1B-CzCrs (Ground state optimized), PBE0/6-31G(d,p) x y z C -3.01786723 2.55596620 0.58581305 C -4.31198733 2.08356216 0.82153006 C -4.57883335 0.72275906 0.58996405 C -3.56971628 -0.12620801 0.16478001 C -2.27721218 0.39314203 -0.02838300 C -1.95711015 1.74325013 0.13711801 N -1.41202011 -0.62541605 -0.41109503 C -0.03888300 -0.41765503 -0.49958304 C 0.42379803 0.92516607 -0.44758003 B -0.50201104 2.11950416 -0.20967802 C 0.87289507 -1.46766712 -0.59300105 C 2.23172417 -1.18867809 -0.69076605 C 2.75450221 0.10899201 -0.69152405 C 1.80869814 1.13783009 -0.56720204 O 2.32790818 2.38897818 -0.57635205 C 1.56272212 3.51576727 -0.52503604 C 0.17168801 3.50049427 -0.34839503 C 2.28541217 4.70479136 -0.65670905 C 1.60894412 5.90866246 -0.63249505 C 0.21135202 5.95785848 -0.48776204 C -0.46919104 4.75706737 -0.35106503 C 5.03818139 -3.33571226 -0.11913601 C 3.88391030 -2.62581920 0.20102202 O 3.06962423 -2.26600618 -0.84808907 C 5.87065446 -3.78182129 0.89718207 C 5.58256343 -3.52933427 2.24300217 C 4.41741934 -2.82030722 2.53451719 C 3.56363927 -2.37004418 1.53032112 C -2.16871917 -1.80608214 -0.54908804 C -1.83871214 -3.06764224 -1.03295908 C -3.50422527 -1.53202112 -0.17165101 C -4.47178234 -2.52765619 -0.21783302 C -4.14906532 -3.81482829 -0.65662005 C -2.83046722 -4.04632631 -1.07093408 C -5.22912540 -4.89981138 -0.68992805 C -6.37000648 -4.45886934 -1.62121013 C -4.69062536 -6.24066249 -1.19585909 C -5.78222042 -5.10990839 0.72898606 C -5.44460142 2.99056923 1.31440510 C -4.98932638 4.43905234 1.51111112 C -6.58837248 2.98545223 0.28702102 C -5.96781944 2.46747919 2.66217820 C 6.51099248 -3.99030631 3.33187826 C -0.50860804 7.27714356 -0.48916304 C 4.20434032 0.36858103 -0.89220007 C 5.00973038 0.94276907 0.10921301 C 6.36326551 1.15105409 -0.16687201 C 6.92202551 0.80300906 -1.39137811 C 6.12429848 0.22583502 -2.37348718 C 4.77547237 0.01162500 -2.11809916 C 4.45406134 1.32009310 1.45249111 H -2.80759721 3.60145728 0.77349506 H -5.57902345 0.32832303 0.75015406 H 0.58101604 -2.50506919 -0.54294404 H 3.36162826 4.65536036 -0.78737206 H 2.16847017 6.83511254 -0.73972705 H -1.55140812 4.78659437 -0.26613102 H 5.26729541 -3.52207627 -1.16306109 H 6.77075749 -4.33448833 0.63831705 H 4.16081632 -2.61882820 3.57188727 H 2.65100620 -1.83730814 1.77838114 H -0.85758507 -3.30575226 -1.41977611 H -5.48905744 -2.28850618 0.08089501 H -2.55106020 -5.02277438 -1.45033111 H -7.15446154 -5.22348440 -1.65075013 H -6.82954353 -3.52386627 -1.28688010 H -6.00433447 -4.30509633 -2.64145820 H -5.49463142 -6.98360153 -1.19211609 H -3.88540830 -6.62201852 -0.55922204 H -4.31457133 -6.16790650 -2.22173817 H -6.22112950 -4.19288732 1.13359509 H -6.56271950 -5.87912547 0.72371506 H -4.99062639 -5.43129542 1.41337411 H -5.83182946 5.04272539 1.86361614 H -4.19163132 4.51827535 2.25705917 H -4.63356735 4.88437438 0.57583405 H -7.40972659 3.62565028 0.62823705 H -6.99358954 1.98085415 0.13241001 H -6.24399848 3.35918826 -0.68255405 H -5.17363740 2.46712819 3.41555627 H -6.78433052 3.10122124 3.02635223 H -6.35125747 1.44579611 2.58120720 H 7.39413359 -3.34424026 3.40335026 H 6.01758248 -3.97936031 4.30763733 H 6.86983450 -5.00805338 3.14870724 H -0.33769003 7.82517761 -1.42238711 H -1.58725812 7.14099255 -0.37570003 H -0.16577601 7.92015958 0.32919503 H 6.99172154 1.58922312 0.60487005 H 7.97886063 0.97646007 -1.57400712 H 6.54716651 -0.05478000 -3.33375826 H 4.14243832 -0.43830203 -2.87740722 H 3.81349329 0.52868104 1.85287814 H 5.25949640 1.49863412 2.16959917 