%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF263/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF263 octanol 0 1 Cl 4.9365282954 4.7897908198 -0.4466680057 O -1.0094763967 -1.3073830706 1.4740099994 N -1.4046482747 -3.3336170594 -0.4609989972 N -2.2648950265 -3.7671907961 -1.3858349428 N -2.2838841116 -5.1273864428 0.3903629589 C -1.0007235828 -0.9236620090 0.1157928181 C -2.3116772262 -0.2444388977 -0.3441101794 C 0.0171646176 0.2187262709 -0.1224916767 C -2.2115233804 1.1659821707 0.2672562928 C -0.7074293160 1.4595162389 0.4163540317 C -3.6711064855 -0.9376534476 -0.1524272014 C -0.5845823241 -2.1603377237 -0.6748819329 C 1.4014176934 0.0004815515 0.4888695542 C -4.0512230407 -1.2920022783 1.2831904894 C -4.7707342351 -0.0745229043 -0.7725009699 C 2.3028070906 1.1827288047 0.2649449917 C -1.4264283194 -4.1535695349 0.5915487806 C 2.8799350342 1.4148674849 -0.9820384885 C 2.5613554468 2.0939477423 1.2843988392 C 3.6875740406 2.5179539000 -1.2107964113 C 3.3659598940 3.2052538335 1.0765384185 C -2.7705023578 -4.8402818945 -0.8317491785 C 3.9233725128 3.4081601582 -0.1744122914 H -2.1926061844 -0.1257573447 -1.4283839857 H 0.1338232973 0.3276032712 -1.2075537605 H -2.7146346520 1.2174604173 1.2361361602 H -2.7083356178 1.9000953157 -0.3662268977 H -0.4062334545 2.3595042141 -0.1185381569 H -0.4457332643 1.6265575796 1.4646802740 H -3.6465828969 -1.8684512279 -0.7233431654 H 0.4412683376 -2.4327953646 -0.4206362686 H -0.6050631662 -1.9462543193 -1.7420303701 H 1.8685732833 -0.8891165654 0.0571619567 H 1.3035897460 -0.1844593691 1.5605032198 H -1.4378248039 -0.6287525424 2.0056210552 H -3.3980903245 -2.0458724935 1.7183011354 H -4.0511127256 -0.4205073942 1.9427480693 H -5.0648739775 -1.6979720101 1.3060927690 H -4.9399927488 0.8435610766 -0.2056735054 H -5.7178812088 -0.6171882849 -0.7953187712 H -4.5346267784 0.2095920963 -1.8005129162 H -0.8046855874 -4.0153155524 1.4606537359 H 2.7048348787 0.7206399387 -1.7956783445 H 2.1332198860 1.9377902368 2.2670617716 H 4.1294867994 2.6763098940 -2.1852239326 H 3.5542691138 3.8988160256 1.8849594624 H -3.5148959923 -5.4409670565 -1.3310727352 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF263/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction ipconazole_RSR CONF263 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF263/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum ipconazole_RSR CONF263 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF263/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point ipconazole_RSR CONF263 octanol 0 1