%chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/octanol/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization triticonazole_E CONF13 octanol 0 1 O 0.9868609947 0.6114638155 -1.3003378462 N 0.8206977825 -2.1166560902 -0.4181368085 N 0.7247395465 -2.8677487255 0.6811426910 N -1.1500631918 -3.0186913610 -0.5313503903 C 3.3342697974 0.7826715251 -0.4962037372 C 1.9271061546 0.1135923069 -0.3921154978 C 4.0263304487 0.2885496747 0.7839226313 C 1.6130972333 0.2922482490 1.0791913998 C 2.9098831238 0.1259173947 1.8334128514 C 2.0263818678 -1.3841446397 -0.7219533941 C 3.1741497541 2.3044734271 -0.4383021328 C 4.1011298491 0.4206313054 -1.7605092152 C 0.4588408472 0.5863890734 1.6712671382 C -0.3054666641 -2.2120826679 -1.1290155428 C -0.4697856655 -3.3917664702 0.5704047334 H 4.8002430646 0.9850900440 1.1099466365 H 4.5313082499 -0.6632257649 0.6042332341 H 2.9882557459 0.8569780060 2.6388373344 H 2.9536020917 -0.8588142194 2.3056115851 H 2.8329866637 -1.8665677933 -0.1742435077 H 2.2372169886 -1.5058218910 -1.7849136889 H 2.6280629610 2.6426417667 0.4459204004 H 4.1558780129 2.7802099953 -0.4057440451 H 2.6653858614 2.7011331860 -1.3199467721 H 5.0513274497 0.9579374197 -1.7912449383 H 4.3395079157 -0.6421580131 -1.8228868693 H 3.5460452332 0.6947678979 -2.6603588864 H 0.7737402558 1.5242424662 -1.0853503080 H -0.4608053291 -1.6923997532 -2.0605696846 H -0.8651858843 -4.0691235426 1.3118838744 C -0.8724560420 0.7938017889 1.0601978590 C -3.4220044448 1.1756910423 0.0066737148 C -1.2057421892 1.9767871442 0.4036515403 C -1.8609263347 -0.1753359987 1.2090216638 C -3.1300319738 0.0014918770 0.6815406923 C -2.4696120187 2.1723907363 -0.1323512354 H -0.4769556192 2.7750452399 0.3209444995 H -1.6368231895 -1.0898878878 1.7419210286 H -3.8784454495 -0.7708885813 0.7970063152 H -2.7055797667 3.0944720644 -0.6464241614 Cl -5.0051488403 1.4073321995 -0.6617836761 H 0.4736117089 0.6683980398 2.7566749241 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/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 triticonazole_E CONF13 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/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 triticonazole_E CONF13 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/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 triticonazole_E CONF13 octanol 0 1