%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_E CONF8 water 0 1 Cl 0.3147008964 -0.4691895482 -2.1486575956 Cl -4.4494644857 -1.3190045963 0.1260525926 O 3.5713235024 -1.3602474468 0.4110777701 N 2.2439182148 -1.6063324591 0.2200152927 N -0.5583670979 3.3127426022 0.5902606641 C 1.8806655284 0.5620781278 1.4018473120 C 1.4818736337 -0.7045075279 0.6913916286 C 0.0248028495 -0.9113692516 0.5111258160 C 1.2527344020 1.7418669768 0.7123710841 C -0.6042706321 -0.8036433429 -0.7256170149 C -0.7726250228 -1.1407800508 1.6285005545 C 1.7849068452 2.2575710607 -0.4625108303 C 0.0795617080 2.3145664682 1.1881624035 C -1.9786964493 -0.9300037499 -0.8561009911 C -2.1460817115 -1.2755711908 1.5279243295 C -2.7346977922 -1.1664790615 0.2788636906 C 1.1341332625 3.3035898114 -1.0944664350 C -0.0351591375 3.7902529209 -0.5336776867 C 4.3479810037 -2.3681646796 -0.2097082249 H 1.5276928468 0.5061793648 2.4356058566 H 2.9624704452 0.6720139446 1.4412234900 H -0.3095010550 -1.2181067695 2.6036950297 H 2.6965502054 1.8463374912 -0.8785195287 H -0.3651193310 1.9437161203 2.1059702285 H -2.4483170058 -0.8378319082 -1.8251856125 H -2.7424117462 -1.4579532448 2.4104368709 H 1.5187090250 3.7322514750 -2.0093252934 H -0.5713454168 4.6020783719 -1.0106760112 H 4.1769912761 -2.4062491962 -1.2873329128 H 4.1554834388 -3.3536532669 0.2185993275 H 5.3870436650 -2.1024897603 -0.0277351699 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrifenox_E CONF8 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF8/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 pyrifenox_E CONF8 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_E CONF8 water 0 1