%chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization penconazole CONF13 octanol 0 1 Cl 0.1747193221 0.5920775735 3.0348197455 Cl 4.1559065466 1.3969834341 -0.4375345114 N -1.2944350114 -2.2077922419 -0.2880743862 N -0.0249367490 -2.6146995314 -0.3355202355 N -1.1169619610 -3.2565647500 -2.1802090328 C -1.6540891249 0.1019970476 0.5931489545 C -2.6268204465 0.6159094364 -0.4683989552 C -1.7871445933 -1.4143737505 0.8140201952 C -0.2105176990 0.4691070285 0.3426652273 C -2.6767392796 2.1357594015 -0.5702099284 C 0.6934565829 0.6870695246 1.3806346112 C 0.3028367395 0.5421821483 -0.9502973765 C -3.7072781121 2.6103016785 -1.5833264140 C 2.0315086409 0.9765028412 1.1596560380 C 1.6327552460 0.8229389234 -1.2087255602 C -1.9340423348 -2.5970975924 -1.3950047609 C 2.4892565487 1.0409466181 -0.1437945878 C 0.0367424876 -3.2381909095 -1.4840741363 H -1.9658655172 0.5477165378 1.5416430085 H -2.4078855700 0.1913941133 -1.4526403712 H -3.6238226096 0.2487496298 -0.2052026066 H -2.8346852912 -1.6672684457 0.9761147538 H -1.2395959298 -1.7229921761 1.7026315204 H -2.9088539374 2.5544693526 0.4136368317 H -1.6943526877 2.5297022938 -0.8425441100 H -0.3507651462 0.3733098415 -1.7963821230 H -3.7298760258 3.6988814619 -1.6484701178 H -4.7121690476 2.2767257884 -1.3167421798 H -3.4883330343 2.2271130349 -2.5821469902 H 2.7010783716 1.1461304414 1.9913282475 H 1.9911916573 0.8681127643 -2.2277836844 H -2.9773170630 -2.3907015067 -1.5778267004 H 0.9465778458 -3.7016047939 -1.8326111737 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF13/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 penconazole CONF13 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF13/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 penconazole CONF13 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point penconazole CONF13 octanol 0 1