%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Allethrin CONF80 water 0 1 O 0.3482051045 0.6170059108 -0.3002793414 O -0.6266496193 -0.1104955787 1.5830219358 O 4.6514467138 2.1681091150 -0.9420413107 C -2.5900256851 -1.3496017104 -0.5611231443 C -3.2427745806 -0.2040183159 0.1529824809 C -1.8697748696 -0.0129738966 -0.4603675443 C -2.1242635923 -2.5333626389 0.2511688077 C -3.0609589149 -1.7392414645 -1.9410907331 C -4.3892019274 0.5311574998 -0.4166966503 C -0.6871174671 0.1480408043 0.4022455160 C -5.5047096886 0.8959300240 0.2248435052 C 1.6146017708 0.8033284501 0.3398864453 C -6.5951229220 1.6305689984 -0.4967084712 C -5.7985602069 0.6173735696 1.6674028066 C 2.3306449563 2.0086139534 -0.2503696096 C 2.5244476122 -0.3672367290 0.0589059722 C 3.6973397564 0.0299021714 -0.4599905612 C 3.7026022231 1.4882666777 -0.6006751310 C 2.1223669961 -1.7486846000 0.4124640546 C 4.8823229248 -0.8081463595 -0.7950392130 C 5.7881056986 -1.0932332906 0.3677768083 C 5.5762709850 -0.7618759558 1.6355938575 H -3.2349599453 -0.3011181206 1.2332354489 H -1.8282423249 0.5460955751 -1.3887204849 H -1.8980759474 -2.2870873920 1.2860999985 H -2.9069792318 -3.2940494987 0.2635334987 H -1.2354915872 -2.9877996420 -0.1922177431 H -2.2842827965 -2.3029196480 -2.4609202926 H -3.9438049818 -2.3779590998 -1.8749665342 H -3.3153440734 -0.8825992568 -2.5631768092 H -4.3088967793 0.7937594670 -1.4675937258 H 1.4756801793 0.9144257780 1.4173287585 H -6.7799196085 2.6061059637 -0.0393957126 H -6.3599030594 1.7904897822 -1.5487624339 H -7.5391348726 1.0822483293 -0.4412538528 H -6.6475242954 -0.0654163132 1.7579302487 H -4.9647259076 0.1791551908 2.2123364179 H -6.0880885932 1.5359735120 2.1835924601 H 2.3894657637 2.8534600822 0.4355408271 H 1.8399337509 2.3584741804 -1.1617653120 H 2.9004361998 -2.4736523489 0.1828957683 H 1.2158361381 -2.0472183908 -0.1196331999 H 1.8976601270 -1.8156772097 1.4789523107 H 4.5629277452 -1.7611505264 -1.2270239753 H 5.4668293842 -0.3210135780 -1.5805613378 H 6.6929369222 -1.6353499893 0.1110701776 H 6.2928944382 -1.0242015523 2.4029741052 H 4.6943844497 -0.2229416166 1.9609559738 --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 CONF80 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 CONF80 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 CONF80 water 0 1