29 TEMPO E = -483.662178845052 C -4.167653 -2.516197 1.766707 C -4.649833 -1.058572 1.854325 C -2.716432 -2.695901 2.206602 C -1.819456 -1.861053 1.295367 H -2.588876 -2.400172 3.254964 H -2.435084 -3.752501 2.138994 N -3.622155 -0.141915 1.245268 C -2.135385 -0.356953 1.348575 H -1.944840 -2.208757 0.261527 H -0.761782 -1.986044 1.553696 O -4.005651 1.069768 1.019628 H -4.266431 -2.855846 0.727299 H -4.846725 -3.126133 2.373237 C -5.944054 -0.896210 1.047723 H -5.767274 -1.117234 -0.009654 H -6.337840 0.118166 1.137314 H -6.688400 -1.600488 1.433329 C -4.898061 -0.632445 3.314402 H -4.035901 -0.839972 3.953177 H -5.758031 -1.184044 3.708327 H -5.118058 0.438096 3.353793 C -1.486415 0.346995 0.150420 H -1.895144 -0.039533 -0.788584 H -0.409227 0.152188 0.170296 H -1.651529 1.425418 0.192166 C -1.626892 0.280880 2.656119 H -1.971413 -0.264774 3.538200 H -1.975355 1.315410 2.721783 H -0.531943 0.276593 2.655782 -------------------------------------------------------------------------------------------- 30 TEMPOH E = -484.276005330218 C -4.18235812825300 -2.53274963673952 1.76806368567526 C -4.64086804559059 -1.06412229284313 1.86299991109476 C -2.71736223564821 -2.72170495509472 2.15909162097425 C -1.84111517270458 -1.84409774944442 1.26649947661892 H -2.56673000086206 -2.46553956787852 3.21492183084778 H -2.43173182963327 -3.77410177312242 2.04728922912627 N -3.67890973521554 -0.26292219513296 1.04690564748623 C -2.21689153488311 -0.35114930077765 1.34429677549191 H -1.95010405028212 -2.17363212016594 0.22456770276465 H -0.78141269665353 -1.94018367171616 1.53093004591291 O -4.06508828465052 1.14884958377161 1.18539651926703 H -4.32193444043110 -2.87163255635329 0.73279767233378 H -4.84413949725775 -3.13513616611862 2.40155251478091 C -6.00929820447609 -0.93203393934173 1.17564006887985 H -5.92248776018120 -1.17828600160280 0.11204234569633 H -6.39938305687439 0.08526047989847 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1.82956795109086 C -2.70659182037361 -2.72485664137148 2.21407714081314 C -1.81425094283366 -1.87960640486457 1.30781745568616 H -2.57696574195739 -2.43308158261434 3.26400925175921 H -2.42572939447278 -3.78189027471350 2.14337551600959 N -3.62848533917044 -0.10453760194601 1.26644319520595 C -2.19273732580759 -0.38166418746601 1.34679631477724 H -1.91890629279579 -2.23874438983255 0.27491573149325 H -0.75642588752829 -1.97991401241449 1.57866203170454 H -4.26784266581574 -2.89450768890402 0.74751284938812 H -4.84437394807791 -3.12075319353926 2.40114121574637 C -5.89478836860485 -0.86791821052935 1.02871923445390 H -5.72772285044377 -1.10953427510131 -0.02628478217542 H -6.24247789832252 0.16799668692183 1.09876707739195 H -6.67581130650806 -1.53049741045057 1.41885066765350 C -4.86470195583915 -0.62437739222178 3.29728058015064 H -4.01527224876991 -0.84836457692596 3.94669436905420 H -5.73942424549763 -1.17095630847795 3.66650287373900 H -5.07129523792842 0.44870988324837 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-1.28552156291296 4.87414712798295 0.13078725875481 H -0.98897340017328 3.45342696687722 1.14923055611633 H -2.64731680161733 3.87907125223934 0.67155404341099 H -2.18465697717718 2.92278576136900 -2.97996317417588 H -2.04173928933127 4.56403596922516 -2.30784526084393 H -3.38394238987864 3.52261630338534 -1.81096901419182 H -2.53339148381427 -1.99548174765385 2.33235801670502 H -0.92971925743340 -1.28535838697833 2.61687997209734 H -1.12097412400173 -3.04836296405143 2.52496517348854 H -1.70516000009025 -3.16736448164501 -1.20456948716799 H -2.99377423131432 -3.16624389712181 0.02153677843507 H -1.55028687653054 -4.16391696396293 0.26087150312907 C 2.13677718598920 2.21147739323606 -0.15337214561764 C 3.60519249146255 0.26101581723670 -1.75058814317357 O 4.68562783465477 0.19446777444039 -2.16777521354163 -------------------------------------------------------------------------------------------- 70 TS{3+TEMPO} E = -1884.61397754365 C -11.28342412665231 -10.04144929769505 -0.55077957094423 C -11.49075045581520 -11.50091473373213 -0.98127428301675 N -9.88734486445274 -9.67516450521395 -0.88500511755801 H -11.42431071037557 -9.95691734476017 0.53203694108486 H -11.97631882698614 -9.35927004421687 -1.04632752368119 N -10.17759682244897 -12.15019768614393 -0.81516990671036 H -11.81505954439230 -11.57371296088641 -2.02725502118427 H -12.24209417369738 -11.98402732951934 -0.34906008958969 P -8.91581526016298 -11.02691990159410 -0.57617100385263 H -8.93696206628310 -10.89632169665746 1.15393883466973 C -9.63796966831766 -8.69991824279693 -1.96807685959845 C -10.35952532010559 -9.07430118173870 -3.26926633963215 H -8.55777187706442 -8.73777745468657 -2.14144222234938 C -10.00011170709395 -7.28901567528938 -1.49815852570005 C -10.08586287653436 -13.56039914986381 -0.40367273816863 C -10.59920729787870 -13.79356654184814 1.02553036053435 H -9.01575046681188 -13.80393800248021 -0.43108790260382 C -10.81819385784302 -14.45523746209652 -1.40976250504660 W 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-------------------------------------------------------------------------------------------- 40 3' E = -1400.359184639935 C -3.05166201382496 1.11428388290204 -0.32370261610268 C -2.95812910263328 -0.41296218358601 -0.32218191802604 N -1.69798382321705 1.57509872200608 -0.69014686599522 H -3.34389170913234 1.48422514203157 0.66941992679106 H -3.77780410345724 1.46604921801177 -1.06020677362966 N -1.59785611695670 -0.72090903435265 0.14533980163093 H -3.10480716530946 -0.81570130638572 -1.33324809268392 H -3.70511102328998 -0.85270062373452 0.34454452241165 P -0.53385846128454 0.57237126556731 0.03671848104867 C -1.42449185499871 3.02431671738493 -0.81486160248834 C -2.23572276393050 3.61797762535780 -1.96851890322947 H -0.36102911408207 3.08902126703620 -1.07527618799109 C -1.64699772213803 3.78587341248592 0.49888033080483 C -1.25224622478544 -2.00965399759501 0.76586924791926 C -1.73533574395917 -2.06728602923852 2.22153233399137 H -0.15588967130542 -2.05573739613070 0.76030228623673 C -1.79495753340238 -3.17796766937494 -0.06255273125278 W 1.75064149793546 0.36736365647525 -1.07192559954312 C 0.87674549631944 1.19664661773348 -2.74147408940269 C 1.23616640603562 -1.49542876678978 -1.77861738376370 C 2.52011295756481 -0.49752706222270 0.63498688761251 O 0.36659148183839 1.64729352366102 -3.67690257341923 O 2.52253778434274 3.29496200770980 0.02460202662427 O 0.95082780875725 -2.53733314006460 -2.19346662045429 O 2.95078128777573 -0.99062868781508 1.59004645735710 H -1.33893402538711 4.82967317907701 0.38108346724311 H -1.05840838996891 3.33851588837756 1.30716212566859 H -2.70325291628862 3.77462439651905 0.78829826358920 H -2.06687640468270 3.05470951109951 -2.89039409844530 H -1.93437682729534 4.65737938835507 -2.13104003884091 H -3.30726407844550 3.61058163735906 -1.74159779193421 H -2.82769019802049 -1.99497731945469 2.26991861824520 H -1.30444699146230 -1.24402536931977 2.79930869536805 H -1.43595261214925 -3.01508728401536 2.68101022304661 H -1.45621591500487 -3.11669156552655 -1.09983818263170 H -2.89030015543591 -3.18788747254340 -0.05053940918827 H -1.44443690551424 -4.12209812631701 0.36503155898818 C 2.23863149246613 2.24236886458717 -0.36570698076579 C 3.53084705363384 0.24011442621205 -2.01259647648421 O 4.54004674270780 0.16350329555598 -2.58538985154282 -------------------------------------------------------------------------------------------- 69 TS{3'+TEMPO} E = -1884.0452585654 C -3.21199000000000 