%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization carbetamide CONF81 octanol 0 1 O -0.9249503870 -1.3238728148 0.1946468591 O -3.7434933571 0.3622055892 -1.1470015284 O -0.0220457213 0.0394195010 -1.3516524224 N -2.6553839901 0.7092745339 0.8048743511 N 1.2041681110 -0.8204836483 0.3848019710 C -2.1770070010 -1.2978506818 -0.4896305483 C -2.9122422726 0.0267396712 -0.3142694027 C -3.0102801594 -2.4363542194 0.0679168395 C -3.3065186710 1.9601273563 1.1405322905 C 2.4914446239 -0.3228354905 0.1573051425 C -2.5699400434 3.1762988159 0.6064485369 C 0.0868996702 -0.6335353552 -0.3533085034 C 3.4123747307 -0.4841655303 1.1951434757 C 2.9054704132 0.2795831578 -1.0304623138 C 4.7210108364 -0.0586426194 1.0498635051 C 4.2211503478 0.7052489542 -1.1589827230 C 5.1368675014 0.5413318003 -0.1311917128 H -3.1821320842 -2.3251657423 1.1389786304 H -2.5187900191 -3.3926565946 -0.1108482778 H -3.9776367726 -2.4618559678 -0.4320191355 H -4.3282625268 1.9370042014 0.7632441948 H -3.3746899433 2.0096628091 2.2274445660 H -1.9468815451 0.3723106012 1.4375977344 H -3.0918311807 4.0890123730 0.8971803156 H -1.5552344415 3.2308295943 1.0027607809 H -2.5095231868 3.1572351740 -0.4820907384 H 1.0985919466 -1.3849781624 1.2165559865 H 3.0984510387 -0.9503204689 2.1222850228 H 2.2273834458 0.4151985011 -1.8576585925 H 5.4167631547 -0.1976752939 1.8673529074 H 4.5289804492 1.1679894987 -2.0880550187 H 6.1599063847 0.8735327111 -0.2482700620 H -2.0236641811 -1.4471258476 -1.5605494074 --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 carbetamide CONF81 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 carbetamide CONF81 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 carbetamide CONF81 octanol 0 1