5105854634 C,-4.6499347515,-12.2203619033,12.1297560622 C,-4.2247065485,-11.4548850066,13.4076097903 C,-2.8609920816,-12.021890051,13.8754865854 C,-2.2709058384,-11.3884395808,15.1320439657 C,-5.2815619886,-11.542549659,14.5008129459 C,-5.7781951215,-12.6667561322,15.1397658191 C,-6.7547387299,-12.5139493126,16.1236657155 C,-7.2273532346,-11.2479460909,16.4622147374 C,-6.7328570344,-10.1148892292,15.8241232159 C,-5.7591255149,-10.2692484248,14.843672155 C,-5.0647064634,-9.2785527563,14.0170974596 C,-5.1726007489,-7.8942993053,13.960853075 C,-4.3787181424,-7.1913160378,13.0643667765 C,-3.4751332827,-7.8458694309,12.2157614708 C,-3.3800285712,-9.2443716255,12.2857879513 C,-4.1656675302,-9.9502583958,13.1776074604 H,-6.187233693,-12.396201194,10.6226713645 H,-5.9656734193,-10.7512368797,11.210427062 H,-6.8061352103,-11.9381137312,12.2064167898 H,-3.8544425296,-12.106238795,11.3896515556 H,-4.6864279139,-13.2846174983,12.3739114398 H,-2.1526678836,-11.9157772944,13.0504747544 H,-2.981812951,-13.0959309052,14.0348373337 H,-2.0936806568,-10.3218681688,14.9963761847 H,-1.3166496231,-11.8556638265,15.3766591037 H,-2.9313578236,-11.5125193949,15.9897817822 H,-5.4185251873,-13.6546791706,14.8848287211 H,-7.1482243393,-13.3853891721,16.6278811072 H,-7.9844306209,-11.1452010709,17.2269055474 H,-7.1025990543,-9.1341213315,16.0900897842 H,-5.8557697609,-7.362143972,14.6083924061 H,-4.4427972067,-6.1131560403,13.0371413623 H,-2.7050920924,-9.7655460366,11.6208177291 Version=AS64L-G09RevD.01 HF=-1972.452797 RMSD=7.969e-09 RMSF=6.169e-07 Dipole=0.0220096,-0.2408376,-0.2181672 Quadrupole=-2.6520843,12.4192505,-9.7671663,-4.3791227,-12.2357519,-8.4918331 PG=C01 [X(C51H50)] @ f4-N.log 1 1 GINC-TRESTLES-11-20 FOpt RBLYP 6-31G(d) C68H66 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,0.5044941202,-2.1424399325,0.9876400053 C,1.9384315418,-2.3314607731,1.4737994733 C,2.469512057,-1.2532025268,2.4511565519 C,3.9273236638,-1.6202443206,2.8252934718 C,4.6288049279,-0.6675418082,3.788972597 C,1.5842488416,-1.1157050092,3.683079126 C,1.2744843679,-2.0707054431,4.6332821293 C,0.4245702465,-1.7509930572,5.7033839029 C,-0.096200761,-0.4519191867,5.7819946971 C,0.2091577877,0.5116216,4.8299062355 C,1.0522313,0.1774575119,3.7770423441 C,1.5414802675,0.9658588996,2.643001767 C,1.3071354662,2.2890311017,2.2858422693 C,1.9099640903,2.7900818128,1.1364563941 C,2.7331221904,1.9793822982,0.3580893592 C,2.966308103,0.652165985,0.7175182353 C,2.3690542415,0.1471926123,1.8607875651 H,0.2281437905,-2.9486889629,0.3077111791 H,0.3852589497,-1.2006468176,0.4527544039 H,-0.2026762724,-2.1497870948,1.8166238413 H,2.6105746961,-2.363260845,0.613113247 H,2.0284785113,-3.3032633473,1.9647904017 H,4.5039868212,-1.6873751837,1.8998241659 H,3.9209690625,-2.6259592638,3.2520521334 H,4.694872549,0.3393921377,3.3778368838 H,5.6436722095,-1.0128663853,3.9877946013 H,4.1054166261,-0.6071047102,4.7428201928 H,1.6648478534,-3.0753730113,4.5459122482 H,-0.7313233149,-0.1870452853,6.6149267917 H,-0.2010603138,1.5079962738,4.9202507825 H,0.6684227444,2.9217381626,2.886755506 H,1.7382460182,3.8167321575,0.8449490438 H,3.1948651414,2.38231198,-0.5323651834 H,3.6067789195,0.0315671776,0.1051331688 C,-2.2608959305,-2.2558130877,10.822466006 C,-3.2645268547,-2.7555788523,9.7873718963 C,-2.8294502637,-3.9948131246,8.966043315 C,-3.9724666432,-4.3446079139,7.9806673841 C,-3.7282632373,-5.548756113,7.075909844 C,-2.4706135155,-5.1732381903,9.8623558741 C,-3.2731041817,-5.8449805678,10.765132981 C,-2.7576626187,-6.9239365282,11.5000826535 C,-1.4223459386,-7.2987094069,11.2956827592 C,-0.6108747885,-6.629780273,10.3891433928 C,-1.1376521901,-5.5629325305,9.6707050979 C,-0.5383708462,-4.685785431,8.6641371768 C,0.7400541842,-4.6526006665,8.1198527394 C,1.0401546613,-3.6946436763,7.1606367715 C,0.0841505696,-2.764692839,6.7288109668 C,-1.202196568,-2.8141253278,7.2881211133 C,-1.5075017961,-3.7635446102,8.2450359726 H,-2.6592577413,-1.3846652276,11.3431341288 H,-1.3196074714,-1.9636277177,10.3577291059 H,-2.0439205903,-3.0189899466,11.5693588455 H,-3.4905356926,-1.9501957373,9.0846780573 H,-4.2067610027,-2.9970290623,10.2848249508 H,-4.1655710985,-3.4631493543,7.3648503814 H,-4.8800566104,-4.5104400396,8.565680874 H,-2.8537672397,-5.4019430173,6.4426367526 H,-4.5873559772,-5.7098699579,6.4242584611 H,-3.5750980396,-6.4590347321,7.6549322567 H,-4.3082405624,-5.5599389872,10.8938624626 H,-1.0077145383,-8.1118182587,11.8737946843 H,0.4178030149,-6.9359368615,10.2578156627 H,1.4996779315,-5.3527425953,8.4391249514 H,2.0405243043,-3.6507441787,6.7549267694 H,-1.9572203597,-2.1191718022,6.9471449739 C,-6.0334273975,-11.6789658243,11.9391100916 C,-4.7112388265,-12.042158069,12.6085047471 C,-4.3269599187,-11.1997047127,13.8505950027 C,-2.96651466,-11.7167487266,14.3806618594 C,-2.4163560219,-11.0033076952,15.61224583 C,-5.4087198029,-11.2425087098,14.92239714 C,-5.9005987431,-12.3377747617,15.6071073015 C,-6.9184455761,-12.174825693,16.5595720111 C,-7.418366309,-10.8864522412,16.7947326663 C,-6.9294830914,-9.7817347931,16.1103335171 C,-5.920184237,-9.9613055587,15.1718019336 C,-5.2211172997,-9.007242066,14.3099637224 C,-5.3518951025,-7.6306687735,14.1695389257 C,-4.5455518813,-6.9663677085,13.2550760051 C,-3.606815773,-7.6519343662,12.4714482826 C,-3.4888525389,-9.0419585523,12.6261263073 C,-4.2866875706,-9.7096260478,13.536056506 H,-6.2101546001,-12.3262228863,11.0797709138 H,-6.0317214609,-10.64869451,11.5843371292 H,-6.8734838482,-11.7977018219,12.6228894768 H,-3.9015380066,-11.9541176201,11.8804117856 H,-4.7351805452,-13.0918636651,12.9101537277 H,-2.24056894,-11.645773447,13.5673229757 H,-3.0745836805,-12.7819464033,14.5980590175 H,-2.2527325953,-9.9432869902,15.4199978626 H,-1.4610015745,-11.4396118913,15.9048336075 H,-3.0949704174,-11.0898226458,16.4604129897 H,-5.5224219162,-13.3288924494,15.3972516051 H,-8.1855261215,-10.7461798065,17.5424916811 H,-7.3287364106,-8.798510627,16.3177124548 H,-6.0620392156,-7.074856734,14.7661544262 H,-4.6276838842,-5.8930831412,13.1623778204 H,-2.7864394353,-9.5877302427,12.0112790411 C,-10.5047272303,-13.4730411408,20.9346999174 C,-11.3079755587,-13.7316686372,19.6633598097 C,-10.7435051259,-14.8189895619,18.7154291598 C,-11.6902198397,-14.9298742663,17.493983313 C,-11.2978389421,-15.9577136756,16.4366954854 C,-10.570811982,-16.1566929522,19.4228851258 C,-11.5314575444,-16.9462584193,20.033234833 C,-11.1469294711,-18.1484720335,20.6264424924 C,-9.814172325,-18.5535667884,20.6072628345 