Cartesian coordinates of optimized geometries: Compound Tz-6-CB Atom X Y Z C 0.69774700 1.55883400 2.51847800 N 1.02608000 0.43450600 1.83352900 C 2.24027700 -0.10862600 2.09695200 N 3.10700700 0.41193800 3.00058500 C 2.71242200 1.53529100 3.64971000 N 1.51807400 2.13802300 3.43076800 C 3.62345100 2.12632800 4.64165600 C 3.26195000 3.29551500 5.34231700 C 4.11905500 3.84953500 6.28494500 C 5.35725900 3.24111900 6.54542700 C 5.73887600 2.08328700 5.85297400 C 4.86932200 1.53450500 4.90902700 O 6.13669200 3.87326400 7.51439200 C 8.54640500 3.42813200 7.08358600 C 8.62568100 4.56133800 6.26653500 C 9.76260800 4.74543100 5.46960500 C 10.81797700 3.83374500 5.49391200 C 10.72771700 2.71593800 6.32617300 C 9.59362500 2.49430500 7.11788000 C 7.35329500 3.23672300 8.00062100 O 11.82733300 1.85480300 6.28461600 C 11.83651300 0.68154800 7.14002300 B 15.75801700 -0.52099800 7.80796300 B 14.61628800 0.77835600 7.40804700 C 14.18904100 0.47135100 5.74790200 B 15.82796300 0.25854600 6.19670000 B 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8.44702400 10.73344000 2.11139900 B 9.92550000 10.86953500 2.97118000 B 10.55388300 9.19550600 3.01352900 B 9.40990900 8.14284800 2.09580300 B 9.37214200 8.17852300 3.89630500 B 8.01607300 9.21998800 4.40193800 C 7.32787500 9.80415000 2.92592500 B 8.09098300 9.15376400 1.48118600 B 7.84242100 8.16575700 2.96124400 B 9.76164600 9.80645300 1.53180400 H 8.04513400 11.56210900 1.54583700 H 7.01592100 7.32325700 2.94401500 H 9.68911400 7.24259400 4.54712100 H 11.71745100 8.98451500 3.03464800 H 10.52488500 11.88310000 2.89668000 H 10.25752200 10.11722700 0.50716600 H 7.85012900 11.85579800 4.28135600 H 7.44785500 9.07344600 0.50243500 H 7.28181300 9.08460900 5.31757900 H 9.76004000 7.19497200 1.48066200 H 10.21140800 10.13714800 5.46059200 O 2.89863900 10.66421600 3.01313200 C 1.91723900 11.51860700 2.31739500 B 3.59030800 15.27487600 1.70247500 B 3.81681000 13.54257000 2.00115800 C 3.43361100 13.34566100 3.68984100 B 4.33810900 14.72910400 3.23517600 B 3.14033000 16.05984600 3.25926000 B 1.56047600 15.38304800 3.80235300 B 1.86792700 15.67777900 2.05102800 B 2.28701300 14.12267300 1.28415000 C 2.26920200 12.97468700 2.57537600 B 1.77835100 13.65497000 4.12065100 B 1.03991800 14.18158700 2.57679900 B 3.08958400 14.80019900 4.52942600 H 3.88250100 12.49396400 4.17502000 H -0.06473000 13.83564200 2.34315100 H 1.28589900 16.51185200 1.44697100 H 3.46733300 17.16707300 3.51635600 H 5.48401600 14.76790400 3.51831800 H 3.41840300 14.88429400 5.65967000 H 4.52305800 12.75084300 1.48955300 H 1.26259800 12.92415100 4.88459600 H 1.99778000 13.72924200 0.20850400 H 0.77261600 16.00228500 4.42986800 H 4.22560600 15.81493800 0.86343800 C 2.57558800 -4.05234400 0.06855300 C 2.30903300 -5.41882600 -0.15754900 C 3.33569700 -6.29664800 -0.47894900 C 4.65367500 -5.82279000 -0.58029400 C 4.94007000 -4.46929200 -0.35201200 C 3.89977000 -3.59540200 -0.03081100 O 5.60815900 -6.77645000 -0.91760300 C 7.80639500 -7.57307200 -1.50289700 C 9.12575900 -7.38100400 -1.93309100 C 9.91016800 -8.47613700 -2.30081600 C 9.37964900 -9.77368900 -2.26010000 C 8.05043900 -9.95438900 -1.84655900 C 7.26817900 -8.86534800 -1.45540800 C 6.99503700 -6.37237600 -1.07309700 O 7.60369500 -11.28152700 -1.80023700 C 6.22624500 -11.60298300 -2.15714200 B 6.26720900 -15.13581800 -4.36148500 B 7.11153600 -14.00871600 -3.28161300 C 7.55156700 -12.67360600 -4.31385100 B 7.71177000 -14.25598900 -4.95055600 B 6.29255400 -14.44597600 -6.02674400 B 5.37261300 -12.89439400 -6.01358700 B 4.81470500 -14.29209700 -5.01841100 B 5.32521100 -14.02020000 -3.33059500 C 6.19650500 -12.52947100 -3.37081500 B 6.22180100 -11.76088400 -4.95106400 B 4.78202000 -12.63606400 -4.33959300 B 7.16383100 -12.88220700 -5.97292600 H 8.40813100 -12.10155200 -3.98427700 H 3.84447800 -11.99798900 -4.00716400 H 3.81024000 -14.86752100 -5.26062400 H 6.34461300 -15.13462500 -6.98637400 H 8.79859900 -14.69723800 -5.08970800 