%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF235/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF235 water 0 1 Cl 1.1232631394 -0.4470599145 -2.4421700365 Cl 5.6275267349 -0.5324852528 0.3981853810 O -1.0397658021 -0.5527918573 -0.4453525061 O -0.8491713681 0.4978590927 1.5076995814 N -2.0018338324 2.1389796444 -0.4733072361 N -2.5548508180 2.8924497430 0.4815359648 N -4.1205512488 2.1688669351 -0.9549596090 C -0.3373149121 0.4581491401 0.2119639097 C -1.5733233556 -1.4657171398 0.5144725154 C -1.1646877259 -0.8412372038 1.8521497602 C -3.0754543915 -1.5864799337 0.3195215215 C -0.6038931095 1.8040841156 -0.4649767461 C 1.1677829208 0.1846095249 0.2217865144 C -3.7077554506 -2.7078929335 1.1404542093 C 1.8842427240 -0.2206870917 -0.9030840392 C 1.8888556547 0.3841793123 1.3956491020 C -3.2974234339 -4.1068007188 0.6996606067 C 3.2526448522 -0.4436102984 -0.8580779199 C 3.2538030013 0.1670435940 1.4707446202 C -2.9469819795 1.7047099348 -1.3078920264 C 3.9244508454 -0.2519116401 0.3359418408 C -3.8178477034 2.8827139075 0.1466657586 H -1.0884932541 -2.4364930986 0.3808327124 H -1.9665469960 -0.8254346342 2.5899425881 H -0.3030035577 -1.3511378135 2.2930225128 H -3.2829841673 -1.7578671162 -0.7408009014 H -3.5430348134 -0.6322072794 0.5806961418 H -0.2425283432 1.7823708214 -1.4915207771 H -0.0641441442 2.5947966329 0.0520430180 H -4.7929584437 -2.6155565291 1.0615563268 H -3.4774772784 -2.5747073670 2.2020245892 H 1.3748792651 0.7198604966 2.2852244344 H -2.2324505233 -4.2939324607 0.8428794022 H -3.8344758473 -4.8673209142 1.2673662151 H -3.5200425159 -4.2677308009 -0.3568252403 H 3.7823684351 -0.7608429505 -1.7453857724 H 3.7786671668 0.3261331777 2.4019974214 H -2.7385857919 1.0816316199 -2.1622854180 H -4.5553277917 3.4240784271 0.7180952539 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF235/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 CONF235 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF235/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 CONF235 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF235/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 CONF235 water 0 1