%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octanol/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization isopyrazam_syn CONF6 octanol 0 1 F 2.8957735949 -1.5125610996 2.1672959427 F 2.2225241889 0.5052981852 2.6399962504 O 0.5194989709 0.2412795548 -1.6212443234 N 0.5647138966 -0.9439092100 0.3045945102 N 4.5236210125 0.9765732588 -0.9714557551 N 4.6130026111 0.6724640199 0.3144633914 C -3.2141232611 1.2761778715 -0.4658753881 C -1.9286533437 1.0127547210 0.3539110015 C -4.0470252266 0.2403688089 0.3227476619 C -2.4358294059 1.3113887368 1.7859800610 C -3.8936149190 0.7886548865 1.7624103843 C -1.8378388317 -0.4876246135 0.2524455608 C -3.1522260931 -0.9663170247 0.2432271515 C -3.1079836397 1.0942159387 -1.9779256464 C -0.7780528121 -1.3755726666 0.2592789041 C -3.4288767866 -2.3182415965 0.2546210521 C -2.2632760806 2.2072216294 -2.5904629935 C -4.4873551261 1.0628138006 -2.6276387156 C -1.0514344494 -2.7469059322 0.2522497975 C -2.3570706489 -3.2106587114 0.2570660741 C 1.1291582951 -0.1566467398 -0.6408882217 C 2.5425102823 0.2132730769 -0.4444316360 C 3.4311978554 0.2035945044 0.6565666312 C 3.3084505383 0.7328270548 -1.4689935608 C 3.2443633281 -0.1896606655 2.0743276148 C 5.6471216689 1.5767460477 -1.6528638277 H -3.5907604776 2.2885095825 -0.2693004240 H -1.0417735923 1.5738609025 0.0722427952 H -5.0802563391 0.0845617326 0.0153973881 H -2.4040385574 2.3857165360 1.9760591876 H -1.8210863885 0.8312403819 2.5480576146 H -4.0867541812 0.0242178226 2.5159018593 H -4.6064496394 1.5974072552 1.9336315607 H -2.6097052566 0.1423119636 -2.1891892503 H -4.4483743163 -2.6842322936 0.2613765951 H -2.1638686002 2.0745670172 -3.6698707582 H -2.7182388547 3.1874234798 -2.4232115368 H -1.2558900832 2.2317707602 -2.1754842829 H -5.0797881515 0.2073059987 -2.2991515850 H -5.0573271868 1.9673165027 -2.3973943587 H -4.4067683694 0.9972244621 -3.7147663466 H -0.2294591285 -3.4526941841 0.2373559097 H -2.5407382543 -4.2774349832 0.2523464244 H 1.1708345032 -1.4377029288 0.9398661480 H 3.0613063961 0.9278240867 -2.4997331669 H 4.1509940480 -0.0365537806 2.6595851870 H 5.7159167950 2.6359162725 -1.4138033397 H 6.5622881526 1.0783352138 -1.3482926286 H 5.5197327693 1.4603941522 -2.7243199799 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octanol/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction isopyrazam_syn CONF6 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octanol/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum isopyrazam_syn CONF6 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octanol/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point isopyrazam_syn CONF6 octanol 0 1