%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF187/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF187 water 0 1 Cl 0.8507280194 -0.6618470599 -2.2374979446 Cl 5.6871022075 -0.5748651529 -0.0068623585 O -1.0055955739 -0.6464751968 0.0277454466 O -0.6042257495 0.6022565980 1.8385263657 N -2.0292782867 1.9366599685 -0.3280425621 N -2.7157036946 2.5480028793 0.6409940198 N -4.1045532414 1.8022860310 -0.9582784497 C -0.2553044025 0.4331757879 0.4986149944 C -1.5535058529 -1.3741953451 1.1280830209 C -0.9234513325 -0.6862916817 2.3359999461 C -3.0703473668 -1.3068459788 1.1153788595 C -0.6110191579 1.7179482361 -0.2573556772 C 1.2415130725 0.1619382710 0.3440202504 C -3.7218208186 -1.8789471004 -0.1392649761 C 1.8069265717 -0.3315739661 -0.8311814074 C 2.1070195806 0.4440548753 1.3961117272 C -3.5395078378 -3.3820612288 -0.2941385520 C 3.1693687727 -0.5613934720 -0.9476443621 C 3.4715393327 0.2242474282 1.3086204788 C -2.8695965980 1.4861506634 -1.2597791591 C 3.9897580785 -0.2851269912 0.1318379289 C -3.9477204357 2.4433872941 0.2155884478 H -1.2170758274 -2.4119557716 1.0599280848 H -1.6057720085 -0.5752338749 3.1781315003 H -0.0271539272 -1.2117182836 2.6814440590 H -3.3842804187 -0.2683474792 1.2604478091 H -3.4300305116 -1.8589434382 1.9899425312 H -0.2264744185 1.6802518238 -1.2744762993 H -0.1430991090 2.5709616797 0.2315724754 H -3.3359423108 -1.3675649040 -1.0235880287 H -4.7893211214 -1.6495664284 -0.1048101005 H 1.7114852670 0.8480753893 2.3173242652 H -2.4938195763 -3.6603020500 -0.4322834600 H -3.9083997031 -3.9178514556 0.5825265379 H -4.0866028654 -3.7558484316 -1.1604442082 H 3.5800485290 -0.9491304571 -1.8693426908 H 4.1134656210 0.4505692123 2.1482153065 H -2.5385861364 0.9629768224 -2.1423490624 H -4.7728344863 2.8568020370 0.7739838377 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF187/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 CONF187 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF187/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 CONF187 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF187/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 CONF187 water 0 1