H 7.89127100 -12.41896100 -6.77814200 H 7.75106000 -14.19538700 -2.30966000 H 6.31525100 -10.58632100 -4.96601000 H 4.74748000 -14.27812200 -2.33290300 H 4.77017800 -12.48942100 -6.94696700 H 6.29910000 -16.29729300 -4.14199900 O 11.24052500 -8.24988000 -2.66523800 C 11.59986300 -8.47175100 -4.07308000 B 14.27582300 -6.44587600 -6.48820600 B 13.54064500 -7.97198300 -5.96074800 C 14.31104800 -8.31322100 -4.44054900 B 15.29304200 -7.69226400 -5.69961200 B 15.51528900 -5.97114100 -5.26659700 B 14.67430800 -5.67514100 -3.69548500 B 13.90240200 -5.19009600 -5.24881400 B 12.68763700 -6.42184000 -5.67348700 C 12.79890800 -7.60929300 -4.42014000 B 13.94839600 -7.20065800 -3.15528800 B 12.92543200 -5.95810200 -3.95709600 B 15.54049200 -7.21749800 -3.98449000 H 14.34551700 -9.35545800 -4.15739100 H 12.03818100 -5.48041200 -3.34372000 H 13.73518700 -4.05439100 -5.53612700 H 16.50140500 -5.39151800 -5.56770500 H 16.05180500 -8.42386700 -6.23004900 H 16.46606100 -7.63347700 -3.38230100 H 13.09443500 -8.87602600 -6.57167700 H 13.76363800 -7.63120900 -2.07880500 H 11.62873200 -6.27547700 -6.17712800 H 15.05866200 -4.89121500 -2.89756800 H 14.37761500 -6.20802500 -7.64227100 O 10.16134300 -10.86247000 -2.68433700 C 10.65575400 -11.72477200 -1.59172300 B 13.68694500 -13.29843300 -3.99630700 B 11.98152600 -12.84358600 -3.83740400 C 11.30278400 -14.08733600 -2.83022300 B 12.42120500 -14.56907400 -4.03575100 B 13.93887900 -14.86474300 -3.13578800 B 13.61013700 -14.60294600 -1.38188000 B 14.43022500 -13.32751300 -2.35646200 B 13.21048900 -12.08335700 -2.77208200 C 11.73681600 -12.65435200 -2.10508300 B 11.90669200 -14.14965800 -1.20207600 B 13.17557300 -12.88430200 -1.16788300 B 12.37511800 -15.36866400 -2.42999100 H 10.24247200 -14.26058800 -2.94722800 H 13.28563300 -12.23320100 -0.18904100 H 15.56053500 -13.02844200 -2.17723700 H 14.72040900 -15.66692600 -3.51486000 H 12.00952500 -15.12957100 -4.98856300 H 11.92874800 -16.45537400 -2.32244500 H 11.27106600 -12.26206200 -4.56893300 H 11.13439500 -14.34059700 -0.33307600 H 13.36220100 -10.91405500 -2.82684600 H 14.15112700 -15.20857000 -0.52260600 H 14.28628100 -12.99160400 -4.96889300 H -1.59371200 -5.27747700 0.61066500 H -3.90532400 -6.13678800 0.78754600 H -5.34930500 -2.11453100 1.32369700 H -2.99700300 -1.26599500 1.16215400 H -7.99368500 -8.00099000 2.09606400 H -8.29534000 -4.16284500 0.18519900 H -6.02201900 -6.47636700 1.93793300 H -6.07867100 -6.37590900 0.16361600 H -9.95480800 -2.44553200 -0.01975500 H -9.71040800 -3.47334200 -1.45991100 H -12.23406400 -9.10935200 1.14538300 H -10.67341100 -9.40192100 0.33377100 H -12.74543300 -4.54199300 1.29740600 H -14.01166500 -5.73122900 0.92159200 H -1.01573900 0.97529400 1.43026400 H -0.52403800 3.40435800 1.79233300 H 3.65359600 2.63823200 1.07728000 H 3.14733300 0.24355900 0.72404300 H 5.00614600 7.02255800 1.28562200 H 1.00651600 6.44975300 2.74780500 H 3.50698300 4.97292000 0.63223800 H 3.73498000 4.58500000 2.35214200 H -0.86133900 7.79512900 2.91459100 H -0.13829200 7.42362500 4.50368200 H 5.78677400 11.29774000 2.69564200 H 5.39442300 9.98598000 3.82875300 H 1.96347700 11.31548200 1.24351000 H 0.92051400 11.29459500 2.69680400 H 1.28786900 -5.76993700 -0.08079900 H 3.14455900 -7.34754600 -0.66065700 H 5.95126200 -4.08867200 -0.42142600 H 4.10309000 -2.54648400 0.14486300 H 9.57075000 -6.39331300 -1.98225600 H 6.25257500 -8.99719100 -1.10850400 H 7.36810500 -5.97433500 -0.11862700 H 7.06809200 -5.57485600 -1.82431600 H 5.77488900 -12.11254300 -1.30391800 H 5.66522700 -10.69283500 -2.37833800 H 11.81540400 -9.53143200 -4.22578300 H 10.75990100 -8.18101200 -4.71089000 H 11.08311800 -11.09084300 -0.81025600 H 9.81044200 -12.28521400 -1.18467600 Compound Ph-6-CB Atom X Y Z C 0.93047700 1.04870000 2.05176600 C 2.45167500 -0.82713200 1.62610200 C 2.85531500 0.67302800 3.52419200 C 3.65760800 1.05280900 4.71698800 C 3.04129000 1.56066600 5.88098200 C 3.78952800 1.91266100 7.00082300 