1.53452000000000 1.38165000000000 C -3.28855000000000 0.00423000000000 1.31088000000000 N -1.80452000000000 1.89026000000000 1.10892000000000 H -3.49962000000000 1.90479000000000 2.37127000000000 H -3.86062000000000 1.99348000000000 0.63277000000000 N -1.91674000000000 -0.48948000000000 1.55524000000000 H -3.62608000000000 -0.33252000000000 0.32401000000000 H -3.96775000000000 -0.38605000000000 2.07086000000000 P -0.74878000000000 0.64193000000000 1.27401000000000 C -1.43013000000000 3.24520000000000 0.63041000000000 C 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-5.21339490447794 -10.77043233193277 2.88878576402726 C -7.39140255115883 -12.46279400185605 3.24512220406795 H -7.60683771014722 -12.63148466544880 2.18823757122188 H -8.18543627534362 -12.92242869686262 3.84117010288756 H -6.44315715547794 -12.95351693034044 3.48372617561858 C -6.84262675649259 -10.85760362472003 5.05508791024073 H -6.51324607951614 -9.85708452025627 5.33461220284616 H -6.00674570956547 -11.54142368608748 5.23253755089373 H -7.67466536907650 -11.14848464983566 5.70247440257778 C -10.01752189005628 -8.38845011054845 2.71858692884107 H -10.11971477686407 -8.68827336798161 1.67537657443230 H -10.10033469578605 -7.29873655010543 2.77624844200673 H -10.83483290717734 -8.83371643798564 3.29376422514821 C -8.54869276228559 -8.20689583231085 4.71066846876584 H -7.54096080947843 -8.25585003402489 5.12277089701933 H -9.23134888448547 -8.72803881467741 5.38778996496238 H -8.83661025378207 -7.15194977745525 4.66859873285482 O -5.54132580303149 -8.43034782284222 -0.66946039289743 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-12.00397827097592 -3.19725331102780 C -5.51205568327556 -12.28889730392259 -0.19757136933040 C -10.91511460647555 -12.22245842832037 -1.36808748313277 C -10.55395026308575 -12.63049191129716 -2.79366339225132 H -11.42664529052365 -12.54660104424178 -3.44727713084009 O -9.72492432163381 -12.47607540185169 -0.51710946599242 O -4.90030654383422 -12.86669637535163 0.59646528317242 C -7.12808374852685 -13.16915893151921 -2.37001144274343 C -12.03481613038780 -13.09153970062495 -0.81419487825413 H -12.96946714801286 -12.87139563883961 -1.34003940698565 H -12.17848681162425 -12.91868376515117 0.25387383339990 H -10.21980050462067 -13.67018516593665 -2.79275132179727 O -7.44180557730192 -14.21991488830379 -2.73336499365201 H -11.79043116608930 -14.14532079891592 -0.97273855164592 -------------------------------------------------------------------------------------------- 32 6b' E = -1361.536211289249 C -3.30139523131459 1.34852371536370 0.15597113621293 C -3.08255756832744 -0.13664963933125 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-0.72540935052974 5.70341904223604 H 1.30735111220546 0.29008641446353 6.35011963520323 C -0.61423100100553 1.28588325198878 6.18978771807207 H -1.61476174247967 0.96691667859884 5.87487739822963 H -0.61509481965152 1.30646012635030 7.28479619536689 C -0.32532596359136 2.67210719598253 5.62434735365699 H -1.00265677218506 3.42320854210731 6.04498116341254 H 0.69251873654218 2.97618195778073 5.89253181709310 C -0.50503719275398 2.69867395182833 4.08662354705403 C -1.98815012988782 2.93280641904423 3.76763018175466 C 0.31670786495019 3.84609256074744 3.47907064284116 N -0.15928110282565 1.31783222613597 3.56183885281144 H 0.05706845488473 4.76669288126717 4.01351873442884 H 0.07894456783567 3.98546462428290 2.42272989671673 H 1.39135583495237 3.68539852290533 3.57488634108683 H -2.28209641163812 3.92926636734773 4.11515621488205 H -2.61526073550843 2.19020454459945 4.27152059040278 H -2.16895152495021 2.86731271187385 2.69391924068450 H 1.85943860494231 -1.35597889991032 4.15133883458252 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