H 3.84880129 2.23040217 1.38890011 1B-CzCrs (S1 optimized), PBE0/6-31G(d,p) x y z C -3.03179423 2.57337020 0.59051005 C -4.31836033 2.07307716 0.83392307 C -4.58402435 0.71097005 0.62289805 C -3.54196727 -0.12348901 0.19328602 C -2.27466718 0.41955603 -0.00871000 C -1.94665715 1.77478914 0.13707301 N -1.38327311 -0.60644005 -0.41659503 C -0.02499700 -0.39342603 -0.50476204 C 0.42652403 0.94575107 -0.46714504 B -0.50854004 2.15417017 -0.22425302 C 0.88854607 -1.47128811 -0.56775704 C 2.23978617 -1.21974509 -0.70299405 C 2.75284321 0.09302901 -0.73863005 C 1.79591714 1.14485709 -0.62171205 O 2.32333318 2.37673418 -0.70194305 C 1.57478712 3.52933527 -0.59841005 C 0.18538201 3.51759527 -0.35002103 C 2.31507518 4.69561836 -0.75363506 C 1.67113513 5.92335744 -0.66459305 C 0.28873802 5.98446847 -0.42972403 C -0.41668803 4.79437737 -0.28271202 C 4.87588337 -3.55644827 0.03305100 C 3.82780030 -2.67146421 0.27727102 O 3.08365824 -2.29611017 -0.81991306 C 5.64838245 -4.00986331 1.09126608 C 5.40422239 -3.59508428 2.40625519 C 4.34777333 -2.71164421 2.62033220 C 3.55486027 -2.24683717 1.57251712 C -2.12427816 -1.78129814 -0.57607604 C -1.78889114 -3.01941723 -1.12104408 C -3.45990227 -1.52071612 -0.16464701 C -4.40616234 -2.53358020 -0.21633402 C -4.07095431 -3.80693129 -0.70098305 C -2.76124221 -4.01516031 -1.16278809 C -5.13706039 -4.90261138 -0.73698605 C -6.30786351 -4.44807634 -1.62477112 C -4.59891835 -6.22353049 -1.29316410 C -5.64868344 -5.15564439 0.69137905 C -5.45793944 2.97634723 1.31933410 C -5.02285639 4.43298134 1.50189311 C -6.60288649 2.94766123 0.29332302 C -5.97394044 2.46071819 2.67291721 C 6.26291149 -4.08175831 3.54000727 C -0.40549103 7.31431757 -0.33987603 C 4.19017232 0.34765903 -0.93141507 C 4.96200838 1.09957408 -0.01851100 C 6.31369546 1.29582810 -0.30686002 C 6.90285654 0.77873306 -1.45496511 C 6.14297748 0.02054500 -2.34184518 C 4.80233937 -0.20196602 -2.07031916 C 4.40086434 1.64727213 1.26308910 H -2.84195222 3.62334228 0.76918706 H -5.57721541 0.30424802 0.78391906 H 0.57312304 -2.49770319 -0.44724603 H 3.38041726 4.62316535 -0.94963007 H 2.24204417 6.84040754 -0.78404406 H -1.49029512 4.85014737 -0.13051101 H 5.06912539 -3.87332330 -0.98658408 H 6.46449050 -4.70027336 0.89152207 H 4.12869332 -2.37684018 3.63129428 H 2.72891521 -1.57080512 1.76758114 H -0.81827706 -3.21653625 -1.55785012 H -5.42061043 -2.32393018 0.11085701 H -2.48437319 -4.97254038 -1.58786312 H -7.08242157 -5.22261340 -1.65404713 H -6.76969353 -3.52919227 -1.25212510 H -5.97203048 -4.26199033 -2.64979320 H -5.39469143 -6.97508352 -1.28511710 H -3.77149129 -6.61187853 -0.69020205 H -4.25458232 -6.12042945 -2.32749618 H -6.08624545 -4.25541233 1.13263809 H -6.42054349 -5.93341144 0.68391405 H -4.83580237 -5.48760443 1.34499010 H -5.87403945 5.02851839 1.84825514 H -4.22578833 4.52886835 2.24627517 H -4.67139536 4.87197337 0.56235004 H -7.42919957 3.58614728 0.62685205 H -6.99727055 1.93725215 0.15141601 H -6.26090749 3.31202626 -0.68067005 H -5.17721040 2.47529419 3.42353826 H -6.79512251 3.09121724 3.03323323 H -6.34574450 1.43439611 2.60153120 H 7.28076456 -3.68094029 3.47070727 H 5.85418345 -3.77838329 4.50742335 H 6.34599247 -5.17368540 3.53970527 H -0.21639802 7.92408359 -1.23023509 H -1.48712812 7.19342253 -0.23882702 H -0.05188600 7.88957160 0.52374304 H 6.91915954 1.85969814 0.39845403 H 7.95702959 0.95507307 -1.64855213 H 6.59249551 -0.39585103 -3.23811125 H 4.19965432 -0.79252006 -2.75274621 H 3.57683328 1.03652408 1.64043713 H 