%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF25 octanol 0 1 Cl 5.0365988491 2.8555075507 1.3288968381 O -2.3344013149 -0.7982397816 -1.7895241208 N -1.1110729874 -2.7458280261 -0.1708572045 N -0.0113740738 -2.7939798525 0.5856767806 N 0.2716721980 -4.0025964131 -1.2754239098 C -2.2992679851 -0.5705111376 -0.3954758193 C -3.5495730032 0.2363763444 0.0697867120 C -1.0939123354 0.3253696270 0.0200560912 C -3.1233879266 1.6675228501 -0.2800078228 C -1.6641451400 1.7570501317 0.1657657566 C -2.2633217065 -1.9664158882 0.2233560263 C 0.0956540575 0.2644957075 -0.9469843871 C -3.7631079642 0.1290943017 1.5840730044 C -4.8361584398 -0.1760050067 -0.6354873563 C 1.3206155230 0.9264980384 -0.3790407137 C -0.9275443826 -3.4679939667 -1.2773362726 C 2.0396477886 0.3155593783 0.6477693747 C 1.7744653953 2.1520453757 -0.8557891846 C 3.1776469808 0.8999250334 1.1790307806 C 2.9114562439 2.7561570151 -0.3355280393 C 0.7899765609 -3.5577517151 -0.1147955171 C 3.6063638263 2.1206238554 0.6788425178 H -0.7413262600 -0.0189517172 0.9962044642 H -3.7626258891 2.4154576535 0.1935305854 H -3.2078458226 1.8383943085 -1.3594189504 H -1.1054346320 2.4843600195 -0.4260481569 H -1.5986855356 2.0945757940 1.2010729139 H -3.1559738687 -2.5250825782 -0.0640438223 H -2.2451428097 -1.9125124218 1.3083974144 H -0.1626149649 0.7490871923 -1.8917483461 H 0.3413408387 -0.7700373255 -1.1910274724 H -4.1602528694 -0.8450772867 1.8754546730 H -2.8557109576 0.2990850415 2.1667846528 H -4.4932956835 0.8742411574 1.9062735385 H -5.0849428979 -1.2253978364 -0.4602424079 H -5.6745570819 0.4146679084 -0.2600848091 H -4.7927751911 -0.0229477161 -1.7138238635 H -2.3613415180 0.0415472578 -2.2597979120 H -1.6821960430 -3.5835373884 -2.0387330784 H 1.7096310855 -0.6405413205 1.0376368174 H 1.2406487788 2.6485522490 -1.6574161116 H 3.7263968084 0.4050116210 1.9692445146 H 3.2486557018 3.7076975575 -0.7243505728 H 1.7825024573 -3.8067514493 0.2279361404 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction metconazole_cis CONF25 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum metconazole_cis CONF25 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF25/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point metconazole_cis CONF25 octanol 0 1