%chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bromuconazole_cis CONF13 water 0 1 Br -4.1155705693 0.1762318827 -0.1039580350 Cl 0.9696170568 1.8428226192 2.0701512534 Cl 5.2986224688 1.2752216980 -0.9812744443 O -1.0880145315 -0.5159278529 -1.2302249750 N 0.0895522553 -2.1237295682 0.8178302065 N -0.3956333017 -3.1498015896 0.1143305377 N 1.7623273144 -3.4999312190 0.6239003946 C -0.5673301180 0.0945144583 -0.0665621717 C -1.4724634068 1.3309851241 0.1888209945 C -2.5891214524 1.1911378906 -0.8321526707 C -0.6800005521 -0.9320335394 1.0724337160 C -1.8972026915 0.4106618708 -1.9223987280 C 0.8976752102 0.4583539691 -0.2906720026 C 1.6587429220 1.2023285674 0.6111022577 C 1.5642542746 -0.0290729499 -1.4125173054 C 3.0061480758 1.4609509151 0.4107306238 C 2.9071582046 0.2149265415 -1.6433946780 C 1.3751815501 -2.3438249675 1.1017894449 C 3.6202628396 0.9613281706 -0.7233596319 C 0.6382299261 -3.9447259687 0.0302941314 H -0.9400684166 2.2562818950 -0.0363757937 H -1.8217437702 1.4056429171 1.2166325868 H -2.9874373580 2.1463903978 -1.1674101903 H -1.7200002396 -1.2203885585 1.2127398841 H -0.3343182824 -0.5019422847 2.0099771564 H -2.5534256065 -0.1284844224 -2.6036026999 H -1.2951874037 1.1119474080 -2.5163674884 H 1.0212542785 -0.6240136997 -2.1318610452 H 3.5634643411 2.0414788564 1.1326037487 H 3.3853801280 -0.1820654760 -2.5277027759 H 1.9796331513 -1.6561395125 1.6727574907 H 0.5777936536 -4.8945307703 -0.4773367873 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bromuconazole_cis CONF13 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF13/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 bromuconazole_cis CONF13 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bromuconazole_cis CONF13 water 0 1