Asym-DiDiKTa, PBE0/6-31G(d,p) O 6.78616800 -1.00452300 -1.01749600 O 0.85396800 2.31587900 1.17822200 N 2.86971800 -1.09533000 0.14720500 C 3.53733100 0.12289000 0.11075100 C 5.65233000 -1.03014300 -0.55655200 C 4.89808000 0.18936000 -0.23160800 C 1.46517700 -1.09513900 0.08377200 C 3.56277100 2.53278400 0.38978200 H 2.98619800 3.41464600 0.65497000 C 4.97011400 -2.27981200 -0.18333500 C 5.55085300 1.42195800 -0.27129700 H 6.59451800 1.38898300 -0.56503200 C 2.86940900 1.32538200 0.41729200 C 1.44328600 1.32837300 0.75868400 C 3.62717300 -2.28126100 0.23463700 C 0.73325200 -2.19066200 -0.36426400 H 1.20015200 -3.10729800 -0.70308500 C 5.71861500 -3.46097100 -0.13668500 H 6.74688200 -3.40244800 -0.47931900 C 4.91165300 2.61887400 0.04230000 C 0.74671600 0.06511700 0.44209700 C 3.86279400 -4.60760900 0.84558300 H 3.43189600 -5.50040300 1.28816700 C 5.61275700 3.97418000 0.01260300 C 5.16977800 -4.63022500 0.35231600 H 5.75363400 -5.54404400 0.38579400 C 3.10014000 -3.45248600 0.79782300 H 2.10417100 -3.45553400 1.22183200 C 5.52809400 4.61611700 1.40506800 H 4.49140300 4.76473300 1.72124400 H 6.02225600 3.99017700 2.15457500 H 6.01927900 5.59498600 1.39929300 C 7.08565200 3.84552800 -0.37695200 H 7.63992100 3.22109500 0.33115300 H 7.20602000 3.41969000 -1.37823500 H 7.55057600 4.83608100 -0.37995000 C 4.91144800 4.87799300 -1.01209200 H 3.85723400 5.03072400 -0.76238800 H 5.39396200 5.86072600 -1.04215200 H 4.96077100 4.44204100 -2.01479200 O -6.68880700 -1.07814900 1.09088800 O -0.76742100 -4.40814700 -1.15330300 N -2.77954300 -1.00429500 -0.09950900 C -3.45043400 -2.21970200 -0.07062400 C -5.55858100 -1.05235000 0.62184000 C -4.81464700 -2.27505000 0.27892500 C -1.37520300 -1.00480100 -0.03929200 C -3.47791000 -4.62950000 -0.37280300 H -2.91867200 -5.51981300 -0.64366000 C -4.87071700 0.19587500 0.25660900 C -5.47368700 -3.50280700 0.30869400 H -6.51851700 -3.48839500 0.60392000 C -2.78155600 -3.41994800 -0.38850000 C -1.35478400 -3.42241800 -0.72725300 C -3.53299000 0.18674000 -0.17455200 C -0.64292800 0.09193700 0.40610700 H -1.10988600 1.00948000 0.74192000 C -5.60807000 1.38011800 0.22828900 H -6.63134100 1.30833900 0.58531400 C -4.81901500 -4.68214700 -0.02303200 C -0.65671500 -2.16336700 -0.40097400 C -3.77659000 2.51965500 -0.76017500 H -3.33058800 3.40263800 -1.20379900 C -5.08077200 2.57317400 -0.25083400 C -3.01719000 1.35966300 -0.73407400 H -2.02739300 1.37006600 -1.17270600 H -5.34739600 -5.62934700 -0.00558700 C -5.91984600 3.84803400 -0.23548200 C -6.30904300 4.16786300 1.21560800 H -6.91905100 5.07683800 1.25268700 H -6.88799900 3.35615300 1.66545900 H -5.41915900 4.32772400 1.83244900 C -5.15999800 5.04493200 -0.80948300 H -4.24678100 5.25695300 -0.24364300 H -4.88934900 4.89092100 -1.85940000 H -5.79255200 5.93646200 -0.76113800 C -7.19007300 3.63083100 -1.07087000 H -6.93858300 3.39548100 -2.10979000 H -7.79803400 2.81087500 -0.67800900 H -7.80611100 4.53647800 -1.06474700 