%chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF75/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benomyl CONF75 water 0 1 O -0.5123902012 -2.4975085345 0.4081466558 O 2.3808164373 2.9558633611 0.3306945521 O 0.3864459591 3.6356996700 -0.4254390793 N -0.8490873295 -0.2555812667 0.2421461833 N 1.2114755104 -1.1182204327 0.9170798112 N -1.5358036212 1.7527511455 -0.3040779966 N 0.7775323040 1.4550757575 0.2555757531 C 2.9006955492 -2.5313330544 -0.2270815236 C 2.2007001413 -2.1655676809 1.0748630268 C -2.2273897271 -0.3457011964 -0.0128030078 C 3.9553138860 -3.6106308386 -0.0230772141 C -2.6453156433 0.9376132296 -0.3548553958 C -0.4503139408 1.0557996576 0.0631440746 C -0.0279118057 -1.3857354890 0.5204348806 C -3.1431198627 -1.3851669914 0.0479476982 C -3.9583893865 1.2394075498 -0.6588249591 C 4.6936805266 -3.9562081190 -1.3071903354 C -4.4672164290 -1.0880816531 -0.2541972557 C -4.8721168773 0.1971494746 -0.6047704408 C 1.1028069895 2.7496663324 0.0149529576 C 2.8999671249 4.2644609757 0.1156195770 H 3.3684714583 -1.6355997267 -0.6467551666 H 2.1602424200 -2.8707466766 -0.9575016365 H 2.9307216519 -1.8078760899 1.8008536213 H 1.7273066243 -3.0430857077 1.5146376511 H 4.6738615461 -3.2784232047 0.7320895781 H 3.4822958664 -4.5103505383 0.3811824302 H 1.5236475386 -0.1517933200 0.8531066851 H -2.8622231914 -2.3885013471 0.3192366311 H -4.2547050361 2.2452737738 -0.9223414722 H 5.4424274774 -4.7312998339 -1.1400579043 H 4.0082228939 -4.3207383340 -2.0742963775 H 5.2086669315 -3.0841868577 -1.7143512645 H -5.1989837601 -1.8831748907 -0.2128190935 H -5.9113784618 0.3881323635 -0.8344104898 H 2.9266291933 4.5157985438 -0.9457055771 H 2.3301830647 5.0242591461 0.6522655690 H 3.9162794376 4.2486231850 0.5012886470 H -1.4946155147 2.7417521284 -0.5071921857 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF75/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 CONF75 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF75/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 CONF75 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/CONF75/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benomyl CONF75 water 0 1