%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization EPN CONF54 octanol 0 1 S 0.9902429140 1.9203718109 -1.5813573050 P 1.4504035399 0.9852668385 0.0350320049 O 0.1855580425 0.7752263304 1.0700289989 O 2.4695057856 1.6826386417 1.0402741900 O -5.5851368328 -0.5644945147 -0.8113030363 O -4.8702010717 -2.5324818880 -0.4037628966 N -4.7221810939 -1.3334881840 -0.4575110453 C 2.1585364665 -0.6506063492 -0.1460577197 C -1.0068267837 0.2543920682 0.6618849849 C 2.2639392512 -1.2274959420 -1.4061306480 C 2.5730677983 -1.3555100056 0.9858453412 C 2.3886031127 3.0947630840 1.3436170638 C 2.7837407429 -2.5073758889 -1.5383999136 C 3.0955579615 -2.6300937666 0.8454232915 C -2.0181590559 1.1103313120 0.2462908696 C -1.2037531972 -1.1199586753 0.7046320370 C 3.1993906100 -3.2068875840 -0.4151832728 C -3.4346900862 -0.7845893491 -0.0737428594 C -3.2445340987 0.5894046223 -0.1198722669 C -2.4274844038 -1.6458929094 0.3364735893 C 3.5124298723 3.8367868960 0.6674295025 H 1.9394115528 -0.6812871201 -2.2827618284 H 2.4891635354 -0.9215558800 1.9742725321 H 1.4196406143 3.5009167089 1.0446984543 H 2.4573273018 3.1721197474 2.4283565379 H 2.8624516734 -2.9557773661 -2.5198224217 H 3.4213666438 -3.1758199412 1.7213426545 H -1.8532193744 2.1787038603 0.2237110995 H -0.4105666121 -1.7767216541 1.0362912865 H 3.6052476583 -4.2049361683 -0.5192983575 H -4.0335858957 1.2564631852 -0.4357583059 H -2.5807734213 -2.7143600673 0.3757381827 H 4.4862117175 3.4472193279 0.9651020315 H 3.4309282538 3.7816699321 -0.4181003236 H 3.4721866789 4.8885463633 0.9540306990 --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 CONF54 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 CONF54 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 CONF54 octanol 0 1