5.17568940 1.68037313 2.03377616 H 4.01784531 2.66357021 1.12670708 1B-CzCrs, (T1 optimized), PBE0/6-31G(d,p) x y z C -3.07515224 2.52670319 0.62094305 C -4.37949833 2.04231816 0.81196406 C -4.63896935 0.68891905 0.58964005 C -3.55050928 -0.18544501 0.19090401 C -2.24341017 0.36119503 0.02814600 C -1.94213815 1.70086113 0.16434301 N -1.36438010 -0.65789205 -0.34756803 C 0.00909900 -0.43083603 -0.46050504 C 0.44095203 0.91731607 -0.42885903 B -0.50836204 2.09725116 -0.18682001 C 0.93200607 -1.47119011 -0.55888504 C 2.28326618 -1.17141709 -0.68476605 C 2.77934221 0.13734001 -0.70579206 C 1.81901514 1.15240909 -0.57241904 O 2.31642318 2.41291818 -0.60025205 C 1.53329212 3.52935527 -0.52444804 C 0.14515801 3.48976827 -0.31777502 C 2.23490617 4.72839436 -0.66355105 C 1.54362112 5.92465848 -0.61232105 C 0.15061401 5.95087847 -0.43104103 C -0.51015904 4.73850536 -0.28986002 C 5.06710039 -3.35786326 -0.09245601 C 3.93374630 -2.60765520 0.21324902 O 3.14316124 -2.23282817 -0.84687407 C 5.88162647 -3.81694129 0.93216807 C 5.59692641 -3.53902827 2.27390917 C 4.45412634 -2.78971221 2.55123519 C 3.61834828 -2.32466918 1.53826712 C -2.10650116 -1.82600214 -0.50926204 C -1.78637214 -3.07548024 -1.00300908 C -3.48007727 -1.53298312 -0.13830501 C -4.46733334 -2.55747419 -0.20554002 C -4.13708432 -3.82192829 -0.65565805 C -2.79513622 -4.05333431 -1.06471508 C -5.20687940 -4.91759638 -0.71970206 C -6.33814350 -4.47147534 -1.66011413 C -4.65149336 -6.24753047 -1.23762210 C -5.77667443 -5.15257839 0.68859705 C -5.52480844 2.95559523 1.26772910 C -5.07686039 4.40649934 1.46512011 C -6.63700953 2.94071823 0.20665202 C -6.08638245 2.44289119 2.60358820 C 6.50613050 -4.01647231 3.37192126 C -0.58881204 7.25908755 -0.39659103 C 4.22222932 0.41945303 -0.92510907 C 5.02859239 1.01724208 0.06176600 C 6.37538949 1.24550410 -0.23107102 C 6.92705555 0.89467207 -1.45799211 C 6.12893545 0.29357902 -2.42526819 C 4.78689737 0.05876300 -2.15291117 C 4.48167334 1.39886111 1.40744811 H -2.86328822 3.56093327 0.85601907 H -5.63189042 0.27274002 0.72181206 H 0.65519305 -2.51238219 -0.49100704 H 3.30853725 4.69476136 -0.81895206 H 2.08792316 6.85970552 -0.72256405 H -1.58999112 4.75459037 -0.17383601 H 5.29371743 -3.56477727 -1.13313409 H 6.76487849 -4.40068834 0.68342205 H 4.20101732 -2.56567020 3.58487228 H 2.72401821 -1.75798314 1.77685414 H -0.80258206 -3.32014026 -1.37852011 H -5.48367941 -2.31975318 0.09415401 H -2.51894820 -5.02592639 -1.45416711 H -7.11398054 -5.24334241 -1.71395413 H -6.81105551 -3.54688927 -1.31602510 H -5.96004546 -4.29680533 -2.67244121 H -5.45090641 -6.99500355 -1.25391010 H -3.85253230 -6.63397052 -0.59614605 H -4.26420433 -6.15953147 -2.25814117 H -6.23126748 -4.24592932 1.09879909 H -6.54812352 -5.93022844 0.66143305 H -4.99166538 -5.47504245 1.38001911 H -5.93255047 5.01316938 1.77851314 H -4.30880733 4.49518234 2.24043917 H -4.68555036 4.84081737 0.53904504 H -7.46722360 3.58537728 0.51657704 H -7.03732154 1.93459115 0.05022900 H -6.26322349 3.30469226 -0.75573606 H -5.31307643 2.44489319 3.37843926 H -6.90976252 3.08228424 2.94142322 H -6.47057948 1.42203911 2.51809519 H 7.42046756 -3.41342126 3.42399226 H 6.01770647 -3.95566531 4.34835533 H 6.81366451 -5.05532539 3.21498424 H -0.44967003 7.82213162 -1.32624110 H -1.66225613 7.10516354 -0.25813402 H -0.23535402 7.89681662 0.42150003 H 7.00438253 1.70215413 0.52946404 H 7.97874162 1.08439608 -1.65380913 H 6.54629649 0.00992600 -3.38707426 H 4.15372332 -0.41015403 -2.90046622 H 3.85992230 