%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization isoflucypram CONF2 water 0 1 Cl 5.6621398149 -1.8525876855 0.2740608645 F -1.1730743930 0.1178085616 2.3299079840 F -5.5620710811 -0.1950534529 -1.3684300527 F -3.7395942894 -1.1056376266 -2.1666366013 O -1.3603269998 0.9648935707 -1.8418975474 N 0.0019131662 -0.4665248273 -0.7360178430 N -3.4379875881 0.0038009278 1.9596597216 N -4.3133621415 -0.0293438285 0.9511874490 C 0.1926535948 -1.5046076630 0.2358712763 C -0.8013088347 -2.6125409535 0.3654989214 C 0.5355785700 -2.8816630857 -0.2436893598 C 1.1441275423 -0.1832563393 -1.6001906610 C -1.1481128207 0.2228492559 -0.8854610067 C 2.3789801978 0.1643403762 -0.8040990438 C 2.5764919210 1.4225804620 -0.2202949409 C -2.2090734558 0.0714813333 0.1264579581 C 1.5881610693 2.5618391108 -0.3507191237 C 3.3395392567 -0.8324535074 -0.6451014217 C -3.5922095094 0.0233319312 -0.1432377935 C 3.7432025138 1.6279828217 0.5156099538 C -2.1874289986 0.0556057468 1.4988608360 C 4.4845285287 -0.5931271917 0.0906955968 C 0.9415709839 2.8882455618 0.9946178918 C 2.2406362466 3.8069790596 -0.9502442724 C 4.6981772490 0.6396054993 0.6823521251 C -4.2242085786 -0.0237811632 -1.4913552858 C -3.8930513000 -0.0150150260 3.3319657770 H 0.7009551072 -1.1939285130 1.1412918461 H -1.6562293114 -2.6109538719 -0.2981450429 H -1.0107193434 -2.9765131740 1.3627560953 H 1.2750063284 -3.4292448579 0.3250888980 H 0.5662752296 -3.0599243672 -1.3108641264 H 0.8756697063 0.6126987459 -2.2894644174 H 1.3494263003 -1.0621377698 -2.2139705590 H 0.7922720705 2.2662744659 -1.0336758781 H 3.1840218916 -1.8005783650 -1.1039414096 H 3.9244756276 2.5906477561 0.9775325230 H 0.1984995343 3.6788573395 0.8799185117 H 0.4383881411 2.0235870433 1.4267319399 H 1.6806345814 3.2330700145 1.7202924817 H 2.7119772769 3.5905751356 -1.9095108418 H 1.4904242522 4.5814900583 -1.1167554629 H 3.0013998093 4.2289404093 -0.2911597119 H 5.5914092689 0.8336350194 1.2601076978 H -4.0415995541 0.8634443700 -2.0938997104 H -4.5623965963 0.8225081131 3.5085979726 H -4.4123820828 -0.9473128487 3.5382750041 H -3.0435719526 0.0685452630 4.0014357290 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction isoflucypram CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CONF2/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 isoflucypram CONF2 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point isoflucypram CONF2 water 0 1