%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dithiopyr CONF42 water 0 1 S 2.9955167963 0.9111350749 -1.7744370341 S -3.5033924317 0.4711119063 1.3091642182 F 2.8079430123 -2.4972938161 -1.0238682595 F 3.3507735650 -1.4635641325 0.7834069997 F 2.1492287187 -3.2391211899 0.8826128894 F -1.9918453602 -3.5274772581 -0.6176867853 F -3.2736117961 -1.8099739750 -1.0140072592 O 2.9110041192 1.3998314984 0.8072399596 O -3.0110095474 1.2450264871 -1.1560197725 N -0.0010422124 -2.0234730478 0.0438027046 C -0.7088251124 2.9679849171 1.0220802405 C -0.1616151830 2.2592766909 -0.2312800073 C -0.1079046741 0.7586803903 -0.1384797670 C 1.1120586801 0.0777914076 -0.0559441664 C -1.2702604721 -0.0209154802 -0.1266086932 C -0.6314519264 4.4734265878 0.8062693422 C 0.0198825170 2.5614328761 2.2943920058 C 1.1018300687 -1.3057399715 0.0640379034 C -1.1597941174 -1.4075859424 -0.0724534017 C 2.3948473318 0.8574821327 -0.1360205616 C -2.6167442658 0.6400481083 -0.1917160950 C 2.3644635390 -2.1322010378 0.1824724152 C -2.3651991083 -2.3221485544 -0.1390792753 C 4.4596593134 1.9457559718 -1.5845736132 C -5.0284320620 1.3469200115 0.9154113719 H 0.8319418717 2.6589550863 -0.4368643753 H -0.7707391765 2.5390195718 -1.0921285932 H -1.7633395935 2.7089124225 1.1437275216 H 0.4042794446 4.8014836233 0.6934194080 H -1.0581128023 5.0088330484 1.6554418071 H -1.1780961193 4.7797880135 -0.0869844063 H -0.4127037684 3.0722966016 3.1556282296 H -0.0473082847 1.4893856662 2.4879956390 H 1.0763703732 2.8304407165 2.2511800983 H -2.8503902638 -2.4671615876 0.8270286277 H 5.2478039421 1.4165177352 -1.0548949933 H 4.2149669329 2.8723948227 -1.0700575202 H 4.8037902144 2.1840417511 -2.5890738057 H -4.8250309294 2.3881741422 0.6764630095 H -5.5566249880 0.8653774069 0.0960991589 H -5.6477240013 1.3053618839 1.8091295977 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dithiopyr CONF42 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum dithiopyr CONF42 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dithiopyr CONF42 water 0 1