%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF27 water 0 1 Cl 0.7567780430 0.6057837854 2.4162555079 Cl -7.1528803525 1.9980106715 0.4235582618 O 3.9345597357 0.1655576800 -0.7628471158 O 3.3317482949 1.3421194387 1.0406699878 O -2.2505530423 -0.5692564143 -1.4925675023 N 3.1000600310 -2.2763166283 0.6802797917 N 1.9548100112 -2.8724056697 1.0250762015 N 2.8930833471 -3.9260196467 -0.7194606266 C 3.0847333289 0.1523589801 0.3535277845 C 4.4013843308 1.4986611909 -0.9937841951 C 3.4938511229 -1.0175859823 1.2585138807 C 3.6213586064 2.3046251773 0.0412780920 C 1.6331334834 0.0324290586 -0.1065629578 C 5.9028655049 1.5563574364 -0.8179172100 C 0.5437255235 0.1980801653 0.7450009036 C 1.3502426343 -0.3270868957 -1.4210911144 C -0.7645123305 0.0260904117 0.3198830175 C 0.0566320367 -0.4952503019 -1.8786312812 C -1.0020382651 -0.3203920239 -1.0023601982 C 3.6363705574 -2.9058676141 -0.3674036178 C 1.8792102722 -3.8520639012 0.1642507707 C -3.3561309525 0.0645207401 -0.9870511181 C -4.4930831171 -0.7071718867 -0.8003134719 C -3.3807185943 1.4311530428 -0.7430768965 C -5.6683723080 -0.1115678973 -0.3714876133 C -4.5524307511 2.0250935134 -0.3013832171 C -5.6878974004 1.2508511219 -0.1196597101 H 4.1305864789 1.7976108241 -2.0091910856 H 3.0295112942 -0.9408825515 2.2378176393 H 4.5748876965 -1.0030142944 1.3956956932 H 4.1984296639 3.1129855124 0.4884562726 H 2.7019422504 2.7239652946 -0.3806152962 H 6.2684706007 2.5551853941 -1.0574082356 H 6.1963383504 1.3243260328 0.2074149258 H 6.4029884549 0.8539471439 -1.4853442846 H 2.1630700968 -0.4766587215 -2.1163947463 H -1.5778677652 0.1495355461 1.0225397242 H -0.1289395410 -0.7676361889 -2.9089509927 H 4.5659223149 -2.6057019978 -0.8231867713 H 1.0581702749 -4.5514571814 0.1786195517 H -4.4661054199 -1.7704233303 -0.9992095213 H -2.5027769270 2.0442361858 -0.9001776460 H -6.5560848607 -0.7129926829 -0.2326945368 H -4.5744959350 3.0892700824 -0.1118424284 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RS CONF27 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF27/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 difenoconazole_RS CONF27 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF27 water 0 1