%chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization etaconazole_RS CONF17 water 0 1 Cl 0.2744414064 -0.6183493147 -2.6301128718 Cl 4.5625732321 -1.6838204071 0.3445063733 O -2.0207780761 -0.7023670216 -0.7713463842 O -1.7365348062 0.0385359686 1.3372270413 N -0.3179206751 2.3792885755 0.2086138760 N 0.8988054681 2.6185007820 -0.2903573370 N 0.7412609520 3.4085615582 1.8037379976 C -1.2015499324 0.0910980648 0.0431775760 C -3.0686641415 -1.2713157466 0.0141067800 C -3.0940709821 -0.3518644567 1.2206988630 C -1.2605899568 1.5385297111 -0.4842252041 C 0.2324634870 -0.4116064289 0.0962852342 C -4.3563390486 -1.3168554747 -0.7785589085 C -5.4905443661 -1.9226945720 0.0357506832 C 0.9637611033 -0.7280243177 -1.0460030098 C 0.8945952390 -0.4914055441 1.3179503795 C 2.2893620652 -1.1287147014 -0.9796638267 C 2.2208574354 -0.8762535881 1.4129446692 C -0.3892767030 2.8424098653 1.4578973538 C 2.9070270241 -1.1964389923 0.2560202056 C 1.4888456451 3.2377112683 0.6969735825 H -2.7850352109 -2.2866214251 0.3194347056 H -3.7461169568 0.5156737087 1.0567523723 H -3.3934809755 -0.8431527591 2.1447530480 H -2.2671904616 1.9368707841 -0.3488533014 H -1.0302902364 1.5820691440 -1.5456233339 H -4.2010532847 -1.9080085550 -1.6835312841 H -4.6215521746 -0.3053480021 -1.0977750988 H -6.3991122106 -1.9928005021 -0.5613316832 H -5.2435038552 -2.9289398171 0.3776054416 H -5.7280045906 -1.3228977259 0.9159980745 H 0.3726392124 -0.2442751497 2.2304830690 H 2.8297081235 -1.3771383054 -1.8821861286 H 2.7033974795 -0.9238976904 2.3787568468 H -1.2769774075 2.7678352882 2.0646786278 H 2.5048003397 3.5899071615 0.6131095051 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction etaconazole_RS CONF17 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF17/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 etaconazole_RS CONF17 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point etaconazole_RS CONF17 water 0 1