%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Allethrin CONF65 water 0 1 O 0.4245041814 0.5929990227 -0.0732929451 O -0.7700637792 0.3954712353 1.8145946592 O 4.6699635661 2.1051068287 -0.8672427085 C -2.4263804635 -1.5367641085 -0.0615106365 C -3.1731111446 -0.2564386637 0.1598697293 C -1.7275075335 -0.2067414198 -0.2958456357 C -2.0873609383 -2.3799117808 1.1426227796 C -2.6873563310 -2.3617793456 -1.2980465907 C -4.2280661212 0.2233688053 -0.7529820863 C -0.6790587046 0.2842291791 0.6129126461 C -5.3895622367 0.7878970750 -0.4042009307 C 1.5895795603 1.0613556525 0.6144788799 C -6.3737994990 1.2196218936 -1.4496249456 C -5.8381628025 1.0350737214 1.0042779753 C 2.3238517789 2.0750708251 -0.2503689939 C 2.5696698309 -0.0703801597 0.8138913544 C 3.7784070977 0.2279184494 0.3107585059 C 3.7304268078 1.5397382450 -0.3421649271 C 2.1627889032 -1.3075525047 1.5224799163 C 5.0247194556 -0.5866840138 0.3246577532 C 5.2651728883 -1.3636187952 -0.9373771084 C 4.4229012045 -1.4967850823 -1.9549172384 H -3.3110088700 -0.0131413701 1.2077508588 H -1.5616065758 0.0323437655 -1.3404177256 H -1.1497307992 -2.9197906062 0.9937432007 H -2.0054647195 -1.8052235590 2.0623655801 H -2.8712984906 -3.1242129889 1.2949345641 H -1.8483266697 -3.0338392598 -1.4867662481 H -3.5793738551 -2.9772517266 -1.1662430723 H -2.8277214669 -1.7566055367 -2.1924250277 H -4.0299756226 0.1006579733 -1.8139201019 H 1.3079605918 1.4869410623 1.5798528034 H -6.0300855689 0.9949308101 -2.4590861790 H -7.3397494333 0.7289571782 -1.3039365013 H -6.5629581152 2.2944890758 -1.3881994668 H -6.1848043445 2.0660246346 1.1211000821 H -6.6910541791 0.3945931692 1.2520072818 H -5.0661132031 0.8579329232 1.7523023276 H 2.3148137559 3.0813636997 0.1691463500 H 1.8939588605 2.1358175784 -1.2525592252 H 2.9908495923 -2.0026056031 1.6443205451 H 1.3720194080 -1.8272685295 0.9753866649 H 1.7602939154 -1.0721712872 2.5095062455 H 5.8849757420 0.0677726277 0.4962419747 H 5.0222206858 -1.2816477876 1.1688658456 H 6.2301089405 -1.8583476493 -0.9863670679 H 4.6903890925 -2.0883944454 -2.8208516654 H 3.4435073038 -1.0329875393 -1.9698345852 --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 Allethrin CONF65 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 Allethrin CONF65 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 Allethrin CONF65 water 0 1