%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization oxycarborxin CONF3 water 0 1 S -1.6249740026 1.2789277519 -0.3098054106 O -3.5570373185 -0.9983268923 0.4445546795 O -1.2788595942 2.0727329440 0.8746395044 O -0.9880570444 1.6603680197 -1.5692431954 O 0.3826502543 -1.7688395780 -1.0262939391 N 1.0251027803 -0.0703035718 0.3435659449 C -3.3914033006 1.2433657603 -0.4854392691 C -1.2979630113 -0.4226641520 -0.0236611089 C -3.9463167369 0.3634385465 0.6060328690 C -2.2871791333 -1.3156751297 0.2340717641 C 0.1075859799 -0.8350327550 -0.2936982364 C -2.0747580331 -2.7898211879 0.3054188678 C 2.4193619299 -0.0611316543 0.1805328272 C 3.0851950279 1.0947635789 0.5911125962 C 3.1549773372 -1.1295923126 -0.3291324081 C 4.4622001419 1.1869031013 0.4901085518 C 4.5360918435 -1.0204946816 -0.4303488058 C 5.1984475226 0.1287058882 -0.0267520047 H -3.6359416763 0.8743834341 -1.4816696959 H -3.7547149414 2.2664073276 -0.3794504728 H -3.6345431933 0.7070176480 1.5953573361 H -5.0321840305 0.3713469494 0.5710924706 H -2.8374326796 -3.2435090364 0.9349045813 H -1.0984468820 -3.0466256918 0.7058793331 H -2.1536535171 -3.2270918898 -0.6905091610 H 0.6748510673 0.6309695738 0.9808698740 H 2.5195227905 1.9291044179 0.9890921941 H 2.6758123514 -2.0451519493 -0.6347734971 H 4.9580298043 2.0923983552 0.8135740918 H 5.0973105188 -1.8570490394 -0.8255394760 H 6.2746421239 0.1982558536 -0.1091304565 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction oxycarborxin CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/water/CONF3/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 oxycarborxin CONF3 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point oxycarborxin CONF3 water 0 1