%chk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization azafenidin CONF4 water 0 1 Cl 0.2040180071 3.0744796677 -0.1903452411 Cl -4.7460259191 1.0254091637 -0.0770875998 O 1.7152650208 1.1258696090 1.8081320199 O -3.4462147408 -1.4972249439 -0.3499301415 N 3.1230025848 -0.0280184645 0.3518462123 N 1.0765621077 0.1886594564 -0.2327608133 N 1.6747742944 -0.5619511766 -1.2113290417 C 5.3904097805 -0.8963872880 0.4773175589 C 5.3533363373 -0.9094734970 -1.0463671018 C 4.3960503231 0.1037859590 1.0417183066 C 3.9910998504 -1.3956247949 -1.5332214410 C 2.9033081375 -0.6657928067 -0.8346689790 C 1.9397834638 0.5173067550 0.7741396261 C -0.3059924319 0.4094935170 -0.2270748032 C -1.1627879678 -0.6839508834 -0.2950893251 C -0.8261750596 1.6943323486 -0.1490908190 C -2.5378218658 -0.5091821713 -0.2713425433 C -2.1990455029 1.8802978638 -0.0880996839 C -3.0414082913 0.7894515683 -0.1437487394 C -3.0074336165 -2.8260489913 -0.5813926801 C -2.4163668153 -3.4377336305 0.6036592290 C -1.9287874745 -3.9583035016 1.5697361296 H 5.1657672771 -1.8967036221 0.8568717617 H 6.3828232933 -0.6310056493 0.8409496435 H 6.1304948258 -1.5642086326 -1.4392047479 H 5.5541548307 0.0934042140 -1.4325722170 H 4.2348281153 -0.0600847232 2.1066276110 H 4.7622382829 1.1237184567 0.9134775249 H 3.8864055398 -2.4624157638 -1.3152467719 H 3.8768621593 -1.2795027033 -2.6108428408 H -0.7189470799 -1.6680890484 -0.3575793193 H -2.6111439092 2.8771693415 -0.0164495543 H -3.9001973698 -3.3798110287 -0.8721626314 H -2.3100314073 -2.8721037082 -1.4232884353 H -1.4884823746 -4.4183605509 2.4263321026 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction azafenidin CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF4/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 azafenidin CONF4 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point azafenidin CONF4 water 0 1