%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF139/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RR CONF139 water 0 1 Cl 0.4709972977 -1.2873385958 2.3027067812 Cl 1.5314012178 -5.3434531047 -0.9844335052 O -0.7477866647 0.7480262777 0.5686450448 O 0.0661227882 1.1295340543 -1.4929943736 N 1.3776606552 2.6470458227 0.4900468363 N 0.9062331924 3.1242039498 1.6458031078 N 0.9762695137 4.7470355657 0.0955065626 C 0.3624152893 0.5421448097 -0.2566403605 C -1.7141423848 1.5445663971 -0.1107031106 C -1.3355823486 1.3277439460 -1.5639220677 C -3.1144839837 1.1013696450 0.2527593024 C 1.6164420099 1.2433388750 0.2855508391 C 0.6352270513 -0.9508347755 -0.4071281795 C -4.1738090410 1.9763634238 -0.4080588045 C 0.6988280291 -1.8284000735 0.6742603460 C 0.8769764606 -1.4801760326 -1.6708095957 C -5.5865395397 1.5573646724 -0.0340381420 C 0.9702820873 -3.1779878772 0.5066119723 C 1.1520533860 -2.8229835887 -1.8676854900 C 1.4003032648 3.6206236531 -0.4220258555 C 1.1921348368 -3.6631927498 -0.7699969008 C 0.6870319530 4.3800366041 1.3587919705 H -1.5819324985 2.5998632321 0.1658703172 H -1.8384587839 0.4486635652 -1.9857719144 H -1.5319665844 2.1864086545 -2.2035358520 H -3.2358533937 1.1461702232 1.3384425248 H -3.2527175928 0.0563305850 -0.0418296213 H 2.4338578007 1.1236651215 -0.4254892823 H 1.9356478007 0.8094004744 1.2301891930 H -4.0651536932 1.9399086895 -1.4962106833 H -4.0129109858 3.0191836000 -0.1204053906 H 0.8526627294 -0.8318953844 -2.5346416729 H -5.7953509570 0.5355694673 -0.3553059540 H -5.7406941922 1.6015046585 1.0455319634 H -6.3285269623 2.2067266940 -0.4994446708 H 1.0091232974 -3.8366345921 1.3628374130 H 1.3314218647 -3.1993814532 -2.8646790193 H 1.7515889884 3.4734993962 -1.4303770533 H 0.3070208986 5.0675481199 2.0980913573 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF139/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF139 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF139/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 propiconazole_RR CONF139 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF139/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RR CONF139 water 0 1