%chk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization isoprothiolane CONF6 water 0 1 S -1.9236751396 -1.6961009991 0.0013826338 S -2.6390318290 1.1358547786 -0.2128298698 O 1.5281535987 1.9560887067 0.2580838024 O 0.7535385169 -1.8238166059 0.3362295112 O -0.4054800843 2.5811831982 -0.6856398803 O 2.0870187979 -0.4919258291 -0.8686759344 C -0.0381806559 0.2985192514 -0.1819928412 C -1.3605188713 -0.0497867808 -0.1352254868 C -3.6651658104 -1.3343012879 -0.3534917711 C -3.9738821757 0.0027231840 0.2638384693 C 2.1255148363 3.2690971280 0.1244585928 C 1.6127646347 -2.9818045541 0.1799142947 C 0.3317953832 1.7207439352 -0.2517336525 C 1.0492765462 -0.6921994276 -0.2760151221 C 3.0116619440 3.4638987081 1.3340056943 C 2.8892427033 3.3257682316 -1.1828235829 C 1.2801749808 -3.9033688015 1.3318730556 C 1.3775993875 -3.6316326332 -1.1685649896 H -4.2614197439 -2.1300314209 0.0923630290 H -3.8280593590 -1.3325874451 -1.4308792613 H -4.9061887397 0.4157458332 -0.1207092653 H -4.0362011960 -0.0556661488 1.3501887599 H 1.3377691013 4.0238732062 0.1317277127 H 2.6513298421 -2.6551234348 0.2646130628 H 3.4743078569 4.4492292306 1.2859140822 H 2.4397045890 3.4116072246 2.2605933448 H 3.8099485385 2.7212318759 1.3736531215 H 3.6774216185 2.5717321442 -1.2105687638 H 3.3562524842 4.3046702255 -1.2922777499 H 2.2347970103 3.1744831524 -2.0417993513 H 1.9271216820 -4.7791404422 1.2906728014 H 1.4410497888 -3.4181171425 2.2947728028 H 0.2463180523 -4.2485346316 1.2836923559 H 1.6126221667 -2.9658492543 -1.9983303636 H 0.3431245994 -3.9619413195 -1.2705574575 H 2.0199862613 -4.5075185096 -1.2606995444 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction isoprothiolane CONF6 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF6/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 isoprothiolane CONF6 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point isoprothiolane CONF6 water 0 1