%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF184/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF184 water 0 1 Cl 1.7447769661 2.2554754669 0.8903129509 Cl 5.2984182100 -1.5525255714 -0.2317342067 O -1.3135841691 -0.8520033527 -0.2796557790 O -0.7918566715 0.7962034522 1.1596135374 N -2.0792248835 1.7729852049 -1.1264373223 N -3.1366206982 1.1622043185 -1.6693141551 N -3.7969246989 2.8798955516 -0.3836044911 C -0.4716993281 0.2406442061 -0.0910108148 C -1.8579597557 -1.2392000208 0.9792939836 C -1.8886975911 0.0866125982 1.7136561166 C -3.2125427059 -1.8791902466 0.7793521533 C -0.7461605738 1.2417191280 -1.2244256644 C 0.9943582475 -0.1786553308 -0.1094713631 C -3.1822170019 -3.2123089700 0.0379305839 C 2.0341389566 0.6486992567 0.3120929320 C 1.3385382645 -1.4378324419 -0.5906304832 C -2.4671101074 -4.3219049908 0.7955087412 C 3.3573704022 0.2357032008 0.2786144224 C 2.6510566004 -1.8766424658 -0.6363256650 C -2.4908850764 2.7808393587 -0.3542859783 C 3.6518838378 -1.0310535847 -0.1937583214 C -4.1352815959 1.8621698456 -1.1999025753 H -1.1690762276 -1.9279721411 1.4847047010 H -2.8297769856 0.6237710053 1.5449211603 H -1.7407173751 -0.0196046831 2.7880321111 H -3.8535756688 -1.1700583263 0.2475951326 H -3.6600626451 -2.0243431084 1.7674250675 H -0.6289654095 0.7528513842 -2.1900430415 H -0.0422973279 2.0709861344 -1.1917712259 H -2.7249250010 -3.0804903000 -0.9456908978 H -4.2133194798 -3.5187738366 -0.1509989751 H 0.5628144258 -2.1037379442 -0.9402326417 H -2.5364105041 -5.2684790341 0.2587992690 H -1.4060593166 -4.1120117577 0.9374699348 H -2.9070020363 -4.4717687117 1.7832134941 H 4.1433942827 0.8961922477 0.6166105674 H 2.8811180749 -2.8638972852 -1.0110910045 H -1.8132602276 3.4210286081 0.1874262416 H -5.1561742547 1.6350682843 -1.4638607177 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF184/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_RS CONF184 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF184/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_RS CONF184 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF184/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF184 water 0 1