%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Empenthrin_EZ CONF60 water 0 1 O -1.0654328183 -1.2444492327 -0.2622272591 O -0.3073677036 -0.0928504493 1.5050676444 C 1.6123774173 1.0086076762 -0.7466794324 C 2.3739115991 0.0910257658 0.1637783580 C 1.0672222350 -0.3775413430 -0.4354753257 C 0.9673223411 2.2357031378 -0.1506414089 C 2.0927402898 1.2219615934 -2.1608717402 C 3.6228470576 -0.5753361214 -0.2636302239 C -0.1377204698 -0.5378835962 0.3935402289 C 4.8102912869 -0.5079757824 0.3463405530 C 5.0875793030 0.2804227156 1.5895117899 C 5.9970740550 -1.2386784503 -0.2060425653 C -2.3875283293 -1.3244040633 0.3065097498 C -3.1673254113 -0.0787676672 -0.0455996663 C -2.9879996452 -2.5322188245 -0.2501512820 C -3.4198268001 0.1479573481 -1.5044162811 C -3.5409203388 0.7364118750 0.9419593616 C -4.2534891338 2.0436550305 0.8061111418 C -3.5148738048 -3.5114341737 -0.7026128554 C -3.2742025067 3.2138616977 0.8810229505 H 2.3179016803 0.3651642587 1.2122661325 H 1.1421659262 -1.0824155763 -1.2565178978 H 1.6479034472 3.0838242313 -0.2454288738 H 0.0467682526 2.4946080852 -0.6789002107 H 0.7316031133 2.1295446156 0.9058991958 H 2.4814791096 0.3134839409 -2.6183158558 H 1.2769830129 1.5839219360 -2.7890993768 H 2.8850079950 1.9729911120 -2.1838957938 H 3.5555416471 -1.1708666221 -1.1696691365 H 5.5099672642 -0.3602948694 2.3675063551 H 5.8352899532 1.0524885258 1.3901433851 H 4.2100879465 0.7736518025 2.0029301107 H 5.7555148756 -1.7917408920 -1.1134178003 H 6.8096098672 -0.5454261845 -0.4386130987 H 6.3969631922 -1.9460632181 0.5250714313 H -2.3253702586 -1.4363274317 1.3922999929 H -4.0708649254 -0.6249392947 -1.9193382782 H -3.8879466267 1.1099934396 -1.6985670866 H -2.4914401293 0.1179512005 -2.0777497254 H -3.2706048954 0.4598923390 1.9575849609 H -4.9827414622 2.1339794045 1.6144876716 H -4.8176685025 2.0975897091 -0.1256040100 H -3.9770741371 -4.3858515103 -1.1037917409 H -2.5602667198 3.1783339195 0.0563304902 H -3.7995656892 4.1680040610 0.8287470421 H -2.7050954364 3.1981247960 1.8115356713 --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 CONF60 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 CONF60 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 CONF60 water 0 1