%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF236/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF236 octanol 0 1 Cl 5.4628880221 2.7650938562 -1.2077250865 O -2.4864658090 0.3455266281 1.8640668026 N -0.8145492652 -2.6955172063 0.6199072123 N 0.5153207892 -2.6356638516 0.5139003880 N -0.2881680716 -4.3016518139 -0.7442060814 C -1.8697210905 -0.4077966488 0.8415841966 C -2.8364341761 -0.5052957236 -0.3639652641 C -0.6514525091 0.3369714413 0.2637965822 C -2.3976976598 0.6087560421 -1.3470799413 C -1.2998130213 1.3902519980 -0.6262533062 C -4.3389402853 -0.5498072949 -0.0235516285 C -1.5498191218 -1.7820922686 1.4621374907 C 0.3283474524 0.8729181265 1.3073305047 C -4.9882240146 0.8069349959 0.2433873543 C -5.0979772857 -1.2574632773 -1.1444352897 C 1.6077950569 1.3592707621 0.6874336771 C -1.2779552184 -3.6964622280 -0.1334446482 C 2.5915526849 0.4489527362 0.3053914876 C 1.8391455924 2.7118906332 0.4590011135 C 3.7759528850 0.8699393815 -0.2779122923 C 3.0181517295 3.1538405679 -0.1257118649 C 0.7859916305 -3.6122457112 -0.3142380630 C 3.9797805405 2.2254202710 -0.4874436460 H -2.6143022833 -1.4616896866 -0.8485034654 H -0.1100310479 -0.3600268515 -0.3848463564 H -3.2199091955 1.2503630169 -1.6637039892 H -1.9931420336 0.1597440153 -2.2564205192 H -0.5944157276 1.8608130630 -1.3127687915 H -1.7304483661 2.1853425806 -0.0105144293 H -4.4579776275 -1.1574438933 0.8810292288 H -2.4822273627 -2.2723305577 1.7465969274 H -0.9681873562 -1.6550704768 2.3771529494 H 0.5711285341 0.0863087996 2.0281734403 H -0.1312567918 1.6893622954 1.8703256040 H -1.8861713766 0.4122822414 2.6151410578 H -6.0084496029 0.6659409520 0.6068512271 H -4.4548652001 1.3950980004 0.9865282903 H -5.0638699807 1.4068285374 -0.6659976599 H -4.9638819137 -0.7467223942 -2.1016493725 H -6.1704206399 -1.2864702088 -0.9400387036 H -4.7631867136 -2.2889626164 -1.2737951931 H -2.3247562306 -3.9509406163 -0.1961618536 H 2.4295628041 -0.6102127779 0.4696359605 H 1.0918545421 3.4423684704 0.7453248575 H 4.5311151858 0.1486622354 -0.5606792701 H 3.1815089874 4.2103927920 -0.2909279422 H 1.7969065828 -3.8394521376 -0.6155415830 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF236/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 CONF236 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF236/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 CONF236 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF236/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 CONF236 octanol 0 1