C,-8.844533705,-17.7652073084,19.9958616333 C,-9.2297604991,-16.5667868337,19.4054388396 C,-8.445408748,-15.5486735444,18.7016958375 C,-7.088924655,-15.4773947557,18.4086283828 C,-6.6056418124,-14.3769294282,17.713138399 C,-7.4542327785,-13.3401857187,17.3010512126 C,-8.8214196326,-13.4291853603,17.60496783 C,-9.3091533478,-14.5215477827,18.2976487541 H,-10.9830078255,-12.6954027659,21.530729896 H,-9.491956708,-13.1416397104,20.7069452178 H,-10.4341210535,-14.3685049409,21.5515198066 H,-11.394128648,-12.8026428146,19.09491469 H,-12.3274932548,-14.0179585125,19.9320806247 H,-11.7573703997,-13.9427506053,17.0306874512 H,-12.6915019013,-15.158691752,17.8663256434 H,-10.3209642628,-15.736554535,16.0075611246 H,-12.0252144623,-15.9585047018,15.6245088791 H,-11.2622213602,-16.9644416108,16.8521046429 H,-12.5692914357,-16.6416427675,20.0540427393 H,-11.8894956639,-18.7712347959,21.1052199505 H,-9.5312025409,-19.4879906265,21.071219023 H,-7.8111558759,-18.0834276568,19.9833273584 H,-6.4097524942,-16.2586634014,18.7210985121 H,-5.5476142908,-14.3073585005,17.5055233056 H,-9.4916760356,-12.648583044,17.2721501161 Version=AS64L-G09RevD.01 HF=-2629.5425981 RMSD=6.148e-09 RMSF=1.246e-07 Dipole=-0.1675265,-0.1317282,-0.2483194 Quadrupole=9.8142326,6.3336425,-16.1478751,-2.0674176,-19.6438449,-9.2521913 PG=C01 [X(C68H66)] @ f5-N.log 1 1 GINC-TRESTLES-12-18 FOpt RBLYP 6-31G(d) C85H82 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,0.1915375294,-2.427109867,0.8694901133 C,1.6392169302,-2.5083604013,1.3447845461 C,2.1154682691,-1.3566763289,2.2649424737 C,3.5974257799,-1.6178707285,2.633367241 C,4.2507825164,-0.5823744604,3.5439929088 C,1.2384447083,-1.216753252,3.5025316882 C,0.9984209334,-2.1445014196,4.4987641719 C,0.1446957252,-1.8276789868,5.5667321009 C,-0.4528666408,-0.5599719514,5.5949665342 C,-0.2183109969,0.3757638384,4.5962129501 C,0.6308213965,0.045378709,3.5470372161 C,1.0584248852,0.8097789639,2.3724201607 C,0.7419026292,2.0998278223,1.9615074592 C,1.299712593,2.5837576385,0.7824331715 C,2.1597207929,1.7888682803,0.0279671548 C,2.4757683229,0.4950220458,0.4416481637 C,1.9236903257,0.0072090018,1.6146901564 H,-0.0436125793,-3.2794641798,0.2315952527 H,0.010897074,-1.5203242475,0.2928937721 H,-0.505146909,-2.4368755955,1.7072846507 H,2.3029973115,-2.5405010702,0.4776359809 H,1.7920959678,-3.4493408573,1.8784709241 H,4.1658439867,-1.6910010414,1.7032617612 H,3.6579906441,-2.6021367439,3.1036675656 H,4.2490974477,0.4075588668,3.0886568784 H,5.2875181541,-0.8557370963,3.7419514839 H,3.7367668849,-0.512012447,4.5022382917 H,1.4471565984,-3.1271388112,4.4500309016 H,-1.0923936924,-0.2958520403,6.4247453785 H,-0.6873907629,1.3486529421,4.6478113503 H,0.0747850263,2.7202516832,2.5440765502 H,1.0640258356,3.5846400226,0.4490196481 H,2.5857070231,2.1781591536,-0.8860659617 H,3.1446265955,-0.1133241067,-0.1523845206 C,-2.4220688588,-2.2529500969,10.7530216294 C,-3.4115530604,-2.8564891156,9.7604711435 C,-2.9185016613,-4.1049945563,8.9874609851 C,-4.0553955434,-4.5648559809,8.0409976111 C,-3.7559799669,-5.7927149741,7.1860717323 C,-2.4765774413,-5.2185728698,9.9284139083 C,-3.2227271231,-5.892144228,10.8769759144 C,-2.6329463746,-6.9049739517,11.6491323233 C,-1.282507781,-7.2134508588,11.4337528561 C,-0.5271644051,-6.5420026657,10.4816809327 C,-1.1268734472,-5.540153246,9.7276990096 C,-0.596474267,-4.6762252676,8.6722292274 C,0.6690028891,-4.5930107157,8.1035626244 C,0.8966302504,-3.6635433191,7.0975614559 C,-0.1194565899,-2.8117287042,6.6422829167 C,-1.3914425406,-2.9104713503,7.2273188813 C,-1.6246103221,-3.8312955845,8.2313175658 H,-2.8619191291,-1.3830421738,11.2413658272 H,-1.5070177333,-1.9289991162,10.2579377385 H,-2.1488653448,-2.9672016829,11.5292926936 H,-3.6953278625,-2.0985464128,9.0266370742 H,-4.3301110045,-3.1285098624,10.285710409 H,-4.3101626551,-3.7248988897,7.390561942 H,-4.9417387009,-4.7561258752,8.650322675 H,-2.9024080117,-5.6242858736,6.5300218933 H,-4.6149246807,-6.0329594049,6.5590626658 H,-3.5396625261,-6.6652938504,7.8018575681 H,-4.2698766854,-5.6601327385,11.0146165371 H,-0.8118675944,-7.9748427931,12.038818358 H,0.5146882099,-6.7957488495,10.3427089063 H,1.4739244316,-5.2319106582,8.4397566958 H,1.8862540399,-3.5792249022,6.6723881695 H,-2.1916851603,-2.2769546536,6.8701973939 C,-5.6380586792,-11.8021088307,12.3821346349 C,-4.282723737,-12.0638132427,13.0323871025 C,-3.9154876026,-11.1462501746,14.2254525021 C,-2.5168479195,-11.5654148177,14.7423856114 C,-1.9787138797,-10.7699600611,15.9281489962 C,-4.9677344493,-11.1968905309,15.3259751111 C,-5.3834552161,-12.2838342718,16.0717249256 C,-6.3839395041,-12.1306213374,17.0440927725 C,-6.9448558016,-10.860273936,17.2361424342 C,-6.5333156753,-9.7643023236,16.4897610114 C,-5.5408209153,-9.9341250454,15.5317413374 C,-4.916122438,-8.9854017847,14.609138608 C,-5.1260638261,-7.6260507376,14.4092586859 C,-4.3783219482,-6.9627595325,13.4456010895 C,-3.4205139345,-7.6324410898,12.6714077953 C,-3.2232983693,-9.0054826657,12.8854041227 C,-3.9631050765,-9.6720856882,13.8438753472 H,-5.8001160052,-12.4969240098,11.5577550251 H,-5.7003798443,-10.7907141366,11.981451906 H,-6.4539226674,-11.9331186593,13.0924559869 H,-3.4962640494,-11.9665269182,12.2803937881 H,-4.2428670022,-13.0984764631,13.3807696296 H,-1.8149460427,-11.4907659589,13.9085229549 H,-2.5609060878,-12.6243408407,15.0075028755 H,-1.8795454328,-9.7118943705,15.6872756573 H,-0.99369043,-11.1397887784,16.2138644824 H,-2.6312031355,-10.8569170336,16.7965170441 H,-4.9584512307,-13.2624070719,15.8954131281 H,-7.698026665,-10.725539305,17.9989409437 H,-6.9780747092,-8.7945317409,16.6652136111 H,-5.852594074,-7.0820580806,14.9970218483 H,-4.5214867996,-5.9010050544,13.3060505474 H,-2.5057574005,-9.5405380618,12.2786389177 C,-9.7581611008,-13.3912679595,21.5899759816 C,-10.5887550642,-13.745318428,20.3598049532 C,-10.0050249469,-14.8498401322,19.4439793055 C,-10.9846912257,-15.0633985809,18.2630157871 C,-10.5793248811,-16.1236074387,17.2432918852 C,-9.7439552605,-16.1421499044,20.2072653924 C,-10.6469499333,-16.9421634958,20.8817016856 C,-10.2106651041,-18.1110437917,21.5245690475 C,-8.8500656459,-18.4430498193,21.4633576737 C,-7.937548948,-17.6453759182,20.7859732156 C,-8.3869217225,-16.490391838,20.1567348884 C,-7.6756972646,-15.4727248229,19.3819534302 C,-6.3343259769,-15.3517594953,19.0386677339 C,-5.9277839998,-14.2624376898,18.2797383088 C,-6.8384063457,-13.286298028,17.8518304616 C,-8.1894364095,-13.4259307123,18.2056402062 