%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF10 gas 0 1 Cl -0.8275073315 -0.6858453776 2.3604666689 Cl 2.0270788303 -4.1573753212 -0.4950300989 O -1.9023914948 1.2610219490 0.3677935901 O -0.5996718067 1.8609238928 -1.3606481191 N 1.6149462132 2.2002694755 0.5055557822 N 2.4949681688 1.4149852610 1.1347167777 N 3.4867966953 2.5032028541 -0.5559906233 C -0.5844255747 1.2780803405 -0.0811170797 C -2.7636003676 1.3067068083 -0.7577567642 C -1.9335976819 2.1232243357 -1.7447289118 C -3.1491928917 -0.0708915301 -1.2793577131 C 0.2232079699 2.1836727683 0.8624379888 C 0.0383999172 -0.1117414754 -0.1700958288 C -3.7983600438 -0.9843877290 -0.2441572364 C -0.0160807792 -1.0336797149 0.8722803535 C 0.7523262345 -0.4790216079 -1.3061690822 C -5.1034451406 -0.4464741726 0.3264943468 C 0.5845619015 -2.2791431577 0.7766392954 C 1.3695287837 -1.7117020271 -1.4222714867 C 2.2231196931 2.8366716032 -0.5072455099 C 1.2751242746 -2.6101245185 -0.3749030793 C 3.6012939899 1.6304083700 0.4678069660 H -3.6584610355 1.8514715886 -0.4476601748 H -2.0798280907 1.8151782075 -2.7823222095 H -2.1502611240 3.1942087109 -1.6701796945 H -2.2717836322 -0.5680641806 -1.7033595841 H -3.8434544121 0.0825811881 -2.1133173299 H 0.1487238960 1.8380265750 1.8907581038 H -0.1828350294 3.1955895193 0.8124456614 H -3.0958553450 -1.1782544401 0.5677854059 H -3.9840666219 -1.9506911827 -0.7185025375 H 0.8347034551 0.2189111180 -2.1262875134 H -5.5768756615 -1.1824593404 0.9761544552 H -4.9514854010 0.4520923322 0.9256287370 H -5.8166700627 -0.2027805620 -0.4638357209 H 0.5196940528 -2.9768211848 1.5991220545 H 1.9202718983 -1.9650397697 -2.3168330989 H 1.7129040517 3.5211878755 -1.1661163131 H 4.5270017682 1.1437109633 0.7313465428 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF10 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RR CONF10 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF10 gas 0 1