%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization mepronil CONF9 water 0 1 O -2.9687907849 0.5962266093 0.3088384638 O 3.0357225684 -1.9918098433 1.0667658676 N 0.9737402269 -2.2495799688 0.2328776314 C -2.3460387529 1.6655819427 1.0356808044 C -2.2408706460 -0.4452002849 -0.1481374816 C -0.3049781625 -1.8746993854 -0.2146009053 C 1.9921057620 -0.0146665850 0.3241217026 C -0.9629893659 -0.7631940963 0.3050183792 C 1.9403347824 0.5173578512 -0.9685602187 C -1.4651931053 2.4951883216 0.1217752718 C -3.4741158914 2.4800877131 1.6316437760 C 2.0355213347 -1.4856927519 0.5720260271 C -2.8641703821 -1.2550437452 -1.0980688234 C -0.9270604942 -2.6889319592 -1.1539507974 C 2.1272609202 0.8189012594 1.4310668596 C -2.2085452552 -2.3734957056 -1.5794350080 C 2.0108036267 1.9029242886 -1.1034903011 C 1.8277961732 -0.3445984510 -2.1909168523 C 2.1680592006 2.1943499147 1.2753699438 C 2.1143722414 2.7362548034 -0.0004412380 H -1.7488589836 1.2539155007 1.8561222562 H -0.4854094586 -0.1751656255 1.0742561336 H 1.1384910350 -3.2465708529 0.2892924873 H -0.6602385387 1.9128452821 -0.3257725614 H -2.0532741952 2.9426043730 -0.6816477289 H -0.9993216798 3.3012772967 0.6886700249 H -3.0620654501 3.3050071688 2.2121090837 H -4.0927995196 1.8809379609 2.3000853474 H -4.1119322074 2.9043281435 0.8544378839 H -3.8600992498 -1.0090446696 -1.4430356656 H -0.4132912539 -3.5545248983 -1.5512674200 H 2.1817277714 0.3893512235 2.4236065300 H -2.6969605988 -3.0037915479 -2.3105442881 H 1.9846915040 2.3355601113 -2.0962503273 H 2.1147843489 0.2134865545 -3.0808194373 H 2.4646432138 -1.2277895961 -2.1396223780 H 0.8034858076 -0.6902194516 -2.3455913859 H 2.2509678596 2.8354756850 2.1425241268 H 2.1537410789 3.8087390376 -0.1391201749 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction mepronil CONF9 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF9/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 mepronil CONF9 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/mepronil/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point mepronil CONF9 water 0 1