C 5.18287700 1.76366100 6.98461200 C 5.82299400 1.26902300 5.84269200 C 5.05721900 0.91854400 4.72523900 O 5.83837800 2.14268100 8.16259700 C 8.17285000 2.82722100 7.64603400 C 7.74232800 4.13738700 7.40935300 C 8.62599700 5.04577900 6.81357100 C 9.92902500 4.67434300 6.48072800 C 10.34690900 3.36795300 6.74172100 C 9.47649500 2.42985400 7.31095300 C 7.24972600 1.83796300 8.33333800 O 11.66656200 3.08321200 6.37846400 C 12.21258400 1.77134500 6.67611500 B 16.33800700 2.06026700 7.07775400 B 14.74630300 2.84153900 7.15527100 C 14.30749100 3.07921700 5.48641900 B 15.93623700 3.37400300 5.92760100 B 16.81468100 1.92623000 5.34605200 B 15.63411400 0.85008000 4.51085000 B 16.15047400 0.49500000 6.20152000 B 14.87107700 1.06278000 7.30894000 C 13.68067100 1.76769700 6.27957200 B 14.04253200 1.62554000 4.56987400 B 14.43482800 0.32030700 5.73199100 B 15.50641600 2.62850900 4.34743300 O 8.30966400 6.37984600 6.52134500 C 6.93404400 6.84747500 6.49494400 B 5.54613300 10.25162000 8.41429500 B 6.65665600 9.51077300 7.26062800 C 7.85703600 8.73206900 8.24091900 B 7.31177900 10.29045800 8.72366000 B 6.18727900 9.95965800 10.07412000 B 6.17809000 8.18541300 10.38213500 B 4.84312800 8.94926700 9.44346100 B 5.14752100 8.65115200 7.70290500 C 6.63194400 7.78886000 7.65832900 B 7.28642500 7.41366100 9.23442900 B 5.52626200 7.38571200 8.92338700 B 7.70186800 9.01376100 9.92503800 C -0.27576500 1.83901900 1.69032300 C -0.29922900 3.24416400 1.82886900 C -1.43629900 3.98279400 1.51825600 C -2.59011300 3.33135100 1.05748200 C -2.59118200 1.94010800 0.89873000 C -1.43963500 1.21068800 1.21571000 O -3.68129400 4.15630200 0.79346000 C -5.98730800 4.63385300 0.30367400 C -7.29113900 4.37362300 0.74038200 C -8.26703100 5.36708100 0.63061300 C -7.97085600 6.62302300 0.08886700 C -6.65810900 6.86064800 -0.34164900 C -5.66646000 5.88300800 -0.23993800 C -4.94533600 3.54757900 0.39815200 O -6.22349100 8.06948200 -0.90863900 C -7.14531300 9.12106300 -1.26772800 B -8.71205400 12.32516200 0.86541300 B -8.23016500 11.59291600 -0.67763200 C -6.49606100 11.71004400 -0.67885800 B -7.37375100 13.05163900 -0.07961100 B -7.22139000 12.90738000 1.69676400 B -6.17826700 11.47661000 2.05524400 B -7.97060400 11.35756200 2.19393500 B -8.58675700 10.54950000 0.73168200 C -7.19323200 10.25414100 -0.24168000 B -5.68576300 10.74552500 0.51428600 B -7.03231900 10.02087300 1.45701500 B -5.81766500 12.53286900 0.65514000 O -9.53053500 4.99226200 1.11200200 C -10.55738400 5.96527100 1.40280800 B -12.67185100 6.80212500 -2.11387500 B -11.88330600 7.37225300 -0.64033600 C -12.97297800 6.92435500 0.63664800 B -13.65480700 7.54616400 -0.81457700 B -14.26484600 6.09381700 -1.66172800 B -13.97067400 4.66106300 -0.60959800 B -12.86522800 5.01524700 -1.98684800 B -11.39514100 5.80218600 -1.34479300 C -11.67258900 5.93740900 0.35155600 B -13.19357400 5.21433200 0.87469600 B -12.19396400 4.48149500 -0.41535400 B -14.45404500 6.22775100 0.11081100 C 2.84401900 -2.01330200 0.82045600 C 4.20335800 -2.33210800 0.60831700 C 4.57883800 -3.44919900 -0.13032700 C 3.59625800 -4.28249800 -0.68352200 C 2.24079900 -3.98601000 -0.50080700 C 1.87932900 -2.86070300 0.24920300 O 4.07550300 -5.38244900 -1.39533900 C 3.91156900 -7.43665700 -2.63057700 C 3.36460300 -8.14101700 -3.70405800 C 4.07070800 -9.22146500 -4.25107600 C 5.31050100 -9.60555800 -3.74067800 C 5.84141800 -8.88199800 -2.66376000 C 5.16262000 -7.80124800 -2.10375300 C 3.13225500 -6.30022700 -2.01011100 O 7.09745000 -9.33537000 -2.22960300 C 7.59436200 -8.99623800 -0.90728300 B 9.68462100 -5.41990500 -1.48933900 B 8.73692000 -6.74863300 -2.18258200 C 9.83969300 -8.10286300 -2.18098200 B 10.46378000 -6.56845200 -2.62499600 B 11.35297900 -6.01765800 -1.17019100 B 11.26132200 -7.32637000 0.06789200 B 10.17505400 -5.89128500 0.17954500 B 8.56873200 -6.34907100 -0.44844000 C 8.74298500 -7.99170900 -0.95186700 B 10.34469000 -8.66710700 -0.62016200 B 9.53159200 -7.53205300 