%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF151/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF151 octanol 0 1 Cl 5.5119859797 2.8506186390 -0.9153583789 O -2.4245287224 0.1675748374 1.9998822791 N -0.9006254626 -2.6359158283 0.1239649156 N 0.4210001019 -2.6102543564 -0.0629028400 N -0.5474849837 -3.9563328778 -1.5641251694 C -1.8645267663 -0.4118254406 0.8397386324 C -2.8747885081 -0.2206146973 -0.3157206513 C -0.6334413408 0.3881128568 0.3670579216 C -2.4877078449 1.1357875222 -0.9645004037 C -1.2567105362 1.6487487363 -0.2139524666 C -4.3723491451 -0.2874099767 0.0265998225 C -1.5371310681 -1.8814951392 1.1779572894 C 0.4309869632 0.6289483225 1.4372526028 C -5.1914972606 -0.2113803327 -1.2619204285 C -4.8046850348 -1.5277890846 0.8023901294 C 1.6985605873 1.1949676985 0.8605943527 C -1.4631848974 -3.4456204552 -0.7770123863 C 1.9792820595 2.5566890105 0.9141777462 C 2.6200755145 0.3575095096 0.2344744312 C 3.1451635263 3.0758967416 0.3681223399 C 3.7908732607 0.8558188188 -0.3146014949 C 0.5869729263 -3.4110988588 -1.0844025284 C 4.0445418284 2.2169295673 -0.2409731806 H -2.6756267994 -1.0119114813 -1.0478895968 H -0.1722040604 -0.1692574723 -0.4550518120 H -3.3075878771 1.8545518770 -0.9155801982 H -2.2609567278 0.9978225755 -2.0228507453 H -0.5702097306 2.2017375693 -0.8564163875 H -1.5517814989 2.3237262699 0.5940970282 H -4.6181991335 0.5902572960 0.6341950445 H -2.4428118889 -2.4141840763 1.4590705060 H -0.8723749632 -1.9222129866 2.0431103761 H 0.6714574566 -0.3092747511 1.9452425179 H 0.0474687089 1.3130299876 2.1994698513 H -1.8003149130 0.0894748659 2.7300176946 H -4.9624740390 0.6717207804 -1.8599580615 H -5.0131577536 -1.0876122562 -1.8914381996 H -6.2604969512 -0.1809704330 -1.0414999940 H -4.5543318614 -2.4491915805 0.2692264275 H -5.8888059795 -1.5283167357 0.9358642288 H -4.3669466287 -1.5771813923 1.7979688104 H -2.5242458894 -3.6387429292 -0.8147318905 H 1.2821557334 3.2327830881 1.3944850548 H 2.4207956603 -0.7063158873 0.1774746938 H 3.3469930049 4.1372414052 0.4236655730 H 4.4976697980 0.1881390498 -0.7889992436 H 1.5635563892 -3.6159327092 -1.4951019902 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF151/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 CONF151 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF151/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 CONF151 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF151/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 CONF151 octanol 0 1