%chk=PC2_triplet.chk %Mem=24000MB %NProc=24 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) coments 0 3 C -4.60496300 2.03788300 -2.25611100 C -3.26201500 2.27782300 -2.55684000 C -2.24374400 1.63720400 -1.85450800 C -2.62024900 0.76994100 -0.82786700 C -3.97497400 0.49498800 -0.53128000 C -4.97294500 1.13509700 -1.24911000 H -5.37894700 2.54789400 -2.82290500 H -3.00156800 2.96878600 -3.35419300 H -1.20030200 1.79583800 -2.11124100 H -6.02213000 0.93806600 -1.04270000 C -2.62069800 -0.76885100 0.82782700 C -2.24472400 -1.63634600 1.85446900 C -3.26338200 -2.27639500 2.55676000 C -4.60618400 -2.03568400 2.25599900 C -4.97362000 -1.13267900 1.24899200 C -3.97526400 -0.49313400 0.53120000 H -1.20138200 -1.79560700 2.11121800 H -3.00335700 -2.96751200 3.35411800 H -5.38047600 -2.54525700 2.82276400 H -6.02268600 -0.93504800 1.04255100 N -1.81440200 0.00032000 -0.00000300 C -0.39262300 -0.00006400 -0.00004600 C 0.27579000 1.15164100 0.41815300 C 0.27514500 -1.15213200 -0.41834800 C 1.72510400 1.14362600 0.44003500 C 1.72445600 -1.14480000 -0.44051900 C 2.40327100 -0.00075600 -0.00035800 C 4.62592800 0.72119500 -0.87415300 C 4.62579400 -0.72297800 0.87354000 C 4.25684900 1.55715100 -1.92483600 C 5.97607800 0.45867700 -0.55818800 C 4.25654000 -1.55893100 1.92416300 C 5.97599300 -0.46007500 0.55810000 C 5.28011500 2.14692300 -2.65952800 H 3.21075400 1.74016000 -2.16309900 C 6.98491500 1.06234300 -1.31178800 C 5.27968800 -2.14834900 2.65930800 H 3.21040500 -1.74219600 2.16205000 C 6.98470500 -1.06342400 1.31212000 C 6.62926900 1.90619900 -2.35767200 H 5.02662300 2.80684100 -3.48564600 H 8.03201200 0.87201000 -1.08444500 C 6.62888900 -1.90729600 2.35793500 H 5.02606000 -2.80824800 3.48539900 H 8.03183700 -0.87281800 1.08516700 H 7.40343300 2.38390900 -2.95279300 H 7.40295600 -2.38475100 2.95338600 N 3.81267000 -0.00108100 -0.00052600 C -0.65573200 3.43801800 0.12933200 C -1.37118800 2.27297600 1.92901400 C 0.02265600 3.87705700 -1.00961000 C -1.72404000 4.17240000 0.69649700 C -1.50365600 1.35314600 2.96305200 C -2.18637700 3.41970300 1.84047800 C -0.39161200 5.07372700 -1.57844400 H 0.84028300 3.29992700 -1.43809200 C -2.12305600 5.37032300 0.10637400 C -2.52340900 1.56745400 3.88862200 H -0.82993600 0.50425200 3.05233500 C -3.19679200 3.62054200 2.78081000 C -1.45260000 5.81342500 -1.02945200 H 0.11520500 5.44446200 -2.46560400 H -2.94625000 5.94611700 0.52384000 C -3.36762800 2.68098900 3.79517500 H -2.65806100 0.85657800 4.70061900 H -3.83955800 4.49653900 2.72362200 H -1.75171500 6.74569400 -1.50140100 H -4.15469100 2.81994900 4.53164400 C -0.65748200 -3.43800700 -0.12920500 C -1.37261700 -2.27276800 -1.92888900 C 0.02081300 -3.87726500 1.00970800 C -1.72621900 -4.17192100 -0.69616800 C -1.50480600 -1.35295200 -2.96297400 C -2.18834600 -3.41909600 -1.84013900 C -0.39397100 -5.07367500 1.57870900 H 0.83875600 -3.30047900 1.43804900 C -2.12574900 -5.36959300 -0.10588200 C -2.52480900 -1.56683600 -3.88836900 H -0.83069900 -0.50438400 -3.05242300 C -3.19900800 -3.61951400 -2.78029500 C -1.45538400 -5.81291100 1.02991000 H 0.11275800 -5.44456400 2.46585500 H -2.94927900 -5.94502800 -0.52318400 C -3.36954800 -2.67995800 -3.79470700 H -2.65924100 -0.85595000 -4.70039400 H -3.84219900 -4.49518800 -2.72294000 H -1.75490500 -6.74498700 1.50198200 H -4.15679600 -2.81859900 -4.53103800 N -0.45809100 -2.27429000 -0.86575900 N -0.45680500 2.27414500 0.86576200 C 2.44218300 -2.23880000 -0.96435300 N 3.02332800 -3.16097300 -1.39171400 C 2.44348500 2.23715100 0.96392300 N 3.02524100 3.15889500 1.39139700 --Link1-- %chk=PC2_triplet.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_triplet.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_triplet.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