C,-8.6009818312,-14.506548069,18.9626992112 H,-10.2523845509,-12.6080127124,22.1652499513 H,-8.7693103494,-13.0266728554,21.3131325911 H,-9.6271909106,-14.2523083764,22.2448277136 H,-10.7355983889,-12.8491024347,19.7525179113 H,-11.5849368823,-14.0637112486,20.675702452 H,-11.1120983252,-14.1042082112,17.7558701872 H,-11.9618259473,-15.3179777027,18.6799813432 H,-9.6276282934,-15.8809743539,16.7713309463 H,-11.3312710696,-16.1962611589,16.4571955445 H,-10.4849148138,-17.1062321053,17.7046690542 H,-11.6973191804,-16.6859414097,20.8996728396 H,-8.4988656534,-19.3273892581,21.975093089 H,-6.8925187196,-17.9220337001,20.7622864468 H,-5.608480581,-16.0853427179,19.3613839322 H,-4.881485374,-14.1526190828,18.0337958492 H,-8.9073881805,-12.6941664682,17.8615883661 C,-13.373097779,-22.9130920384,20.8271726398 C,-12.1505488298,-23.3522707556,21.6276273147 C,-11.975232648,-22.6867782662,23.0154451958 C,-10.6901949141,-23.2593785934,23.6642016188 C,-10.3439422787,-22.7180143783,25.0481922592 C,-13.1975205703,-22.888814419,23.9014676124 C,-13.7540348237,-24.0731156306,24.3558807365 C,-14.8875867648,-24.0246303741,25.1668751874 C,-15.4561261413,-22.8021114212,25.5174195193 C,-14.9022771727,-21.609085847,25.0641553071 C,-13.7719674797,-21.6594662322,24.255969368 C,-12.9846221755,-20.5880967531,23.6401070374 C,-13.1321736632,-19.2067647566,23.6737652221 C,-12.2248135281,-18.4140785308,22.983512737 C,-11.1675762796,-18.9754165322,22.2540485506 C,-11.034590329,-20.3723459543,22.230172633 C,-11.9330685011,-21.1673149154,22.9169555936 H,-13.4054726195,-23.4369846448,19.8715617764 H,-13.3513719626,-21.8436743812,20.6192159154 H,-14.2984645756,-23.1332730805,21.3586963785 H,-11.2475392524,-23.1558739558,21.0449010875 H,-12.1858130511,-24.4339671785,21.7769671879 H,-9.8572051815,-23.0697269679,22.983165999 H,-10.7968716165,-24.3453486461,23.7173442355 H,-10.1845271657,-21.6402775408,25.0271756654 H,-9.4287270808,-23.1825012835,25.4161099968 H,-11.1350990616,-22.9262967969,25.767922293 H,-13.3212091066,-25.0281639332,24.0896527205 H,-15.3288946138,-24.9436163111,25.5262946235 H,-16.3347717688,-22.7803479489,26.1466986653 H,-15.3470888249,-20.662449534,25.3387200776 H,-13.9337310313,-18.745665961,24.2341879043 H,-12.3227192241,-17.3390753871,23.029289581 H,-10.2386402098,-20.8210766893,21.6517941568 Version=AS64L-G09RevD.01 HF=-3286.6324138 RMSD=7.510e-09 RMSF=9.716e-08 Dipole=-0.0200289,-0.3101169,-0.331695 Quadrupole=3.0263666,22.8334903,-25.8598569,-4.6176657,-16.1623101,-14.7691487 PG=C01 [X(C85H82)] @ f6-N.log 1 1 GINC-TRESTLES-12-10 FOpt RBLYP 6-31G(d) C102H98 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 0,1 C,-0.200258856,-2.4749033823,1.0641389881 C,1.2616131814,-2.6779865327,1.4514423612 C,1.8671013836,-1.6083641333,2.3945014114 C,3.3435959589,-1.9889548698,2.6680775856 C,4.1162633754,-1.0451233454,3.5849182681 C,1.0679416271,-1.4686245573,3.6837424813 C,0.8163561829,-2.4243082508,4.6503183019 C,0.0425655015,-2.1019844095,5.7759057822 C,-0.4637783832,-0.8000455885,5.8920764123 C,-0.2164116804,0.1643057233,4.9241440617 C,0.5526696883,-0.1720922493,3.8167448705 C,0.9720910815,0.6171285879,2.6556178103 C,0.7264980211,1.9439639427,2.320253583 C,1.2565773721,2.4452723679,1.1356611157 C,2.0193131634,1.6312398639,0.3012339177 C,2.264191934,0.3004871861,0.6391361316 C,1.7392472121,-0.2047484657,1.8172530434 H,-0.5287401914,-3.2757629465,0.4012421749 H,-0.3475890357,-1.5297587828,0.5422928331 H,-0.8497785133,-2.4802970045,1.939024321 H,1.8736187014,-2.712048551,0.5470683082 H,1.3759643867,-3.6525220707,1.9318204305 H,3.8558879768,-2.0574428134,1.7055818345 H,3.3577842043,-2.9961412277,3.0912102382 H,4.1615549538,-0.0372010839,3.1734076599 H,5.1396965264,-1.3985150794,3.7130994178 H,3.6593911843,-0.9843319035,4.5723214598 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C,-21.1758394525,-31.2170272798,28.7914092208 C,-21.1435474774,-32.5837809643,28.4744280808 C,-22.1820566318,-33.4107213827,28.8598581789 H,-23.4050442513,-34.8217396295,25.2400958252 H,-23.3307517249,-33.436788944,26.3249710774 H,-24.4608270824,-34.7503460348,26.6477500941 H,-21.4053346129,-35.0161535094,26.6810195514 H,-22.5244497937,-36.3183446401,26.9993692862 H,-20.2792759523,-35.4819055738,28.7344301818 H,-21.3982051264,-36.7844778202,29.0515357523 H,-20.7698765315,-34.4980716377,30.9972888652 H,-20.1864215308,-36.1555957107,31.1123174228 H,-21.9013301182,-35.8110774008,31.3166628739 H,-23.9931741177,-37.2728297776,28.9842006224 H,-26.1614620092,-37.2909936247,30.1670252773 H,-27.0794406091,-35.2166282945,31.1318364507 H,-25.841170409,-33.0860416296,30.9283334974 H,-24.1575835865,-31.13158152,30.4427630829 H,-22.301281046,-29.672251271,29.7710692395 H,-20.3119123649,-32.9785468188,27.907011359 H,5.6506391027,1.6717848116,-2.7101627951 H,3.3012742401,5.7456004488,-1.7193359712 C,4.1087996312,1.517737822,-1.2289864095 C,4.658740675,1.9851869999,-2.4150878372 H,3.669690024,6.5275146252,-3.2553085643 H,6.2084395433,2.8396601289,-5.0144062861 H,2.5467283614,7.2830807394,-2.1288507991 C,2.8754950752,6.3269402826,-2.5367370976 H,9.0050833895,6.1546281911,-11.0924982403 C,2.8298766719,1.9094700013,-0.8090868662 C,5.3556539523,3.4442917089,-5.2907337929 C,3.9222305366,2.8638724065,-3.2007248515 H,7.6534771899,6.6985027782,-10.1033209494 H,6.2621997085,4.14762273,-7.091346978 C,7.9537709537,6.442390968,-11.1190177312 C,4.2315217383,3.5114699927,-4.4761285235 C,5.379382712,4.1780389881,-6.4692663614 H,7.8699695069,7.3404735912,-11.7303442322 C,2.0998110289,2.7960818459,-1.6159051084 C,2.6419470267,3.2674904496,-2.796616928 C,1.7022436434,5.6005432763,-3.1880956338 C,3.1392538751,4.3087359278,-4.8457737851 C,4.2970162796,4.9811076187,-6.854960134 H,1.1023620934,3.0883077738,-1.3175680877 H,0.9101095932,5.458087148,-2.4493558026 C,2.023592797,4.2197520087,-3.8122558868 C,7.1092617427,5.3027859454,-11.6816144416 H,7.2523215869,4.4099403724,-11.06840233 C,3.1692677977,5.0351857039,-6.0212496645 C,4.3433822506,5.7572903031,-8.1160635054 H,3.3297800575,7.4678589817,-7.303992951 C,3.7797575319,7.038748698,-8.1875838221 H,1.2762240747,6.2317242836,-3.9714594478 C,4.9525935381,5.2258655513,-9.263250159 H,5.3704443106,4.2289977944,-9.2301727754 H,7.4692279714,5.0452286298,-12.6804581626 C,3.8130585532,7.7822087653,-9.359939801 C,4.9905081317,5.9611481274,-10.4332254844 C,4.4212059452,7.2407234015,-10.4859902184 H,3.3770274505,8.7714419666,-9.3835589147 H,2.316898405,5.6308969777,-6.3177785454 C,5.5871213164,5.5734486079,-11.7801175762 C,4.6049582725,7.7767570734,-11.8372882238 C,0.7172073325,3.6496901661,-4.419047053 C,5.2828297774,6.8178274798,-12.6040726003 C,4.2272863165,8.9943550247,-12.3923711368 H,3.7042355473,9.735063926,-11.8032005403 H,-0.0292929231,3.602081291,-3.6228316 H,1.1632831561,1.5203577335,-4.3791121191 C,5.5853571467,7.0759508259,-13.9309997858 C,4.534394367,9.247519307,-13.7254671252 C,0.8324689406,2.2816745106,-5.0850032114 H,0.3406986963,4.3743428493,-5.1446880664 C,5.2077193079,8.2968731502,-14.4894388238 H,1.5379087114,2.2995263289,-5.9152965529 H,5.1601710449,3.4643523405,-11.7243799194 H,6.1078070549,6.3452664633,-14.5339027725 C,4.9114995857,4.310091254,-12.3697729049 H,4.2481263959,10.1893459689,-14.1721393227 H,5.4395668762,8.5072492256,-15.5240786625 H,5.3770433562,4.1012619556,-13.3358197178 H,-0.1361026372,1.9720521998,-5.4782433466 C,3.3974230104,4.3834680049,-12.5444932941 H,2.8928258759,4.5461448599,-11.5924954759 H,3.1117962278,5.190799785,-13.218267885 H,3.0213989832,3.4503975422,-12.9648837313 H,4.6900126838,0.8552469592,-0.6040369927 Version=EM64L-G09RevD.01 State=1-A HF=-5914.991706 RMSD=2.609e-09 RMSF=2.806e-06 Dipole=-0.207475,-0.4192692,-0.5649171 Quadrupole=1.0184601,15.2824954,-16.3009555,-17.6598202,-27.8736996,-12.6060734 PG=C01 [X(C153H146)] @ f1-CR.log 1 1 GINC-TRESTLES-10-16 FOpt UBLYP 6-31G(d) C17H18(1+,2) 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,1.0439474831,0.41954609,-0.3714131122 C,2.390990769,-0.116563187,0.1039751386 C,2.8971768138,0.429290011,1.4647785171 C,4.2711190378,-0.2182219968,1.7795257291 C,4.9206389992,0.1999839175,3.0952748472 C,1.8925365825,0.1953733656,2.5777042275 C,1.3917426076,-0.9893198312,3.0663109692 C,0.4656715848,-0.9411591277,4.1130811778 C,0.0340702936,0.281329984,4.675512568 C,0.520912551,1.4719484054,4.2018978815 C,1.458847507,1.4351399817,3.143925586 C,2.1135521929,2.494951182,2.4743984607 C,2.0143130909,3.892046571,2.6716279235 C,2.7686357597,4.7120292236,1.8732670656 C,3.6180251712,4.1636845843,0.8857153012 C,3.7243526106,2.784161141,0.682491127 C,2.9738699613,1.9446928814,1.4731439694 H,0.7861905361,-0.0290872849,-1.3298143628 H,1.0629434573,1.5006091085,-0.5088256595 H,0.2433109497,0.1820135832,0.3289048675 H,3.1567520091,0.1020538954,-0.6417284072 H,2.3455069173,-1.2037186354,0.1834632868 H,4.93979385,0.0161014126,0.9498487413 H,4.1356045619,-1.3007442555,1.7648380167 H,5.1135827083,1.2721537586,3.129636635 H,5.8761604724,-0.3093927058,3.2128211321 H,4.3020347223,-0.0598196735,3.9542470406 H,1.6976368148,-1.942449005,2.6621958824 H,0.0659277913,-1.8642786865,4.5059204492 H,-0.6827345433,0.2661491174,5.4818076785 H,0.2002112363,2.4130550705,4.6214138946 H,1.3614552045,4.2963647284,3.4297731417 H,2.7211240823,5.7834309583,1.9910065756 H,4.200774174,4.8334935224,0.270973014 H,4.3844620397,2.4014818958,-0.0813593038 Version=AS64L-G09RevD.01 HF=-658.0623475 S2=0.796253 S2-1=0. S2A=0.751722 RMSD=6.586e-09 RMSF=4.034e-06 Dipole=-0.4699184,0.6519264,0.5674646 Quadrupole=-5.9793853,2.9401395,3.0392458,17.4049242,6.1644358,9.2455219 PG=C01 [X(C17H18)] @ f2-CR.log 1 1 GINC-TRESTLES-10-28 FOpt UBLYP 6-31G(d) C34H34(1+,2) 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,1.0697708084,-1.3181888598,0.6078793986 C,2.43674113,-1.5550934955,1.2430541283 C,2.7962076407,-0.6399480109,2.4416891606 C,4.2127715337,-1.0219016764,2.9417884676 C,4.7434031768,-0.2168735976,4.12444649 C,1.7593448465,-0.7273756781,3.5516657051 C,1.3805840537,-1.8132699867,4.2899993653 C,0.3622881595,-1.6904952788,5.2756200448 C,-0.2338487708,-0.4110894794,5.4712398065 C,0.1539598793,0.6856043296,4.7445035682 C,1.1535614339,0.5360119829,3.771509431 C,1.7365729309,1.4933315839,2.8684466314 C,1.4775701542,2.8589623283,2.7068904001 C,2.1927095123,3.555269227,1.749486358 C,3.1503328376,2.9010297033,0.9656248322 C,3.4096781011,1.5405451457,1.1249076472 C,2.7004436855,0.8334443722,2.0790634781 H,0.9182531672,-2.0119724302,-0.2185677475 H,0.9804032711,-0.3071155205,0.2117498436 H,0.2607071413,-1.4733581729,1.321519785 H,3.214785913,-1.4295067624,0.4877958677 H,2.5073041126,-2.5908888868,1.5811775385 H,4.8980308413,-0.92148667,2.0980395875 H,4.2015427338,-2.0832592419,3.1982377169 H,4.8182721573,0.8438949813,3.8871186669 H,5.7392546785,-0.5662662493,4.3956830947 H,4.1062730473,-0.321539146,5.0025295904 H,1.8266392367,-2.7755125361,4.0955357365 H,-0.9820646014,-0.2852287732,6.2359986125 H,-0.3020812625,1.6468775605,4.9268329082 H,0.7377921447,3.3595302972,3.3145848417 H,2.0142301583,4.6101225007,1.6030937179 H,3.6982466202,3.4624039894,0.222743257 H,4.1534570371,1.0566343936,0.5082231562 C,-2.0908368893,-2.997974424,10.3676951282 C,-3.2068501326,-3.1037646852,9.3324734286 C,-2.9982041023,-4.1565464377,8.2140941579 C,-4.2311912347,-4.1239366949,7.2752278414 C,-4.2087800683,-5.1058006688,6.107475387 C,-2.7519748203,-5.5457929366,8.7798409306 C,-3.5778133703,-6.3169182497,9.5777479194 C,-3.1377575119,-7.5767233136,9.9811920236 C,-1.8849941429,-8.0672607134,9.5945302292 C,-1.050630919,-7.30553208,8.7967298273 C,-1.4903835139,-6.0406188736,8.3908214957 C,-0.8438983575,-5.0486704817,7.5721686597 C,0.4063758621,-5.058886488,6.9356124628 C,0.7799840628,-3.9698770085,6.1900744533 C,-0.0591120957,-2.8254829402,6.0594806473 C,-1.3174201423,-2.8361113343,6.7228485133 C,-1.7013120281,-3.9251755088,7.4536448459 H,-2.3352628103,-2.2301240334,11.1011744111 H,-1.1396866026,-2.7263249196,9.9099996667 H,-1.9505804553,-3.9356228531,10.9046556093 H,-3.3532356021,-2.1335633748,8.8533342369 H,-4.1468945272,-3.3385653969,9.8352363014 H,-4.3325595337,-3.105815748,6.8940608378 H,-5.1160612354,-4.3079922611,7.8873170023 H,-3.3593055443,-4.9293789492,5.4477635032 H,-5.1157788289,-4.9978934219,5.5133244878 H,-4.1595273982,-6.1384792594,6.4514906008 H,-4.5492249,-5.9589413929,9.8875742271 H,-3.7752252438,-8.1873390795,10.6040735866 H,-1.5716094169,-9.0469817898,9.9230999264 H,-0.0830778952,-7.6800456631,8.495793103 H,1.0701314376,-5.9048089779,7.0320835853 H,1.7521276749,-3.9706283379,5.725891623 H,-1.9892772246,-1.9994936456,6.6148082537 Version=AS64L-G09RevD.01 HF=-1315.1662362 S2=0.791918 S2-1=0. S2A=0.751513 RMSD=3.650e-09 RMSF=5.471e-07 Dipole=0.0941261,0.0479138,0.1295709 Quadrupole=-52.9851783,-9.3288052,62.3139835,14.3555605,-28.2344131,-80.1889456 PG=C01 [X(C34H34)] @ f3-CR.log 1 1 GINC-TRESTLES-10-22 FOpt UBLYP 6-31G(d) C51H50(1+,2) 17-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,0.6045958502,-1.7652978398,0.9009122519 