%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_Z CONF9 water 0 1 Cl -0.4234803521 -1.3991347205 -2.6658684631 Cl -4.3359452003 1.1424431729 -0.0241803843 O 0.5042785641 -2.9779402369 0.9519176554 N 1.5418122849 -2.2786345164 0.4108312337 N 3.2593218638 2.1701624649 1.9461873907 C 2.2401578181 -0.2926861978 -0.7047891633 C 1.1813703496 -1.1727605638 -0.1047156477 C -0.2067355683 -0.6563798192 -0.0809507507 C 2.3399607103 0.9968725102 0.0637575504 C -1.0122160238 -0.6707059206 -1.2119661081 C -0.7162331194 -0.0801227557 1.0783207600 C 1.5964013948 2.1191731272 -0.2775304505 C 3.1486196801 1.0845431218 1.1906662670 C -2.2849010496 -0.1222025094 -1.2126717782 C -1.9834738826 0.4741374094 1.1098141449 C -2.7541428679 0.4480994468 -0.0417617367 C 1.6968477497 3.2585337553 0.5041403834 C 2.5399078652 3.2337584431 1.6026168737 C 0.9816875541 -4.1600629184 1.5691195421 H 3.1931778655 -0.8224854140 -0.6938977461 H 1.9969565818 -0.0826867188 -1.7490197660 H -0.1054080204 -0.0501755314 1.9707241914 H 0.9497729384 2.1067992273 -1.1465795529 H 3.7431579589 0.2278675346 1.4915845246 H -2.8940441757 -0.1432955760 -2.1053859559 H -2.3589517785 0.9225475689 2.0184500984 H 1.1348062689 4.1511089241 0.2675065291 H 2.6401397340 4.1100733813 2.2317737123 H 0.1070809462 -4.6580526905 1.9826782266 H 1.6792693777 -3.9421288881 2.3803465812 H 1.4627463802 -4.8285293441 0.8518405238 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrifenox_Z CONF9 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF9/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 pyrifenox_Z CONF9 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_Z CONF9 water 0 1