%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF160/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF160 octanol 0 1 Cl 5.3410954301 3.2177610534 -0.5167853364 O -1.8014750493 -1.2440670446 1.3976803510 N -0.8310239492 -2.8127188993 -0.7614091773 N 0.2940624599 -2.6841360976 -1.4705420916 N 0.4884007057 -4.3629130482 -0.0044505210 C -1.9064844913 -0.7372185470 0.0870894169 C -3.1594287611 0.1787034508 -0.1103209822 C -0.6659024371 0.1755955030 -0.1927966324 C -2.6008102340 1.5955093064 0.0122144005 C -1.2595266670 1.4977249692 -0.6904017489 C -4.3720361348 -0.1031393692 0.7886343994 C -1.9428167256 -1.9021823214 -0.9178509776 C 0.2533244757 0.3763556899 1.0220074242 C -5.4383846885 0.9744967705 0.6022262840 C -5.0084574926 -1.4697708725 0.5351964693 C 1.5180463921 1.0977313110 0.6461348837 C -0.6973086281 -3.8131178561 0.1111037802 C 1.7592959751 2.4090667238 1.0432618368 C 2.4893815264 0.4592090254 -0.1243360943 C 2.9287602063 3.0702179213 0.6910397602 C 3.6630665178 1.0996400542 -0.4863317242 C 1.0542565505 -3.6324580197 -0.9837662815 C 3.8730884312 2.4067751269 -0.0729370610 H -3.4928050292 0.0534489052 -1.1505751254 H -0.0565141314 -0.2731532958 -0.9799774225 H -2.4699987542 1.8657970042 1.0659129553 H -3.2517673552 2.3477056820 -0.4342337933 H -1.4173135919 1.4583992542 -1.7719302441 H -0.6058833927 2.3515862838 -0.5031981196 H -4.0489324186 -0.0552306195 1.8351748781 H -1.9190534718 -1.5250413314 -1.9394838310 H -2.8620938577 -2.4800794626 -0.8161832521 H 0.5234651761 -0.5913996025 1.4483786437 H -0.2628298333 0.9298179273 1.8105801938 H -2.6174163380 -1.6928040214 1.6420987560 H -6.3193240198 0.7525201407 1.2076125653 H -5.0869656163 1.9619486367 0.9012284079 H -5.7641760906 1.0374153903 -0.4392536138 H -5.8902607935 -1.6045915177 1.1637041565 H -4.3534066675 -2.3171141017 0.7495192328 H -5.3300439295 -1.5677852960 -0.5045057940 H -1.4800975541 -4.1160151418 0.7881925255 H 1.0270715511 2.9320211931 1.6468032129 H 2.3318890735 -0.5629263239 -0.4499160324 H 3.0960793328 4.0890852561 1.0139278736 H 4.4047299303 0.5825543931 -1.0803225044 H 2.0521517032 -3.8075202514 -1.3554055845 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF160/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 CONF160 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF160/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 CONF160 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF160/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 CONF160 octanol 0 1