%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF32/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyroxasulfone CONF32 water 0 1 S -2.2787951774 0.0166409261 -0.1993431134 F -0.9999824137 -2.6243545534 -2.4272770874 F 0.9894067383 -3.1147693269 -3.0888651995 F 0.1945139910 -4.0112303521 -1.3034248355 F 2.8811766690 -0.1447966002 2.4908847995 F 0.8561554245 -0.6343896781 3.0160542907 O -1.1131688861 2.9056074533 2.0035272461 O -3.6003243383 -0.2367372811 0.3623821025 O -2.1163733509 0.1078139264 -1.6458401944 O 1.2205481301 0.7021553870 1.2609667349 N -1.6411956071 1.7083014058 1.7063876131 N 2.2638878602 -0.3994348076 -0.5345319693 N 2.0223651570 -1.3328183980 -1.4388746480 C -0.9456662588 3.7093485449 0.7772310880 C -1.1030155992 2.6730407770 -0.3468959682 C -1.6616283079 1.5483618180 0.4464568411 C -1.1477162963 -1.2294664350 0.4633692294 C 0.4215391373 4.3529076884 0.8299218516 C -2.0657843930 4.7308372160 0.7611666406 C 0.2147356107 -1.0983604735 -0.1029196428 C 0.8005644331 -1.7567998382 -1.1986087819 C 1.2176520809 -0.2389006785 0.2953737779 C 0.2456185248 -2.8733354844 -2.0118279331 C 3.5447916143 0.2747449256 -0.5071501015 C 1.6299891097 0.3504153342 2.5217334054 H -0.1554908902 2.3917714957 -0.8148660033 H -1.7762253656 3.0159732740 -1.1327988507 H -1.1760753282 -1.1193347390 1.5470890683 H -1.6131719672 -2.1884845355 0.2261790935 H 0.5202344242 4.9999869339 1.7022181465 H 1.2153326493 3.6061515296 0.8552999674 H 0.5678382362 4.9685288537 -0.0576594861 H -3.0455709753 4.2500411257 0.7559734941 H -2.0082414796 5.3921926904 1.6264307493 H -1.9913931033 5.3450680425 -0.1364508480 H 4.2885824066 -0.3309398507 0.0051653789 H 3.8649034173 0.4474829518 -1.5298232782 H 3.4484809210 1.2332670758 -0.0072038794 H 1.5782832243 1.2326476132 3.1540363284 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF32/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 CONF32 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF32/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 CONF32 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF32/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyroxasulfone CONF32 water 0 1