%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Ethion CONF209 octanol 0 1 S -0.6627725121 -1.4201963662 0.7162311069 S 0.3427095973 1.4431499872 1.1106666095 S -3.6591313424 -0.0215846177 1.5098031484 S 3.1817371127 -0.4326811485 1.2523173627 P -2.5631899913 -0.7552295200 0.1124415644 P 2.1403114749 0.8299969821 0.2356727153 O -2.3838127567 0.2712238232 -1.0868677277 O -3.0539501439 -2.0773679330 -0.6401056515 O 1.6874717353 0.3646701498 -1.2195121181 O 2.7921260021 2.2542383070 -0.0824472956 C -0.1879560182 -0.1122967954 1.8713872894 C -1.6593938922 -0.0177965001 -2.3006668170 C -3.5327632608 -3.2291066995 0.0883379017 C 2.4648530460 -0.5488396000 -2.0216661699 C 3.5062245189 3.0072453987 0.9219180317 C -1.2596903142 1.2903916613 -2.9317205110 C -5.0390289481 -3.2754234013 0.0851368755 C 3.7218541850 0.0811216617 -2.5665978579 C 4.9933898964 2.9230867915 0.6901582866 H -1.0236074243 0.1296805546 2.5299263810 H 0.6189529230 -0.5159911429 2.4832098415 H -0.7807031522 -0.6270449246 -2.0790898227 H -2.3083262940 -0.5903114822 -2.9650910094 H -3.1088254840 -4.0944688247 -0.4197421007 H -3.1444710545 -3.2255230128 1.1098972641 H 2.6905570226 -1.4408739823 -1.4342383689 H 1.7943445847 -0.8399766966 -2.8288464588 H 3.1499294501 4.0329469993 0.8314176015 H 3.2481734780 2.6564903718 1.9240149381 H -0.7144554325 1.0889356512 -3.8543492650 H -2.1303760577 1.8955234672 -3.1856617302 H -0.6106743828 1.8724583039 -2.2780744069 H -5.3688055093 -4.1911688367 0.5772498036 H -5.4671131707 -2.4309565924 0.6246513048 H -5.4363930807 -3.2802008839 -0.9301888199 H 4.2023434592 -0.6238927031 -3.2463519600 H 3.5055472718 0.9904863036 -3.1276910255 H 4.4399593216 0.3172895302 -1.7805103703 H 5.3637394416 1.9069054044 0.8250193745 H 5.2616567960 3.2649430026 -0.3099882229 H 5.5044884825 3.5642217009 1.4094857986 --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 Ethion CONF209 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 Ethion CONF209 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 Ethion CONF209 octanol 0 1