0.60066105 1.82373114 H 5.29207539 1.59946912 2.11308216 H 3.85919030 2.29716318 1.34084910 2B-CzCrs (T2 optimized), PBE0/6-31G(d,p) x y z C -3.07504824 2.52678519 0.62098905 C -4.37952034 2.04256116 0.81195206 C -4.63914436 0.68921005 0.58965204 C -3.55075627 -0.18531701 0.19104101 C -2.24357117 0.36115503 0.02828200 C -1.94213615 1.70079213 0.16438501 N -1.36468010 -0.65807105 -0.34737203 C 0.00883200 -0.43118003 -0.46034904 C 0.44083203 0.91691507 -0.42889503 B -0.50833304 2.09697016 -0.18688901 C 0.93162307 -1.47165811 -0.55855704 C 2.28291818 -1.17206509 -0.68448105 C 2.77913521 0.13664501 -0.70574805 C 1.81892614 1.15183609 -0.57251104 O 2.31645018 2.41229418 -0.60060205 C 1.53344012 3.52882027 -0.52483404 C 0.14532901 3.48941627 -0.31798902 C 2.23516717 4.72776936 -0.66417105 C 1.54402012 5.92411745 -0.61297005 C 0.15104601 5.95051244 -0.43150103 C -0.50984404 4.73822236 -0.29010902 C 5.06722539 -3.35791126 -0.09243701 C 3.93399030 -2.60769420 0.21347302 O 3.14260324 -2.23367517 -0.84634806 C 5.88242347 -3.81627029 0.93203707 C 5.59850341 -3.53754427 2.27372317 C 4.45564834 -2.78830422 2.55128420 C 3.61926028 -2.32401918 1.53854112 C -2.10695516 -1.82609714 -0.50902104 C -1.78694814 -3.07566824 -1.00259708 C -3.48049127 -1.53286812 -0.13811801 C -4.46789235 -2.55722520 -0.20529902 C -4.13777632 -3.82178429 -0.65526305 C -2.79585622 -4.05340531 -1.06422708 C -5.20771040 -4.91731638 -0.71919506 C -6.33900247 -4.47111034 -1.65953413 C -4.65252936 -6.24734150 -1.23711210 C -5.77742242 -5.15217539 0.68916105 C -5.52471743 2.95602123 1.26759710 C -5.07659039 4.40686334 1.46505911 C -6.63680151 2.94132223 0.20639202 C -6.08653449 2.44339319 2.60338420 C 6.50874252 -4.01330831 3.37160426 C -0.58824004 7.25880354 -0.39712703 C 4.22203033 0.41859003 -0.92514007 C 5.02836339 1.01698408 0.06138000 C 6.37518348 1.24505009 -0.23154402 C 6.92689452 0.89347007 -1.45821811 C 6.12879749 0.29177902 -2.42515819 C 4.78676137 0.05713600 -2.15270617 C 4.48145134 1.39968311 1.40675911 H -2.86308522 3.56097727 0.85613606 H -5.63216443 0.27320702 0.72164905 H 0.65468805 -2.51280119 -0.49043404 H 3.30877225 4.69400336 -0.81973206 H 2.08841416 6.85909051 -0.72339006 H -1.58965812 4.75443436 -0.17393301 H 5.29321238 -3.56555628 -1.13310509 H 6.76555955 -4.40012934 0.68315905 H 4.20301532 -2.56380220 3.58494128 H 2.72487621 -1.75747714 1.77727813 H -0.80317206 -3.32049426 -1.37802810 H -5.48423140 -2.31935718 0.09429001 H -2.51976219 -5.02607239 -1.45356311 H -7.11492956 -5.24289340 -1.71326113 H -6.81178953 -3.54645527 -1.31545910 H -5.96097247 -4.29654033 -2.67190221 H -5.45204043 -6.99471055 -1.25334210 H -3.85358729 -6.63387051 -0.59566805 H -4.26527833 -6.15941145 -2.25765118 H -6.23187450 -4.24545432 1.09936008 H -6.54896248 -5.92973948 0.66209005 H -4.99239438 -5.47470044 1.38053411 H -5.93223048 5.01363639 1.77838714 H -4.30860033 4.49543034 2.24045417 H -4.68514136 4.84115337 0.53903004 H -7.46695155 3.58610728 0.51622604 H -7.03725153 1.93525615 0.04992000 H -6.26284746 3.30524026 -0.75595206 H -5.31332239 2.44527119 3.37833026 H -6.90985756 3.08290924 2.94112123 H -6.47087248 1.42259911 2.51783719 H 7.41624759 -3.40070026 3.43163526 H 6.01616847 -3.96497831 4.34667333 H 6.82811253 -5.04751239 3.20809125 H -0.44958603 7.82147163 -1.32707910 H -1.66161913 7.10502654 -0.25800002 H -0.23425302 7.89681461 0.42051203 H 7.00414953 1.70214413 0.52874804 H 7.97859261 1.08304908 -1.65410813 H 6.54619451 0.00751000 -3.38676726 H 4.15362032 -0.41225103 -2.89999322 H 3.85667330 0.60338004 1.82209814 H 5.29185038 1.59734412 2.11323116 H 3.86194629 2.30004518 1.34000510 2B-CzCrs (Ground state optimized), PBE0/6-31G(d,p) x y z C -3.00470423 2.90700622 -0.02759800 C -2.49655219 4.21578632 -0.00437900 C -1.10484508 4.41532934 0.00912200 C -0.24779802 3.32179725 0.00004000 C -0.83035906 2.04010016 -0.02305000 C -2.19877917 1.75323013 -0.03864500 N 0.17401701 1.09832809 -0.02847600 C -0.01766200 -0.24849502 -0.04729700 C -1.34445310 -0.71281305 -0.06286700 B -2.54814620 0.23069602 -0.06505300 C 1.12657309 -1.06486808 -0.05111100 C 0.87594707 -2.44879919 -0.07091301 C -0.41183203 -3.01253523 -0.08261401 C -1.48946212 -2.11139816 -0.08215201 O -2.72000821 -2.66564721 -0.10948701 C -3.86803430 -1.92065115 -0.11791601 C -3.90282830 -0.51480604 -0.09620101 C -5.03183539 -2.69318221 -0.14964001 C -6.26174846 -2.06489616 -0.15948101 C -6.36291847 -0.66359305 -0.13870401 C -5.18609440 0.07002601 -0.10820201 B 2.54604919 -0.49514704 -0.03288700 C 3.63850228 -1.58932812 -0.04190500 C 3.21203425 -2.92957923 -0.05975100 O 1.90255315 -3.32409825 -0.06999201 C 5.03427038 -1.38658011 -0.03408300 C 5.95904246 -2.42021519 -0.04254600 C 5.47016343 -3.73760929 -0.05984100 C 4.11381332 -3.99694031 -0.06856601 C 1.40135011 1.72230013 -0.00997700 C 2.63525620 1.06469808 -0.00934100 C 1.19954309 3.11565124 0.00853800 C 2.32768118 3.92645030 0.02937700 C 3.60833028 3.34623026 0.03168600 C 3.73108729 1.94752215 0.01278900 C 4.88215537 4.20176832 0.05409900 C 4.57653235 5.70219146 0.07236601 C 5.70224343 3.86888530 1.31131710 C 5.72275746 3.90368630 -1.19828509 C -3.48116827 5.39292144 0.00557000 C -4.35808534 5.33944041 -1.25619510 C -4.37491634 5.30386043 1.25344209 C -2.76911221 6.74842151 0.02950500 C 7.43849658 -2.15608817 -0.03366700 C -7.70931060 0.00401100 -0.15090701 C -0.61571505 -4.48539834 -0.12388201 C -1.13364409 -5.18507540 0.98165808 C -1.29907510 -6.56815553 0.87602207 C -0.96291707 -7.25626058 -0.28470802 C -0.44337003 -6.56164152 -1.37176311 C -0.27236902 -5.18515040 -1.28413710 C -1.50232411 -4.47827934 2.25513518 H -4.08290131 2.78678621 -0.03676900 H -0.69651605 5.42003140 0.02674900 H -4.94222838 -3.77453229 -0.16934301 H -7.16682354 -2.66734021 -0.18482801 H -5.26040340 1.15310609 -0.09367101 H 5.40838643 -0.36739903 -0.02133700 H 6.17101245 -4.56920135 -0.06665001 H 3.72469729 -5.00982539 -0.08222501 H 2.21595517 5.00522739 0.04396800 H 4.73283437 1.53092312 0.01587400 H 5.51444144 6.26645047 0.08760901 H 4.01858031 6.01587747 -0.81629906 H 4.00444631 5.99143747 0.96033808 H 6.61739452 4.47111834 1.33917211 H 5.99637348 2.81550222 1.33957711 H 5.12779139 4.07862931 2.21925617 H 5.16310140 4.13844432 -2.10933616 H 6.63802254 4.50638434 -1.19459709 H 6.01767546 2.85145522 -1.25076610 H -5.06902239 6.17341248 -1.26118209 H -3.74545729 5.40769644 -2.16082917 H -4.93408238 4.41109034 -1.31373010 H -5.08607539 6.13744245 1.27252310 H -3.77446229 5.34641142 2.16777017 H -4.95136438 4.37429734 1.27688610 H -2.13618316 6.89256055 -0.85257107 H -3.51231627 7.55210458 0.03553600 H -2.14865917 6.86778754 0.92405607 H 7.92566959 -2.58134620 -0.91818007 H 7.65090261 -1.08390309 -0.02003000 H 7.91876663 -2.60240120 0.84421607 H -8.31119866 -0.29445702 0.71462706 H -7.61349856 1.09270309 -0.13009701 H -8.27966065 -0.26347102 -1.04737908 H -1.69497113 -7.11452554 1.72895213 H -1.10191808 -8.33254366 -0.33641603 H -0.17332801 -7.08631854 -2.28363218 H 0.13147401 -4.63241236 -2.12772716 H -1.63440712 -5.19091840 