%chk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benzobicyclon CONF22 water 0 1 Cl 0.5185111369 -3.0028345399 -1.7227608689 S -3.5334428502 0.5108000409 0.2867322632 S 4.0336070223 -1.0844781834 1.8209338466 O 0.1542332271 1.9416046290 -2.9564702034 O -1.4317787395 -0.9906248192 -2.2485939922 O 4.9440274712 -1.9990056389 1.1341087737 O 4.5425563345 0.2100758676 2.2695351677 C -3.2595619725 2.8830396224 -0.9668425184 C -1.4624583446 3.5917594871 -2.2940899493 C -2.9797141825 3.4295257852 -2.3595493251 C -2.4753093053 3.8586933039 -0.0653395482 C -1.2323009861 4.2270184770 -0.8965964862 C -2.6406742902 1.5176773756 -0.8217163860 C -0.8474699305 2.2225319187 -2.3145660004 C -1.4996702539 1.2106110355 -1.4754160315 C -0.8946755919 -0.1589180178 -1.5545135349 C 0.3641028182 -0.4163988661 -0.8008134518 C -2.3561776044 -0.6169976639 0.9839297379 C 1.0323592570 -1.6470175585 -0.7951012847 C 0.8873090586 0.6113397872 -0.0161656200 C -1.4630291398 -0.1516972442 1.9444388506 C -2.3899888989 -1.9652738024 0.6443182714 C 2.1647927151 -1.8383442630 -0.0185542741 C 2.0122035478 0.4411437692 0.7668559493 C 2.6307521020 -0.7955759138 0.7621069201 C -0.5720118828 -1.0344266260 2.5347254256 C -1.5010009975 -2.8431869936 1.2463770067 C -0.5870646279 -2.3777091006 2.1830833675 C 3.3206053300 -1.9298714517 3.2072191655 H -4.3210737618 2.8504447197 -0.7159507580 H -1.0414129336 4.1900588346 -3.1014308610 H -3.3157795560 2.7692403439 -3.1605690341 H -3.4648470822 4.3979326025 -2.4915632186 H -2.2295774836 3.4241534281 0.9039413216 H -3.0937674165 4.7370218623 0.1210536514 H -1.1407379144 5.3071809275 -1.0047523782 H -0.3064472948 3.8775737676 -0.4376472129 H 0.3828453231 1.5675651499 0.0185136981 H -1.4541451556 0.8961368351 2.2164258293 H -3.0954006659 -2.3253429959 -0.0928227054 H 2.6609365335 -2.7997742034 -0.0263657381 H 2.3749375661 1.2573362875 1.3748950059 H 0.1349667459 -0.6712187873 3.2691392081 H -1.5180782604 -3.8901126432 0.9758105639 H 0.1117348313 -3.0636695098 2.6442140639 H 2.8711556426 -2.8631909776 2.8737522559 H 4.1263839694 -2.1382578478 3.9121095631 H 2.5719412609 -1.2947718854 3.6768353913 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/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 benzobicyclon CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/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 benzobicyclon CONF22 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/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 benzobicyclon CONF22 water 0 1