%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/octanol/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization flutianil CONF10 octanol 0 1 S -0.5129254525 2.8273075846 1.2693043538 S 0.9092910136 2.1224140384 -1.4046862923 F 3.7100050044 2.4178585447 -1.8436200529 F 1.9422254954 -2.0364624350 2.0727359621 F 1.8356859465 -3.0785839392 0.1963742917 F 3.6964171068 -2.9897065315 1.2717520982 O -1.8332998075 -1.4361292668 0.9836967204 N -2.3732726408 1.1669552713 0.6740127139 N -1.3706099006 -0.3712066579 -2.7456263250 C -2.9114143692 1.8595722036 1.8420006614 C -1.7132775147 2.4188296974 2.5779164342 C -1.2168361062 1.6371350116 0.1997128770 C -3.1620678426 0.2030293240 -0.0008662958 C -2.8694479868 -1.1542372339 0.1814630728 C -0.5837806231 1.3130830375 -0.9824294742 C -4.2075242608 0.6009033835 -0.8157776234 C -3.6400830528 -2.1011403320 -0.4862993104 C -4.9747208180 -0.3458789598 -1.4770870070 C -4.6797147859 -1.6898380894 -1.3093652909 C 2.1521175357 0.9852009580 -0.8574049406 C 1.8992129992 -0.1816156644 -0.1577654509 C 2.9510177437 -1.0136541660 0.2156435141 C 3.4725767252 1.2928942537 -1.1597770417 C -1.0653605947 0.3867533456 -1.9262661960 C 4.2615950516 -0.6794861764 -0.0884569082 C 4.5248587549 0.4918117432 -0.7839559944 C 2.6164961007 -2.2790865976 0.9389221273 C -1.5001921652 -2.7959140384 1.2012555280 H -3.4660976268 1.1562012918 2.4611209744 H -3.5914658146 2.6538221483 1.5226024178 H -1.9584999116 3.3185996724 3.1378716496 H -1.2704501374 1.6873196666 3.2525936252 H -4.4073979854 1.6578497911 -0.9415793279 H -3.4380439397 -3.1586079327 -0.3836298720 H -5.7867220470 -0.0363319284 -2.1206573597 H -5.2649534239 -2.4402037055 -1.8251030433 H 0.8755394740 -0.4403515040 0.0884781163 H 5.0894839504 -1.3112861018 0.1998858508 H 5.5390821591 0.7738639058 -1.0343579694 H -1.1818578395 -3.2885756754 0.2798902827 H -2.3343209070 -3.3528312856 1.6350356574 H -0.6780698265 -2.8002491557 1.9110820290 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/octanol/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction flutianil CONF10 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/octanol/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum flutianil CONF10 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/octanol/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point flutianil CONF10 octanol 0 1