%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF83/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF83 water 0 1 Cl 1.9352876008 -1.0189152893 2.5810221715 Cl -7.1086449727 -1.6844163277 -2.5937120743 O 3.3306553020 -0.2223253828 0.1299672677 O 2.4486761316 1.2370380869 -1.2904351044 O -2.8993884063 -0.7934322556 1.3834966853 N 4.1477778533 2.4260368358 0.6578926281 N 4.3874070976 3.4023551879 -0.2208930932 N 6.3142354173 2.5291658660 0.5301987069 C 2.3982837920 0.8097512591 0.0384035297 C 3.3955855669 -0.8872659158 -1.1304116516 C 2.8169724023 1.9636870983 0.9472150144 C 2.6632286815 0.0767700664 -2.0758213666 C 0.9875984992 0.3552115529 0.4125146611 C 2.7778370562 -2.2665137802 -1.0778735847 C 0.6974892978 -0.4534881057 1.5094965732 C -0.0938630438 0.7960229097 -0.3454853127 C -0.5975061406 -0.8458814949 1.8088283282 C -1.3983952218 0.4326054848 -0.0636824531 C -1.6434368213 -0.4049062167 1.0144545224 C 5.3007721800 1.9107870491 1.0835880089 C 5.6929345212 3.4288865103 -0.2550604465 C -3.8528083799 -0.9915811313 0.4146493928 C -3.5894101345 -1.7462093281 -0.7206633394 C -5.1126147791 -0.4588830218 0.6338961503 C -4.5945336316 -1.9568425794 -1.6500516476 C -6.1230553076 -0.6800627124 -0.2897753023 C -5.8540866845 -1.4208400594 -1.4288505225 H 4.4519152310 -0.9677456076 -1.3960216205 H 2.7751238637 1.6524034774 1.9900034730 H 2.1262975899 2.7966268688 0.8301439431 H 3.2563589037 0.3513650493 -2.9467933263 H 1.7137980482 -0.3455877258 -2.4235581115 H 3.2882971459 -2.9022094267 -0.3548454139 H 2.8627727879 -2.7440048113 -2.0552630347 H 1.7194743156 -2.2269814881 -0.8161281977 H 0.0809960980 1.4492679052 -1.1887964204 H -0.7957770101 -1.4877575558 2.6567346645 H -2.2021068906 0.8089339780 -0.6818701862 H 5.3564250837 1.1100713258 1.8031535262 H 6.2251127866 4.1326822146 -0.8754720760 H -2.6111452530 -2.1766927404 -0.8909674080 H -5.3110188875 0.1246263053 1.5230571535 H -4.3906007247 -2.5422469225 -2.5357520513 H -7.1066639164 -0.2654829841 -0.1189288955 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF83/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF83 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF83/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 difenoconazole_RR CONF83 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF83/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF83 water 0 1