%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF200/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF200 water 0 1 Cl 0.7315745043 -0.9629698904 -2.1242197490 Cl 5.6213272845 -0.5781482547 -0.0468695163 O -1.0900058600 -0.5483090430 0.1546216236 O -0.6117819149 0.9313296902 1.7437602443 N -2.0912407421 1.9393582195 -0.5213413810 N -2.7131086551 2.7082007055 0.3763258390 N -4.2049794556 1.6924672404 -0.9590264061 C -0.2992387139 0.5572350983 0.4357941889 C -1.3597268614 -1.2517796026 1.3630761444 C -0.9447738201 -0.2492128548 2.4534190720 C -2.8194171251 -1.6576381388 1.4371653845 C -0.6725124948 1.7127470776 -0.4979389282 C 1.1892363628 0.2399191602 0.2933338117 C -3.2418084131 -2.7868555681 0.5022022071 C 1.7234889996 -0.4277269809 -0.8083277894 C 2.0799347775 0.6545069313 1.2786001373 C -3.2051069612 -2.4676709339 -0.9861312834 C 3.0818007666 -0.6829018092 -0.9212512990 C 3.4400903766 0.4086530228 1.1954072943 C -2.9916800040 1.3293716556 -1.2922988857 C 3.9286716164 -0.2626122997 0.0893242837 C -3.9706194600 2.5295955526 0.0696525872 H -0.7277647199 -2.1457462489 1.4131564629 H -1.7541862613 -0.0147497005 3.1459207549 H -0.0929314174 -0.6171829172 3.0320041129 H -3.4445517569 -0.7714362856 1.2814868841 H -3.0022855219 -1.9851717546 2.4646759034 H -0.3446105508 1.5075651509 -1.5152143829 H -0.1700389391 2.6229686346 -0.1754646671 H -4.2605730154 -3.0762913823 0.7723415509 H -2.6202590390 -3.6646956631 0.7038179392 H 1.7077621457 1.1889761448 2.1410875274 H -2.1939307005 -2.2877938835 -1.3480661006 H -3.6172856881 -3.2970554269 -1.5630569684 H -3.8007890463 -1.5824422297 -1.2156334849 H 3.4692805806 -1.2020842621 -1.7866915832 H 4.1014350714 0.7399857953 1.9834487165 H -2.7184421405 0.6589799112 -2.0910008011 H -4.7579229287 3.0348800636 0.6066229548 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF200/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 CONF200 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF200/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 CONF200 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF200/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 CONF200 water 0 1