0.50255900 B 11.44158400 -7.73205600 -1.66865300 O 3.44374200 -9.86907400 -5.32026200 C 4.14045700 -10.95931400 -5.97885000 B 2.66450500 -11.47460800 -9.82783000 B 2.95280400 -10.40090800 -8.44530400 C 1.73430200 -10.86074900 -7.28979200 B 1.27383100 -10.78193500 -8.93764900 B 1.22394100 -12.49354500 -9.45903200 B 1.60775500 -13.52796900 -8.03373700 B 2.87362500 -13.17634700 -9.26970700 B 3.93306000 -11.88690300 -8.63506300 C 3.25834900 -11.48071000 -7.10242900 B 1.88622700 -12.46659000 -6.64116400 B 3.28364100 -13.14766500 -7.53101300 B 0.62251500 -12.04530800 -7.83413400 H 1.96085100 1.65101000 5.91813300 H 3.31633700 2.28582600 7.90159600 H 6.90136000 1.18018200 5.79869500 H 5.56437400 0.56188600 3.83469300 H 6.73993500 4.41350600 7.70751100 H 10.60151700 5.38666000 6.02239900 H 9.78993500 1.40945400 7.49724700 H 7.45858200 0.81281200 8.00189500 H 7.38802200 1.87862100 9.41817000 H 12.12566200 1.56105200 7.74739500 H 11.67501800 1.00216900 6.11139900 H 17.11643400 2.22109600 7.95343200 H 14.25728800 3.54541700 7.96232700 H 13.60348900 3.87583800 5.30680700 H 16.31231400 4.49180400 5.96981200 H 17.94428500 1.99817100 5.00272100 H 15.92069100 0.16188500 3.59286200 H 16.80438200 -0.45403700 6.46841600 H 14.49309600 0.56696700 8.31280600 H 13.12488700 1.59707000 3.83187500 H 13.77607400 -0.66046500 5.70633300 H 15.59924200 3.25855700 3.35388300 H 6.22498100 6.01748900 6.50660000 H 6.82714400 7.38527300 5.55115900 H 4.94581300 11.22454800 8.11143900 H 6.94674200 9.78800300 6.15293100 H 8.81925000 8.57017500 7.77896500 H 8.04150300 11.20705800 8.58122700 H 6.04258500 10.74406100 10.94747300 H 6.02928600 7.71810600 11.45839700 H 3.73886100 9.01763700 9.86243900 H 4.35837600 8.43052600 6.85131700 H 7.96746900 6.46163400 9.33893100 H 4.98825600 6.33563300 8.85645300 H 8.68384800 9.09553000 10.57433800 H 0.59229000 3.76252200 2.16610500 H -1.45615000 5.06130500 1.62208500 H -3.47087200 1.41530500 0.54694100 H -1.46100300 0.12997200 1.11899800 H -7.56487900 3.42390600 1.18391800 H -8.73169100 7.38604600 0.01232500 H -4.66027900 6.11014200 -0.56444400 H -5.24558400 2.79367400 1.13627700 H -4.81267500 3.04340500 -0.57039200 H -8.15362000 8.73226600 -1.43182200 H -6.77596600 9.51042700 -2.22013700 H -9.76102100 12.86275900 0.96232600 H -8.78323800 11.52499600 -1.71674200 H -6.03107900 11.73082000 -1.65410200 H -7.42443300 14.02819300 -0.74017900 H -7.22484100 13.86780400 2.38678400 H -5.45770300 11.42376100 2.99105100 H -8.50928500 11.21084200 3.23738700 H -9.48316300 9.78517900 0.63382900 H -4.70609700 10.17726300 0.20151400 H -6.90728800 8.92044400 1.85890500 H -4.83911600 13.16903100 0.48154800 H -10.96931900 5.66952200 2.37043300 H -10.13873500 6.97159000 1.49516700 H -12.47791000 7.35930100 -3.13926300 H -11.14618000 8.26977000 -0.43905000 H -12.92833500 7.52717200 1.53277900 H -14.10666500 8.63620100 -0.79551300 H -15.20300600 6.16020800 -2.37889100 H -14.68666400 3.72028700 -0.58345500 H -12.80811700 4.31403600 -2.93782400 H -10.28508300 5.67468900 -1.72089200 H -13.23462000 4.81934700 1.98398600 H -11.60842700 3.48738000 -0.17903400 H -15.42902200 6.45794300 0.73471100 H 4.97326900 -1.68154600 1.00920500 H 5.62196600 -3.68932700 -0.30052000 H 1.46527800 -4.61585700 -0.91933500 H 0.82603200 -2.65696100 0.41176200 H 2.40960900 -7.86636700 -4.13691400 H 5.88023600 -10.43694600 -4.13164000 H 5.58260600 -7.20099600 -1.30943600 H 2.53564000 -5.77740000 -2.76880500 H 2.44409200 -6.68249200 -1.24125400 H 6.79820800 -8.60215900 -0.27197500 H 7.94876000 -9.93697400 -0.48183000 H 9.44796200 -4.30473600 -1.80453300 H 7.86170100 -6.74547000 -2.96573800 H 9.62846700 -8.86151700 -2.91960300 H 10.72328900 -6.37398200 -3.75954000 H 12.29656200 -5.31081000 -1.26464000 H 12.12101400 -7.54257900 0.85070500 H 10.28033300 -5.09904000 1.05211200 H 7.50686300 -6.01399300 -0.05230200 H 10.39572800 -9.83124700 -0.44569100 H 9.10283400 -7.95875700 1.51794400 H 12.33777600 -8.30550300 -2.17929100 