%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF22 octanol 0 1 Cl 5.2545945009 0.9056002418 0.7822036546 O -1.7012413025 0.4139465359 -1.6023834239 N -0.5548487983 -2.1261995076 -0.5881394688 N -0.7306481971 -2.2236719495 -1.9082572916 N -0.6171220163 -4.2572011648 -0.9944948728 C -1.6526129574 0.0859795195 -0.2321928778 C -3.0387137649 -0.4551660475 0.2516054673 C -1.5268762047 1.4202289356 0.5361933204 C -3.8948200202 0.8236922154 0.2116287289 C -2.9566634793 1.9916074353 0.5390324979 C -0.4568474736 -0.8310292229 0.0560439591 C -0.5190545611 2.4422767987 0.0023034092 C -2.9748189499 -0.9838166486 1.6881323462 C -3.6666261966 -1.5332418887 -0.6283295936 C 0.9273454301 2.0787139692 0.1879501169 C -0.4854080141 -3.3454069340 -0.0567670343 C 1.4680301977 1.9484094868 1.4663289285 C 1.7624807062 1.8480547167 -0.9011801436 C 2.7921031095 1.5886166967 1.6587597979 C 3.0930903307 1.4906024313 -0.7305535719 C -0.7655962968 -3.5190954006 -2.1075400177 C 3.5961536073 1.3589869940 0.5526575275 H -1.2457480930 1.1825277623 1.5661769056 H -4.7355115923 0.7500487359 0.9036247178 H -4.3234401660 0.9506394471 -0.7836397738 H -3.0527947642 2.7832015172 -0.2060961290 H -3.1818847645 2.4496243002 1.5023170898 H -0.3444487958 -1.0096273665 1.1236159175 H 0.4639576968 -0.3621365647 -0.2893274789 H -0.7087751586 3.3811624574 0.5321673896 H -0.7189583328 2.6451192932 -1.0505073347 H -2.3655061943 -1.8853047025 1.7765296158 H -2.5882995784 -0.2550346753 2.4021154825 H -3.9773642068 -1.2534419171 2.0258238277 H -3.6722157565 -1.2624949864 -1.6842474390 H -3.1864612050 -2.5071148407 -0.5267096104 H -4.7099542620 -1.6734757822 -0.3354137689 H -1.5589166069 -0.3904272797 -2.1225716253 H -0.3375541275 -3.5201365446 0.9973972279 H 0.8482139761 2.1296834691 2.3367976905 H 1.3700308842 1.9391510826 -1.9067450474 H 3.1900419607 1.4920551823 2.6601463656 H 3.7240756400 1.3148098721 -1.5914762986 H -0.9037724938 -3.9410147374 -3.0908050007 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF22/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 CONF22 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF22/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 CONF22 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF22/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 CONF22 octanol 0 1