%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF24 gas 0 1 Cl -0.7353647544 -0.4714051040 2.3113912320 Cl 1.9157222090 -4.0800830594 -0.5705327313 O -1.8132233745 1.4452365931 0.3076454067 O -0.6001621827 1.9951890226 -1.4680470100 N 1.7402904390 2.1895029599 0.5172563494 N 2.3720749909 2.6326230870 -0.5726475702 N 3.7774152932 1.4618361242 0.7264281825 C -0.5106007999 1.4480009908 -0.1897268509 C -2.7098765558 1.2811992688 -0.7815011638 C -1.8243730627 1.5535655228 -2.0113139494 C -3.3529234781 -0.0942243130 -0.8012558191 C 0.3293900578 2.3766356588 0.6990972357 C 0.0896850028 0.0416401385 -0.2472193993 C -4.2100536708 -0.3946597970 0.4207148593 C 0.0120137169 -0.8724197126 0.8009000022 C 0.7998304454 -0.3498322951 -1.3782137483 C -4.8267558329 -1.7844077627 0.3635246707 C 0.5656683334 -2.1401013258 0.7079772312 C 1.3663165490 -1.6066811539 -1.4943966418 C 2.5920426640 1.4825708549 1.2761751471 C 1.2331244517 -2.5024079166 -0.4485228792 C 3.5888943884 2.1762376867 -0.4032650590 H -3.4863340576 2.0459798231 -0.6738462712 H -1.6915505329 0.6441906477 -2.6111182613 H -2.2166737160 2.3367608075 -2.6602731244 H -2.5741091982 -0.8569888433 -0.9083916003 H -3.9696059471 -0.1615835384 -1.7053153360 H 0.0933204139 2.1784150555 1.7432573540 H 0.0692072088 3.4116860991 0.4791115353 H -5.0020423146 0.3559884520 0.5052444588 H -3.6018592220 -0.3012090465 1.3219997584 H 0.9200047780 0.3550396230 -2.1887446163 H -5.4389594114 -1.9842441546 1.2427839135 H -5.4632356135 -1.9049815827 -0.5148063178 H -4.0560959514 -2.5555169763 0.3186335434 H 0.4824079358 -2.8315809458 1.5342442114 H 1.9105809546 -1.8816574114 -2.3865359418 H 2.3042853616 1.0146244636 2.2056595571 H 4.3733396523 2.3728240410 -1.1171406227 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF24 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF24/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 CONF24 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF24/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF24 gas 0 1