%chk=4CzIPN_doublet_cationic.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 2 C -1.87567100 -0.77715400 0.22693200 C -0.61037800 -1.37662100 0.12087400 C 0.50961800 -0.56222200 -0.12367900 C 0.32991200 0.82641900 -0.22804200 C -0.93538300 1.42588000 -0.12198200 C -2.05537600 0.61147500 0.12255200 C 2.48903500 -1.19673800 -1.48112600 C 2.44252700 -1.91415200 0.67213200 C 2.20295000 -0.59320100 -2.70639000 C 3.57457600 -2.08176000 -1.32060800 C 2.14916800 -2.09329700 2.02367800 C 3.54302400 -2.54394000 0.05646900 C 3.03731100 -0.89397800 -3.77903100 H 1.35009300 0.07697200 -2.83159600 C 4.40027400 -2.36962300 -2.41201900 C 2.95404500 -2.97005500 2.74444700 H 1.31994300 -1.56706800 2.49810400 C 4.34406900 -3.41690900 0.80028500 C 4.12537300 -1.77136200 -3.63762800 H 2.83743700 -0.43708300 -4.75093400 H 5.24018700 -3.05916400 -2.30180900 C 4.03450700 -3.63400500 2.13952200 H 2.73987200 -3.14037500 3.80208300 H 5.19641500 -3.91664700 0.33476700 H 4.75873800 -1.98621400 -4.50097500 H 4.64557100 -4.31734400 2.73318500 C 0.07593100 -3.63292100 -0.67852400 C -0.62140600 -3.45861100 1.47509300 C 0.34075700 -3.40744600 -2.02902500 C 0.32842800 -4.87716900 -0.06623200 C -1.10574200 -3.00347100 2.70230600 C -0.12124600 -4.76634900 1.31050300 C 0.92103600 -4.44505100 -2.75194500 H 0.10433200 -2.45334900 -2.50162200 C 0.90657200 -5.90993800 -0.81184800 C -1.08244300 -3.89443000 3.77130900 H -1.47553800 -1.98459300 2.83329100 C -0.10814500 -5.64552400 2.39797200 C 1.21118900 -5.68110000 -2.15023600 H 1.15147400 -4.29196700 -3.80881000 H 1.11300300 -6.87710100 -0.34819000 C -0.59088100 -5.20227900 3.62507200 H -1.45401500 -3.56493400 4.74424700 H 0.28263100 -6.65901200 2.28310700 H 1.66888700 -6.47427500 -2.74534200 H -0.58685600 -5.87476500 4.48555400 C -3.98825300 1.96339800 -0.67332500 C -4.03487800 1.24594400 1.47991500 C -3.69479800 2.14257300 -2.02484800 C -5.08880600 2.59314700 -0.05772300 C -3.74888300 0.64235100 2.70516900 C -5.12044000 2.13093100 1.31933900 C -4.49965700 3.01930900 -2.74566500 H -2.86553400 1.61635100 -2.49921500 C -5.88981300 3.46611500 -0.80158200 C -4.58333200 0.94306800 3.77776000 H -2.89604300 -0.02784000 2.83040700 C -5.94622300 2.41874000 2.41070100 C -5.58016700 3.68323100 -2.14079700 H -4.28542800 3.18963800 -3.80328900 H -6.74221400 3.96581700 -0.33612600 C -5.67139200 1.82044700 3.63631200 H -4.38353100 0.48613400 4.74965900 H -6.78613800 3.10827300 2.30045900 H -6.19121100 4.36656200 -2.73449000 H -6.30482200 2.03525800 4.49962100 C -0.92449500 3.50788500 -1.47618800 C -1.62176300 3.68213800 0.67745300 C -0.44026600 3.05274600 -2.70344500 C -1.42471300 4.81559700 -1.31156900 C -1.88649300 3.45665700 2.02797500 C -1.87432800 4.92639000 0.06518500 C -0.46365700 3.94370400 -3.77244500 H -0.07048700 2.03386500 -2.83445900 C -1.43789700 5.69477500 -2.39903500 C -2.46678400 4.49423300 2.75092900 H -1.64994500 2.50259900 2.50057500 C -2.45249400 5.95912400 0.81083700 C -0.95522500 5.25154400 -3.62616600 H -0.09215300 3.61422100 -4.74541400 H -1.82872700 6.70824100 -2.28416000 C -2.75703900 5.73026300 2.14923500 H -2.69714300 4.34115200 3.80781200 H -2.65901500 6.92627600 0.34719800 H -0.95934700 5.92402300 -4.48665400 H -3.21473500 6.52341700 2.74437000 N -1.05705400 2.81663500 -0.26429900 N -3.34023700 1.15645900 0.26639700 N 1.79447300 -1.10721200 -0.26756400 N -0.48875200 -2.76737700 0.26319700 C 1.48607700 1.66741500 -0.36926600 C -3.03183200 -1.61813700 0.36827700 N -3.96268700 -2.29443400 0.47874100 N 2.41693300 2.34373900 -0.47956300 --link1-- %chk=4CzIPN_doublet_cationic.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=4CzIPN_doublet_cationic.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=4CzIPN_doublet_cationic.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=4CzIPN_doublet_cationic.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read