%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF218/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF218 water 0 1 Cl 1.0481236607 -0.7328102054 -2.2845472351 Cl 5.7560808322 -0.3082345815 0.1669567689 O -0.9564890390 -0.6692704115 -0.1149445699 O -0.6512151566 0.6491967481 1.6632714418 N -2.0374790433 1.8872212485 -0.5033554194 N -2.7962621292 1.4600633635 -1.5157493578 N -4.0755017390 2.3243888563 0.1122398284 C -0.2453927390 0.4319790894 0.3361516378 C -1.1742420185 -1.5189690856 1.0029809912 C -1.2896149892 -0.5211966967 2.1532062846 C -2.3869658452 -2.4013936283 0.7772128751 C -0.6153372487 1.6752796983 -0.4782361587 C 1.2665708005 0.2123722142 0.2749123769 C -3.6593252385 -1.6778337609 0.3506032438 C 1.9139862296 -0.2960142769 -0.8507358190 C 2.0636281784 0.5676617337 1.3590755566 C -4.8332022871 -2.6367169578 0.2166756384 C 3.2900939809 -0.4636705776 -0.8910881169 C 3.4399867599 0.4160531387 1.3450136107 C -2.8133411427 2.3859596876 0.4606832119 C 4.0414464766 -0.1053260137 0.2139521025 C -4.0023337858 1.7437012393 -1.1005874793 H -0.2952877204 -2.1576880464 1.1581710795 H -2.3256938405 -0.2821619128 2.4062532281 H -0.7882925838 -0.8800149246 3.0534369301 H -2.5620370578 -2.9470386699 1.7100374551 H -2.1357763383 -3.1615880151 0.0324060635 H -0.2682362887 1.5958671643 -1.5053167519 H -0.1303257136 2.5444842763 -0.0350882285 H -3.4940672079 -1.1687090761 -0.5995978197 H -3.9158669909 -0.8973370035 1.0715340221 H 1.6031269307 0.9777599431 2.2460119271 H -5.0647265381 -3.1216094388 1.1668928317 H -5.7330164239 -2.1170422014 -0.1147588255 H -4.6232683755 -3.4235379700 -0.5105298627 H 3.7644096478 -0.8661264663 -1.7752275004 H 4.0272241560 0.7035595502 2.2056739574 H -2.4240487093 2.8042499533 1.3743814645 H -4.8703651551 1.5313901023 -1.7047218581 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF218/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF218 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF218/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RS CONF218 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF218/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF218 water 0 1