%chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF40/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benomyl CONF40 water 0 1 O -0.7241734039 -2.6940752712 -0.7314265426 O 2.5706173759 2.4415792193 0.1245072950 O 0.5518387283 3.2995702194 0.5686172411 N -0.9048323404 -0.4522022944 -0.4004225916 N 1.1362303435 -1.4198106801 -0.9710418385 N -1.4887141345 1.5731255256 0.2032818461 N 0.8403726014 1.1145217568 -0.1466104594 C 3.3679029213 -2.2146055057 -0.3652830794 C 2.0882916522 -2.5034677466 -1.1338687297 C -2.3034442612 -0.4475996689 -0.2693146810 C 3.1797220512 -2.1618678622 1.1452812792 C -2.6548443434 0.8452440396 0.1106686538 C -0.4286632503 0.8119143542 -0.1047495445 C -0.1490307085 -1.6202391866 -0.7088083390 C -3.2839100283 -1.4096359617 -0.4598247073 C -3.9638220115 1.2323578276 0.3217243812 C 4.4698461829 -1.8303981509 1.8785037396 C -4.6036241449 -1.0265765745 -0.2501380720 C -4.9427734303 0.2676656232 0.1354806697 C 1.2446291787 2.3592136255 0.2097711315 C 3.1689936362 3.6844527636 0.4776489859 H 3.8020739550 -1.2739483265 -0.7209884278 H 4.0904898286 -2.9946280431 -0.6185155396 H 1.6406186584 -3.4333844191 -0.7844524268 H 2.3140362521 -2.6375068305 -2.1940834365 H 2.4204760984 -1.4187142386 1.4022888447 H 2.7931626138 -3.1244331740 1.4927859377 H 1.4933656637 -0.4771427328 -0.8201346923 H -3.0551942545 -2.4180767225 -0.7591069122 H -4.2089898455 2.2434549138 0.6156531121 H 4.8566281812 -0.8560384720 1.5743162058 H 4.3185269645 -1.8004262351 2.9579916549 H 5.2462275287 -2.5699475561 1.6749738812 H -5.3850535488 -1.7602896170 -0.3929359811 H -5.9810945835 0.5265837405 0.2903511952 H 2.9669134305 3.9504321276 1.5153475983 H 4.2390380916 3.5456056036 0.3505702727 H 2.8367753457 4.4937740812 -0.1727315223 H -1.3958765144 2.5454364099 0.4629952359 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF40/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction benomyl CONF40 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF40/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 benomyl CONF40 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF40/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benomyl CONF40 water 0 1