%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF35/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF35 water 0 1 Cl 5.0351856534 2.9824229166 1.0966991733 O -2.5461699809 -1.3700649437 1.1706512155 N -1.0022881549 -2.8606147652 -0.6268377863 N 0.2972523878 -2.7700306445 -0.9253345303 N -0.0587569344 -4.4724278613 0.4893192153 C -2.1964120326 -0.7657316472 -0.0639315793 C -3.2970247051 0.2561840667 -0.5222911123 C -0.9695098038 0.0974070467 0.2896126604 C -2.8643537722 1.5873070986 0.1518663784 C -1.6263400383 1.2834212489 0.9999794471 C -1.9655326450 -1.8842800620 -1.0867681027 C -0.1083507651 0.5623948559 -0.8948722530 C -4.6953007348 -0.1642896690 -0.0652279098 C -3.3550094854 0.4249206918 -2.0443820037 C 1.1794850352 1.1753566338 -0.4209825042 C -1.1938466783 -3.8706457576 0.2198113755 C 2.1935787521 0.3705943340 0.0972511003 C 1.3897495544 2.5498831480 -0.4619432924 C 3.3789147437 0.9149976932 0.5645131275 C 2.5703877217 3.1159053365 0.0006745078 C 0.8167510235 -3.7532956308 -0.2363533829 C 3.5556960483 2.2897635238 0.5131722700 H -0.3213032113 -0.4682315888 0.9658274585 H -3.6703550321 2.0169784280 0.7491532559 H -2.6234703432 2.3298984718 -0.6127866637 H -0.9594177372 2.1432691363 1.0861709271 H -1.9090601731 1.0063186468 2.0158134802 H -1.6181995028 -1.5115457466 -2.0463854642 H -2.9040766929 -2.4110767651 -1.2740523315 H -0.6426481583 1.2909244406 -1.5069889350 H 0.1299387358 -0.2809738962 -1.5435074689 H -5.4344753084 0.5368326152 -0.4555460956 H -4.9753724733 -1.1536380180 -0.4396495758 H -4.8071733493 -0.1615864442 1.0197717808 H -2.3939415651 0.6810517445 -2.4895390996 H -3.7261087826 -0.4704049303 -2.5469216460 H -4.0442094610 1.2346541770 -2.2903698970 H -3.4111969972 -1.7870356031 1.0886697497 H -2.1650423420 -4.1513159959 0.5938057278 H 2.0604358772 -0.7045932560 0.1324372091 H 0.6225283881 3.1997175748 -0.8650088193 H 4.1548887596 0.2735383276 0.9596340466 H 2.7133517757 4.1871113728 -0.0408509314 H 1.8743104730 -3.9646495212 -0.2665865671 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF35/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 CONF35 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF35/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 CONF35 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF35/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 CONF35 water 0 1