%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ferimzone_E CONF13 water 0 1 N -0.2125505468 1.2967095223 0.6085683809 N 0.2892619800 0.1436126555 0.1379177921 N 1.9377440981 -1.1946176737 -0.6457487249 N 2.4138966768 1.0540847579 -0.0291495789 C -2.4063366088 0.2196739995 0.7321431281 C -3.0741105920 -0.0041141761 -0.4781457661 C -1.4580992139 1.3576612575 0.8793173084 C -2.6363006604 -0.6117831222 1.8245294684 C -3.9731090991 -1.0649575240 -0.5498770602 C -2.8511547422 0.8890061531 -1.6621312254 C -3.5347701078 -1.6648226887 1.7350145668 C -4.2068627000 -1.8879972837 0.5427622430 C -2.0154453436 2.6393445875 1.3997506031 C 3.2104353165 -1.3762702961 -0.9749437220 C 3.6895166867 0.8649069669 -0.3578432933 C 1.6062779054 0.0127353189 -0.1856772664 C 4.1418115082 -0.3542348226 -0.8393020456 C 3.6229233110 -2.7170986620 -1.4859664655 C 4.6269738387 2.0159357902 -0.1977779957 H -2.1089351316 -0.4298062102 2.7532670504 H -4.4968089596 -1.2489758428 -1.4801892091 H -3.2494152529 1.8891449160 -1.4850995087 H -1.7934941220 1.0035262378 -1.8969492758 H -3.3430851398 0.4934875543 -2.5482326527 H -3.7045577694 -2.3062226680 2.5895729517 H -4.9088556376 -2.7072744370 0.4579780228 H -2.8168119162 3.0024950841 0.7518094135 H -2.4553577196 2.4940260972 2.3889530098 H -1.2488367341 3.4094391626 1.4693873798 H 5.1801165509 -0.5031734772 -1.1030053587 H -0.3035078358 -0.6683491214 0.0058952934 H 4.3650733272 -3.1668644614 -0.8247206912 H 2.7757380644 -3.3943227363 -1.5635256558 H 4.0881262047 -2.6276859014 -2.4683333554 H 5.4776745399 1.7383087402 0.4253903875 H 5.0294572508 2.3192125364 -1.1654773371 H 4.1315450342 2.8732404650 0.2517581372 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ferimzone_E CONF13 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF13/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 ferimzone_E CONF13 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ferimzone_E CONF13 water 0 1