%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF160/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RR CONF160 water 0 1 Cl 1.8981916176 -0.6856917342 -2.1514419253 Cl 0.8782275672 -5.4480963030 0.0055902487 O -0.8295742736 0.8963646976 1.0871053335 O -0.1832290614 1.0760540370 -1.0580730822 N 1.3978101881 2.6025274384 0.8057310449 N 1.7251208874 3.4014609900 -0.2144536581 N 0.8001691602 4.5909264457 1.4503581483 C 0.1851290567 0.5532956057 0.1868789148 C -1.9506056948 1.4240793057 0.3794906653 C -1.2918030416 1.9442235368 -0.8876831052 C -3.0193163828 0.3677347505 0.1370611727 C 1.4917214436 1.1700089633 0.7148338750 C 0.3549438988 -0.9588152113 0.0927485664 C -4.3249293934 0.9468520136 -0.4044825105 C 1.1019907171 -1.5846820938 -0.9040446022 C -0.2092490656 -1.7729777524 1.0701973273 C -5.0652426170 1.8374551595 0.5840289265 C 1.2635550756 -2.9618391489 -0.9417073971 C -0.0613298303 -3.1494394111 1.0592741595 C 0.8390419522 3.3234685154 1.7796779564 C 0.6754586277 -3.7330365422 0.0446644077 C 1.3510156945 4.5755985057 0.2213269440 H -2.3466396925 2.2407955045 0.9854837268 H -1.9283031592 1.8699452453 -1.7700344603 H -0.9718627163 2.9863402004 -0.7881062989 H -3.2208728790 -0.1518700231 1.0782688480 H -2.6384384426 -0.3844852993 -0.5606371017 H 2.3339844760 0.9236821339 0.0729831018 H 1.7036021768 0.7692829460 1.7057866718 H -4.9732890228 0.1152500447 -0.6879065665 H -4.1364174184 1.5012713708 -1.3287026403 H -0.7836544056 -1.3281597530 1.8694207914 H -5.2729256347 1.3057514035 1.5144719432 H -4.5039887435 2.7374632099 0.8385724340 H -6.0209807877 2.1644055400 0.1731372727 H 1.8439136204 -3.4209295540 -1.7296452800 H -0.5154128441 -3.7494521141 1.8349721521 H 0.5025901768 2.8944070414 2.7095212362 H 1.4899521744 5.4659084520 -0.3716305920 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF160/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_RR CONF160 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF160/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_RR CONF160 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF160/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RR CONF160 water 0 1