C,2.026921806,-1.9731043347,1.4127328283 C,2.5210117838,-0.9580469579,2.4742863027 C,3.9756755235,-1.328822602,2.8587472236 C,4.6403136647,-0.43284962,3.8998282703 C,1.6049936676,-0.916395906,3.6896053983 C,1.2894188891,-1.9289907312,4.5645196417 C,0.390328472,-1.6931375063,5.6284695869 C,-0.1589457215,-0.4007084446,5.7716971277 C,0.1669035087,0.6233462682,4.9041019641 C,1.0486163896,0.3663726119,3.8547861571 C,1.5529096157,1.2312590766,2.798016836 C,1.3053941451,2.5764772272,2.5322466311 C,1.9276329348,3.1629819462,1.4389243921 C,2.7817641465,2.4163220304,0.6260988745 C,3.028803006,1.0707434386,0.8929390941 C,2.4120920634,0.4777925536,1.9820157096 H,0.3567650188,-2.5288919569,0.1636865566 H,0.4892258543,-0.7929642823,0.4230807023 H,-0.1264348812,-1.8330542638,1.7063902485 H,2.7227863638,-1.9383745145,0.5719431302 H,2.1170633711,-2.9747697172,1.8390443063 H,4.5719401304,-1.324364487,1.9439128227 H,3.9755022771,-2.3614857019,3.2147596331 H,4.7026642578,0.5997745601,3.557947806 H,5.6547575439,-0.7784643777,4.0985194249 H,4.0962886146,-0.4420146852,4.8441460308 H,1.6984152293,-2.9169232713,4.4149775687 H,-0.8196423796,-0.1907305362,6.5981405132 H,-0.2557215738,1.6070880455,5.0471830003 H,0.6440428897,3.1552069428,3.1615510412 H,1.7503762439,4.2048107239,1.2143230963 H,3.2577732248,2.8881836766,-0.2216085459 H,3.6928331496,0.506184687,0.2530433478 C,-1.8887726567,-2.4499563154,10.8898644746 C,-3.0243514988,-2.7538396335,9.9170050143 C,-2.7838442742,-3.9337179018,8.9419910981 C,-4.0359365371,-4.0901994577,8.040431889 C,-3.9811907063,-5.2133656469,7.0091248537 C,-2.4539692879,-5.2227501588,9.6782156539 C,-3.2107107812,-5.9086155111,10.5916040325 C,-2.7287798446,-7.1167476035,11.1487910504 C,-1.4501084703,-7.5894886247,10.7467290439 C,-0.6788330001,-6.9049817226,9.8425623478 C,-1.1775257836,-5.7100384406,9.2946194703 C,-0.6077441327,-4.8114374502,8.3470963184 C,0.6251293489,-4.8480388198,7.6718940465 C,0.9282128476,-3.8387368822,6.7945119879 C,0.0354100953,-2.7573370719,6.5597635846 C,-1.2003349088,-2.7377138118,7.2499723835 C,-1.5176646649,-3.7458686471,8.1212349539 H,-2.1603187725,-1.6092970988,11.5275625371 H,-0.970331761,-2.1843017802,10.3668632327 H,-1.6742520324,-3.2998320716,11.5374071372 H,-3.2380760675,-1.8670101432,9.3175409521 H,-3.9370784988,-2.968242313,10.4760154026 H,-4.1992824699,-3.1374505342,7.5332189202 H,-4.8972649799,-4.2377860429,8.6945528891 H,-3.1578276681,-5.0779232655,6.3080889681 H,-4.905419815,-5.2328462336,6.4325192899 H,-3.8660533431,-6.1889993978,7.4808166389 H,-4.1923894759,-5.550909203,10.86122087 H,-1.0587398634,-8.4901222895,11.191619972 H,0.2974601119,-7.2754631974,9.5677070298 H,1.3279063067,-5.6491426858,7.8453010792 H,1.8853052725,-3.8482477647,6.2985322022 H,-1.9065329585,-1.9447012001,7.058711833 C,-5.9080887166,-11.9162574824,11.5765133847 C,-4.5629934368,-12.2737844435,12.201983586 C,-4.1543301821,-11.4502363425,13.449556249 C,-2.7761071376,-11.962333978,13.9388193984 C,-2.2040715366,-11.2654190178,15.1699150402 C,-5.2079572575,-11.5201083974,14.5452333815 C,-5.6730188555,-12.6291734626,15.2320117384 C,-6.6555179507,-12.4583013394,16.2058537714 C,-7.1686269486,-11.192288772,16.4911032841 C,-6.7075741907,-10.0755610216,15.8075421243 C,-5.7250023522,-10.2474365488,14.8350654152 C,-5.0637715512,-9.2766030732,13.9743764665 C,-5.2214374517,-7.8957154495,13.8640352737 C,-4.4623265948,-7.2065023669,12.937999573 C,-3.5235809673,-7.8655372602,12.1161580011 C,-3.3725738313,-9.263302017,12.2509948139 C,-4.1371552671,-9.9554997169,13.1607543066 H,-6.0975206168,-12.548939092,10.7094112332 H,-5.9328307141,-10.8794124797,11.2416955407 H,-6.7278208172,-12.0622827252,12.2792146885 H,-3.7742662268,-12.163105882,11.454505968 H,-4.5653960276,-13.3280044821,12.4866937442 H,-2.070461076,-11.8727966125,13.1097987324 H,-2.8716236682,-13.0314075861,14.1401183006 H,-2.0554313144,-10.1999041168,14.9956914045 H,-1.2373689931,-11.6968872924,15.4294255128 H,-2.8593814172,-11.3764478416,16.0332457952 H,-5.2858700552,-13.6166633549,15.0219872991 H,-7.025437699,-13.3174067127,16.7471221941 H,-7.9301866265,-11.0820195588,17.2495220117 H,-7.1055066914,-9.095199889,16.0281774312 H,-5.9198401375,-7.3635432121,14.4935346459 H,-4.5668572417,-6.1346310793,12.8741149694 H,-2.6844012582,-9.7944205245,11.6102445899 Version=AS64L-G09RevD.01 HF=-1972.2593166 S2=0.785719 S2-1=0. S2A=0.75113 RMSD=8.440e-09 RMSF=4.113e-07 Dipole=0.2701686,0.1926177,0.1125556 Quadrupole=-137.0890057,-15.7938568,152.8828626,48.0875963,-92.1545601,-211.4989466 PG=C01 [X(C51H50)] @ f4-CR.log 1 1 GINC-TRESTLES-10-15 FOpt UBLYP 6-31G(d) C68H66(1+,2) 18-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,0.4348671496,-1.9793460932,0.982415776 C,1.8636549429,-2.2543082587,1.4420254864 C,2.454626267,-1.2451509657,2.4584803279 C,3.8994064347,-1.6910087684,2.7962701347 C,4.653986468,-0.8117425983,3.7891670528 C,1.5904900527,-1.1241911595,3.706632353 C,1.2526099553,-2.1023403278,4.619401123 C,0.4195439481,-1.791706529,5.708957399 C,-0.0488543171,-0.4748983435,5.8466235495 C,0.2943672072,0.5133642881,4.9373020528 C,1.1143087384,0.1868681052,3.8623012914 C,1.6255047127,1.0015099434,2.760651162 C,1.4445452436,2.3495070473,2.4678608575 C,2.0567975772,2.8750641657,1.335918871 C,2.8360075418,2.0644076035,0.5120345686 C,3.0157966749,0.7136548048,0.8068501016 C,2.4085237956,0.1831944833,1.9332284753 H,0.1154158382,-2.7423187447,0.2723246347 H,0.3531291792,-1.0113103941,0.4890760009 H,-0.2641314952,-1.9904746945,1.8184001841 H,2.5247188453,-2.2777891894,0.5728669038 H,1.9151955747,-3.2499156573,1.8888499403 H,4.4600725214,-1.7425697792,1.8603185346 H,3.854293058,-2.7132831597,3.1788183923 H,4.7601626789,0.2077369067,3.4196723304 H,5.6546440534,-1.2097287471,3.9586018693 H,4.1462897671,-0.7686026178,4.7524926347 H,1.6001968077,-3.1166695542,4.4831733338 H,-0.6646558412,-0.2157814554,6.6949713124 H,-0.0693096141,1.5218677993,5.0741251191 H,0.8406553416,2.980699608,3.1049985689 H,1.9280579483,3.9200827607,1.0923601325 H,3.3056625695,2.4875213921,-0.3646539484 H,3.6226786441,0.0956351557,0.1591338337 C,-2.0451408446,-2.3482088226,10.9164012203 C,-3.1413010026,-2.7097147608,9.9183348309 C,-2.852833095,-3.9292291712,9.0069724118 C,-4.0664618372,-4.1338910132,8.0645427241 C,-3.962202783,-5.2984970577,7.0842709889 C,-2.545693218,-5.1818477636,9.8146421029 C,-3.3377270423,-5.8362783859,10.7192522484 C,-2.872654128,-7.0167838573,11.3542279698 C,-1.5692552938,-7.4839326617,11.0345943889 