%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF21 octanol 0 1 Cl 5.2416989955 1.0490732890 1.0087892160 O -1.7527832113 0.1845238901 -1.7318651980 N -0.5706509399 -2.1988899746 -0.4205469910 N -0.7731910785 -2.4711032684 -1.7121572137 N -0.6228496075 -4.3656028221 -0.5405792275 C -1.6635984986 0.0430474282 -0.3313711236 C -3.0351825194 -0.4204599432 0.2618300674 C -1.5164676833 1.4696926529 0.2387167896 C -3.8921422826 0.8607199185 0.1358553860 C -2.9274337717 2.0532110413 0.0959606521 C -0.4601932347 -0.8299570083 0.0430065793 C -0.4644840045 2.3801569172 -0.4018811011 C -2.9139951444 -0.8125292821 1.7377338551 C -3.7064236247 -1.5721609166 -0.4824265072 C 0.9645246704 2.0600246465 -0.0603106421 C -0.4828173670 -3.3369902416 0.2660261775 C 1.8769731712 1.6783346480 -1.0396547312 C 1.4127506525 2.1318619109 1.2577052992 C 3.1922599024 1.3666642929 -0.7231902392 C 2.7208511230 1.8243681931 1.5953198826 C -0.8031047733 -3.7816631136 -1.7376034149 C 3.6028326797 1.4394431442 0.5969885950 H -1.2838874078 1.3800456910 1.3043824470 H -4.5969352047 0.9265588350 0.9665720762 H -4.4939979139 0.8266716100 -0.7734833157 H -3.0145776434 2.5844590931 -0.8541501340 H -3.1274282843 2.7865896567 0.8781246871 H -0.3184688556 -0.8644054068 1.1213004577 H 0.4497491051 -0.4108827952 -0.3855415619 H -0.6764107716 3.3996233754 -0.0626802284 H -0.5945497241 2.3907586888 -1.4852722189 H -2.4625879422 -0.0345588440 2.3553243467 H -3.9068447733 -1.0045274806 2.1494798293 H -2.3362959512 -1.7271804947 1.8826748710 H -3.7815095005 -1.3899333677 -1.5544657870 H -3.2103135867 -2.5313003906 -0.3316899776 H -4.7276068882 -1.6932399845 -0.1122482543 H -1.6344388056 -0.6841102671 -2.1438055316 H -0.3120527406 -3.3703752540 1.3306845378 H 1.5588465211 1.6120746919 -2.0732182271 H 0.7323198376 2.4368699760 2.0440685152 H 3.8830555214 1.0690234456 -1.5006687032 H 3.0467313731 1.8874489684 2.6249781351 H -0.9572153108 -4.3308194854 -2.6534395267 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF21/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 CONF21 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF21/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 CONF21 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF21/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 CONF21 octanol 0 1