%chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization mefentrifluconazole CONF36 octanol 0 1 Cl -6.1094170835 -2.0716957073 1.6670398059 F 2.0446560440 -1.2587036645 1.8147169084 F 1.1892020392 -2.8009594546 0.6191294625 F 3.1524502959 -2.1225045947 0.1639905749 O 3.8761100703 0.3872784151 0.6762634255 O -1.9221427045 -0.3283998857 -2.0356440138 N 2.5530118168 3.0158502448 0.2830225480 N 2.3670179617 2.5897770172 1.5348661736 N 0.8701483103 4.1649360998 1.0253034365 C 3.4592305784 0.8685375532 -0.5748391506 C 2.0340989000 0.4226567898 -0.9316555713 C 3.5661726631 2.4110143288 -0.5520353611 C 4.4432945696 0.3540096857 -1.6202644574 C 1.3475136570 -0.6783132091 -0.3893923639 C 1.3594016405 1.1648889612 -1.9005794724 C 0.0218177299 -0.9207647800 -0.7456187503 C 0.0486851559 0.9272813931 -2.2638039994 C -0.6334028519 -0.1062084741 -1.6522417115 C 1.9507121974 -1.6958388309 0.5541801064 C 1.6507182146 3.9505356126 -0.0093888998 C 1.3484415578 3.3055204463 1.9411556013 C -2.8542704420 -0.7357434259 -1.1243395857 C -3.7979980095 -1.6557841759 -1.5550185436 C -2.9125860436 -0.2183379832 0.1634451032 C -4.8081539401 -2.0628185800 -0.6984606861 C -3.9147219367 -0.6355269813 1.0245817790 C -4.8558568249 -1.5551181344 0.5893208390 H 4.5516683618 2.6724779975 -0.1618286749 H 3.4911502549 2.8573892666 -1.5410418967 H 4.4700082569 -0.7345879634 -1.6306615787 H 4.1651586021 0.6884795483 -2.6196798380 H 5.4519831133 0.7159273197 -1.4113912781 H 1.8628783344 1.9788985540 -2.4027853523 H -0.5107837066 -1.7619603427 -0.3253360134 H 3.4136250452 0.8965980818 1.3617769732 H -0.4346881164 1.5447321162 -3.0093941360 H 1.6026624583 4.4435044177 -0.9675598376 H 0.9394970951 3.2016227942 2.9341043463 H -3.7503021636 -2.0525892549 -2.5603727691 H -2.1922493843 0.5116941857 0.5093964449 H -5.5440823929 -2.7779903291 -1.0387285868 H -3.9575964101 -0.2326116344 2.0270498523 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF36/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 mefentrifluconazole CONF36 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF36/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 mefentrifluconazole CONF36 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point mefentrifluconazole CONF36 octanol 0 1