C,-0.7632778932,-6.8234475504,10.1396423977 C,-1.2489168855,-5.666098261,9.5150707136 C,-0.6442336461,-4.7965593259,8.5434045006 C,0.6105870565,-4.8452020652,7.9260687862 C,0.9389671867,-3.8677084356,7.0107655029 C,0.0427594932,-2.8256897345,6.6877424653 C,-1.2152973382,-2.793130955,7.3171994114 C,-1.5546352891,-3.7658847126,8.2311347621 H,-2.348251912,-1.4835545845,11.5062979473 H,-1.1119729934,-2.0953335659,10.4138596008 H,-1.8441533283,-3.1662163318,11.6079637976 H,-3.340607752,-1.8529076508,9.2717897028 H,-4.0718725173,-2.9072089094,10.4543724463 H,-4.215085241,-3.2051750092,7.5102452803 H,-4.954166905,-4.2602151674,8.6876160071 H,-3.1131940141,-5.182218547,6.4112566501 H,-4.8632004092,-5.3532894372,6.4738410456 H,-3.8547919228,-6.2520201154,7.6010830673 H,-4.3351193663,-5.4769860392,10.9192378212 H,-1.1816564687,-8.3572116156,11.5334217701 H,0.2304428004,-7.1905679001,9.9305914273 H,1.3174836384,-5.6265357548,8.1645483697 H,1.9156551634,-3.8829042766,6.5521195656 H,-1.9215183084,-2.0190408446,7.0557684519 C,-5.7681264624,-11.9667442642,11.8992771064 C,-4.477373851,-12.1845786627,12.6832780921 C,-4.2426777432,-11.2321653452,13.8834153308 C,-2.8914965596,-11.6030274434,14.5455634693 C,-2.4932383932,-10.7711728884,15.7612415975 C,-5.3944678333,-11.2773819238,14.8761938083 C,-5.859731052,-12.3480702508,15.6066207627 C,-6.9611937947,-12.1879177807,16.4680475609 C,-7.5719101443,-10.9181748436,16.5640338012 C,-7.1126474362,-9.8390802899,15.8398193857 C,-6.0150288242,-10.0157582379,14.9898051025 C,-5.3359104465,-9.0889698922,14.127694807 C,-5.5635711104,-7.727204749,13.8826841481 C,-4.7622647972,-7.0716380454,12.9803893933 C,-3.7022732234,-7.7322200167,12.3021163447 C,-3.4820668994,-9.1067222698,12.5769116746 C,-4.2857906814,-9.7699370326,13.4643698584 H,-5.8334934793,-12.6853897604,11.0827602783 H,-5.8124317051,-10.968212849,11.4647951281 H,-6.647776226,-12.1001814328,12.5283470769 H,-3.6221954357,-12.090166312,12.0109182283 H,-4.4523097335,-13.2074913195,13.0637289601 H,-2.1146641365,-11.5275446536,13.7819350248 H,-2.9384903703,-12.6569860539,14.8262900581 H,-2.3951287365,-9.7147053138,15.5121014968 H,-1.5319755733,-11.1104021076,16.1464073053 H,-3.2224211486,-10.8610513672,16.5659320462 H,-5.4035268084,-13.3212505845,15.5006378834 H,-8.3998843147,-10.7826688147,17.2426302151 H,-7.5902635111,-8.875057617,15.9370960523 H,-6.3493694832,-7.195164022,14.3980294673 H,-4.9219543929,-6.0185006936,12.8158999094 H,-2.7051693299,-9.6408805532,12.0526571226 C,-10.5553780759,-13.3572277916,20.8680177572 C,-11.3374734056,-13.7007852533,19.6036275656 C,-10.7330030008,-14.8171646737,18.7156050578 C,-11.6636859331,-15.0176604905,17.4930769464 C,-11.2321000785,-16.0867533126,16.4935646857 C,-10.5269591784,-16.1115061352,19.4904077499 C,-11.4693535526,-16.8979223606,20.1325512587 C,-11.0531760657,-18.0555919276,20.7885408683 C,-9.7082005448,-18.4217274029,20.8016858766 C,-8.7571825151,-17.6374403769,20.159331878 C,-9.1743899352,-16.4827388769,19.5049777356 C,-8.414409299,-15.48153823,18.7578249534 C,-7.0560473634,-15.3895307823,18.4724902265 C,-6.5965918713,-14.3171258892,17.7240946906 C,-7.4705883446,-13.3218343579,17.2570015108 C,-8.8401880693,-13.429351081,17.5581855424 C,-9.3041041792,-14.4991726647,18.2955696921 H,-11.0618587885,-12.5648767923,21.4194424119 H,-9.5495440875,-13.0087353391,20.6346602092 H,-10.4672332323,-14.2183543849,21.5297087482 H,-11.4448792787,-12.8040541393,18.9888960111 H,-12.3508219254,-14.0036269151,19.8764931205 H,-11.7550880035,-14.0577121323,16.9797567453 H,-12.6610279153,-15.2560088602,17.8692101136 H,-10.257236423,-15.8613820584,16.0617804012 H,-11.95088786,-16.1486459004,15.6763072906 H,-11.1738898118,-17.0697528738,16.9599185773 H,-12.5159540012,-16.6252599186,20.1300668917 H,-11.7810030098,-18.6757769511,21.2923375622 H,-9.4030801267,-19.3221808718,21.3155313169 H,-7.7146539207,-17.9234108953,20.1715955881 H,-6.3599071128,-16.1348543324,18.8304156942 H,-5.538769656,-14.2318656266,17.5249329139 H,-9.5303919703,-12.6871497534,17.1829831758 Version=AS64L-G09RevD.01 HF=-2629.3500675 S2=0.782631 S2-1=0. S2A=0.75093 RMSD=1.010e-09 RMSF=3.046e-07 Dipole=0.2533477,0.1511801,0.567988 Quadrupole=-212.1310935,-25.9996571,238.1307505,132.3592437,-211.1967948,-387.8481584 PG=C01 [X(C68H66)] @ f5-CR.log 1 1 GINC-TRESTLES-11-11 FOpt UBLYP 6-31G(d) C85H82(1+,2) 21-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,0.1103213267,-2.0998172657,0.9064163072 C,1.5589448697,-2.3064042847,1.3389676333 C,2.1286670994,-1.2542168522,2.3232343183 C,3.5970030526,-1.6348896305,2.6382953942 C,4.3351702052,-0.7072724347,3.5990530636 C,1.2863336894,-1.1432885707,3.587294659 C,1.0073170388,-2.117159173,4.5259583361 C,0.1901322269,-1.818508853,5.6287671685 C,-0.3268830658,-0.5203801917,5.753175545 C,-0.0467178745,0.4631996889,4.8157057126 C,0.7611947231,0.1495252855,3.7287342208 C,1.2154137436,0.9625235907,2.599302014 C,0.9735727648,2.2951680897,2.2832669036 C,1.5399658143,2.8219954229,1.1276522081 C,2.3343088857,2.0274432011,0.3032083465 C,2.5750122354,0.6914004784,0.6214331804 C,2.0137051701,0.1602573841,1.7711162762 H,-0.1922981215,-2.8885210727,0.2172876141 H,-0.0225587698,-1.145278616,0.3980857197 H,-0.5690113655,-2.1242575949,1.7581341385 H,2.2014456979,-2.3196175731,0.4556565464 H,1.6612795029,-3.2901636282,1.8029274858 H,4.1404710311,-1.6815099966,1.6919087441 H,3.6016534753,-2.6506774286,3.0404921932 H,4.3911271758,0.3087515499,3.209512729 H,5.3548534913,-1.0605246986,3.7539980657 H,3.8459578692,-0.6673147739,4.5719916829 H,1.3924607213,-3.1197652019,4.402689548 H,-0.9336571502,-0.2712422941,6.611328384 H,-0.448992299,1.4586259135,4.9417351057 H,0.3573984803,2.9143832499,2.9204749826 H,1.3630047292,3.855774272,0.8666133459 H,2.7679090742,2.4509222184,-0.5917474808 H,3.1929820514,0.0848057107,-0.0267829193 C,-2.2233151612,-2.3853958244,10.8564206536 C,-3.2965259783,-2.8446695338,9.8737195516 C,-2.9342358887,-4.0715544807,8.9992896554 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S2A=0.750805 RMSD=5.027e-09 RMSF=1.144e-06 Dipole=1.2468459,1.036621,0.9210141 Quadrupole=-425.8500088,40.5445194,385.3054894,381.0847601,-501.955359,-863.7543001 PG=C01 [X(C102H98)] @ f7-CR.log 1 1 GINC-TRESTLES-10-8 FOpt UBLYP 6-31G(d) C119H114(1+,2) 20-Mar-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,-0.4768406788,-2.5519406533,1.0850789142 C,0.9896152478,-2.7991846499,1.4266360402 C,1.6508966072,-1.7595049273,2.3657546722 C,3.1239343588,-2.1830839959,2.5904024788 