%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Alphacypermethrin CONF10 water 0 1 Cl 1.8638667577 -0.2017249273 1.6992043937 Cl 2.4190729951 0.2877372789 -1.0946388555 O -1.2750208748 -1.7948639596 -0.4178094048 O -2.5976744927 -2.4019614358 1.2708239140 O -0.3517031726 3.1175345306 1.0888854460 N -1.5862284503 -0.3610317295 -3.3600098207 C 0.3646109256 -4.3082312243 0.4263889464 C 1.0598070901 -3.0461049015 0.8101485295 C -0.3953877482 -3.2541101985 1.2166586053 C 0.0288276568 -4.5976833470 -1.0149942701 C 0.7251726984 -5.5486792068 1.2083483679 C 1.4807437445 -2.0558892638 -0.1993099665 C -1.5300927438 -2.4659500733 0.7090964448 C 1.8811426893 -0.8284349670 0.0969551019 C -2.2982277315 -0.9368696942 -0.9124579536 C -2.4208246465 0.3347388512 -0.1056272799 C -1.8911810282 -0.6276957771 -2.2837002939 C -1.2993204056 1.1374778907 0.0721612052 C -3.6399667818 0.6812543677 0.4556319710 C -1.4126586001 2.3027785504 0.8154219804 C -3.7377381987 1.8511584302 1.1966059620 C -2.6323557843 2.6645969399 1.3767499911 C 0.6686263685 3.2980540712 0.1853859260 C 0.4415022531 3.4409435560 -1.1769536769 C 1.9477059352 3.4155398088 0.7097505735 C 1.5183909654 3.6894318394 -2.0165953741 C 3.0107936218 3.6818821065 -0.1396296944 C 2.8035242356 3.8122499340 -1.5057457619 H 1.7297638438 -3.1179706241 1.6617228003 H -0.5421214248 -3.5009662611 2.2614685236 H -0.2419554187 -3.7233200863 -1.6017755550 H -0.8026782560 -5.3015856141 -1.0719549377 H 0.8867822853 -5.0651529541 -1.5016022367 H 0.9674645022 -5.3178376443 2.2459534257 H 1.5943472381 -6.0361060976 0.7631437610 H -0.0975574142 -6.2651436818 1.2055411209 H 1.5026857924 -2.3452938225 -1.2430033288 H -3.2619528456 -1.4529715342 -0.9603224415 H -0.3539843983 0.8596894667 -0.3772596983 H -4.5051484421 0.0465207045 0.3154613965 H -4.6838262484 2.1329535502 1.6385279867 H -2.7079040515 3.5766709348 1.9548891131 H -0.5577387677 3.3657476282 -1.5869651865 H 2.1059040790 3.3059597985 1.7749216670 H 1.3441593325 3.7988244913 -3.0790902332 H 4.0073678692 3.7782883213 0.2709732177 H 3.6354421394 4.0135953556 -2.1673356537 --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 Alphacypermethrin CONF10 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 Alphacypermethrin CONF10 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 Alphacypermethrin CONF10 water 0 1