H 5.08909100 -10.60240800 -6.39391200 H 4.34016900 -11.76446900 -5.26374000 H 2.94099200 -11.11593000 -10.92032100 H 3.40040300 -9.31421200 -8.37611500 H 1.46832600 -10.09710800 -6.57682700 H 0.58367600 -9.88961300 -9.28433400 H 0.47813700 -12.84925700 -10.30539900 H 1.14681600 -14.60497400 -7.87154400 H 3.30424400 -14.01951500 -9.97904900 H 5.10148800 -11.76554600 -8.76212800 H 1.70129600 -12.61733300 -5.48770400 H 4.02768500 -13.84930100 -6.93890200 H -0.49417400 -11.98054300 -7.45766800 C 1.71327300 1.40839700 3.16272300 C 1.31733100 -0.06755200 1.28927100 C 3.20757700 -0.44539100 2.74868500 H 0.75691000 -0.31733800 0.39465500 H 4.04852400 -1.05807100 3.05503400 H 1.42623100 2.27015600 3.75562300 Compound Ph-9-CB Atom X Y Z C 4.63498200 0.93705000 -0.79402600 C 3.24679100 0.81936600 -0.98304900 C 2.61105700 -0.43398300 -0.98674100 C 3.39299000 -1.58613900 -0.79253500 C 4.78271300 -1.50272000 -0.59846200 C 5.38922900 -0.23444200 -0.60431900 C 5.59142500 -2.73065000 -0.37970000 C 6.64806200 -2.74782500 0.55657700 C 7.39727200 -3.89824600 0.78052200 C 7.10683300 -5.06897300 0.06621900 C 6.07186600 -5.07962000 -0.87569300 C 5.32537200 -3.91468600 -1.08783100 O 7.90623700 -6.17095800 0.37065600 C 8.56119100 -8.48361400 0.31689700 C 9.50814800 -8.15577100 1.28618500 C 10.32991100 -9.15401700 1.81591600 C 10.25184400 -10.47898500 1.36704900 C 9.25627700 -10.80962200 0.42371600 C 8.43045500 -9.81760800 -0.10777500 C 7.64828800 -7.43655400 -0.28168200 O 9.17302700 -12.16210100 0.08033500 C 8.11324800 -12.58866600 -0.80994800 B 8.87618300 -16.35676700 -2.39736600 B 8.10665800 -14.77450100 -2.52997800 C 6.77173600 -14.85014700 -1.41168100 B 7.08774000 -16.23530100 -2.37411500 B 7.91032000 -17.36104700 -1.25351500 B 7.97484600 -16.58887200 0.37397400 B 9.42676000 -16.57544300 -0.69679900 B 9.53728400 -14.96570600 -1.47152400 C 8.16003600 -14.10818100 -0.89931700 B 7.19962500 -15.00253400 0.26916400 B 8.98668100 -15.11596000 0.23860100 B 6.53493900 -16.37930000 -0.66806200 O 11.31616500 -8.77890900 2.74657700 C 11.31129300 -9.37962000 4.08505400 B 10.81317800 -7.38434500 7.68774300 B 11.04879600 -8.89222600 6.78313100 C 9.48247700 -9.23836700 6.11771700 B 9.54154800 -8.64687600 7.72242600 B 9.07256400 -6.92657600 7.56590300 B 8.69465900 -6.60643600 5.82980600 B 10.28494000 -6.11665600 6.52285600 B 11.50026800 -7.32922900 6.03469900 C 10.61868400 -8.50485600 5.12893200 B 8.92340800 -8.11325500 4.92630000 B 10.20201200 -6.84933100 4.89169800 B 8.23676800 -8.16390100 6.58421200 O 11.09482100 -11.42634700 1.95946300 C 11.90195400 -12.31792500 1.11419200 B 15.98561800 -11.92324600 1.82330300 B 14.31920300 -11.61056000 2.35424900 C 13.78910700 -10.29291200 1.34992600 B 15.39471700 -10.23843500 1.94701500 B 16.40172000 -10.71997300 0.54799700 B 15.31053600 -10.98550300 -0.86228000 B 15.93464400 -12.38978500 0.08211100 B 14.64964000 -12.93076700 1.19501800 C 13.34026500 -11.83385300 0.92938100 B 13.64835900 -10.66330500 -0.33993800 B 14.22848300 -12.35346700 -0.45309500 B 14.98277100 -9.65879900 0.29505400 C 1.13811600 -0.53950800 -1.16023400 C 0.56585800 -1.60179100 -1.89291100 C -0.81224200 -1.71356000 -2.04853200 C -1.65971300 -0.75795800 -1.47138700 C -1.12139000 0.30969500 -0.74458900 C 0.26678000 0.40738000 -0.59501000 O -3.02612100 -0.96208500 -1.67548500 C -5.37390100 -0.50217000 -1.42234300 C -6.46679400 0.09424100 -0.78313400 C -7.76246400 -0.31737700 -1.09830200 C -7.99475500 -1.32247300 -2.04639100 C -6.88624400 -1.95135800 -2.64349600 C -5.58700800 -1.52925900 -2.35185800 C -3.97487100 -0.02650200 -1.10200400 O -7.18454100 -3.00022700 -3.51721500 C -6.08684900 -3.79380500 -4.05275200 B -7.80572700 -6.20114100 -6.98124700 B -7.94102300 -4.80515300 -5.89371200 C -8.19528200 -5.51926000 -4.31843500 B -9.00798600 -6.22516000 -5.65162600 B -8.05520400 -7.69890000 -6.01235700 B -6.72854400 -7.82000800 -4.79568100 B -6.39069100 -7.18621900 -6.44984100 B -6.32594500 -5.40543700 -6.37125000 C -6.66892200 -5.02886500 -4.72105600 B -6.86910200 -6.44559800 -3.69298000 B -5.66544300 -6.39116400 -5.02000400 B -8.34966500 -7.22815600 -4.31172000 O -8.84669700 0.31736900 -0.46507700 C -9.55323300 -0.48207800 0.55331200 B -11.31154600 0.50880700 4.15399800 B -11.39528900 -0.31130800 2.58469200 C -11.70334500 0.96571300 1.44887400 B -12.53312300 1.02586000 2.94912000 B -11.64320200 2.26134900 3.88536700 B -10.33494800 2.92944400 2.83484400 B -9.95526200 1.69649300 4.09179100 B -9.80148100 0.11351100 3.28785400 C -10.13653600 0.42652800 1.61842200 B -10.41914600 2.12402000 1.25841000 B -9.20086100 1.59270700 2.46752300 B -11.93397100 2.51268400 2.13865200 O -9.31231200 -1.72882300 -2.28564100 C -9.81509300 -1.70445200 -3.66773100 B -11.83600200 1.48666000 -5.38986100 B -10.42038200 0.90063800 -4.50473100 C -10.98117400 0.67152400 -2.88058000 B -11.52191300 2.06742700 -3.72491500 B -13.19484100 1.66443400 -4.21707100 B -13.60028100 0.03474700 -3.56542300 B -13.12639200 0.23007500 -5.29365600 B -11.41019800 -0.25398900 -5.45432900 C -10.91345300 -0.66229900 -3.85852700 B -12.18740200 -0.57523200 -2.67744000 B -12.50515100 -1.14288000 -4.34092400 B -12.59883200 1.16641100 -2.60578700 C 5.29255100 2.27045900 -0.81341700 C 6.38302700 2.55878600 0.03579100 C 6.99833400 3.80676400 0.02537800 C 6.53370300 4.80708900 -0.83983000 C 5.45492000 4.55013500 -1.69355000 C 4.84890900 3.28906000 -1.67423000 O 7.21234400 6.02586200 -0.77489700 C 7.60229500 8.34098900 -1.29957400 C 7.10006300 9.62475100 -1.53717100 C 7.89679000 10.74930200 -1.31152100 C 9.20925100 10.60830100 -0.83066400 C 9.72321700 9.31056800 -0.65193700 C 8.92102300 8.18617400 -0.85354500 C 6.73183400 7.13895400 -1.57608600 O 11.05338600 9.22375300 -0.19815000 C 11.94122500 8.19530500 -0.73042500 B 15.45554500 9.85506400 -2.22334500 B 14.00517800 10.03071400 -1.21352100 C 12.71829000 10.29081600 -2.35806600 B 14.21456100 11.07061700 -2.65814900 B 14.97384000 10.08302400 -3.94478700 B 13.82434700 8.76848400 -4.39402000 B 15.21594700 8.42571100 -3.29854800 B 14.61352800 8.39830500 -1.61942200 C 12.93078200 8.76361200 -1.74817400 B 12.36876200 8.94722100 -3.40047800 B 13.60486200 7.73187400 -2.94902600 B 13.21455400 10.40458100 -3.99684600 O 7.30838900 11.99846400 -1.51110000 C 7.93040800 12.91943400 -2.46984100 B 6.31997500 15.87417600 -4.86585700 B 7.51766000 15.36665200 -3.66113700 C 6.62945400 15.31275200 -2.16772500 B 6.30738400 16.61765000 -3.23503200 B 4.75971500 16.17045900 -4.01124200 B 4.20298100 14.61052100 -3.29475700 B 5.00806100 14.63643400 -4.90489200 B 6.70543300 14.13996100 -4.68509600 C 6.87798200 13.88429400 -2.98336300 B 5.38426100 14.10005500 -2.07680100 B 5.41368900 13.35896200 -3.71313400 B 5.00644700 15.84287400 -2.27095900 O 9.99087900 11.76392800 -0.65979100 C 10.71745600 11.98479600 0.60163800 B 10.33781400 14.48228500 3.86815200 B 10.82868800 12.92955300 3.16507700 C 9.33941200 12.05594200 2.97660000 B 9.53727900 12.97469400 4.40961300 B 8.55243500 14.43988500 4.12367100 B 7.75676900 14.27313100 2.51071000 B 9.22911400 15.29376200 2.70136500 B 10.62946700 14.36395200 2.11113000 C 9.97770300 12.82665800 1.63601000 B 8.23623900 12.71510000 1.81299500 B 9.05106300 14.22377900 1.27332100 B 7.94969900 12.84693900 3.58001600 H 2.65257100 1.71540800 -1.12627100 H 2.90737300 -2.55422700 -0.73218300 H 6.46759500 -0.16357100 -0.51053800 H 6.86243800 -1.85568500 1.13539000 H 8.19739900 -3.91803100 1.51098100 H 5.84373300 -5.96809500 -1.45172100 H 4.53850900 -3.92453200 -1.83509400 H 9.60753900 -7.13909500 1.63604500 H 7.67741300 -10.06895200 -0.84589400 H 7.82606100 -7.33884700 -1.36294800 H 6.59591700 -7.72261600 -0.13875300 H 7.14353100 -12.26566500 -0.41218600 H 8.26045100 -12.14658500 -1.80144000 H 9.45413200 -16.80687800 -3.32522500 H 8.03611000 -13.99745100 -3.41320000 H 5.93511900 -14.20087400 -1.62787500 H 6.34321400 -16.48082900 -3.25601500 H 7.80694900 -18.53141400 -1.38563600 H 7.92337900 -17.20211800 1.38348800 H 10.40346600 -17.18683500 -0.43113700 H 10.50679600 -14.34400500 -1.72981900 H 6.58623200 -14.36596100 1.04832800 H 9.59261500 -14.60686400 1.10903500 H 5.42896400 -16.71912300 -0.43612100 H 10.86483200 -10.37530300 4.04451100 H 12.36510500 -9.47601600 4.34627600 H 11.47952600 -7.15534700 8.63733700 H 11.79193200 -9.79304400 6.94411100 H 9.28282800 -10.27980000 5.90925800 H 9.31335900 -9.39875200 8.60294300 H 8.50893300 -6.36770900 8.44280400 H 7.87613300 -5.82656700 5.48202600 H 10.58418800 -4.97970700 6.65489500 H 12.63251100 -7.16648000 5.74184800 H 8.36919200 -8.54065100 3.98127500 H 10.47361900 -6.34503500 3.86335200 H 7.14582900 -8.59589300 6.71222400 H 11.91295100 -13.27124000 1.64217100 H 11.42184900 -12.45196400 0.14679600 H 16.77724200 -12.35786400 2.58716200 H 13.79805900 -11.76044400 3.40027100 H 13.01521200 -9.66439800 1.77169000 H 15.64782300 -9.46095200 2.79852400 H 17.50112700 -10.30327400 0.41751100 H 15.63096700 -10.76869000 -1.98014900 H 16.69790300 -13.16483500 -0.38311800 H 14.36993500 -14.03241500 1.51744600 H 12.71169100 -10.24966000 -0.92356000 H 13.68174100 -13.07867800 -1.20922100 H 14.96455400 -8.50196300 0.06258800 H 1.21247800 -2.33530700 -2.36284000 H -1.25046700 -2.52642700 -2.61583100 H -1.75729000 1.05576700 -0.28402200 H 0.67270600 1.22159500 -0.00387000 H -6.33965300 0.87859000 -0.04531800 H -4.72407900 -1.98715500 -2.81303900 H -3.80009500 0.97551400 -1.52037800 H -3.83218100 0.03296400 -0.01448800 H -5.52600200 -3.21039300 -4.79005100 H -5.41670700 -4.08997000 -3.24028900 H -8.13713200 -6.09964500 -8.11157700 H -8.32834800 -3.70945400 -6.07759200 H -8.70101300 -4.88837800 -3.60435200 H -10.17285300 -6.06326800 -5.74841500 H -8.57018000 -8.65904800 -6.47186400 H -6.29866100 -8.84901400 -4.40244100 H -5.71713500 -7.78169900 -7.21851300 H -5.61278900 -4.66571900 -6.95425100 H -6.59332800 -6.31213000 -2.55522200 H -4.52303500 -6.30245500 -4.73029900 H -9.08305900 -7.71895000 -3.52843600 H -10.32995900 -1.07065500 0.05879900 H -8.83997900 -1.16170300 1.02710300 H -11.62344100 -0.06770000 5.13832500 H -11.72436300 -1.40459600 2.29202800 H -12.20651300 0.67593800 0.53726400 H -13.68675800 0.77865300 2.95975100 H -12.19590900 2.92569300 4.69276800 H -9.96369600 4.05017600 2.90242700 H -9.30220000 1.95439000 5.04402500 H -9.05171200 -0.76826800 3.52519800 H -10.17066300 2.51489100 0.17980000 H -8.05717100 1.69300400 2.19281400 H -12.69393600 3.24979600 1.61829100 H -8.99405900 -1.52036200 -4.36003800 H -10.23461300 -2.69151800 -3.86486400 H -11.69401700 2.18892800 -6.33065000 H -9.26528600 1.06175700 -4.67371200 H -10.23395300 0.72479900 -2.09809100 H -11.08437000 3.11562600 -3.40549700 H -14.01226700 2.51163600 -4.32889300 H -14.68914200 -0.27098100 -3.21955500 H -13.89040400 0.05404400 -6.17925900 H -10.89264200 -0.82514500 -6.35012400 H -12.11427200 -1.27751100 -1.73489600 H -12.68917800 -2.29825600 -4.50459400 H -12.87506000 1.63222600 -1.55565300 H 6.73344100 1.80311300 0.73074700 H 7.82628600 4.03246300 0.68720800 H 5.08569000 5.30402500 -2.37764000 H 4.03240200 3.09156600 -2.36083400 H 6.08632700 9.78440200 -1.88649900 H 9.29189100 7.19028400 -0.65037100 H 5.68498700 7.35669500 -1.32806900 H 6.77764500 6.86647300 -2.64102000 H 12.49366100 7.80110100 0.12320800 H 11.36658600 7.39123100 -1.19293600 H 16.51146600 10.17505900 -1.79815300 H 13.86305300 10.43505100 -0.11644200 H 11.86525400 10.83649300 -1.98045300 H 14.27873400 12.23761000 -2.49399900 H 15.70231300 10.57373000 -4.73653500 H 13.74125500 8.32445100 -5.48680100 H 16.11463300 7.73194200 -3.62996400 H 14.94290500 7.69600400 -0.72822500 H 11.23874400 8.68822700 -3.61054500 H 13.28294800 6.59486500 -2.93113200 H 12.62130800 11.13469500 -4.70936700 H 8.75094500 13.44722800 -1.98171700 H 8.32578900 12.35070700 -3.31671500 H 6.66475200 16.48388300 -5.81886000 H 8.68478000 15.52201800 -3.60615300 H 7.21307100 15.44625100 -1.26794400 