%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization mesotrione CONF2 water 0 1 S 4.3386574432 -0.1063403401 0.2155210916 O -4.2844284286 1.7328299576 0.4547858426 O -1.1067802157 -1.7257847493 0.5140833462 O -1.8599435833 2.2931167808 0.2231537365 O 4.8466209422 0.0950275942 -1.1403591804 O 4.9501877656 0.6323237638 1.3180529908 O -1.3626773804 0.4923456494 -2.2095507256 O 0.3307959740 -0.4512295431 -3.1021195689 N -0.2173466253 0.1036578395 -2.1821699752 C -2.6080211322 0.0770952906 0.4575720910 C -4.6878635579 -1.8729496166 0.2357428881 C -5.0630083547 -0.4732898961 0.6845717252 C -3.3826329302 -2.2972483726 0.8841389821 C -3.9364304617 0.4824698723 0.5222488275 C -2.2621051962 -1.3354719128 0.5948134857 C -1.5969444944 1.0880472636 0.2543498085 C -0.1366540903 0.7384123679 0.1883912920 C 0.5291659281 0.3148001288 -0.9567617452 C 2.5945696493 0.2509320920 0.2042965331 C 0.6075615704 0.9420860471 1.3414729909 C 1.8879395150 0.0644596531 -0.9690855385 C 1.9698825995 0.6942219391 1.3597195467 C 4.3980734008 -1.8364918076 0.5938691695 H -5.4830906451 -2.5685026057 0.5003767255 H -4.5892516944 -1.8983517335 -0.8516101814 H -5.3345613095 -0.4757801144 1.7469845597 H -5.9305690108 -0.0919828062 0.1437654607 H -3.0796902726 -3.2960883932 0.5696985616 H -3.5050151556 -2.3284141914 1.9734182694 H -3.4535485041 2.2842464138 0.3737646185 H 2.3801864771 -0.2647743365 -1.8738147698 H 2.5258905395 0.8523326541 2.2737609328 H 3.8689271606 -2.3967082425 -0.1742225855 H 5.4474260655 -2.1318769266 0.6141224796 H 3.9456820464 -2.0107843178 1.5680000309 H 0.1177240195 1.2825915172 2.2436718973 --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 mesotrione CONF2 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 mesotrione CONF2 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 mesotrione CONF2 water 0 1