%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization cumyluron CONF43 water 0 1 Cl -2.0479407508 -2.6851067922 -1.2467123514 O 0.9924760682 -0.1565371813 1.8913375386 N 2.1234216737 -1.0272660213 0.1224559807 N 0.3037606190 -2.1273103278 0.9992638754 C 2.8980455597 0.1753144867 -0.1851958457 C 1.9688548823 1.3588555067 -0.4559628294 C 3.6599772944 -0.1217926873 -1.4799935958 C 3.9173742928 0.4510705532 0.9196432619 C 2.3057290099 2.6583677067 -0.0916445447 C 0.7714535113 1.1594264347 -1.1455820588 C 1.1280361656 -1.0366144658 1.0435572949 C -1.0226082781 -2.0233426305 1.5776324628 C 1.4722568129 3.7274479768 -0.4011897738 C -0.0632249980 2.2227177567 -1.4531532146 C 0.2838367584 3.5158002043 -1.0818650727 C -1.8956718644 -1.0074307817 0.8828246161 C -2.3866017434 -1.2003353684 -0.4063376755 C -2.2066457646 0.1988215021 1.5051701590 C -3.1475847942 -0.2436536018 -1.0591554062 C -2.9670367969 1.1704996356 0.8721929673 C -3.4349066764 0.9499908324 -0.4142340694 H 2.9780412674 -0.3573811699 -2.2989762473 H 4.3418552865 -0.9639109788 -1.3478622547 H 4.4950555685 -0.4531182699 1.1105447362 H 3.4534469161 0.7622178625 1.8537346321 H 4.6224088598 1.2257866696 0.6194258590 H 2.0565820058 -1.6987810825 -0.6281830314 H 3.2243424542 2.8580004897 0.4434901682 H 0.4754960670 0.1616028176 -1.4481536125 H 0.3635499837 -2.7053712914 0.1736685934 H -0.9432664461 -1.7682693798 2.6327199413 H -1.4748107965 -3.0134441168 1.5379396570 H 1.7574308428 4.7283198092 -0.1033789244 H -0.9872889029 2.0400119852 -1.9864283676 H -0.3664198638 4.3472509683 -1.3200333747 H -1.8434886777 0.3737975492 2.5098077006 H -3.5136959672 -0.4268593181 -2.0601224337 H -3.1891603991 2.0987020362 1.3809389286 H -4.0255171324 1.7007466711 -0.9215736899 H 4.2489033660 0.7456396033 -1.7748674891 --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 cumyluron CONF43 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 cumyluron CONF43 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 cumyluron CONF43 water 0 1