%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyridalyl CONF66 water 0 1 Cl -1.9446910450 1.9899821415 -3.0608256398 Cl -1.7475750833 3.8472581574 1.9873090623 Cl 5.6766782887 -2.3015934612 -0.1574653760 Cl 3.6828722558 -2.4280523714 -2.2417665869 F 1.7275495475 -2.2024154556 2.1494189070 F 0.5852838693 -4.0123924406 1.9832763459 F 1.5992372471 -3.2283834726 0.2600814105 O -2.9718325369 3.4665909611 -0.6357440625 O -3.6051488697 0.1392728572 0.2304004908 O 1.7163068842 0.6956394814 0.2228125192 N -1.9958487765 -0.5464551393 1.7127929763 C -4.8303233103 2.1875221578 0.4318969246 C -4.2009680724 2.7493179041 -0.8294178038 C -4.0459346832 1.1208813708 1.1704488349 C -1.8262449919 2.7674299090 -0.4757065083 C -1.2354382330 2.0156230793 -1.4856171251 C -1.1215356825 2.8444030012 0.7290116710 C -2.5344791553 -0.6006456199 0.5115830937 C 0.5817301299 1.3640594210 -0.0680995007 C -0.0572446407 1.3078047017 -1.2988886257 C 0.0574687965 2.1618412834 0.9455048078 C -2.0395292233 -1.4145191346 -0.5145738907 C -0.3129350917 -2.0769662763 0.9970558783 C -0.9168711213 -2.1626611861 -0.2589638782 C -0.8989850888 -1.2586645189 1.9436118437 C 0.8967792847 -2.8744990867 1.3418301021 C 2.3395792806 -0.0346554824 -0.8188309805 C 3.5818258879 -0.6363702639 -0.2519103262 C 4.2242413142 -1.6509907607 -0.8055540151 H -5.0427313986 2.9871512207 1.1448687079 H -5.7997224759 1.7868374012 0.1226140620 H -4.8804734760 3.4842532601 -1.2593648162 H -4.0793444554 1.9613842771 -1.5724246738 H -4.6801111008 0.6491445884 1.9252336065 H -3.1967007363 1.5494881191 1.6973353862 H 0.3380174937 0.7312064274 -2.1228381467 H 0.5676221509 2.2344275496 1.8969210506 H -2.5238249615 -1.4377092469 -1.4809154608 H -0.5110624547 -2.7961424909 -1.0363338121 H -0.4840281237 -1.1667268911 2.9405167507 H 2.5936659823 0.6316416694 -1.6526447012 H 1.6666471977 -0.8046884137 -1.2097265045 H 4.0006021796 -0.1853915821 0.6397945546 --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 Pyridalyl CONF66 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 Pyridalyl CONF66 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 Pyridalyl CONF66 water 0 1