%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF143/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF143 water 0 1 Cl 1.5530843913 2.1655644635 1.1538639779 Cl 5.5628486861 -1.0910743279 -0.1493263259 O -1.0818255905 -1.0064692716 -0.6838903446 O -0.8342263097 0.4459117955 1.0170290980 N -1.9684461467 1.7103877000 -1.2024710900 N -2.9676248675 1.1429451988 -1.8846304470 N -3.7643576279 2.6856860218 -0.4603835732 C -0.3590658235 0.1094720164 -0.2600948232 C -1.7857531713 -1.5676547776 0.4222722675 C -1.9666887358 -0.3552610605 1.3159728160 C -3.0755091350 -2.1924189093 -0.0673224159 C -0.6117297494 1.2380464402 -1.2741293870 C 1.1351451625 -0.1823498428 -0.1897198962 C -3.9763897003 -2.6883004696 1.0605617520 C 2.0507200967 0.6825939224 0.4085333657 C 1.6415509337 -1.3367475040 -0.7770580660 C -3.3719129336 -3.8004593973 1.9049114128 C 3.4103200475 0.4122478449 0.4273624579 C 2.9941937908 -1.6349031507 -0.7696484749 C -2.4606542138 2.6125538721 -0.3527246454 C 3.8691040989 -0.7511652358 -0.1647044403 C -4.0155002705 1.7619183483 -1.4079416319 H -1.1501539609 -2.3129474121 0.9157880047 H -2.8990515542 0.1790040267 1.0950659751 H -1.9539107418 -0.5960116705 2.3788676646 H -2.8415173723 -3.0245603683 -0.7371725284 H -3.6135837041 -1.4472356536 -0.6599175592 H -0.4131341998 0.8789224552 -2.2825387321 H 0.0497571142 2.0832380722 -1.0959423605 H -4.9061196940 -3.0453357380 0.6127931688 H -4.2630658556 -1.8516995182 1.7049874537 H 0.9694135153 -2.0309566516 -1.2600680970 H -3.0738026750 -4.6494203554 1.2866729761 H -2.4911796243 -3.4714011623 2.4583782146 H -4.0919914895 -4.1653032452 2.6378451431 H 4.0971377849 1.1016176143 0.8979960162 H 3.3514451343 -2.5425590570 -1.2347484962 H -1.8385409473 3.1998884161 0.3036613231 H -5.0089457742 1.5437131761 -1.7670027690 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF143/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF143 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF143/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 propiconazole_RS CONF143 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF143/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF143 water 0 1