%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF16 gas 0 1 Cl -0.4735496594 -0.5253114505 2.6940831289 Cl 1.8697263941 -4.2065116515 -0.3578885107 O -1.7516506085 1.3677656195 0.8240426400 O -0.7669500497 1.8222056014 -1.1412885557 N 1.7468564039 2.2164377961 0.2720255282 N 2.7251940829 1.4515995891 0.7668236255 N 3.3917184948 2.4433331347 -1.1300495460 C -0.5353863188 1.3136098903 0.1494543738 C -2.7964544183 1.3717490227 -0.1320294357 C -2.1403499408 2.1216945186 -1.2877718107 C -3.2857391619 -0.0273019254 -0.4835101990 C 0.4469790758 2.2398581723 0.8835277541 C 0.0297518192 -0.0984489897 0.0397327636 C -4.5891233472 -0.0060867480 -1.2740700261 C 0.1064454271 -0.9669688506 1.1258374566 C 0.5585146741 -0.5407527782 -1.1685715633 C -5.0842216045 -1.4046691748 -1.6117903180 C 0.6636228105 -2.2309373792 1.0087716868 C 1.1269993032 -1.7942117701 -1.3085446087 C 2.1601725699 2.7951962807 -0.8660390697 C 1.1711605325 -2.6362045412 -0.2120624719 C 3.6898726258 1.6193911721 -0.1026317567 H -3.6211079433 1.9446088421 0.3017537527 H -2.4784227066 1.7867155396 -2.2704321204 H -2.3083202038 3.2018278772 -1.2174863089 H -3.4303381419 -0.5839059853 0.4464808728 H -2.5206508219 -0.5684049553 -1.0491210125 H 0.5641341124 1.9326257829 1.9203983864 H 0.0498538081 3.2565434858 0.8709199180 H -4.4600181835 0.5625732261 -2.2005162211 H -5.3555468419 0.5243729321 -0.7003658674 H 0.5318762174 0.1140520103 -2.0271914872 H -5.2639254551 -1.9879451066 -0.7078350141 H -6.0165304770 -1.3725135235 -2.1750372585 H -4.3537093586 -1.9484226339 -2.2122526527 H 0.7061989297 -2.8859578584 1.8669917610 H 1.5338826295 -2.1076617795 -2.2592912558 H 1.5403115787 3.4540368762 -1.4529771396 H 4.6465836874 1.1343524462 0.0098116345 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF16 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF16/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 CONF16 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF16 gas 0 1