%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_E CONF7 water 0 1 Cl 0.1419632080 0.4175245204 1.9162622896 Cl -4.5244121952 -1.7930582005 0.5199583941 O 3.4020529395 -1.1114276018 -0.3129788233 N 2.1133777759 -1.4140656268 0.0073752833 N 2.0993483772 3.4289015552 0.1414832656 C 1.5201259947 0.2394287289 -1.7571967931 C 1.2551326279 -0.7803383158 -0.6848935431 C -0.1659842893 -1.0375359058 -0.3510090025 C 1.2692695032 1.6082766559 -1.1837381277 C -0.7663068488 -0.5360314403 0.8002161183 C -0.9582401916 -1.7623670508 -1.2360419148 C 0.0377883627 2.2377978542 -1.2893213702 C 2.2589847032 2.2535006970 -0.4508567974 C -2.1063217550 -0.7624555016 1.0782650327 C -2.2957424576 -2.0091769598 -0.9818183428 C -2.8548676300 -1.5034234833 0.1804727472 C -0.1459843590 3.4633373937 -0.6687199867 C 0.9107850487 4.0140616962 0.0347568208 C 4.2935534619 -1.8342569198 0.5163110169 H 2.5353105080 0.1623234397 -2.1421600533 H 0.8400961990 0.0582011307 -2.5920906836 H -0.5164936883 -2.1510352584 -2.1444280957 H -0.7679969403 1.7799828944 -1.8493837848 H 3.2332467661 1.7894541755 -0.3429452961 H -2.5552095711 -0.3638102986 1.9770207315 H -2.8865876707 -2.5844708997 -1.6801054468 H -1.0902690424 3.9853631016 -0.7287413227 H 0.7965467587 4.9724853907 0.5272247184 H 4.1757559204 -2.9133969883 0.3973878326 H 4.1689629113 -1.5738406323 1.5693895273 H 5.2957802172 -1.5521108313 0.2003171080 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF7/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 CONF7 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF7/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 CONF7 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF7/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 CONF7 water 0 1