%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization sedaxane_trans CONF1 water 0 1 F 1.0802445405 -1.2938864866 2.5685092385 F 0.9085095594 0.8338746786 2.1282257131 O 0.2540371333 -2.4965707781 -1.3469092426 N -0.5863555306 -0.7772927576 -0.1075295936 N 3.8876378557 -0.5471281447 -0.6415511788 N 3.6371113774 -0.1906181324 0.6100188310 C -1.5337999464 2.2646265752 -0.5863796110 C -0.2496911086 2.9623007187 -0.2955403611 C -2.1973032173 1.4187374258 0.4723585667 C -2.8184413125 2.7103776717 0.0360778877 C 1.0214696590 2.4795621195 -0.9275780738 C 0.4122675682 3.7793879290 -1.3620569707 C -2.7984553913 0.1045206624 0.1157857919 C -1.9688597582 -0.9920245208 -0.1812391177 C -4.1750855092 -0.0730890900 0.0892460006 C -2.5338371526 -2.2264629654 -0.4960548920 C -4.7420132220 -1.2987586764 -0.2301916020 C -3.9138823716 -2.3703711356 -0.5206044889 C 0.4189155580 -1.5121417168 -0.6420272732 C 1.7753308801 -1.0167804712 -0.3455402141 C 2.3620449142 -0.4566988493 0.8091667298 C 2.8132393294 -1.0600628601 -1.2513184862 C 1.7929752289 -0.2116399574 2.1554408068 C 5.2032502686 -0.3691406848 -1.2182975695 H -1.6169811260 1.8797666869 -1.5995014823 H -0.1633356157 3.3399595778 0.7185728944 H -1.7195081225 1.4502173273 1.4501076365 H -3.7171618623 2.6723063028 -0.5669182487 H -2.7877229000 3.5364924319 0.7357035691 H 0.9636614436 1.6429791295 -1.6141444159 H 1.9293958590 2.5073215983 -0.3392044436 H 0.9035033425 4.6995672156 -1.0727622473 H -0.0603014677 3.8148685365 -2.3363193519 H -4.8142200682 0.7686887368 0.3241692803 H -1.9147890877 -3.0807676350 -0.7155617899 H -5.8174507066 -1.4132824380 -0.2469731043 H -0.3186838106 0.1160994544 0.2768557792 H -4.3364188163 -3.3353909916 -0.7674006781 H 2.8429374675 -1.4011034224 -2.2735129162 H 2.5617828951 0.0158060659 2.8931483877 H 5.5867123759 -1.3201329696 -1.5790400428 H 5.1629938597 0.3385265287 -2.0427472304 H 5.8676262953 0.0144350655 -0.4516384465 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction sedaxane_trans CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/water/CONF1/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 sedaxane_trans CONF1 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point sedaxane_trans CONF1 water 0 1