%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF126/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization mandestrobin CONF126 octanol 0 1 O -1.0462230830 -1.0654730004 0.1786091291 O 1.0301285315 0.4406580722 -1.4158364275 O 3.0933820533 1.5480341265 1.2243478992 N 1.4239366685 2.5438761791 0.0780370980 C 2.2034476391 -0.9726971317 0.1906301984 C 1.1455657581 -1.4035197575 1.0024689622 C 2.1589459468 0.3223601827 -0.5962704017 C -0.1236025537 -0.6172791045 1.1611118217 C 3.3438001542 -1.7609167917 0.0913904811 C 1.2640966207 -2.6103303269 1.6836839458 C -2.0896087360 -0.2745842701 -0.1542254396 C 2.2569045672 1.5341690879 0.3308988661 C -2.8796093807 -0.7363998422 -1.2202568327 C 3.4537400001 -2.9608129495 0.7795852182 C 2.4069200280 -3.3899298253 1.5786777022 C -2.3962245555 0.9176090745 0.4894262309 C -3.4763536832 1.6997633806 0.0744634304 C -3.9487830565 0.0512543278 -1.6147463457 C -4.2489625780 1.2572695351 -0.9878164244 C -2.5703908771 -2.0385117128 -1.8950792477 C -3.7686705140 2.9930657787 0.7761231396 C 1.0402113029 -0.4175381715 -2.5337051461 C 1.3937798205 3.7419287571 0.8822366959 H 3.0731580446 0.3635422281 -1.2100868510 H -0.5408080196 -0.7767308190 2.1607318222 H 0.0595549873 0.4529005032 1.0642358037 H 4.1621474736 -1.4304299376 -0.5372021242 H 0.4481043467 -2.9402894731 2.3161814339 H 4.3528336172 -3.5564368646 0.6880560341 H 2.4773911367 -4.3243848915 2.1202279096 H -1.8099347930 1.2622419780 1.3322844427 H -4.5675670016 -0.2857856961 -2.4386020706 H -5.0917723398 1.8455093560 -1.3299361398 H -1.5624598656 -2.0577760127 -2.3145037804 H -3.2683130491 -2.2226512441 -2.7111969414 H -2.6416185795 -2.8828649695 -1.2060387844 H 0.7371756751 2.4283822826 -0.6499522596 H -3.8837856503 2.8485519852 1.8518685945 H -2.9580346009 3.7117790309 0.6378569298 H -4.6831078012 3.4532968008 0.4032015482 H 1.0176955366 -1.4744067040 -2.2515813107 H 0.1517416644 -0.1955560909 -3.1228069208 H 1.9228800201 -0.2498184427 -3.1610675495 H 0.7422437966 4.4661128774 0.3995890613 H 1.0080090997 3.5507774797 1.8856632005 H 2.3855830095 4.1839570847 0.9743066551 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF126/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 mandestrobin CONF126 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF126/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 mandestrobin CONF126 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/octanol/CONF126/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point mandestrobin CONF126 octanol 0 1