Asym-DiDiKTa, SCS-CC2/cc-pVDZ O 6.81815146 -1.01903134 -1.12792861 O 0.87811355 2.31464034 1.28797403 N 2.89600769 -1.10929204 0.15281845 C 3.57023295 0.12019732 0.11447003 C 5.68646199 -1.04428156 -0.61960200 C 4.93828685 0.18599469 -0.25503698 C 1.48031726 -1.10851733 0.09490106 C 3.60095752 2.55002843 0.42261894 H 3.02853643 3.43774761 0.71187569 C 5.00873728 -2.30470080 -0.21648218 C 5.60120994 1.43051745 -0.29343249 H 6.64727218 1.40145186 -0.61011015 C 2.89967330 1.33037065 0.44617897 C 1.46553311 1.32605310 0.82109682 C 3.66099056 -2.30562210 0.22693184 C 0.74276853 -2.21340873 -0.37101146 H 1.21984299 -3.13049830 -0.72285030 C 5.76596875 -3.49980634 -0.17448826 H 6.79694256 -3.45165598 -0.53864582 C 4.96036307 2.63722785 0.04986384 C 0.75816389 0.06189575 0.46893148 C 3.90248218 -4.65382127 0.85468476 H 3.47509959 -5.55178532 1.31381217 C 5.66389946 4.00053555 0.03168555 C 5.21738022 -4.67778189 0.33624557 H 5.80717261 -5.59939540 0.36664257 C 3.13239117 -3.48588104 0.81085989 H 2.13507991 -3.48275308 1.25549631 C 5.61677199 4.61126642 1.44981813 H 4.57899032 4.75935297 1.79508300 H 6.12928915 3.95504113 2.17548154 H 6.11981159 5.59548001 1.45669320 C 7.13537522 3.88280208 -0.40368604 H 7.71319339 3.24081377 0.28359085 H 7.22686256 3.47120855 -1.42378737 H 7.59953194 4.88458488 -0.40066444 C 4.93095880 4.93417461 -0.95695408 H 3.87838186 5.09055231 -0.66400791 H 5.42526486 5.92244223 -0.98436017 H 4.94442213 4.51149376 -1.97731789 O -6.72066484 -1.07478333 1.19629196 O -0.78721466 -4.43322156 -1.23606280 N -2.80010120 -1.01308815 -0.09024113 C -3.47906471 -2.24007556 -0.05594991 C -5.59051316 -1.05399831 0.68508186 C -4.85155099 -2.29092632 0.31678296 C -1.38491613 -1.01523872 -0.03314290 C -3.51074232 -4.67135291 -0.37052197 H -2.95893851 -5.57288732 -0.65589139 C -4.90488465 0.20117731 0.28216260 C -5.52010401 -3.53039914 0.35295699 H -6.56935613 -3.52379871 0.66567852 C -2.80676512 -3.44935829 -0.39123926 C -1.37209311 -3.44540798 -0.76515432 C -3.55915780 0.18767059 -0.16463180 C -0.64722611 0.09087455 0.43058094 H -1.12477206 1.00879811 0.77940982 C -5.65237345 1.39769629 0.24159746 H -6.67990337 1.33270486 0.61392181 C -4.86200912 -4.72106806 0.00344706 C -0.66298554 -2.18446485 -0.40842323 C -3.80670110 2.53904060 -0.78673893 H -3.35593998 3.42013712 -1.25145392 C -5.12468848 2.59709293 -0.26629945 C -3.03862678 1.36694315 -0.74769411 H -2.04349574 1.37025051 -1.19797580 H -5.39604951 -5.67621288 0.02539151 C -5.97811856 3.87278211 -0.27025347 C -6.37911426 4.21158043 1.18266723 H -6.99658526 5.12822814 1.20343109 H -6.96511774 3.39686285 1.64148031 H -5.48344366 4.38223269 1.80603009 C -5.22055370 5.07572212 -0.86052000 H -4.30437008 5.30132890 -0.28721360 H -4.94124918 4.90522703 -1.91500780 H -5.86818886 5.96926172 -0.82609119 C -7.24991934 3.63193079 -1.11339158 H -6.98633774 3.37525019 -2.15488384 H -7.85994641 2.80966660 -0.70191234 H -7.87488720 4.54361005 -1.12820695 