%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Profenofos CONF785 octanol 0 1 Br 4.4676281144 -0.8638633018 -0.5734706674 Cl 0.1480467346 0.1884583438 2.6749167291 S -3.0090936557 -0.6201909513 0.8303977930 P -2.3034399519 0.9022998636 -0.3778405573 O -0.9751970788 1.5315039203 0.3234237263 O -3.2341431545 2.1345174378 -0.0255915955 O -2.1246880474 0.5138514946 -1.7930971009 C -2.5787609565 -2.1159138095 -0.1324725756 C -1.1138688125 -2.5045426644 -0.0639962292 C -0.8658641277 -3.8208155768 -0.7857022159 C 0.2583194677 0.9891320481 0.1019021641 C -4.5863583832 2.2192627047 -0.5288229435 C 0.9077088018 0.3256947517 1.1372115549 C 0.8867571240 1.1209896775 -1.1262676126 C -4.9488550622 3.6755914735 -0.6501878213 C 2.1673289472 -0.2204774504 0.9459836759 C 2.1437114579 0.5781365229 -1.3330372700 C 2.7686373516 -0.0980743414 -0.2966048396 H -2.9205929890 -1.9836270184 -1.1583395444 H -3.2039162200 -2.8902839684 0.3172892961 H -0.4996236283 -1.7228141268 -0.5160975835 H -0.8043843057 -2.5847070683 0.9801645326 H -1.4405166449 -4.6361323857 -0.3424234826 H -1.1401504140 -3.7554726247 -1.8399977111 H 0.1881319439 -4.0963549622 -0.7365086979 H -4.6606463778 1.7222203148 -1.4986012507 H -5.2476485800 1.7025671108 0.1685203889 H 0.3996371692 1.6623702526 -1.9258559313 H -4.2923966916 4.1913703910 -1.3514973406 H -5.9699434003 3.7603098943 -1.0226587844 H -4.9003068782 4.1831664850 0.3135428156 H 2.6553318012 -0.7366316295 1.7616048559 H 2.6158934078 0.6891191162 -2.2995938462 --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 Profenofos CONF785 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 Profenofos CONF785 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 Profenofos CONF785 octanol 0 1