%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Bioallethrin CONF204 water 0 1 O -0.4775060529 -0.0132473229 0.2192425755 O 0.6605764329 1.4987932794 1.4059313302 O -4.6761360891 1.7935510615 -0.1893995578 C 2.7323751078 1.2889841606 -0.9193248703 C 3.1768998506 0.3526093670 0.1612053622 C 1.7464408184 0.2818375894 -0.3505208204 C 3.1680838678 1.0414130215 -2.3436569903 C 2.6187434490 2.7585158935 -0.5938605069 C 4.0707301228 -0.7934674196 -0.1012330875 C 0.6287212582 0.6731473793 0.5209935611 C 5.1883733928 -1.1035982550 0.5636734842 C -1.6580459529 0.2680814622 0.9783196254 C 5.7466758861 -0.3206278309 1.7120099703 C 5.9928254641 -2.3112665849 0.1844824014 C -2.3752454537 1.5372911172 0.5350845473 C -2.6362894962 -0.8462498148 0.7237555368 C -3.8294670568 -0.3832148364 0.3196341070 C -3.7641680097 1.0730638825 0.1683104583 C -2.2428316690 -2.2573549700 0.9438297895 C -5.0544045438 -1.1695805957 0.0047120764 C -5.0934416343 -1.7252922427 -1.3892255835 C -4.1330295474 -1.6399945863 -2.3013036824 H 3.2766508619 0.8206855613 1.1349287782 H 1.5270798580 -0.5539478692 -1.0053038440 H 3.1574755049 -0.0130460341 -2.6153622399 H 2.5096189845 1.5664282812 -3.0376759458 H 4.1808240702 1.4169266379 -2.5016368753 H 3.5377773181 3.2631962958 -0.8968539297 H 1.7967911918 3.2223955457 -1.1418435145 H 2.4765138110 2.9572819750 0.4651401407 H 3.7787112265 -1.4425833203 -0.9218675913 H -1.4082464519 0.2920041354 2.0426673664 H 6.7784668668 -0.0275004540 1.5058285739 H 5.7791096409 -0.9329584837 2.6162301748 H 5.1887616792 0.5836152586 1.9433001032 H 7.0062133852 -2.0303598602 -0.1130465006 H 5.5412126086 -2.8655624922 -0.6379213880 H 6.0988960409 -2.9921464727 1.0327181082 H -1.9002606882 1.9947632030 -0.3356612906 H -2.4201454641 2.2968601261 1.3161817240 H -3.0996311702 -2.9284137196 0.9455751908 H -1.5625424566 -2.5910074617 0.1569325134 H -1.7092419807 -2.3693665221 1.8893425576 H -5.9416408165 -0.5481975474 0.1567740932 H -5.1631093837 -1.9989116085 0.7100659730 H -6.0112095805 -2.2477959987 -1.6401111008 H -4.2611773211 -2.0780279780 -3.2822856275 H -3.1953388721 -1.1294184440 -2.1177310188 --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 Bioallethrin CONF204 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 Bioallethrin CONF204 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 Bioallethrin CONF204 water 0 1