%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RS CONF37 gas 0 1 Cl 1.6589353465 1.9464537396 1.8246409810 Cl 4.5447601277 -0.5687559109 -1.8772670890 O -1.5881136902 -0.9477489386 0.6320019148 O -0.6649464518 0.1714449504 2.3259440440 N -1.5544625085 1.4740971482 -0.9570360350 N -0.6651296044 2.1501744632 -1.6909961153 N -2.1113659509 1.0661287889 -3.0172624769 C -0.7557992178 0.1405867667 0.9392793422 C -1.6487000751 -1.8253694400 1.7519434603 C -0.6729213594 -1.1762276293 2.7373669311 C -3.0716513186 -1.9097983603 2.2797935624 C -1.4474193113 1.4264419829 0.4748081785 C 0.6035360353 -0.0390159630 0.2683277151 C -4.1175867269 -2.3048634409 1.2418106776 C 1.7178716596 0.7304319639 0.5969626466 C 0.7494003587 -0.9641429875 -0.7596621651 C -3.8706208501 -3.6610028413 0.5950675063 C 2.9308258533 0.5689825336 -0.0539206684 C 1.9476969031 -1.1401922716 -1.4288670952 C -2.4062663195 0.8256772339 -1.7663755361 C 3.0367866659 -0.3695591164 -1.0646175141 C -1.0375862548 1.8788650938 -2.9166564235 H -1.2962313620 -2.8153354964 1.4449686167 H -1.0068015190 -1.2229266401 3.7741517268 H 0.3275770662 -1.6196616369 2.6713463902 H -3.3428672246 -0.9465556000 2.7238132014 H -3.0802507912 -2.6388135203 3.0972868705 H -0.8877183284 2.3020085260 0.7953054617 H -2.4418063018 1.4698915635 0.9220107285 H -4.1754013380 -1.5348933677 0.4692403836 H -5.0949024938 -2.3106104056 1.7301356916 H -0.1020867438 -1.5601615569 -1.0545112969 H -2.9674771873 -3.6654363317 -0.0160623399 H -3.7694030352 -4.4486826103 1.3442254554 H -4.6981686659 -3.9374494838 -0.0578721418 H 3.7798736402 1.1771981228 0.2230154570 H 2.0285789368 -1.8648515215 -2.2263906647 H -3.2110501681 0.2061662560 -1.4030872725 H -0.5203272344 2.2860476639 -3.7709626268 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF37 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RS CONF37 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RS CONF37 gas 0 1