%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Empenthrin_EZ CONF94 water 0 1 O -0.9760200714 -1.0241312984 -0.3962219619 O -0.2116818479 0.1838353405 1.3276828460 C 1.9299974070 0.9805518540 -0.8551037390 C 2.5313606503 0.0441789649 0.1495281748 C 1.2256157228 -0.3259107863 -0.5186230951 C 1.3720694764 2.2960651681 -0.3730686443 C 2.5338154839 1.0650945071 -2.2353446047 C 3.7362188193 -0.7594234513 -0.1535447398 C -0.0283510749 -0.3401247541 0.2532597852 C 4.9066964299 -0.7034470870 0.4889944073 C 5.2027167225 0.2086279580 1.6396618854 C 6.0510715995 -1.5783639322 0.0737683671 C -2.2937218464 -1.0781747628 0.1859339475 C -3.0719742568 0.1772986717 -0.1338241081 C -2.9258142331 -2.2657874112 -0.3807876219 C -3.3527557790 0.4233333620 -1.5849289484 C -3.4616321573 0.9530795171 0.8792647528 C -4.2655519527 2.2096214232 0.8114619990 C -3.4795716091 -3.2337638196 -0.8249480628 C -5.6174562112 2.0455973342 1.5019623737 H 2.4313521958 0.3760974472 1.1780252361 H 1.2809812870 -1.0800680441 -1.2962282072 H 0.5206929861 2.6085267613 -0.9811975569 H 1.0543537658 2.2738066194 0.6670630883 H 2.1381679953 3.0688362190 -0.4606797764 H 3.3971758839 1.7338568507 -2.2302604542 H 2.8651210885 0.0983707348 -2.6121419578 H 1.8094612432 1.4666058870 -2.9462281450 H 3.6504870785 -1.4517846391 -0.9861658134 H 6.0220940786 0.8857718010 1.3849029594 H 4.3554871091 0.8192474391 1.9459935405 H 5.5375855490 -0.3621911707 2.5092238261 H 6.9187741466 -0.9788745803 -0.2134445447 H 6.3776863241 -2.2151178588 0.8999504777 H 5.7933551198 -2.2225471558 -0.7664734156 H -2.2177273167 -1.2080756255 1.2690872246 H -3.6695740012 1.4454472208 -1.7774167941 H -2.4728792492 0.2344739280 -2.2012556824 H -4.1413482914 -0.2377406780 -1.9518402105 H -3.1971123465 0.6385896127 1.8861500325 H -4.4171641309 2.5351926863 -0.2178042754 H -3.7087337060 3.0074189583 1.3115816979 H -3.9672845814 -4.0946087771 -1.2248350234 H -5.4978983494 1.7519335173 2.5457873133 H -6.1790892363 2.9798378518 1.4831957038 H -6.2216862848 1.2829878101 1.0095503884 --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 Empenthrin_EZ CONF94 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 Empenthrin_EZ CONF94 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 Empenthrin_EZ CONF94 water 0 1