H 6.70386400 17.69027300 -2.94356200 H 3.99771600 17.00148800 -4.36909800 H 3.06034200 14.33937700 -3.15300500 H 4.42602700 14.37105400 -5.90039800 H 7.37989000 13.48045300 -5.39652900 H 5.25235400 13.50935300 -1.07213700 H 5.22624000 12.19717900 -3.80702800 H 4.54147900 16.40691500 -1.34476300 H 11.01672200 11.02410400 1.02092400 H 11.61084600 12.53070600 0.29741100 H 11.08143600 15.07179800 4.57343700 H 11.82564300 12.30839200 3.26416300 H 9.42526100 10.97872300 2.98209900 H 9.72804900 12.39673900 5.42051600 H 8.03326900 15.00858800 5.02099600 H 6.69027200 14.72319000 2.26859100 H 9.19276100 16.46988600 2.57998900 H 11.57529200 14.74557400 1.51549700 H 7.65113200 11.97822400 1.11493900 H 8.95778600 14.54824700 0.14273500 H 7.08739600 12.18825000 4.04330300 Excitation energies and oscillator strengths: compound Tz-6-CB Excited State 1: 3.6611 eV 338.66 nm f=0.0000 =0.000 425 -> 430 0.13787 427 -> 430 -0.10938 427 -> 431 -0.26552 428 -> 430 0.48645 429 -> 431 0.37485 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -4681.30120377 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 3.8325 eV 323.51 nm f=0.6296 =0.000 427 -> 430 0.28635 428 -> 431 0.16749 429 -> 430 0.54584 429 -> 431 0.24621 Excited State 3: 3.8390 eV 322.96 nm f=0.7506 =0.000 425 -> 430 -0.12530 427 -> 430 -0.11114 427 -> 431 0.14722 428 -> 430 -0.33631 429 -> 430 -0.22214 429 -> 431 0.52348 Excited State 4: 3.8662 eV 320.69 nm f=0.9900 =0.000 427 -> 430 0.51628 428 -> 431 -0.43459 429 -> 430 -0.14517 Excited State 5: 3.8826 eV 319.33 nm f=0.0663 =0.000 427 -> 431 0.61157 428 -> 430 0.30686 428 -> 431 0.11993 Excitation energies and oscillator strengths: compound Tz-9-CB Excited State 1: 3.6723 eV 337.62 nm f=0.0004 =0.000 560 -> 562 0.48672 561 -> 563 0.48316 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -6017.09962477 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 3.8514 eV 321.92 nm f=0.8259 =0.000 559 -> 562 0.67991 Excited State 3: 3.8566 eV 321.49 nm f=1.2503 =0.000 559 -> 562 -0.10118 559 -> 563 0.43695 560 -> 562 -0.22859 560 -> 563 0.26853 561 -> 562 0.27431 561 -> 563 0.29881 Excited State 4: 3.8698 eV 320.39 nm f=0.4552 =0.000 560 -> 562 0.29993 560 -> 563 0.34121 561 -> 562 0.41292 561 -> 563 -0.30861 Excited State 5: 3.8749 eV 319.97 nm f=0.0803 =0.000 559 -> 563 0.52766 560 -> 562 0.31468 560 -> 563 -0.14665 561 -> 562 -0.16789 561 -> 563 -0.23076 Excitation energies and oscillator strengths: compound Ph-6-CB Excited State 1: 4.1690 eV 297.40 nm f=0.0101 =0.000 428 -> 431 0.43972 429 -> 430 0.53238 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -4633.18803965 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 4.4954 eV 275.80 nm f=0.9739 =0.000 428 -> 430 0.21130 428 -> 431 0.47372 429 -> 430 -0.39673 429 -> 431 0.22651 Excited State 3: 4.5030 eV 275.34 nm f=0.8982 =0.000 428 -> 430 0.42057 428 -> 431 -0.23900 429 -> 430 0.19244 429 -> 431 0.45470 Excited State 4: 4.5901 eV 270.11 nm f=0.0010 =0.000 428 -> 430 0.50815 429 -> 431 -0.47130 Excited State 5: 4.7374 eV 261.72 nm f=0.2768 =0.000 427 -> 430 0.66524 427 -> 431 -0.12166 Excitation energies and oscillator strengths: compound Ph-9-CB Excited State 1: 4.1904 eV 295.88 nm f=0.0077 =0.000 560 -> 562 -0.16575 560 -> 563 0.41287 561 -> 562 0.49073 561 -> 563 0.16648 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -5968.98491992 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 4.5086 eV 274.99 nm f=0.9606 =0.000 560 -> 562 0.17858 560 -> 563 0.41044 561 -> 562 -0.40931 561 -> 563 0.31752 Excited State 3: 4.5153 eV 274.59 nm f=1.0776 =0.000 560 -> 562 0.40020 560 -> 563 -0.27339 561 -> 562 0.22926 561 -> 563 0.42985 Excited State 4: 4.6030 eV 269.36 nm f=0.0540 =0.000 560 -> 562 0.50777 560 -> 563 0.21232 561 -> 562 0.12532 561 -> 563 -0.40256 Excited State 5: 4.6833 eV 264.73 nm f=0.0000 =0.000 559 -> 563 -0.10766 559 -> 565 0.14440 560 -> 565 -0.22370 561 -> 564 0.53748 561 -> 565 0.26816