%chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF80/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization imibenconazole_cis CONF80 water 0 1 Cl -0.0187295796 0.8554589242 1.7286692780 Cl 5.6014343260 2.6431667061 0.3168355066 Cl -4.3900420510 3.2619221553 -0.2296130401 S 1.3209777830 -2.9701613363 -0.2879198596 N -2.3547926434 -2.1864021667 0.8057285341 N -0.1953178051 -0.8653335962 -0.7463659464 N -3.0476516429 -1.3234600422 1.5532405028 N -4.3298980545 -2.1498140381 -0.0928275367 C -0.9605354698 -2.4531558430 1.0352794762 C 2.3152830434 -2.0664324770 -1.4870181313 C -0.0580908949 -1.9143011210 -0.0561364657 C 3.1129957344 -0.8977245368 -0.9707793277 C 3.9575028484 -0.2512942165 -1.8723797438 C 3.0564624763 -0.4285687684 0.3333821357 C -1.2141233617 0.0661269447 -0.5695015195 C 4.7267157164 0.8333401850 -1.4871808424 C 3.8159739940 0.6618258279 0.7366081188 C -3.1287819572 -2.6634513087 -0.1718457310 C -1.2260672382 0.9663018876 0.4967481423 C -2.2056404209 0.2004691227 -1.5397329559 C 4.6466370417 1.2837834813 -0.1777662910 C -2.1892703395 1.9550531032 0.6058637395 C -3.1896616076 1.1659006189 -1.4382856418 C -3.1715211654 2.0400761888 -0.3634823612 C -4.2181305949 -1.3322790540 0.9737087338 H -0.8172513140 -3.5294611095 1.1395846733 H -0.6796303715 -2.0053663278 1.9885098836 H 1.6613699048 -1.7537651890 -2.3019238533 H 2.9876243267 -2.8215897597 -1.8993072768 H 4.0211740114 -0.5993234962 -2.8962149537 H 2.4219519733 -0.9115538153 1.0635914309 H 5.3790498123 1.3180071866 -2.2005354522 H 3.7553627590 1.0145473711 1.7570038280 H -2.7814911237 -3.3781328773 -0.9019569731 H -2.2059486068 -0.4752243601 -2.3845904902 H -2.1750868987 2.6377937909 1.4439942907 H -3.9564906208 1.2348800232 -2.1969892609 H -5.0332736878 -0.7299492766 1.3419029162 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF80/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction imibenconazole_cis CONF80 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF80/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 imibenconazole_cis CONF80 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF80/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point imibenconazole_cis CONF80 water 0 1