%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF214/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF214 octanol 0 1 Cl 5.5545931532 2.5444086259 -1.4072863426 O -2.5084628690 0.6515915378 1.7544569366 N -0.9471430009 -2.5688909368 0.8460042192 N 0.3798147298 -2.6072036137 0.7009545778 N -0.5724203094 -4.3003572228 -0.4100959292 C -1.8684121741 -0.2250927649 0.8504343667 C -2.7616046126 -0.3821119984 -0.3888166059 C -0.6141591044 0.4262186875 0.2397951408 C -2.5976418239 0.9613615922 -1.1133075126 C -1.1819376405 1.4550107645 -0.7508841825 C -4.1994497811 -0.8957938580 -0.2037783529 C -1.6021116817 -1.5336497966 1.6114579752 C 0.3746163612 1.0045901230 1.2521977170 C -5.2036633792 0.1240473896 0.3263461586 C -4.7106277548 -1.4748616999 -1.5223424067 C 1.6690828489 1.4063957476 0.6029225912 C -1.5003190143 -3.5824458753 0.1768590063 C 2.6197670667 0.4389499396 0.2814630691 C 1.9451298239 2.7312799721 0.2816522068 C 3.8135274143 0.7776119187 -0.3352073344 C 3.1339151850 3.0908616051 -0.3390929005 C 0.5575729293 -3.6568739024 -0.0612270439 C 4.0606034998 2.1074225905 -0.6412357055 H -2.2494748200 -1.1311455748 -1.0060416214 H -0.0910655548 -0.3475350669 -0.3298409271 H -3.3451719231 1.6805096895 -0.7751692926 H -2.7345808777 0.8519512316 -2.1900745175 H -0.5403321032 1.5484350735 -1.6283840394 H -1.2263667480 2.4464953095 -0.2927982475 H -4.1688817085 -1.7228619973 0.5166694309 H -2.5457568480 -1.9409372872 1.9764650787 H -0.9843963712 -1.3412670284 2.4906847091 H 0.5916239106 0.2650214153 2.0288600691 H -0.0616749394 1.8741795014 1.7519649301 H -1.9176496064 0.8328888441 2.4942599775 H -5.3698383546 0.9366467075 -0.3840161852 H -6.1710720589 -0.3568641942 0.4872434013 H -4.8960575528 0.5650248323 1.2717851199 H -5.7127248914 -1.8927047271 -1.4071783467 H -4.0650496296 -2.2736883077 -1.8941450552 H -4.7658254620 -0.7097532218 -2.3005001038 H -2.5642968052 -3.7632248295 0.1587035490 H 2.4246777432 -0.6005250742 0.5199499117 H 1.2270164496 3.5063221491 0.5217361987 H 4.5418096130 0.0125035729 -0.5690816653 H 3.3307376866 4.1275024970 -0.5776718200 H 1.5416852474 -3.9735987628 -0.3708513231 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF214/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 CONF214 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF214/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 CONF214 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF214/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 CONF214 octanol 0 1