%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF101/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF101 octanol 0 1 Cl 5.2465214372 3.2786205377 -0.7075210106 O -2.0154093059 -1.2005794986 1.4450103876 N -0.7240486264 -2.7685406003 -0.5212288233 N 0.4035454761 -2.6282272105 -1.2240267091 N 0.6599172367 -4.1926083830 0.3552046369 C -1.9515203626 -0.7039783961 0.1258606992 C -3.1773613989 0.1603583102 -0.2475622923 C -0.7478071975 0.2637027963 -0.0966938346 C -2.8098130123 1.5300412899 0.3181425653 C -1.3421837960 1.6929353500 -0.0735668251 C -4.5750326471 -0.3813325715 0.1003084614 C -1.8836332817 -1.9406197727 -0.7677549876 C 0.4006992995 0.0765095161 0.9013062614 C -5.0141295022 -0.1606426525 1.5460597269 C -5.6120846362 0.2323532261 -0.8392494270 C 1.6131076663 0.8778460949 0.5146291854 C -0.5556645753 -3.7004258890 0.4179862499 C 1.9769401093 2.0281022472 1.2071132093 C 2.4018513770 0.4867937652 -0.5669548197 C 3.0890293837 2.7742245196 0.8394507636 C 3.5167928969 1.2152776755 -0.9485537205 C 1.2040183128 -3.5015479230 -0.6641266459 C 3.8509104953 2.3590425000 -0.2388588434 H -3.1376926447 0.2581343945 -1.3414363075 H -0.3491858006 0.0676894752 -1.0953554288 H -2.9186908757 1.5475467224 1.4072171135 H -3.4406991953 2.3320681694 -0.0678369406 H -1.2666422200 2.1492803308 -1.0621888286 H -0.8085712706 2.3533734855 0.6126383654 H -4.5775417301 -1.4622958484 -0.0818184455 H -1.8567672560 -1.6462611357 -1.8151800183 H -2.7692357936 -2.5611662783 -0.6229253273 H 0.6819004797 -0.9760559307 0.9659547366 H 0.0837123164 0.3734783918 1.9039651558 H -2.0890090846 -0.4683731928 2.0657031274 H -4.3431414313 -0.6173633122 2.2717855516 H -5.0986465506 0.9008758464 1.7879320631 H -6.0005536130 -0.6004495878 1.7073005770 H -5.6657761105 1.3173780738 -0.7210559510 H -6.6094316545 -0.1643290049 -0.6395321094 H -5.3813851576 0.0260597808 -1.8861357981 H -1.3336555073 -3.9901711952 1.1061246297 H 1.3902453359 2.3544645721 2.0576936741 H 2.1435459870 -0.4067665760 -1.1237067721 H 3.3534567602 3.6651080191 1.3931406439 H 4.1184343707 0.8910371765 -1.7873829223 H 2.2162874188 -3.6468656826 -1.0090161151 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF101/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 ipconazole_RSR CONF101 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF101/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 ipconazole_RSR CONF101 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF101/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point ipconazole_RSR CONF101 octanol 0 1