%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Etoxazole CONF14 water 0 1 F 4.3786397427 -1.4379247258 -1.5997353416 F 1.9588001897 1.1482038141 1.4672012232 O 1.6185695654 -1.4316483992 -1.4405759362 O -0.5138736367 -0.8454913129 0.4757562052 N 1.1931140752 0.7713697266 -1.3012479892 C -5.0891312821 1.0815822645 0.6006462414 C -3.7358882499 0.8436343173 -0.0621686003 C 0.0656244287 0.2134957799 -2.0525057017 C -1.2438683558 0.4260717702 -1.3383126909 C -6.1995150300 0.5443186831 -0.3103470183 C -5.2891798576 2.5878599938 0.8074205191 C -5.2074568685 0.3900766806 1.9577003420 C -2.7329999829 0.0930656782 0.5489364264 C -1.5043607983 -0.1164857613 -0.0734827500 C -3.4724928935 1.3871820295 -1.3177228975 C 0.4676283058 -1.2571749866 -2.2800888831 C -2.2479170070 1.1776840029 -1.9327380989 C 1.9328301610 -0.2084114272 -0.9845656682 C 3.1135620668 -0.1424595835 -0.1159565140 C -0.6965050729 -1.4647608851 1.7415643625 C 4.3041001995 -0.7876659440 -0.4355252725 C 3.0879725984 0.5433418660 1.0950074601 C 0.5564540855 -2.2435657066 2.0608004858 C 5.4138764317 -0.7624823066 0.3818555314 C 4.1708946973 0.5918300965 1.9476212952 C 5.3342765034 -0.0673038661 1.5796299994 H -0.0061025922 0.7277956837 -3.0118073267 H -7.1765009351 0.7042585805 0.1506460488 H -6.0857818857 -0.5271690863 -0.4850455366 H -6.2108634053 1.0418780317 -1.2807795004 H -5.2664019004 3.1363729007 -0.1350433295 H -4.5158300861 3.0049341433 1.4552995924 H -6.2561924231 2.7816116874 1.2764591357 H -6.1921986266 0.5879481444 2.3839694709 H -4.4666496899 0.7527173065 2.6725491153 H -5.0995510758 -0.6933002078 1.8790063193 H -2.9103816335 -0.3362768555 1.5243047276 H -4.2204817924 1.9792747859 -1.8296535539 H -0.2924319465 -1.9827144995 -1.9964018795 H 0.7602977134 -1.4428073293 -3.3137824436 H -2.0655422017 1.6093690094 -2.9102858898 H -0.8854084971 -0.7083038053 2.5099037289 H -1.5624711635 -2.1335672798 1.7137140600 H 1.4253600123 -1.5927816555 2.1565544663 H 0.7664335392 -2.9945303570 1.2989992761 H 0.4250448008 -2.7602317430 3.0109494254 H 6.3200384828 -1.2740763764 0.0860719247 H 4.1009411585 1.1295478634 2.8836449025 H 6.1928106307 -0.0383309364 2.2359101752 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Etoxazole CONF14 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 Etoxazole CONF14 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Etoxazole CONF14 water 0 1