%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization azoxystrobin_E CONF3 octanol 0 1 O -1.7696569499 -1.9120947422 0.2979389994 O 2.8479524108 -1.4536599436 0.0776595064 O -2.3694858926 2.3729447272 0.7495589755 O -1.6590862469 -0.9076498003 -2.4714696890 O -0.7573249186 2.6966057075 -0.7580006267 N -0.7135021186 -0.3601819855 1.6229307610 N 1.6318028315 -0.1165535117 1.4924700170 N 2.1624713856 1.2086586193 -2.0668702628 C -3.1938378708 -0.0314964776 -0.2305626525 C -2.9880306452 -1.2749226471 0.3677501250 C -2.0913252201 0.7242043751 -0.8612653226 C -4.4894382306 0.4831638050 -0.2059546848 C -4.0198311577 -1.9751048871 0.9709388945 C -5.5338189247 -0.2073615322 0.3871515148 C -5.2977088975 -1.4401374713 0.9787933530 C -0.6477321703 -1.3174247647 0.7128355771 C -1.6606583859 2.0190319142 -0.3149763989 C -1.3955381349 0.2598865803 -1.9160893129 C 0.5414539664 -1.7647697176 0.1623677147 C 1.6638842550 -1.0899199848 0.6030922906 C 3.9441993027 -0.6535959025 0.2647510400 C 4.0710122337 0.5190794341 -0.4803636218 C 4.9484667811 -1.0534986013 1.1214358036 C 5.2224132547 1.2950712135 -0.3616619534 C 6.0945579472 -0.2773804028 1.2295700383 C 6.2320009059 0.8927206364 0.4948930022 C 0.4352770364 0.1921243992 1.9651279961 C -2.0517043525 3.6159573674 1.3682014805 C -0.8254311997 -1.2867366252 -3.5639165623 C 3.0175669010 0.9022905949 -1.3586910279 H -4.6799880035 1.4410681902 -0.6733650881 H -3.8196101926 -2.9384317278 1.4229000580 H -6.5301152531 0.2146084029 0.3818523182 H -6.1050832376 -1.9878483433 1.4468170286 H -0.5814122578 0.8418220080 -2.3413347369 H 0.5820914761 -2.5497916922 -0.5800765244 H 4.8382957526 -1.9669448426 1.6908878074 H 5.3171220258 2.2033980054 -0.9410334297 H 6.8854262635 -0.5915875327 1.8975915739 H 7.1281970454 1.4908226306 0.5860778498 H 0.3962047854 0.9780920909 2.7096632459 H -2.7405974577 3.7174762393 2.2029302305 H -1.0289332368 3.6304329841 1.7467840750 H -2.1939934923 4.4544358366 0.6854153769 H 0.2316751817 -1.1971890765 -3.3069048498 H -1.0358051148 -0.6769634950 -4.4443865669 H -1.0511935601 -2.3261469596 -3.7880230950 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octanol/CONF3/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 azoxystrobin_E CONF3 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octanol/CONF3/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 azoxystrobin_E CONF3 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point azoxystrobin_E CONF3 octanol 0 1