C,3.9482154343,-1.2734071635,3.4967277728 C,0.8936969329,-1.6172349325,3.6798101876 C,0.6446544505,-2.5797812618,4.6401508876 C,-0.0877639316,-2.2534243528,5.7919436875 C,-0.5556081316,-0.9405045639,5.9408488843 C,-0.3100702569,0.0309942618,4.9795916325 C,0.4175036573,-0.3095636537,3.8457069235 C,0.8241828619,0.4849988284,2.6837125688 C,0.605047965,1.8227038436,2.374197178 C,1.1138302803,2.3269167503,1.1815613063 C,1.8294949745,1.5050123506,0.3137808992 C,2.0478826877,0.1634065106,0.6257985704 C,1.5440381768,-0.3447682265,1.8118479024 H,-0.8458014063,-3.3344341958,0.4215401246 H,-0.6135685787,-1.596042873,0.5802568848 H,-1.1007434971,-2.5522834881,1.9784495135 H,1.5739568156,-2.8366172127,0.5043108519 H,1.0916427192,-3.7831471485,1.8903065304 H,3.6059005711,-2.2514377891,1.6123656124 H,3.1231698172,-3.1962538307,2.9992705269 H,4.0092259437,-0.2613768072,3.0975531273 H,4.9648576837,-1.6560377044,3.5902853635 H,3.521719202,-1.2142009635,4.4977227383 H,0.9914460249,-3.5943977896,4.5000177983 H,-1.0995366122,-0.6717455816,6.8348631568 H,-0.6765056562,1.0379199541,5.1246481047 H,0.0502639228,2.464280748,3.0449443527 H,0.9527357859,3.3648325319,0.9261785347 H,2.2190207797,1.9105794544,-0.6093837337 H,2.6050505877,-0.4654926708,-0.0556447861 C,-2.2964488227,-2.7618833182,11.1269267186 C,-3.4076772085,-3.2198057495,10.1867951585 C,-3.0876734477,-4.4584650028,9.3134271451 C,-4.3274863936,-4.7620393193,8.4354414803 C,-4.2040157937,-5.9597818944,7.4982181578 C,-2.6808187468,-5.6596796814,10.157301321 C,-3.4130251277,-6.3205593562,11.1249792662 C,-2.8619193462,-7.4244342077,11.7945635095 C,-1.5643755146,-7.8354875074,11.4584930581 C,-0.8234448783,-7.1769439285,10.4866159672 C,-1.3840804268,-6.0847066042,9.8347437024 C,-0.8566182372,-5.2095308106,8.7874142011 C,0.3657647753,-5.2037008607,8.1257145557 C,0.6028456698,-4.2389553677,7.1559599032 C,-0.3613057703,-3.274816216,6.8295762482 C,-1.5904386566,-3.2969465892,7.5065704089 C,-1.8329358438,-4.2535076053,8.4743067298 H,-2.6195307072,-1.8888895145,11.6944910632 H,-1.3965571022,-2.4867605336,10.5775861438 H,-2.0294188377,-3.5416241442,11.8397502635 H,-3.6765098239,-2.3989789586,9.5179257003 H,-4.3049681553,-3.4425623643,10.7688433283 H,-4.5507002604,-3.8669558012,7.8503254017 H,-5.1813551985,-4.9098938852,9.1007426868 H,-3.387810989,-5.8289652664,6.7883180056 H,-5.1240497303,-6.0869071975,6.9272824721 H,-4.0250303744,-6.8822750629,8.0499245109 H,-4.4219966267,-6.0072636701,11.3551200929 H,-1.1205929045,-8.668113947,11.9847223743 H,0.1782057723,-7.5108539584,10.2538222307 H,1.1311550366,-5.9296583192,8.3628117848 H,1.5615230843,-4.2163888051,6.658288413 H,-2.352631153,-2.5746593594,7.2485832488 C,-6.1862500632,-12.1105419235,12.5156645692 C,-4.8170119669,-12.5057350305,13.0609574018 C,-4.3015145602,-11.6769171239,14.2642133851 C,-2.9095006477,-12.2246723275,14.6674886693 C,-2.2329760348,-11.5262889546,15.8434976299 C,-5.2803931378,-11.6996577942,15.4309759933 C,-5.7299982772,-12.7823127533,16.1576625459 C,-6.6564225301,-12.5965080832,17.2001163184 C,-7.1021245525,-11.2941609862,17.4821152387 C,-6.6481811874,-10.2019837773,16.7606468669 C,-5.7361251241,-10.4053054575,15.7295654051 C,-5.1007943174,-9.4666911468,14.8102356829 C,-5.2158043817,-8.0859237196,14.6864945325 C,-4.4830640251,-7.4363070973,13.7045201634 C,-3.634375181,-8.1395118789,12.8356999009 C,-3.5327774503,-9.5325609454,12.9739372662 C,-4.257908452,-10.1869526385,13.9514626297 H,-6.4550573223,-12.7518228235,11.676129077 H,-6.1934951571,-11.0800401372,12.1618155802 H,-6.9636068525,-12.211610172,13.2726997956 H,-4.0751442932,-12.4319495583,12.2627560447 H,-4.8357337054,-13.5559965037,13.3608900482 H,-2.2608233247,-12.1664300994,13.7906699383 H,-3.0199574166,-13.2880566138,14.8921512224 H,-2.0629617006,-10.4700106021,15.6371815846 H,-1.265143023,-11.9850524513,16.0464691246 H,-2.8317295693,-11.5990916506,16.7511037213 H,-5.3973276358,-13.779797793,15.9081987494 H,-7.789546314,-11.1329154136,18.2989263468 H,-6.9971560297,-9.2094626128,17.0076347973 H,-5.8567714429,-7.5182358493,15.3466500785 H,-4.5491245925,-6.3613601147,13.6224077103 H,-2.902562363,-10.0900525622,12.2951616237 C,-9.5669432301,-13.7887334355,22.0566662126 C,-10.5892317962,-13.9476269609,20.9350383359 C,-10.2696109098,-15.0323377265,19.8754633008 C,-11.40534491,-15.0361679619,18.820631685 C,-11.2642267452,-16.0516584632,17.6906421973 C,-10.0771607996,-16.4026596382,20.5080665377 C,-10.9662810047,-17.1420426255,21.2411415374 C,-10.598421235,-18.4206221356,21.7320688466 C,-9.291353231,-18.8994769881,21.4493795534 C,-8.3893789129,-18.1570865172,20.7261819783 C,-8.7779779435,-16.8996736833,20.2434167825 C,-8.0622751088,-15.9279824521,19.4627178964 C,-6.762055139,-15.9452108317,18.9453973249 C,-6.3232288389,-14.8616685195,18.2147322849 C,-7.1510990173,-13.7415795273,17.9810539331 C,-8.4561057309,-13.7417190262,18.5087669652 C,-8.9054830852,-14.82006977,19.237091646 H,-9.8871220671,-13.0071603408,22.7452297606 H,-8.5872774327,-13.5085863289,21.6705423035 H,-9.4525050744,-14.7081928644,22.6304850993 H,-10.7049392504,-12.9966510289,20.4113509575 H,-11.566758154,-14.1786218797,21.3633607519 H,-11.4677852772,-14.0309506353,18.3992927672 H,-12.3477756328,-15.2039522106,19.3459745507 H,-10.3560817916,-15.8851801775,17.1119437299 H,-12.1104501426,-15.9702590639,17.0089297385 H,-11.2410245061,-17.0738031419,18.0680299448 H,-11.9639551162,-16.7683556459,21.4114441433 H,-8.9796442043,-19.8530146411,21.8437254388 H,-7.3955641229,-18.5378414223,20.5433199121 H,-6.1055931309,-16.7852967285,19.1198265785 H,-5.3122828427,-14.8567618667,17.8374574983 H,-9.1110220054,-12.905692873,18.3126951697 C,-13.7376004336,-23.2438880092,21.3430492694 C,-12.515897484,-23.6333467277,22.1700588899 C,-12.3357485233,-22.8788236763,23.5118135666 C,-11.0571168142,-23.4128710445,24.2058461561 C,-10.7182758185,-22.7852349092,25.5547663893 C,-13.5612928486,-23.0056232689,24.4044219765 C,-14.1256088956,-24.1441020826,24.9353940226 C,-15.2804782567,-24.0515312377,25.7347771749 C,-15.8409926739,-22.7780473569,25.9755062546 C,-15.282711945,-21.6318226222,25.4509735083 C,-14.1338914525,-21.7425380942,24.6601906418 C,-13.3523973279,-20.7382744065,23.9915920063 C,-13.5042706926,-19.3462958299,23.9326338149 C,-12.6089613103,-18.6107107875,23.1943619241 C,-11.5290750263,-19.2217547432,22.5032332029 C,-11.3880833537,-20.6304069116,22.5875600326 C,-12.2847536691,-21.3711563401,23.3105848929 H,-13.7664920333,-23.827894299,20.4235032011 