%chk=PC2_doublet.chk %Mem=24000MB %NProc=24 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) coments -1 2 C -4.77295100 -1.95565700 2.25103800 C -3.42790100 -2.23724500 2.54039500 C -2.39405800 -1.62968700 1.83777300 C -2.73594800 -0.73795800 0.82381100 C -4.08193600 -0.42827700 0.53164000 C -5.10608000 -1.04757700 1.25316100 H -5.55825900 -2.44792400 2.81932900 H -3.18510000 -2.94199600 3.33309400 H -1.35528200 -1.84266000 2.07872600 H -6.14790000 -0.81651900 1.03844100 C -2.70809700 0.80204400 -0.82958600 C -2.33437800 1.67359500 -1.84983100 C -3.34504600 2.33206300 -2.54013400 C -4.69872200 2.12005900 -2.23231500 C -5.06469200 1.22947700 -1.23015600 C -4.06404100 0.55875400 -0.52173200 H -1.28923400 1.83391100 -2.10380100 H -3.07715700 3.02252100 -3.33728800 H -5.46531500 2.65164200 -2.79068000 H -6.11407100 1.05113300 -1.00246400 N -1.90631300 0.01298300 -0.00692600 C -0.48982100 -0.00712600 -0.00593300 C 0.17855200 -1.16684500 -0.42277900 C 0.20948900 1.13404800 0.40980000 C 1.63006200 -1.16384900 -0.47045200 C 1.66050100 1.09575500 0.44957300 C 2.32495700 -0.04247300 -0.01377500 C 4.54765200 -0.60973300 0.96889400 C 4.55148400 0.52352800 -0.98741800 C 4.17135700 -1.27437800 2.13345600 C 5.90061800 -0.38725000 0.62925600 C 4.17975200 1.18485700 -2.15535900 C 5.90302800 0.33718500 -0.62174000 C 5.18971300 -1.72898300 2.96483600 H 3.12296500 -1.42689500 2.38317400 C 6.90387900 -0.85422700 1.48177800 C 5.20133200 1.67097500 -2.96461000 H 3.13245700 1.31178800 -2.42355200 C 6.90966700 0.83356500 -1.45344100 C 6.54110800 -1.52446400 2.64446400 H 4.93148400 -2.25265400 3.88221500 H 7.95274900 -0.69379700 1.23944300 C 6.55139700 1.49962300 -2.61989500 H 4.94688400 2.19337200 -3.88377400 H 7.95761600 0.70032000 -1.19144700 H 7.31128700 -1.89362600 3.31711100 H 7.32414600 1.89238000 -3.27603500 N 3.73978300 -0.05765900 -0.01932300 C -0.53873400 -3.50941200 0.00317200 C -1.47340300 -2.48237800 -1.77651600 C 0.22242200 -3.82418200 1.12712200 C -1.52010800 -4.38832100 -0.50208100 C -1.79537000 -1.60127600 -2.80558800 C -2.12416800 -3.72818800 -1.63590900 C -0.02001500 -5.04487200 1.74746800 H 0.97006500 -3.13427600 1.51492300 C -1.74583900 -5.61008100 0.13626200 C -2.81989300 -1.96534700 -3.67189800 H -1.26947100 -0.65683400 -2.92252500 C -3.14564500 -4.07818800 -2.52244900 C -0.99341900 -5.93153400 1.26012900 H 0.55719200 -5.31603500 2.62840800 H -2.50457700 -6.29541800 -0.23744900 C -3.49593200 -3.18810300 -3.53115400 H -3.09870800 -1.28716100 -4.47604000 H -3.65866900 -5.03310700 -2.42277700 H -1.15816500 -6.87821500 1.76878500 H -4.29396400 -3.44239400 -4.22444800 C -0.45597200 3.49545600 -0.00209200 C -1.40695200 2.47840000 1.77489400 C 0.31088900 3.80244100 -1.12429000 C -1.42129700 4.38940400 0.50786200 C -1.74002000 1.60069000 2.80320500 C -2.03633600 3.73546400 1.63935200 C 0.09063300 5.03075700 -1.73788200 H 1.04649400 3.10140300 -1.51545000 C -1.62464300 5.61861500 -0.12352400 C -2.75580700 1.97961300 3.67327400 H -1.22894800 0.64770300 2.91652400 C -3.04996900 4.10002900 2.52900400 C -0.86639900 5.93244500 -1.24561300 H 0.67291400 5.29634500 -2.61718800 H -2.37048300 6.31574600 0.25431500 C -3.41244900 3.21335900 3.53651000 H -3.04316700 1.30452900 4.47706700 H -3.54707700 5.06373500 2.43327300 H -1.01357200 6.88484800 -1.74896600 H -4.20451200 3.47916700 4.23234200 N -0.45444600 2.32846400 0.76636300 N -0.51675200 -2.34603600 -0.77008000 C 2.41197200 2.16311200 0.98127500 N 3.04398400 3.04925600 1.41566500 C 2.35046000 -2.25249500 -1.00327800 N 2.95204200 -3.15876200 -1.43872000 --Link1-- %chk=PC2_doublet.chk %Mem=24000MB %NProc=24 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=PC2_doublet.chk %Mem=24000MB %NProc=24 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=PC2_doublet.chk %Mem=24000MB %NProc=24 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput