%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF105/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF105 octanol 0 1 Cl 5.4490050818 2.9331293019 -1.2738168252 O -2.3539782957 0.4230022945 1.8928704968 N -0.9907314798 -2.7197896039 0.6756385089 N 0.3298478914 -2.7860573274 0.4898620884 N -0.6991135549 -4.4026740556 -0.6654401639 C -1.8083834332 -0.3589871822 0.8476860197 C -2.7014805607 -0.4031875669 -0.4064403549 C -0.5323686216 0.2944843046 0.2841808333 C -2.4785618630 0.9762167444 -1.0527193912 C -1.0778270828 1.4340800563 -0.5891897194 C -4.1590744100 -0.8675166537 -0.2661383446 C -1.5924361334 -1.7180024471 1.5224353541 C 0.4868628295 0.7291092934 1.3338049283 C -5.0889839912 0.0634939543 0.5086960555 C -4.7409056431 -1.1400040026 -1.6522932026 C 1.7313161635 1.2877082272 0.7041825675 C -1.5895698685 -3.6915203519 -0.0172386787 C 2.6707199249 0.4368472013 0.1240983299 C 1.9685677104 2.6577068968 0.6548528420 C 3.8130219420 0.9311963743 -0.4853876807 C 3.1056371756 3.1733919860 0.0483446530 C 0.4580460909 -3.8056727688 -0.3208096778 C 4.0206151064 2.3020008485 -0.5179833479 H -2.2197530341 -1.1315825737 -1.0704602339 H -0.0492985413 -0.4351895194 -0.3725069371 H -3.2402566635 1.6946715983 -0.7414828672 H -2.5493768357 0.9163665187 -2.1385497596 H -0.4147825286 1.6444669049 -1.4277010727 H -1.1438182748 2.3629675216 -0.0152236135 H -4.1495341798 -1.8260387929 0.2674470538 H -2.5480681813 -2.1132729725 1.8695156827 H -0.9594519599 -1.6052938255 2.4031978721 H 0.7592519528 -0.1281260122 1.9556744427 H 0.0455821458 1.4736981786 1.9996518432 H -2.6100361528 1.2865952363 1.5519067952 H -5.1359451382 1.0611672027 0.0670455720 H -6.1063215618 -0.3330635567 0.4953848926 H -4.8005691717 0.1710718969 1.5522175506 H -4.1204982276 -1.8359298260 -2.2214067120 H -4.8307391865 -0.2233103387 -2.2398570184 H -5.7389664498 -1.5762848375 -1.5797888099 H -2.6575667008 -3.8467140148 -0.0113306196 H 2.5097322651 -0.6351243634 0.1513784369 H 1.2577269162 3.3432460271 1.1004093259 H 4.5331762278 0.2543244600 -0.9253570491 H 3.2724217735 4.2419797969 0.0233322252 H 1.4231356241 -4.1361622447 -0.6724845452 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF105/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 CONF105 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF105/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 CONF105 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF105/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 CONF105 octanol 0 1