%chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/gas/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization bromuconazole_cis CONF3 gas 0 1 Br -3.6798217631 0.7562430159 -0.3718224844 Cl 1.6098759920 1.0516894544 2.3223135489 Cl 4.7930491873 3.2621913017 -1.3229441469 O -0.1841061319 -1.0916031222 -1.3057908091 N -0.2001635281 -2.7917089821 0.8711674287 N -1.0742362291 -2.8254611395 1.8835680244 N -1.4853610075 -4.4910905394 0.4415800794 C 0.2557709390 -0.5507081444 -0.0683536577 C -0.9813797670 0.1560220916 0.5299516114 C -1.7972597822 0.4439788549 -0.7157969242 C 0.7771671575 -1.7444432508 0.7570501595 C -1.5498226312 -0.8036457047 -1.5399352453 C 1.4028294261 0.4198078414 -0.3416027938 C 2.0528669310 1.1605521919 0.6475060841 C 1.8632789413 0.5905049167 -1.6457547639 C 3.0900145802 2.0335470334 0.3550579089 C 2.8965611738 1.4539212878 -1.9642658988 C -0.4654787682 -3.7910274342 0.0171263321 C 3.5065449266 2.1769808852 -0.9555900594 C -1.8229467196 -3.8585556695 1.5844458702 H -0.7405423018 1.0567414154 1.0872910325 H -1.5201273711 -0.5158346877 1.2007884281 H -1.4240079264 1.3312452868 -1.2316627688 H 1.0664402295 -1.4458345736 1.7606849690 H 1.6599412268 -2.1505226663 0.2604092626 H -2.1868318975 -1.6309710638 -1.2068484719 H -1.7033933805 -0.6557051587 -2.6097156954 H 1.3975236334 0.0267475575 -2.4399098809 H 3.5646312844 2.5947628144 1.1472681902 H 3.2219759952 1.5597755031 -2.9895399359 H 0.1066276282 -3.9675070352 -0.8798087809 H -2.6395219022 -4.1702803326 2.2162540736 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/gas/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction bromuconazole_cis CONF3 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/gas/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum bromuconazole_cis CONF3 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/gas/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point bromuconazole_cis CONF3 gas 0 1