%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF30 gas 0 1 Cl -0.7166728147 -0.5818305019 2.4403057888 Cl 1.7902142653 -4.2009809030 -0.5542834610 O -1.7725152881 1.4136126582 0.5170520081 O -0.5606867386 1.9249819786 -1.3063210863 N 1.7906395588 2.1967979091 0.4904537738 N 2.2677705321 2.9388057829 -0.5127833248 N 3.8677380163 1.5880972936 0.2924680261 C -0.4853898093 1.3754158738 -0.0221458873 C -2.7013787240 1.5735036624 -0.5439298975 C -1.8756559467 2.3800942877 -1.5380332382 C -3.2076096058 0.2481344969 -1.0935108362 C 0.4091181741 2.2490348973 0.8772472694 C 0.0659047198 -0.0440125623 -0.1290890060 C -3.8936154200 -0.6256704382 -0.0510570712 C -0.0024266683 -0.9692513589 0.9096637780 C 0.7184912896 -0.4429546087 -1.2923304449 C -4.3885718031 -1.9388724568 -0.6388950702 C 0.5184157479 -2.2488244615 0.7844581746 C 1.2553487128 -1.7092502609 -1.4377275240 C 2.7585248426 1.3910690020 0.9545598916 C 1.1427020304 -2.6117914288 -0.3949721532 C 3.5143667098 2.5439706061 -0.5928595766 H -3.5403823052 2.1516033328 -0.1463641545 H -2.1393001414 2.1876943833 -2.5794214996 H -1.9562792847 3.4573188407 -1.3542379367 H -2.3860629178 -0.3063205090 -1.5590628734 H -3.9150341854 0.4736344573 -1.8991256844 H 0.3261883747 1.9190042631 1.9120947001 H 0.0704918286 3.2834978490 0.8244587305 H -4.7346714250 -0.0778195295 0.3850855380 H -3.2049770408 -0.8280719580 0.7707665857 H 0.8128110744 0.2589405681 -2.1078571048 H -5.0986026212 -1.7720750505 -1.4507708799 H -3.5619939662 -2.5266932671 -1.0413037341 H -4.8878467064 -2.5483288444 0.1141297266 H 0.4392703223 -2.9491873759 1.6036083047 H 1.7592014395 -1.9869985415 -2.3524495719 H 2.6065512970 0.6944701801 1.7651729849 H 4.1977129128 2.9651302974 -1.3134793220 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF30 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RR CONF30 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF30 gas 0 1