%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Isoxathion CONF130 octanol 0 1 S -2.1410910790 0.4844931855 2.2261864149 P -2.4042800779 -0.4115068163 0.5575897943 O -1.1621725051 -1.3613672706 0.0619473149 O -2.6662977869 0.4811997144 -0.7305330706 O -3.5536135926 -1.4953226945 0.5874825241 O 1.5987149994 -0.1661156131 -1.5048026861 N 0.3342957940 -0.6596997017 -1.5168510616 C 2.0452012049 -0.0477109402 -0.2475711948 C 3.3995914962 0.4459857719 -0.0495599597 C 0.0320785729 -0.8339481827 -0.2660391179 C 1.0732630345 -0.4616425116 0.6078941235 C -2.6625815737 1.9258701438 -0.7476929373 C -3.9526353657 -2.2823551846 -0.5631542029 C 3.9049498180 0.5614759485 1.2468015052 C 4.2091297931 0.7956817811 -1.1319345524 C 5.1970758974 1.0121436660 1.4553264551 C 5.5012775773 1.2474803327 -0.9153692185 C -1.2845208660 2.4762866847 -1.0100487502 C -5.1228870064 -3.1359620925 -0.1541905850 C 6.0003894199 1.3547822126 0.3752452431 H 1.0882923656 -0.5126631190 1.6828505058 H -3.3526682808 2.1983912341 -1.5446115417 H -3.0665060805 2.3054496405 0.1918644947 H -4.2253114592 -1.6156550799 -1.3826382267 H -3.1140515718 -2.9010242110 -0.8860226436 H 3.2905873728 0.2966463794 2.0980257716 H 3.8422143273 0.7179833333 -2.1468798637 H -0.8735699335 2.1074489149 -1.9494416777 H -1.3480337628 3.5633640590 -1.0773474052 H -0.5912836545 2.2352091208 -0.2031768029 H -4.8628524603 -3.8095028476 0.6626721736 H -5.9774797221 -2.5302649408 0.1477845140 H -5.4288188594 -3.7454275640 -1.0049610857 H 5.5784826096 1.0947849530 2.4646889685 H 6.1211212073 1.5146136226 -1.7612078302 H 7.0117432288 1.7035006347 0.5394998519 --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 Isoxathion CONF130 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 Isoxathion CONF130 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 Isoxathion CONF130 octanol 0 1