Sym-DiDiKTa, PBE0/6-31G(d,p) O 0.03783800 6.64713300 -1.51712100 O 3.09854400 1.01587600 1.63955200 N 0.41242400 2.60992200 -1.00629300 C 1.22641800 3.46364500 -0.27146600 C 0.24285500 5.44276800 -1.43896200 C 1.16593200 4.85469700 -0.45724100 C 0.19341400 1.30805000 -0.52338500 C 2.95565300 3.83161000 1.38993500 H 3.64521000 3.36771100 2.08956000 C -0.32989200 4.47229700 -2.38585000 C 1.98477500 5.69775200 0.29510400 H 1.86127400 6.75897600 0.10741000 C 2.13631700 2.95861400 0.67879500 C 2.22797200 1.51869800 0.94132300 C -0.16922100 3.08766400 -2.19834700 C -0.92518600 0.55639100 -0.87090200 H -1.70108100 0.93088200 -1.52733200 C -0.94003800 4.95425000 -3.54900400 H -1.04475800 6.03108600 -3.63631400 C 2.90134100 5.21654000 1.22691900 C 1.10699600 0.73396400 0.38544500 C -1.11901900 2.72157800 -4.39022700 H -1.38543600 2.03054800 -5.18401900 C 3.81669500 6.12207200 2.04576300 C -1.35660000 4.08995800 -4.54250300 H -1.82969800 4.46839400 -5.44251800 C -0.52805000 2.22192100 -3.24162600 H -0.32280900 1.16164500 -3.16737300 C 5.27864600 5.78352800 1.71938800 H 5.51383800 4.74003300 1.94922500 H 5.49055500 5.95028500 0.65868300 H 5.95282700 6.41595800 2.30675900 C 3.57642700 7.60090000 1.74047200 H 3.77541600 7.83754800 0.69032200 H 2.54957200 7.90199700 1.97187000 H 4.24697600 8.21392900 2.35019800 C 3.55737100 5.88327000 3.54066900 H 3.75450900 4.84586200 3.82687800 H 4.20914100 6.52443700 4.14355400 H 2.51882700 6.11256100 3.79901300 O -0.03783800 -6.64713300 1.51712100 O -3.09854400 -1.01587600 -1.63955200 N -0.41242400 -2.60992200 1.00629300 C -1.22641800 -3.46364500 0.27146600 C -0.24285500 -5.44276800 1.43896200 C -1.16593200 -4.85469700 0.45724100 C -0.19341400 -1.30805000 0.52338500 C -2.95565300 -3.83161000 -1.38993500 H -3.64521000 -3.36771100 -2.08956000 C 0.32989200 -4.47229700 2.38585000 C -1.98477500 -5.69775200 -0.29510400 H -1.86127400 -6.75897600 -0.10741000 C -2.13631700 -2.95861400 -0.67879500 C -2.22797200 -1.51869800 -0.94132300 C 0.16922100 -3.08766400 2.19834700 C 0.92518600 -0.55639100 0.87090200 H 1.70108100 -0.93088200 1.52733200 C 0.94003800 -4.95425000 3.54900400 H 1.04475800 -6.03108600 3.63631400 C -2.90134100 -5.21654000 -1.22691900 C -1.10699600 -0.73396400 -0.38544500 C 1.11901900 -2.72157800 4.39022700 H 1.38543600 -2.03054800 5.18401900 C -3.81669500 -6.12207200 -2.04576300 C 1.35660000 -4.08995800 4.54250300 H 1.82969800 -4.46839400 5.44251800 C 0.52805000 -2.22192100 3.24162600 H 0.32280900 -1.16164500 3.16737300 C -5.27864600 -5.78352800 -1.71938800 H -5.51383800 -4.74003300 -1.94922500 H -5.49055500 -5.95028500 -0.65868300 H -5.95282700 -6.41595800 -2.30675900 C -3.57642700 -7.60090000 -1.74047200 H -3.77541600 -7.83754800 -0.69032200 H -2.54957200 -7.90199700 -1.97187000 H -4.24697600 -8.21392900 -2.35019800 C -3.55737100 -5.88327000 -3.54066900 H -3.75450900 -4.84586200 -3.82687800 H -4.20914100 -6.52443700 -4.14355400 H -2.51882700 -6.11256100 -3.79901300 