%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization trifloxystrobin CONF20 water 0 1 F 4.9040434755 -2.2410326015 0.9070305898 F 3.8155467248 -1.3998511679 2.5583704543 F 2.7748045418 -2.5160449361 1.0463683371 O -1.3861872700 2.0637136844 0.4878728837 O -3.1287285747 1.4623720295 -2.5665411062 O -0.3975282577 -1.1193558756 -1.3745298910 O -4.3872047452 0.9796625461 -0.7852578084 N -0.1142727703 1.5740819346 0.5951394267 N -1.3531194873 -0.2928525700 -1.8295674373 C -2.3461684070 0.0658952178 1.5298999670 C -2.4142857869 -0.6845210568 0.3517356319 C -2.1749153756 1.5618796898 1.5486304647 C 2.0176700830 1.3390507538 -0.2938734830 C -2.4700750225 -0.5906353170 2.7499584073 C 3.5401910568 -0.3702822450 0.4640596059 C 2.2602035784 0.1591650196 0.4064894346 C -2.6012883846 -2.0637420285 0.4213420798 C 0.6501725462 1.8967318633 -0.3729214116 C 3.0822243797 1.9725137734 -0.9322670206 C -2.2842667313 -0.0670401445 -0.9879021376 C -2.6713484386 -1.9606669461 2.8134497798 C -2.7369712106 -2.7020427272 1.6431326826 C 4.6010888469 0.2733988337 -0.1615816648 C 4.3623670488 1.4465714073 -0.8584700629 C 3.7621463013 -1.6307126832 1.2371989787 C 0.2902850876 2.7711893365 -1.5298898533 C -3.3731499477 0.8462475388 -1.4293730521 C -4.1463981991 2.3324733819 -3.0727135638 C 0.6179299713 -1.3006598350 -2.3537574917 H -1.7587350551 1.8703221088 2.5116735271 H -3.1400819470 2.0602259023 1.4415721492 H -2.4006865846 -0.0163330451 3.6660917913 H 1.4342020637 -0.3487355729 0.8863110225 H -2.6586227012 -2.6427949353 -0.4916772528 H 2.9207815094 2.8876882491 -1.4863059807 H -2.7667756920 -2.4476429098 3.7748840323 H -2.8880094973 -3.7725911918 1.6789078484 H 5.6043364150 -0.1274476320 -0.1212714223 H 5.1808302374 1.9526337985 -1.3515468113 H -0.7794214773 2.8057325011 -1.7134521604 H 0.6247320990 3.7945095121 -1.3467863398 H 0.7811250427 2.4282215130 -2.4386146906 H -5.0653068638 1.7863895860 -3.2824939901 H -4.3536730885 3.1455715144 -2.3780075245 H -3.7517341264 2.7421189304 -3.9971350488 H 1.3685195188 -1.9370279306 -1.8903883662 H 0.2266848963 -1.7966863774 -3.2437115740 H 1.0758749351 -0.3515752441 -2.6367248574 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction trifloxystrobin CONF20 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF20/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 trifloxystrobin CONF20 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point trifloxystrobin CONF20 water 0 1