%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF164/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF164 octanol 0 1 Cl 5.0345969198 3.4679997379 -0.5244858413 O -2.1082192333 -1.3657738649 1.3468153459 N -0.6266187673 -2.9537918593 -0.6219736628 N 0.5446650444 -2.7291586692 -1.2233236802 N 0.7397816715 -4.3971633551 0.2560594038 C -1.9462142868 -0.9259496027 0.0171538248 C -3.2258649653 -0.1535490562 -0.4445128453 C -0.7635008109 0.0751662603 -0.1524899460 C -2.7059685786 1.1929978031 -0.9748721297 C -1.4168531948 1.4520974771 -0.2113637232 C -4.3551186140 -0.0271763725 0.5977869482 C -1.7980276450 -2.1499120850 -0.9004748317 C 0.3434073910 -0.0320915164 0.8991640624 C -4.0907672018 0.9595388296 1.7314299084 C -5.6588672219 0.3459476434 -0.1063560853 C 1.5189395895 0.8413924977 0.5610060918 C -0.4949589494 -3.9503461085 0.2576458388 C 2.3993829548 0.4764131163 -0.4558322193 C 1.7488495846 2.0394378835 1.2293225654 C 3.4794106750 1.2749005163 -0.7959800015 C 2.8239660722 2.8547821172 0.9025690525 C 1.3320021064 -3.6168727651 -0.6672157171 C 3.6828702232 2.4626567416 -0.1098157250 H -3.6687990456 -0.7118031298 -1.2766104563 H -0.3120067116 -0.1159037557 -1.1320454172 H -3.4345193972 1.9997844465 -0.8734318677 H -2.4839042217 1.1125627866 -2.0426381193 H -0.7801012581 2.1944406889 -0.6954974979 H -1.6267451897 1.8183327577 0.7975532403 H -4.5091371556 -1.0148338488 1.0420582521 H -1.7424929253 -1.8449385412 -1.9449257491 H -2.6715298598 -2.7947071343 -0.7912546016 H 0.7000829713 -1.0632798354 0.9878433324 H -0.0452991754 0.2538992857 1.8795459629 H -1.2652879338 -1.6750122660 1.6951319226 H -3.1831320776 0.7318330821 2.2875136096 H -4.0145442327 1.9868831744 1.3673516997 H -4.9192870209 0.9411938687 2.4431319286 H -5.9238317436 -0.3806094207 -0.8773473355 H -5.6003163274 1.3265932731 -0.5847059450 H -6.4876495538 0.3845725078 0.6036457068 H -1.3145936468 -4.3215960008 0.8529539209 H 2.2417091840 -0.4504239894 -0.9952936619 H 1.0826140776 2.3494905642 2.0253547908 H 4.1542562616 0.9704008713 -1.5845945395 H 2.9852730399 3.7813788985 1.4369291836 H 2.3715531389 -3.7050905485 -0.9429264542 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF164/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 CONF164 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF164/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 CONF164 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF164/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 CONF164 octanol 0 1