H,-13.7167508823,-22.1903441423,21.0648297047 H,-14.6650084609,-23.4315934907,21.8833818898 H,-11.6112332624,-23.4796716905,21.578139812 H,-12.5544321466,-24.7012214224,22.3934135419 H,-10.2208637405,-23.2721473014,23.5180164994 H,-11.1715459137,-24.491961039,24.3262202288 H,-10.5558264834,-21.7109222887,25.469847772 H,-9.8051963827,-23.2271220207,25.9529490528 H,-11.5108127812,-22.9492536623,26.2843460943 H,-13.7048738375,-25.1147006992,24.7176559268 H,-16.7100269139,-22.6966464328,26.6099752796 H,-15.7235843794,-20.6675984812,25.6585507495 H,-14.3054120422,-18.8534024802,24.4629597592 H,-12.7118071351,-17.5379165331,23.1749644871 H,-10.5963459795,-21.1235143666,22.0453082237 C,-19.2240831231,-25.6336726717,29.6818284078 C,-19.9277648389,-25.7501182135,28.3328801434 C,-19.3147464821,-26.7635160558,27.3343858217 C,-20.1660216108,-26.740747944,26.0398982008 C,-19.7163428748,-27.6840233114,24.9280490672 C,-19.2208688202,-28.1625356444,27.9285911813 C,-20.2408979881,-28.9730284446,28.3891121305 C,-19.9517339916,-30.2481030978,28.8993119976 C,-18.6152401103,-30.6749751753,28.927811557 C,-17.5860258844,-29.8680095165,28.4660481171 C,-17.8912042045,-28.6065678544,27.9656046258 C,-17.036938626,-27.5556025491,27.4209865362 C,-15.6589606483,-27.4986142472,27.2356326757 C,-15.1012549557,-26.356939205,26.6825423715 C,-15.8945836739,-25.2578604857,26.3131798843 C,-17.2854949859,-25.3325916243,26.5098817522 C,-17.8470953263,-26.4690829215,27.053276677 H,-19.7292445385,-24.896993068,30.3067136019 H,-18.1877096513,-25.3168750238,29.5670174175 H,-19.2278463449,-26.5822798522,30.2178274161 H,-19.9465206701,-24.771283058,27.8481756133 H,-20.971825397,-26.0287103594,28.4923647767 H,-20.1754514475,-25.7153294587,25.6634015555 H,-21.197453657,-26.9720191518,26.3148430653 H,-18.7036332707,-27.4575372395,24.5953311102 H,-20.377557047,-27.5903905154,24.0664475615 H,-19.7390612529,-28.7239510901,25.252421439 H,-21.2684091445,-28.6409953488,28.3386639031 H,-18.379419648,-31.6445616886,29.341374866 H,-16.5642718927,-30.2185932121,28.507916384 H,-15.0236328151,-28.3243616463,27.5231095422 H,-14.029417511,-26.3021275405,26.5642872007 H,-17.9143673829,-24.5084240525,26.2046232366 C,-23.2929253202,-34.66752515,27.2210639534 C,-22.2015590674,-35.2991719782,28.080247255 C,-22.146633171,-34.8325174793,29.5564658646 C,-20.9815637407,-35.5789528274,30.2531478796 C,-20.7672593773,-35.2520158007,31.7281089892 C,-23.4726597957,-35.0541418213,30.2720110814 C,-24.1479504697,-36.2419572884,30.4999330099 C,-25.3623737073,-36.2126569505,31.1848043718 C,-25.8931508945,-35.0060013856,31.6356977349 C,-25.2201747232,-33.8096600801,31.409878818 C,-24.0093265105,-33.8409830144,30.7269719011 C,-23.0933343907,-32.761656105,30.3497819209 C,-23.1610295845,-31.3889370916,30.5554020497 C,-22.1345989811,-30.5841004563,30.0798693304 C,-21.0353148669,-31.125105433,29.398637276 C,-20.9833374201,-32.5135799504,29.1998165374 C,-22.0016734475,-33.3205520909,29.6710013963 H,-23.2479404565,-35.061987073,26.2056595347 H,-23.1793050358,-33.5853725993,27.1624917483 H,-24.2857116179,-34.8801259208,27.6166129398 H,-21.2263744026,-35.1015162867,27.6290415358 H,-22.3224000159,-36.3849217339,28.0772182033 H,-20.0656340369,-35.3632401691,29.6980305514 H,-21.1573359374,-36.651467065,30.1425908881 H,-20.5466415416,-34.1950770325,31.8752661496 H,-19.9278646144,-35.8251070509,32.1226440967 H,-21.6463344277,-35.4974157195,32.323267847 H,-23.7455114014,-37.1847606572,30.1544042817 H,-25.8966644303,-37.1343947248,31.3673875804 H,-26.8354845078,-34.9995242199,32.1651803381 H,-25.6358189582,-32.8753418778,31.7614638013 H,-23.9928918129,-30.945326539,31.0847263233 H,-22.1729948872,-29.5196693917,30.2606884035 H,-20.1538997095,-32.9428076521,28.6548751592 Version=AS64L-G09RevD.01 HF=-4600.6198034 S2=0.780317 S2-1=0. S2A=0.750806 RMSD=4.448e-09 RMSF=1.138e-07 Dipole=-2.4310578,-4.5879778,6.1175178 Quadrupole=-695.6871502,197.1881161,498.499034,819.0583182,-944.846019,-1545.3614267 PG=C01 [X(C119H114)] @ f8-CR.log 1 1 GINC-TRESTLES-8-30 FOpt UBLYP 6-31G(d) C136H130(1+,2) 06-Apr-2014 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) SCRF(PCM,solvent=Dichloromethane) nosym scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,-0.1336721432,-2.8675619546,1.0715422026 C,1.3169585696,-2.969462336,1.5335847925 C,1.8154613229,-1.8290992996,2.4559263845 C,3.29718802,-2.1098113911,2.8105484961 C,3.970478762,-1.0865951326,3.7205436581 C,0.9502977683,-1.6849143293,3.7015394134 C,0.7074177361,-2.614448086,4.694768489 C,-0.1354455097,-2.2929446918,5.7703242329 C,-0.7183132344,-1.0185338108,5.8100284343 C,-0.4799988203,-0.0802820728,4.8149901219 C,0.3572883738,-0.4155727716,3.7574003398 C,0.7831865176,0.3471922801,2.5836839097 C,0.4795253279,1.6386290706,2.1689868125 C,1.0319681166,2.1147469578,0.987649591 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C,2.7766940397,4.9025860892,-6.3136902823 H,0.7695215604,6.0343167789,-4.329615592 H,1.9150130636,5.46709707,-6.6440720755 C,0.3550185877,3.420736958,-4.741817706 H,-0.4082414498,3.349048151,-3.9634492354 H,0.9067293003,1.3178847138,-4.6515034333 C,0.5560102638,2.0490824476,-5.3793192289 H,-0.0389697644,4.1126937597,-5.4898440355 H,1.2809516911,2.0887022612,-6.1918369821 H,-0.3852269723,1.6836400901,-5.790704774 H,4.3692380767,0.9008747004,-0.7812993163 H,3.9645960437,5.4295451904,-8.0221340706 Version=AS64L-G09RevD.01 HF=-5257.7095552 S2=0.780261 S2-1=0. S2A=0.750803 RMSD=5.891e-09 RMSF=6.866e-08 Dipole=1.5065775,0.4803486,3.767497 Quadrupole=-482.9640263,62.0987402,420.8652861,415.2135734,-545.149893,-959.6958491 PG=C01 [X(C136H130)] @ f9-CR.log 1 1 GINC-HPC-CN10 FOpt UBLYP 6-31G(d) C153H146(1+,2) 19-Jul-2016 0 #P BLYP IOP(3/76=0600004000)/6-31G(d) Opt(tight) scrf(check) guess(read) geom(allcheck) scf(fermi,xqc,maxcyc=200) int(grid=ultrafine) Title 1,2 C,16.0367677897,-1.7241570235,1.1617868322 C,16.265890524,-0.5957960068,2.1629927042 C,16.5261942701,0.8067047084,1.5568340984 C,16.7360569964,1.8103659744,2.7188908585 C,17.0138904994,3.2546054261,2.3120908883 C,15.4016280082,1.2412618675,0.6277394631 C,14.0765963443,1.4375733165,0.9151672235 C,13.1743150034,1.8263551861,-0.1071026044 C,13.6833377387,2.0114836142,-1.4190853306 C,15.0141038187,1.8293234881,-1.7115144035 C,15.8857533919,1.437529657,-0.6873663783 C,17.2993967746,1.1665459519,-0.7047296097 C,18.2280742623,1.21433177,-1.7490714829 C,19.5436012702,0.8952226875,-1.4839921317 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