Sym-DiDiKTa, SCS-CC2/cc-pVDZ O -0.02266889 6.70592302 -1.48694362 O 3.17478144 1.00887537 1.60411881 N 0.42172410 2.62994637 -1.01799680 C 1.24030469 3.49277199 -0.27418578 C 0.21359023 5.48913497 -1.42893045 C 1.16634052 4.89786406 -0.45483261 C 0.20050208 1.31785879 -0.53131354 C 2.99213697 3.86241923 1.39740630 H 3.69592049 3.39742854 2.09586735 C -0.34212156 4.51009832 -2.40014215 C 1.99279632 5.75271868 0.30410652 H 1.86055916 6.82307704 0.12462548 C 2.16486677 2.98035484 0.67803428 C 2.27281734 1.52247099 0.92373445 C -0.16814766 3.11383028 -2.21786705 C -0.93828153 0.56583918 -0.87745049 H -1.71956094 0.95403144 -1.53421661 C -0.95692445 4.99644660 -3.57865164 H -1.08001690 6.08030163 -3.66778308 C 2.92783506 5.26418860 1.23777628 C 1.12625694 0.73764663 0.38354185 C -1.11017312 2.73858593 -4.44009663 H -1.36594989 2.04255433 -5.24627595 C 3.84937819 6.17225887 2.06243446 C -1.36167731 4.12167534 -4.58880179 H -1.83649747 4.50283642 -5.49842414 C -0.51525089 2.23586595 -3.27717354 H -0.29383625 1.16905309 -3.20478632 C 5.31949185 5.82147151 1.74290189 H 5.55053117 4.77129227 1.99169034 H 5.53394517 5.97500064 0.67036809 H 6.00012863 6.46616339 2.32846774 C 3.62019681 7.66150706 1.74896785 H 3.82337600 7.89045877 0.68846595 H 2.58650568 7.97210976 1.98007173 H 4.30268253 8.27439327 2.36345588 C 3.57776579 5.93803920 3.56496605 H 3.77282159 4.89121706 3.85523247 H 4.23294544 6.58615697 4.17522119 H 2.52784373 6.17375168 3.81414398 O 0.02240484 -6.70598228 1.48713836 O -3.17443748 -1.00893993 -1.60454691 N -0.42148386 -2.62998659 1.01773326 C -1.24019832 -3.49280639 0.27405349 C -0.21368124 -5.48916672 1.42898178 C -1.16640244 -4.89788734 0.45486595 C -0.20019093 -1.31794663 0.53093412 C -2.99213856 -3.86245098 -1.39743117 H -3.69587763 -3.39746135 -2.09593720 C 0.34224644 -4.51008720 2.40002150 C -1.99300641 -5.75273297 -0.30392184 H -1.86091847 -6.82308392 -0.12428733 C -2.16473395 -2.98039771 -0.67819991 C -2.27253053 -1.52253767 -0.92408688 C 0.16841966 -3.11381705 2.21761516 C 0.93862497 -0.56594607 0.87701974 H 1.71988850 -0.95412563 1.53380809 C 0.95708003 -4.99638998 3.57853522 H 1.07997086 -6.08025612 3.66780424 C -2.92801921 -5.26420659 -1.23761700 C -1.12592355 -0.73774611 -0.38395514 C 1.11075522 -2.73845575 4.43969816 H 1.36683890 -2.04235324 5.24571925 C -3.84971263 -6.17226469 -2.06212066 C 1.36209060 -4.12156209 4.58853085 H 1.83696103 -4.50268560 5.49814262 C 0.51569170 -2.23579504 3.27682269 H 0.29430881 -1.16898112 3.20439208 C -5.31976861 -5.82125190 -1.74257010 H -5.55068569 -4.77107478 -1.99148026 H -5.53419653 -5.97462017 -0.67000825 H -6.00051122 -6.46593108 -2.32802641 C -3.62070429 -7.66150230 -1.74847572 H -3.82386867 -7.89029473 -0.68793677 H -2.58706184 -7.97226216 -1.97958277 H -4.30329161 -8.27438057 -2.36285897 C -3.57813410 -5.93826781 -3.56469300 H -3.77307083 -4.89145784 -3.85508272 H -4.23342011 -6.58638029 -4.17483913 H -2.52825173 -6.17414274 -3.81388521