%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF24 octanol 0 1 Cl 4.9980993890 3.9915138559 1.7212034616 O -1.5224818832 -0.5725716803 -1.8414034202 N -1.6911512775 -3.2611418570 -0.6337977851 N -2.1501381433 -3.3078189056 -1.8872839786 N -2.9427221726 -5.0324659322 -0.7134744404 C -1.3614644591 -0.7929107868 -0.4578453750 C -2.6705389732 -0.4300296173 0.3100256028 C -0.3469823863 0.2545113426 0.0554146450 C -2.6483071768 1.1026487155 0.2088922009 C -1.1800334848 1.5181656139 0.3543434892 C -0.8058382437 -2.1984252527 -0.2025197050 C 0.8334604745 0.5029868959 -0.8884610284 C -2.6027551269 -0.8482108540 1.7814312492 C -3.9542539527 -0.9912150646 -0.2944636663 C 1.8794892999 1.3766680655 -0.2536745097 C -2.1728947710 -4.2945428296 0.0548168546 C 1.9775322338 2.7309141598 -0.5591927837 C 2.7718230646 0.8517701427 0.6796889601 C 2.9286028396 3.5430302105 0.0432510317 C 3.7309073716 1.6437496136 1.2907676478 C -2.9002693053 -4.3828624216 -1.8888233425 C 3.7996448332 2.9899596806 0.9662111068 H 0.0630977577 -0.1239933464 0.9972429688 H -3.2954414544 1.5626449873 0.9585554979 H -3.0317959369 1.4102456749 -0.7661258322 H -0.9354563347 2.3298505446 -0.3320123984 H -0.9646692992 1.8915682400 1.3554037268 H -0.6093345004 -2.3552332074 0.8560474189 H 0.1449679491 -2.3191663043 -0.7264181606 H 0.4793324370 0.9675790117 -1.8095235041 H 1.2932528177 -0.4475319810 -1.1743176487 H -3.4686385752 -0.4540378101 2.3171076394 H -2.6279270574 -1.9323732097 1.9070849874 H -1.7154874015 -0.4773265361 2.2971118226 H -4.0342335283 -0.7942155297 -1.3636343100 H -4.0679042614 -2.0646774795 -0.1350092631 H -4.8166448229 -0.5157967449 0.1790999609 H -1.9352345423 -1.3551807227 -2.2373244730 H -1.9360074966 -4.4726133886 1.0919611578 H 1.3070093598 3.1691506704 -1.2884842286 H 2.7277754035 -0.2010011662 0.9341520131 H 2.9874188494 4.5926600791 -0.2118481520 H 4.4171921253 1.2129733517 2.0074419852 H -3.4292250504 -4.7070077553 -2.7713193176 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF24/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 metconazole_cis CONF24 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF24/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 metconazole_cis CONF24 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point metconazole_cis CONF24 octanol 0 1