%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Prallethrin_RS CONF4 water 0 1 O -0.6420384172 -0.0165265830 1.0530409666 O -1.8085292285 -1.5714162477 2.1394366518 O 3.2594654209 -2.1260849109 0.1368184358 C -3.2588949966 0.9857112209 -0.1328542355 C -2.6905943864 -0.0154521722 -1.0768186135 C -2.8764785475 -0.3845484199 0.4017932797 C -2.4957031912 2.2327945288 0.2395866166 C -4.7501852978 1.2234966519 -0.1985422328 C -1.3546154981 0.1434544971 -1.7056731522 C -1.7481706898 -0.7090601451 1.2865428786 C -0.6052608055 -0.8585737266 -2.1717429471 C 0.5581620180 -0.3948273537 1.7343574964 C 0.7202057541 -0.6040980367 -2.8211091224 C -1.0067919048 -2.2980278039 -2.0751214767 C 1.1388812654 -1.7189135650 1.2464661105 C 1.5803216730 0.6441104370 1.3565402751 C 2.6386954660 0.1013066989 0.7388553185 C 2.4656820840 -1.3484532763 0.6285281682 C 1.3532045914 2.0791247469 1.6458306651 C 3.8337260291 0.8250560550 0.1969493755 C 3.4793711841 1.6742893147 -0.9342195344 C 3.1550187873 2.3770932216 -1.8544225073 H -3.4214286198 -0.5225165405 -1.7013200471 H -3.7184285745 -1.0363382653 0.6031535941 H -2.7847314898 3.0431565438 -0.4323704536 H -2.7468833471 2.5471052893 1.2541798926 H -1.4156107579 2.1362654421 0.1799940640 H -4.9816845765 1.9830551687 -0.9475376778 H -5.2960779813 0.3175395614 -0.4641227066 H -5.1329046486 1.5755380888 0.7611371888 H -0.9780150753 1.1566462308 -1.8119396796 H 0.3885069240 -0.3872230199 2.8142788386 H 0.5128713877 -2.2106426583 0.4989374386 H 1.2896526806 -2.4310089977 2.0587340989 H 1.5262098863 -1.0882234899 -2.2623460343 H 0.7529294626 -1.0226131103 -3.8304354052 H 0.9484333764 0.4596114621 -2.8885516945 H -1.8639564214 -2.4599842209 -1.4224353822 H -1.2587093006 -2.6975043308 -3.0623158682 H -0.1783952760 -2.9057434427 -1.7006797837 H 2.2894707789 2.6319463845 1.7161081305 H 0.7980707690 2.2111786811 2.5748230045 H 0.7632141250 2.5388829426 0.8484778564 H 4.2871147811 1.4428143160 0.9771933412 H 4.5978710628 0.1073599033 -0.1096119216 H 2.8661751593 3.0015547222 -2.6701970631 --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 Prallethrin_RS CONF4 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 Prallethrin_RS CONF4 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 Prallethrin_RS CONF4 water 0 1