%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization EPN CONF19 octanol 0 1 S 0.9456452127 1.8251830934 -1.7901814393 P 1.5215579673 0.9879765601 -0.1569604036 O 0.3459664646 0.8902647375 0.9984615797 O 2.6568412967 1.7165623335 0.6862892915 O -5.5025854015 -0.5490593250 -0.5586981092 O -4.8190728884 -2.4576633912 0.1038875340 N -4.6496500701 -1.2801670249 -0.1118954732 C 2.1318623069 -0.6952656595 -0.2731387971 C -0.8776348504 0.3580826261 0.7120151158 C 2.8985487569 -1.2421133541 0.7578064257 C 1.7728342385 -1.4783930432 -1.3663288264 C 2.8048269025 3.1496583891 0.7466971120 C 3.3112494329 -2.5619635108 0.6788946800 C 2.1807745853 -2.8027013109 -1.4320920814 C -1.1092628332 -0.9878595040 0.9663197430 C -1.8786805139 1.1714172731 0.1957175892 C 2.9513316269 -3.3433753440 -0.4126094425 C -3.3457872371 -0.7125391035 0.1784652859 C -2.3529020066 -1.5294746817 0.7006650204 C -3.1237445750 0.6347452881 -0.0703632134 C 1.7221285654 3.8205748108 1.5552170382 H 3.1811553391 -0.6511294192 1.6194496601 H 1.1772210803 -1.0571382775 -2.1667461560 H 3.7812344535 3.3024500325 1.2034051966 H 2.8427656445 3.5488390332 -0.2688964734 H 3.9151640474 -2.9819023177 1.4730535667 H 1.8957303364 -3.4100947928 -2.2811847028 H -0.3245427042 -1.6083746727 1.3786862246 H -1.6900672747 2.2196223599 0.0104479270 H 3.2743797532 -4.3749199718 -0.4670334426 H -2.5318760696 -2.5760165214 0.9005688389 H -3.9008072638 1.2684244309 -0.4724554856 H 1.9759279751 4.8755200125 1.6675834449 H 0.7490043444 3.7701565540 1.0666827952 H 1.6377416005 3.3907790741 2.5535139913 --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 CONF19 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 CONF19 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 CONF19 octanol 0 1