%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyroxasulfone CONF25 water 0 1 S -1.2996273701 0.8385602255 -1.5609376904 F 0.8078811115 -2.9258223580 -2.7604825972 F 0.1783327024 -4.4560727261 -1.3832286464 F -1.2254583899 -2.9769440587 -2.0683940094 F 2.7717466945 1.3073921868 0.1444232578 F 3.2337702887 0.2274366755 1.9446802331 O -0.3337777073 3.6407903330 0.8384323684 O -2.2886643213 -0.1512887628 -1.1481750430 O -1.5044343103 1.5893913519 -2.7950878957 O 1.0893088042 0.5426228116 1.4052549334 N -0.2655303394 2.8707450176 -0.2600562147 N 0.9234050749 -1.8016081708 1.4355954284 N 0.6417710164 -2.8172967306 0.6379684812 C -1.5720366292 3.3501402313 1.5861939619 C -2.0439446738 2.0181438925 0.9834694936 C -1.1789848846 1.9901335618 -0.2220318791 C 0.3352042123 0.0724144551 -1.6432222819 C -2.5436501776 4.4761857494 1.2873238502 C -1.2116373913 3.2598721618 3.0508028483 C 0.5544525647 -0.8901620470 -0.5399851635 C 0.4137862336 -2.2889151687 -0.5443717175 C 0.8972524660 -0.6321511735 0.7703690080 C 0.0433582546 -3.1678473596 -1.6864221160 C 1.2456095217 -2.0357268190 2.8279863209 C 2.3493116492 1.0880783813 1.4033629337 H -3.1078279611 2.0240118619 0.7463689847 H -1.8457676645 1.1553899019 1.6249182543 H 0.3672908503 -0.4029869731 -2.6249745155 H 1.0566193330 0.8888043728 -1.6613350387 H -2.1441766703 5.4375252720 1.6117700656 H -2.7687689694 4.5359843121 0.2208642242 H -3.4818954242 4.3046447532 1.8152101203 H -2.1060951629 3.0391713007 3.6332243418 H -0.4870666437 2.4653014962 3.2320009162 H -0.8001536627 4.2011528003 3.4165674202 H 2.2895606375 -2.3185927293 2.9409228991 H 1.0452386684 -1.1417013369 3.4100987288 H 0.6139441484 -2.8381349209 3.1964293319 H 2.3181978679 2.0170428755 1.9668688945 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyroxasulfone CONF25 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF25/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 pyroxasulfone CONF25 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyroxasulfone CONF25 water 0 1