%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF119/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization azoxystrobin_E CONF119 water 0 1 O -1.5661732218 0.9186752640 1.1795130274 O 2.4473366889 -1.4719274188 0.4738853446 O -1.0771916308 0.3212109150 -1.7670783537 O -5.3690519397 1.6792225821 -0.6647300450 O -1.7279114738 2.3334030121 -2.4846451689 N 0.4234052834 1.8615820129 1.4938170840 N 2.4699488559 0.7218801705 1.1660642665 N 3.4779677999 0.1910825274 -2.4735045255 C -3.2363465315 -0.1050519218 -0.1601066904 C -2.4162426873 -0.1503163343 0.9641644533 C -3.1711162513 1.0311185222 -1.1015725960 C -4.1486075804 -1.1445821151 -0.3346540855 C -2.4933060743 -1.1749614769 1.8923501862 C -4.2315866485 -2.1856964331 0.5767744549 C -3.4053993964 -2.1997369259 1.6920067572 C -0.2346911176 0.7574922033 1.1644245918 C -1.9449689710 1.3205631126 -1.8499245467 C -4.2265530850 1.8412918914 -1.3084937643 C 0.4036256295 -0.4218909820 0.8232520508 C 1.7863655044 -0.3546928022 0.8358042622 C 3.8183924918 -1.5168410995 0.5546335285 C 4.5952592155 -0.9986474037 -0.4806311239 C 4.4129715158 -2.1553156587 1.6237483004 C 5.9827389293 -1.1282142257 -0.4384527267 C 5.7949601629 -2.2832964202 1.6562830123 C 6.5789215598 -1.7719244582 0.6313029534 C 1.7381405301 1.7817129222 1.4781417714 C 0.2092629942 0.4947833066 -2.3590435737 C -6.4326170164 2.5583143030 -1.0300915457 C 3.9706262037 -0.3406704786 -1.5764537955 H -4.7915167488 -1.1402150991 -1.2053328035 H -1.8536772580 -1.1690538462 2.7661469539 H -4.9445604178 -2.9833932022 0.4179688648 H -3.4713249841 -3.0044079014 2.4117419739 H -4.1675721397 2.6640820333 -2.0169929245 H -0.1121469901 -1.3283727415 0.5426472370 H 3.7998833865 -2.5587300757 2.4185448296 H 6.5805328730 -0.7245717664 -1.2438993795 H 6.2599413079 -2.7893573345 2.4912062172 H 7.6541975243 -1.8771417902 0.6632513689 H 2.2815871721 2.6776441137 1.7507144875 H 0.7368242043 -0.4395552012 -2.1962393477 H 0.1371692939 0.6808074712 -3.4307026629 H 0.7589281664 1.3077550229 -1.8842256467 H -6.1507909070 3.6005773835 -0.8757257118 H -7.2736804864 2.3164754987 -0.3865345811 H -6.7229226483 2.4089469147 -2.0704769667 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF119/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction azoxystrobin_E CONF119 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF119/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 azoxystrobin_E CONF119 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF119/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point azoxystrobin_E CONF119 water 0 1