%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flufenoxystrobin CONF4 water 0 1 Cl -1.3139022816 -0.8433208700 -2.5801726538 F -4.6173108928 -1.4548313230 1.4494113853 F -2.9686062600 -1.8288864495 2.7721878466 F -4.1004267941 -0.0123882412 2.9621864592 O 0.0580014961 1.4245287059 -1.5393460242 O 1.9732726107 -1.6150352201 -2.6557525745 O 0.9626222109 -1.2915566332 1.2255426951 O 2.8854540993 0.4228638094 -2.6817419416 C 1.9738707221 2.0845849501 -0.1163984784 C 2.4725577979 0.7938634628 0.0979418641 C 0.9636646589 2.4510083853 -1.1759785460 C 2.4609806092 3.1375887356 0.6558090734 C 3.4452278630 0.6063630428 1.0822743065 C 2.0147889140 -0.4001608463 -0.6526791270 C -0.8084479653 0.9563164868 -0.6364460076 C 3.4355765884 2.9391024680 1.6192770066 C 3.9314028735 1.6618502657 1.8353215835 C -2.6564717935 -0.1976513090 1.1131267784 C -1.5523410805 -0.1689241655 -1.0102013007 C -1.0156146754 1.4949375012 0.6292048031 C -2.4645283916 -0.7440581000 -0.1511771205 C -1.9308524775 0.9200220676 1.4956979490 C 2.3332607240 -0.4748364288 -2.0761308351 C 1.3150055235 -1.3791364618 -0.0490949796 C -3.5877286293 -0.8658442383 2.0689969761 C 2.1333062486 -1.7153567165 -4.0684566927 C 0.2670779992 -2.4115791593 1.7668846116 H 0.4163587307 3.3470994296 -0.8673340592 H 1.4755297588 2.7042393169 -2.1047066577 H 2.0615316489 4.1329710980 0.4993415051 H 3.8371925923 -0.3897651672 1.2460733464 H 3.7986794567 3.7757092288 2.2014540728 H 4.6909784258 1.4865345747 2.5855555732 H -0.4723157591 2.3691901768 0.9583344166 H -3.0145121173 -1.6171788116 -0.4759896699 H -2.0631365664 1.3640123411 2.4728105991 H 0.9936445967 -2.2686645682 -0.5829461412 H 1.7759526765 -2.7047453032 -4.3396249242 H 3.1774004229 -1.6207649398 -4.3662453501 H 1.5388918214 -0.9662133501 -4.5919615090 H -0.0925263810 -2.1149456118 2.7478290072 H -0.5802045367 -2.6950058605 1.1411316078 H 0.9363049536 -3.2662613988 1.8756927648 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flufenoxystrobin CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF4/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 flufenoxystrobin CONF4 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flufenoxystrobin CONF4 water 0 1