%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RS CONF12 gas 0 1 Cl 0.5000697560 -1.3312702236 -2.3292361789 Cl 4.8535785161 0.4595321799 0.1624604960 O -1.6373774149 -1.2963114087 -0.2822294350 O -1.6954642744 0.3057952109 1.2523603445 N -1.2683356284 2.2804608418 -0.8518650395 N -0.2502046589 2.7481268056 -1.5807794303 N -0.8499193680 4.2449374900 -0.0233977700 C -1.1700952085 -0.0197016472 -0.0070820006 C -1.6050252513 -2.0080661199 0.9403505173 C -1.8484323587 -0.8984733970 1.9794824725 C -2.6437469358 -3.1091655627 0.9253222456 C -1.7581922110 0.9432347915 -1.0411128473 C 0.3552855045 0.0546568514 0.0227238540 C -2.5976381004 -3.9687672245 2.1833605642 C 1.1641192183 -0.4924330390 -0.9710923844 C 0.9886366292 0.7501694089 1.0474181805 C -3.6225193655 -5.0931020333 2.1546273779 C 2.5447769817 -0.3761436275 -0.9309999510 C 2.3642671715 0.8858432490 1.1070296813 C -1.6086239881 3.1848509548 0.0793833279 C 3.1361151988 0.3126747740 0.1127940747 C -0.0351154506 3.9265480725 -1.0520168492 H -0.6079554440 -2.4471107510 1.0864655014 H -2.8611452106 -0.9309465350 2.3916265701 H -1.1379843950 -0.9515984945 2.8090508352 H -2.4771359004 -3.7392427546 0.0475361626 H -3.6378760234 -2.6655022261 0.8095448234 H -2.8459342487 0.9292040311 -0.9580396441 H -1.4854301091 0.6307171559 -2.0464884605 H -2.7682743172 -3.3490981962 3.0695003824 H -1.5952218522 -4.3911675715 2.2999720937 H 0.3885979883 1.2125622874 1.8181603420 H -4.6375914670 -4.7021106666 2.0721897355 H -3.4564159912 -5.7563008958 1.3046773843 H -3.5751080643 -5.6983692559 3.0593826204 H 3.1485389076 -0.8126978788 -1.7135440770 H 2.8261889928 1.4358832792 1.9143997014 H -2.4018028773 3.0274025417 0.7929996805 H 0.7345567015 4.5839752304 -1.4241487979 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF12 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF12/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 CONF12 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RS CONF12 gas 0 1