%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Disulfoton CONF923 octanol 0 1 S -0.3748805816 0.7616752378 1.9642556025 S -3.6934274793 -0.6606900403 -0.6153522096 S 2.8739339669 0.1821810026 1.7742664068 P 1.2306975264 0.2059786723 0.7741694576 O 0.7516685410 -1.1674179555 0.1164564322 O 1.1925700097 1.1692854109 -0.5087099853 C -1.7658304794 0.7418828167 0.7656011705 C -2.4851060786 -0.5937152866 0.7353948965 C 1.6558778689 -2.0795685483 -0.5393153318 C 1.5358438533 2.5614464252 -0.4184497408 C -2.5891824180 -0.9875082774 -2.0247334069 C 2.0717794171 -1.6087940533 -1.9115943539 C 1.5975380446 3.1201865196 -1.8173442010 C -2.0820626682 -2.4140922118 -2.0884516261 H -1.3873468584 1.0318207134 -0.2136188238 H -2.4396850240 1.5345527888 1.0916007057 H -3.0408391050 -0.7465139404 1.6614927572 H -1.7909416777 -1.4274232109 0.6429599294 H 2.5249584598 -2.2488902762 0.1002902243 H 1.1025946537 -3.0151107485 -0.6032548661 H 0.7806452709 3.0811880940 0.1771349605 H 2.4982153426 2.6700336011 0.0876881801 H -3.1786452419 -0.7511150650 -2.9122703685 H -1.7606013072 -0.2764390120 -2.0056384075 H 1.2068668643 -1.3825295331 -2.5365131236 H 2.7159352053 -0.7307334475 -1.8720510758 H 2.6350146869 -2.4063320254 -2.3980512440 H 0.6403363494 3.0252138867 -2.3311105973 H 1.8480750671 4.1801835066 -1.7699897850 H 2.3641940966 2.6219621987 -2.4118304059 H -2.9059540026 -3.1229381805 -2.1716024483 H -1.4372438538 -2.5461729469 -2.9597511545 H -1.4990669510 -2.6807814419 -1.2067075078 --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 Disulfoton CONF923 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 Disulfoton CONF923 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 Disulfoton CONF923 octanol 0 1