%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF52/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF52 water 0 1 Cl 2.2850025847 -1.1088561952 -1.9475398781 Cl -7.3186039384 0.5801621308 1.2175881137 O 3.9300890190 0.1622094789 0.0570361807 O 3.1123500396 1.3986729302 1.7038282160 O -2.2105749966 1.0140976186 -1.6203155372 N 2.5719911356 -2.1752382712 1.1798698052 N 1.3417065772 -2.6405906150 0.9463865154 N 2.8825133917 -3.9980327376 0.0396306785 C 2.8409980365 0.2720084973 0.9107245539 C 4.2719249264 1.4900442660 -0.3294002491 C 2.8073531445 -0.9287814463 1.8578831357 C 3.8217675239 2.3203781109 0.8849792145 C 1.5142369867 0.4588114662 0.1723487391 C 5.7461410175 1.5727072746 -0.6340204755 C 1.1882281249 -0.1106059296 -1.0560309891 C 0.5225503048 1.2149537247 0.7968700168 C -0.0605318242 0.0688612506 -1.6349444958 C -0.7284718802 1.4103835626 0.2433222431 C -1.0136910222 0.8288587526 -0.9830357193 C 3.4730700298 -2.9859146992 0.6237565019 C 1.5825155213 -3.7264707340 0.2604267642 C -3.3745101601 0.9045259683 -0.9036406993 C -4.4119139787 1.7589360047 -1.2454698902 C -3.5464347229 -0.0542546705 0.0862872748 C -5.6322542080 1.6554047621 -0.5969337569 C -4.7632763669 -0.1507434240 0.7422356601 C -5.7978125411 0.7045333882 0.3973006586 H 3.6951843878 1.7747570714 -1.2169160285 H 2.0282026073 -0.7911013483 2.6056728432 H 3.7636097084 -0.9956208610 2.3769941635 H 4.6629998373 2.7135872589 1.4588530114 H 3.1840520809 3.1559534464 0.5878739208 H 6.0056297608 2.5941246354 -0.9123461933 H 6.3465004937 1.2954299554 0.2334607393 H 6.0161280699 0.9258944294 -1.4687704351 H 0.7325952423 1.6749545493 1.7522417489 H -0.2921412564 -0.3836247532 -2.5898676828 H -1.4592588159 2.0147250976 0.7641636726 H 4.5355851081 -2.8137096107 0.6866976773 H 0.7816566430 -4.3611282539 -0.0851742786 H -4.2725294071 2.5013727249 -2.0201044648 H -2.7485944302 -0.7350844702 0.3530680573 H -6.4404070379 2.3215969848 -0.8651374183 H -4.8968407269 -0.8973692700 1.5127551782 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF52/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RS CONF52 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF52/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 difenoconazole_RS CONF52 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF52/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF52 water 0 1