%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization EPN CONF61 octanol 0 1 S 3.0471404027 1.8257849385 -1.5572896371 P 1.7228249243 1.0561949716 -0.3978980419 O 0.2409785088 1.2265432372 -1.0934297005 O 1.5665512555 1.6962968476 1.0586708050 O -4.5578887150 -2.5446507782 0.1171728228 O -4.9844719817 -0.9642358308 1.4841792124 N -4.3046004626 -1.4781610799 0.6268079510 C 1.8438318555 -0.6974437186 -0.0311299853 C -0.8673128320 0.5599061885 -0.6493634587 C 2.4929668122 -1.5247046900 -0.9437581407 C 1.2414276165 -1.2463903448 1.1014489029 C 1.9232822814 3.0593733171 1.3643824228 C 2.5354329569 -2.8938483948 -0.7290743086 C 1.2861264357 -2.6161383273 1.3071728463 C -1.2073271134 -0.6487205519 -1.2444177541 C -1.6502203985 1.1048296593 0.3591554615 C 1.9294235760 -3.4401001664 0.3932566390 C -3.1153285946 -0.7733151158 0.1833814480 C -2.3390315140 -1.3224073915 -0.8279882424 C -2.7854330139 0.4358864522 0.7776192518 C 0.9301025469 4.0622169896 0.8330683615 H 2.9683118656 -1.1029810869 -1.8205811294 H 0.7326081222 -0.6218388903 1.8235962319 H 1.9667396766 3.0951594769 2.4518796921 H 2.9257511555 3.2603600946 0.9815741954 H 3.0432594533 -3.5325175438 -1.4397232596 H 0.8164543896 -3.0396902979 2.1851202497 H -0.5905565990 -1.0600724598 -2.0323986877 H -1.3893854211 2.0535174056 0.8069355994 H 1.9610455057 -4.5092707444 0.5587899214 H -2.6007487990 -2.2618005325 -1.2929724808 H -3.3955144019 0.8642147827 1.5595691668 H 1.2359976031 5.0593067276 1.1527233214 H 0.8899948557 4.0661853327 -0.2565209666 H -0.0727303886 3.8850029153 1.2215390838 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction EPN CONF61 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum EPN CONF61 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point EPN CONF61 octanol 0 1