%chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flusilazole CONF3 water 0 1 Si -0.6598929839 0.4632190597 0.7809893985 F 4.8733130211 -0.2611878649 -1.3891010907 F -3.6864597796 -4.7047530073 0.9982582145 N -0.5344127436 2.5794680744 -0.9750178055 N -0.0523150791 3.5125961713 -0.1533805076 N 1.0547634403 3.5450825917 -2.1039785925 C -1.4901660854 1.5931502091 -0.5203863987 C 1.0824736133 0.1881610929 0.1500512073 C -1.6021508440 -1.1584305429 0.8135086320 C -0.6516658760 1.2639666401 2.4717115401 C 2.1680637407 0.8717056086 0.6995251784 C -2.9692363011 -1.2074397549 0.5317420472 C 1.3216231581 -0.6457467329 -0.9452385268 C -0.9656147197 -2.3523120795 1.1608803899 C 3.4507933588 0.7287643105 0.1894989001 C -3.6831032011 -2.3958064524 0.5911930219 C 2.5940148888 -0.8064323131 -1.4725526491 C -1.6566951822 -3.5533049879 1.2267543044 C 0.1439529722 2.5976239631 -2.1181468982 C 3.6361119558 -0.1110848238 -0.8899655613 C -3.0075695864 -3.5487647314 0.9391695021 C 0.8912779149 4.0635303558 -0.8769691584 H -1.7983402624 1.0112971415 -1.3900629845 H -2.3806918718 2.1001923452 -0.1470250343 H -0.1567081285 0.6266885992 3.2071784284 H -0.1484679124 2.2313654279 2.4676089641 H -1.6731261497 1.4299772978 2.8177051168 H 2.0286964303 1.5296026755 1.5479743438 H -3.5084847750 -0.3085790265 0.2570988933 H 0.5065260639 -1.1933893478 -1.4040867328 H 0.0943849252 -2.3618355670 1.3845683104 H 4.2874428817 1.2591156217 0.6246424967 H -4.7416140638 -2.4227650100 0.3694025631 H 2.7715326320 -1.4583581744 -2.3174494530 H -1.1539196245 -4.4728644142 1.4950801987 H -0.0656067826 1.9233043139 -2.9327567939 H 1.4790075645 4.8859043684 -0.5010252267 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flusilazole CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF3/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 flusilazole CONF3 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flusilazole CONF3 water 0 1