%chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenbuconazole CONF22 water 0 1 Cl 5.2834885114 -0.2342048061 3.7568838474 N -3.1175793485 0.6984772449 0.2846413042 N -2.5642940941 1.3077083721 1.3395402225 N -3.6821550849 2.7870729746 0.0742977969 N -1.5991132155 -3.4722356557 -1.3837386561 C -1.5371708264 -0.9376699714 -0.7425090239 C -0.3466665000 -0.7665221880 0.2232887397 C -2.8915276990 -0.6878216722 -0.0127576675 C -1.4617911006 -0.0568574959 -1.9824469358 C 1.0155012601 -1.0635178671 -0.4028277955 C 2.1085230366 -0.8682797422 0.6082800512 C -1.5693564046 -2.3502243124 -1.1265962067 C -1.9873994684 -0.4825403357 -3.1986615295 C -0.9541068586 1.2369703057 -1.8889455780 C 2.5710907365 -1.9307631116 1.3783497171 C 2.6479685597 0.3954107685 0.8336279860 C -1.9941450107 0.3601843144 -4.3012710204 C -0.9642868552 2.0805043909 -2.9896047023 C -3.7642677222 1.5963037572 -0.4623145426 C -1.4817521590 1.6448612781 -4.2008871496 C 3.5467779953 -1.7465163889 2.3470844167 C 3.6227716894 0.6008676089 1.7978995402 C -2.9320450003 2.5500815033 1.1670363631 C 4.0639153464 -0.4772247358 2.5490581846 H -0.5093290741 -1.4286862577 1.0770837559 H -0.3567630612 0.2457581145 0.6267809779 H -3.7129590804 -1.0258080433 -0.6427182266 H -2.9264237241 -1.2592535555 0.9134295825 H 1.1872964269 -0.4108508477 -1.2607452644 H 1.0409313085 -2.0888935395 -0.7793964000 H -2.4004184159 -1.4784358456 -3.3023612264 H -0.5439814810 1.6084396012 -0.9582562862 H 2.1691579565 -2.9244498414 1.2224942059 H 2.3075965598 1.2400782193 0.2464398516 H -2.4019571597 0.0073508177 -5.2390433956 H -0.5649964633 3.0814762304 -2.8960340525 H -4.2908392946 1.3340325446 -1.3663290927 H -1.4849836156 2.3019401104 -5.0602345191 H 3.8968815122 -2.5851630878 2.9331952963 H 4.0317743050 1.5892843723 1.9567325025 H -2.6537851118 3.3205866584 1.8686009110 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenbuconazole CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF22/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 fenbuconazole CONF22 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenbuconazole CONF22 water 0 1