3.07346323 H -0.73426006 -3.75660129 2.54957820 H -2.43895919 -3.92161830 2.14026816 2B-CzCrs (S1 state optimized), PBE0/6-31G(d,p) x y z C -2.76517121 3.14022624 -0.03326700 C -2.13367516 4.40316634 -0.00878000 C -0.73781506 4.48997435 0.01082500 C 0.02972900 3.31289125 0.00612100 C -0.66507605 2.09100216 -0.01619900 C -2.05506516 1.92005415 -0.03694900 N 0.26689802 1.05782208 -0.02085900 C -0.02924100 -0.26096202 -0.03826200 C -1.39562211 -0.60888805 -0.05295400 B -2.52559919 0.44032203 -0.06393001 C 1.05749408 -1.16105909 -0.04920200 C 0.71351005 -2.50678519 -0.06751101 C -0.63863805 -2.97405823 -0.05480500 C -1.65894113 -1.97221615 -0.06861801 O -2.91164822 -2.43891019 -0.14023201 C -4.00705131 -1.61263612 -0.15197101 C -3.92288030 -0.20236802 -0.10527101 C -5.21980940 -2.29986218 -0.21509002 C -6.40131949 -1.58275012 -0.22368202 C -6.38943247 -0.17539701 -0.17159101 C -5.16466840 0.47281604 -0.11556101 B 2.52578519 -0.69541105 -0.03112900 C 3.51681427 -1.87303915 -0.04578600 C 2.99145523 -3.18487724 -0.05097200 O 1.64997913 -3.46496626 -0.05414400 C 4.92753938 -1.79043614 -0.04881500 C 5.75957243 -2.89959922 -0.05273300 C 5.16997840 -4.17922132 -0.05290800 C 3.79658729 -4.32522333 -0.05211500 C 1.54858112 1.59242112 -0.00323200 C 2.73274021 0.84443907 -0.00202200 C 1.44258111 2.99535323 0.01623300 C 2.63925220 3.72917229 0.04064400 C 3.86491930 3.05405024 0.04639200 C 3.89588230 1.64244913 0.02625000 C 5.19741240 3.81250929 0.07412601 C 5.00846438 5.33186841 0.09309901 C 5.98611644 3.41732526 1.33380811 C 6.01829645 3.45273726 -1.17558009 C -3.01434123 5.65863346 -0.00508500 C -3.88511630 5.67777845 -1.27247710 C -3.92117430 5.64527543 1.23684510 C -2.19447417 6.95151254 0.02352300 C 7.25475957 -2.75880821 -0.05576900 C -7.68164559 0.59007805 -0.18062501 C -0.95541607 -4.40767234 -0.06976601 C -1.76956714 -5.01194839 0.91668707 C -2.03524616 -6.37734750 0.80367106 C -1.53226612 -7.14007257 -0.24445802 C -0.71628605 -6.54612853 -1.20452709 C -0.42048203 -5.19689040 -1.10454508 C -2.30399018 -4.26122833 2.10411516 H -3.84883130 3.11467424 -0.05025600 H -0.24296702 5.45395140 0.02857500 H -5.20911740 -3.38433526 -0.26137902 H -7.34968757 -2.11164116 -0.27214602 H -5.15874340 1.55734912 -0.07823101 H 5.38373640 -0.80585006 -0.04966300 H 5.80317446 -5.06276639 -0.05426600 H 3.32422626 -5.30231042 -0.05240300 H 2.60441720 4.81230437 0.05580600 H 4.86459437 1.15591609 0.03420800 H 5.98676648 5.82321345 0.11280201 H 4.47798434 5.68628344 -0.79682906 H 4.45484534 5.66115742 0.97856507 H 6.94438754 3.94866830 1.36520111 H 6.19704347 2.34441818 1.36287910 H 5.42501541 3.67068928 2.23898217 H 5.48031840 3.73137629 -2.08734416 H 6.97674154 3.98462231 -1.16758109 H 6.23045847 2.38101118 -1.22919609 H -4.52443935 6.56819051 -1.28183610 H -3.26147625 5.69524146 -2.17200417 H -4.53351635 4.79907537 -1.33469610 H -4.56085735 6.53536252 1.25087510 H -3.32362225 5.63926446 2.15406916 H -4.57074635 4.76547837 1.25760010 H -1.54600312 7.04051555 -0.85429107 H -2.86896122 7.81406759 0.02555200 H -1.57066312 7.01688752 0.92106907 H 7.69671957 -3.23642125 -0.93740307 H 7.55662656 -1.70862213 -0.05681400 H 7.70003259 -3.23557325 0.82466206 H -8.31164163 0.31582502 0.67297805 H -7.50716458 1.66784913 -0.13577901 H -8.26053962 0.38087303 -1.08717608 H -2.64309421 -6.85380954 1.56875712 H -1.76525714 -8.19926963 -0.30297602 H -0.31289202 -7.13143254 -2.02495815 H 0.21000202 -4.72366336 -1.85002714 H -2.37555719 -4.92351438 2.97101923 H -1.66610513 -3.41695526 2.37699518 H -3.30471525 -3.86395229 1.90572315 2B-CzCrs (T1 state optimized), PBE0/6-31G(d,p) x y z C -2.77469821 3.13599124 -0.03017600 C -2.14545616 4.42387034 -0.00681500 C -0.76774506 4.52259335 0.00789200 C 0.02612600 3.32276226 -0.00032700 C -0.68570105 2.06305016 -0.02376700 C -2.05318316 1.88435315 -0.03991500 N 0.24691602 1.05424408 -0.02832500 C -0.04261900 -0.27824702 -0.04765900 C -1.39722611 -0.63517805 -0.06351300 B -2.52104319 0.39942403 -0.06521000 C 1.04141308 -1.16557809 -0.05145700 C 0.69342505 -2.52834719 -0.07191701 C -0.63390905 -2.99568023 -0.08368001 C -1.64576213 -2.01921616 -0.08309901 O -2.91445822 -2.47733819 -0.11056601 C -4.00298031 -1.64447013 -0.11728801 C -3.92896430 -0.23906802 -0.09449701 C -5.22218040 -2.32495518 -0.14812801 C -6.40150248 -1.60497612 -0.15559901 C -6.39417052 -0.20044402 -0.13304101 C -5.16434040 0.44123403 -0.10365901 B 2.49344219 -0.69126105 -0.03266500 C 3.50895927 -1.85664914 -0.04162000 C 2.99222923 -3.16593424 -0.06030500 O 1.65721813 -3.47141327 -0.07129001 C 4.91542038 -1.75097514 -0.03312800 C 5.76745246 -2.84578022 -0.04173300 C 5.19056040 -4.12669832 -0.05987300 C 3.81893729 -4.29170533 -0.06926601 C 1.51420412 1.58481312 -0.00971200 C 2.68406121 0.85436807 -0.00883800 C 1.38959211 3.02626823 0.00855300 C 2.60968320 3.78776029 0.03056000 C 3.82222629 3.12563824 0.03376900 C 3.85979630 1.69301013 0.01466200 C 5.15779140 3.87536430 0.05748600 C 4.97080538 5.39448341 0.07601301 C 5.94616144 3.47620726 1.31614910 C 5.97179843 3.50997927 -1.19510209 C -3.04929923 5.66048346 0.00085100 C -3.92489830 5.66169342 -1.26342110 C -3.94876631 5.62880543 1.24786009 C -2.24873417 6.96492353 0.02557600 C 7.26154653 -2.68280621 -0.03205600 C -7.68527860 0.56893604 -0.14205901 C -0.94354007 -4.44999734 -0.12516301 C -1.51605711 -5.11004639 0.97791807 C -1.77955814 -6.47782852 0.87214007 C -1.48737812 -7.18940158 -0.28632702 C -0.91350807 -6.53473851 -1.37084810 C -0.64490005 -5.17394940 -1.28300410 C -1.83933314 -4.37797234 2.24944817 H -3.85765930 3.10639224 -0.04071700 H -0.27235802 5.48583142 0.02546400 H -5.21555640 -3.41003826 -0.16891101 H -7.34994358 -2.13647416 -0.18020701 H -5.15619339 1.52719712 -0.08727401 H 5.35906844 -0.75966806 -0.01968900 H 5.83274843 -5.00432838 -0.06676901 H 3.36138926 -5.27563640 -0.08352501 H 2.55902720 4.86980138 0.04457200 H 4.83256137 1.21604910 0.01898700 H 5.94965247 5.88402444 0.09287101 H 4.43962434 5.74947546 -0.81334206 H 4.42101634 5.72545044 0.96331707 H 6.90654951 4.00297431 1.34297610 H 6.15568446 2.40296919 1.34753411 H 5.39004743 3.73440629 2.22297117 H 5.43411942 3.79240429 -2.10581116 H 6.93229753 4.03717931 -1.18825209 H 6.18238145 2.43793619 -1.25090010 H -4.58009535 6.53989953 -1.26805510 H -3.30651826 5.69264743 -2.16613317 H -4.56049735 4.77345037 -1.32478710 H -4.60410235 6.50678653 1.26302910 H -3.34763026 5.63597244 2.16264816 H -4.58526835 4.73947136 1.27385810 H -1.60631413 7.06426952 -0.85564007 H -2.93610923 7.81672760 0.03030700 H -1.62302413 7.04087152 0.92102907 H 7.71937058 -3.14035224 -0.91618207 H 7.54658860 -1.62750712 -0.01844100 H 7.71007558 -3.16059724 0.84610206 H -8.30695863 0.31687102 0.72429506 H -7.50602759 1.64710813 -0.12043101 H -8.27636265 0.34719803 -1.03762908 H -2.21799817 -6.99364653 1.72330613 H -1.70276313 -8.25304663 -0.33815903 H -0.67666805 -7.07826853 -2.28092017 H -0.19771702 -4.65237236 -2.12455717 H -2.02422015 -5.07894739 3.06767024 H -1.02364008 -3.71163129 2.54621120 H -2.73406221 -3.75703329 2.13036117 2B-CzCrs (T2 state optimized), PBE0/6-31G(d,p) x y z C -2.76708021 3.14261124 -0.03099100 C -2.13474717 4.42892734 -0.00753700 C -0.75677106 4.52432335 0.00764300 C 0.03405200 3.32252725 -0.00027400 C -0.68073205 2.06455516 -0.02366600 C -2.04866516 1.88911914 -0.04013300 N 0.24949502 1.05359108 -0.02793800 C -0.04320100 -0.27826402 -0.04747000 C -1.39863811 -0.63194205 -0.06351001 B -2.52001919 0.40532303 -0.06517101 C 1.03872408 -1.16812109 -0.05126500 C 0.68754106 -2.53007520 -0.07190601 C -0.64089405 -2.99426323 -0.08387101 C -1.65042512 -2.01539915 -0.08332301 O -2.92021322 -2.47052619 -0.11102001 C -4.00674031 -1.63509712 -0.11720801 C -3.92941330 -0.22986602 -0.09411901 C -5.22757040 -2.31266418 -0.14788501 C -6.40519751 -1.58991212 -0.15474801 C -6.39453650 -0.18540201 -0.13169601 C -5.16318040 0.45334103 -0.10257501 B 2.49187919 -0.69722105 -0.03231200 C 3.50461527 -1.86498914 -0.04130500 C 2.98484323 -3.17307824 -0.06016200 O 1.64912513 -3.47541927 -0.07127601 C 4.91131138 -1.76259813 -0.03270100 C 5.76081345 -2.85935522 -0.04135900 C 5.18095740 -4.13893532 -0.05967600 C 3.80894929 -4.30074233 -0.06918101 C 1.51808112 1.58113112 -0.00928500 C 2.68616921 0.84789607 -0.00839700 C 1.39682911 3.02280523 0.00883800 C 2.61861220 3.78165529 0.03085900 C 3.82961830 3.11672824 0.03413900 C 3.86391529 1.68401213 0.01510500 C 5.16688240 3.86328930 0.05788300 C 4.98342338 5.38284442 0.07635901 C 5.95433246 3.46233426 1.31658010 C 5.98011546 3.49595427 -1.19467309 C -3.03548723 5.66774742 -0.00024100 C -3.91004530 5.67166143 -1.26526210 C -3.93614030 5.63795945 1.24599110 C -2.23169517 6.97015953 0.02560900 C 7.25528356 -2.69984421 -0.03154300 C -7.68382760 0.58702704 -0.13989601 C -0.95403707 -4.44781034 -0.12549201 C -1.52971412 -5.10628339 0.97688307 C -1.79663214 -6.47340248 0.87086007 C -1.50476412 -7.18583254 -0.28713602 C -0.92772807 -6.53275548 -1.37095110 C -0.65573905 -5.17267540 -1.28288110 C -1.85313214 -4.37334934 2.24788417 H -3.85011229 3.11557124 -0.04229300 H -0.25913102 5.48638742 0.02533100 H -5.22349040 -3.39775726 -0.16900401 H -7.35489758 -2.11915816 -0.17921801 H -5.15242340 1.53928412 -0.08569401 H 5.35721341 -0.77229706 -0.01911600 H 5.82110743 -5.01804739 -0.06662001 H 3.34909326 -5.28360141 -0.08356901 H 2.57042920 4.86380337 0.04484000 H 4.83556737 1.20479109 0.01949800 H 5.96340346 5.87011443 0.09319701 H 4.45307934 5.73908147 -0.81300206 H 4.43441334 5.71515345 0.96364707 H 6.91594653 3.98685231 1.34332810 H 6.16131448 2.38860918 1.34802610 H 5.39883844 3.72192329 2.22338917 H 5.44316640 3.77968929 -2.10540916 H 6.94185854 4.02086631 -1.18772609 H 6.18810948 2.42340819 -1.25045009 H -4.56296635 6.55155450 -1.27008410 H -3.29082226 5.70137246 -2.16744317 H -4.54785335 4.78507137 -1.32748610 H -4.58928935 6.51756751 1.26081010 H -3.33577625 5.64337743 2.16130617 H -4.57484135 4.75018537 1.27116810 H -1.58824012 7.06820755 -0.85500006 H -2.91696022 7.82366861 0.02998600 H -1.60660313 7.04430853 0.92164707 H 7.71212561 -3.15846324 -0.91562107 H 7.54277260 -1.64521013 -0.01791200 H 7.70261561 -3.17866624 0.84666407 H -8.30559562 0.33635103 0.72680005 H -7.50202060 1.66477013 -0.11827501 H -8.27595265 0.36676103 -1.03514108 H -2.23751517 -6.98799952 1.72150313 H -1.72283913 -8.24891963 -0.33917803 H -0.69107405 -7.07699755 -2.28064718 H -0.20608302 -4.65233636 -2.12388016 H -2.03682516 -5.07375039 3.06687224 H -1.03811608 -3.70574128 2.54356919 H -2.74868621 -3.75360029 2.12864817