%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RRR CONF9 water 0 1 Cl 6.8355870910 -0.1200156977 -0.1022710338 O -1.5397152698 -0.0368849216 -1.6116411504 N -3.3431491221 1.4026186405 0.2236754232 N -3.8722107552 1.5843740057 -0.9924060172 N -5.4931375264 1.4485666045 0.5467053101 C -1.3675026409 -0.0487517693 -0.2108293768 C -1.9651000932 -1.3023035051 0.5368399652 C 0.1508234203 -0.1371493164 0.0536873925 C -0.7735605547 -1.9015122582 1.3119812949 C 0.2516581366 -0.7847150618 1.4231795710 C -2.6939393438 -2.3459159984 -0.3237477824 C -1.9151865757 1.2527005616 0.3971506582 C 0.9498152888 1.1530619899 -0.1338321737 C -2.9699714198 -3.6092821361 0.4933087686 C -4.0251646298 -1.8478291659 -0.8802642504 C 2.4267535245 0.8777043748 -0.1294364128 C -4.3193481121 1.3146310685 1.1230548261 C 3.0530442113 0.3672325421 -1.2644735940 C 3.1972461508 1.0761317562 1.0119610803 C 4.4044276503 0.0592842247 -1.2671993821 C 4.5518651723 0.7740300024 1.0309634839 C -5.1588303137 1.5992162644 -0.7449407623 C 5.1436536384 0.2646539745 -0.1126044229 H -2.6938370684 -0.9506156367 1.2779746723 H 0.5254304119 -0.8679518964 -0.6750777021 H -0.3305935879 -2.7220240845 0.7397797424 H -1.0726610771 -2.3111873039 2.2768012778 H -0.0126995245 -0.0749072398 2.2139102154 H 1.2543365325 -1.1524419174 1.6444075635 H -2.0434148630 -2.6237124715 -1.1603642634 H -1.4417095255 2.1222445754 -0.0585376742 H -1.7162517630 1.2921341386 1.4673464783 H 0.7151478503 1.8667553542 0.6594719973 H 0.6709939375 1.6224245447 -1.0811387255 H -2.3898321192 0.3680948134 -1.8321548531 H -3.5129904669 -4.3410786317 -0.1072456684 H -2.0601987441 -4.0963629084 0.8428435407 H -3.5849943759 -3.3852619038 1.3686722568 H -4.6828119033 -1.5126892022 -0.0740809623 H -4.5442400976 -2.6530797666 -1.4038509224 H -3.9274718326 -1.0310320493 -1.5907251339 H -4.1346869979 1.1799866949 2.1767215450 H 2.4792106968 0.2061736821 -2.1692768170 H 2.7378792479 1.4738044534 1.9086111400 H 4.8711283097 -0.3341501878 -2.1597812014 H 5.1326445817 0.9362684518 1.9285930019 H -5.8818486859 1.7332387653 -1.5336877586 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ipconazole_RRR CONF9 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF9/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 ipconazole_RRR CONF9 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RRR CONF9 water 0 1