%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF42/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization cumyluron CONF42 water 0 1 Cl -2.1416711385 -0.7568483579 2.9285927777 O 1.0918245354 -1.6082021356 -0.9357428014 N 2.0724995149 -0.5920343159 0.8442794352 N 0.3256565401 -2.0564196013 1.1541336197 C 2.8752510074 0.3539760394 0.0676624634 C 1.9765278367 1.1643335334 -0.8667933114 C 4.0018939944 -0.3765929126 -0.6603261249 C 3.5038115810 1.3187004277 1.0765911094 C 2.3376962285 1.4618726653 -2.1760441719 C 0.7613616401 1.6610979083 -0.3910845311 C 1.1573242721 -1.4131976299 0.2763437190 C -0.9754979201 -2.4925542585 0.6816988992 C 1.5074040740 2.2230571857 -2.9920335179 C -0.0695562511 2.4180271118 -1.2017662312 C 0.2988208095 2.7013152524 -2.5115656019 C -1.8732182233 -1.3439902317 0.2919752624 C -2.4233090504 -0.4781040998 1.2345887943 C -2.1427992192 -1.0775097749 -1.0480347981 C -3.2040686427 0.6086938144 0.8748696878 C -2.9251491270 0.0016605620 -1.4315211109 C -3.4515453171 0.8493892954 -0.4683537681 H 4.6927726666 0.3277183374 -1.1235030350 H 3.6382676089 -1.0490991869 -1.4354789476 H 4.1504572582 0.7839051783 1.7748899234 H 2.7435773235 1.8493645698 1.6521624546 H 4.1101010034 2.0598925734 0.5575814039 H 1.9514195887 -0.3664748543 1.8207428314 H 3.2698691850 1.0968883876 -2.5857127952 H 0.4470854121 1.4485668935 0.6244193571 H 0.3321300677 -1.7144589040 2.1041259376 H -1.4297091386 -3.0874691529 1.4729411951 H -0.8520175244 -3.1613324185 -0.1676993623 H 1.8085675435 2.4323966518 -4.0105674890 H -1.0084670189 2.7867111982 -0.8090099560 H -0.3508485140 3.2876413206 -3.1482527726 H -1.7322239437 -1.7365844592 -1.8023614757 H -3.6178276559 1.2590290148 1.6337065456 H -3.1154108307 0.1840897715 -2.4805841021 H -4.0593731602 1.6972691826 -0.7544500294 H 4.5732173302 -0.9645500305 0.0578642050 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF42/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction cumyluron CONF42 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF42/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 cumyluron CONF42 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/cumyluron/gaussian/water/CONF42/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point cumyluron CONF42 water 0 1