%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF29/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF29 water 0 1 Cl 4.9767863519 2.9846837447 1.4426756265 O -2.5396627358 -1.6353273342 0.9640130652 N -1.0151163218 -2.7660259185 -1.1064455928 N 0.2923437130 -2.6236796142 -1.3439003189 N -0.1151701696 -4.6187956868 -0.4061495299 C -2.1563200748 -0.8030530209 -0.1195115463 C -3.2949998808 0.2523910212 -0.3209359916 C -0.9248906037 0.0133396728 0.3277819021 C -2.8373910685 1.4582095886 0.5462548824 C -1.5679067604 1.0236154544 1.2806942134 C -1.9644548126 -1.7017355897 -1.3480385206 C -0.1335822498 0.7122173153 -0.7892561219 C -4.6556774074 -0.2755223310 0.1377983584 C -3.4502844230 0.6841369981 -1.7835422171 C 1.1467904551 1.2945883286 -0.2607877436 C -1.2383278403 -3.9528125168 -0.5415417965 C 1.2912664544 2.6614742196 -0.0460266070 C 2.2183547834 0.4616588617 0.0583805544 C 2.4637042608 3.1916641012 0.4757125767 C 3.3966942878 0.9701523409 0.5804982634 C 0.7854800792 -3.7558290584 -0.9109445974 C 3.5074205563 2.3371855300 0.7872646417 H -0.2223224535 -0.6459304753 0.8513575561 H -3.6194145573 1.7812212919 1.2354292427 H -2.6237410709 2.3177925409 -0.0945103624 H -0.9106382937 1.8620449689 1.5164508761 H -1.8135056709 0.5445061444 2.2292765685 H -1.6272833812 -1.1545045017 -2.2244506316 H -2.9157809552 -2.1687530684 -1.6071273857 H -0.7232247652 1.5068412662 -1.2484509468 H 0.1085749007 0.0006358943 -1.5791065491 H -5.4276513564 0.4588857683 -0.0999600026 H -4.9295845189 -1.2033665775 -0.3703400980 H -4.6989203262 -0.4528265904 1.2111526428 H -2.5215627861 1.0337618011 -2.2348281856 H -3.8450864261 -0.1155841220 -2.4133230846 H -4.1602423690 1.5110722729 -1.8405264041 H -1.7488039301 -1.9820055954 1.3907789766 H -2.2217003583 -4.2992325981 -0.2671696092 H 0.4777105846 3.3336039711 -0.2905862295 H 2.1348892850 -0.6063229410 -0.1072346990 H 2.5556193048 4.2573250006 0.6357856222 H 4.2173283918 0.3080255953 0.8210131577 H 1.8407590372 -3.9712785064 -0.9715717060 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF29/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction metconazole_trans CONF29 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF29/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 metconazole_trans CONF29 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF29/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point metconazole_trans CONF29 water 0 1