%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Bioallethrin CONF205 water 0 1 O -0.5216972240 -0.0936414547 0.3029054276 O 0.6341825471 1.3417928885 1.5648431790 O -4.6271868756 1.8626948182 -0.2292063652 C 2.7044264719 1.1733235920 -0.7700683539 C 3.1455978417 0.2220107047 0.2982746527 C 1.7212920149 0.1545762052 -0.2111284925 C 3.1489614664 0.9317256532 -2.1916602042 C 2.5891911342 2.6383784658 -0.4292842124 C 4.0582224440 -0.9110291832 0.0132198413 C 0.5972247426 0.5471806005 0.6525225058 C 5.3372335672 -0.9900806419 0.3905810198 C -1.7153562756 0.2094222180 1.0318883831 C 6.0523758632 0.0759884508 1.1619639037 C 6.1749269728 -2.1816865474 0.0388320718 C -2.3735260066 1.5126990104 0.5960456886 C -2.7217067470 -0.8637168122 0.7175071240 C -3.8825677005 -0.3510844287 0.2802339978 C -3.7594175401 1.1042639092 0.1579305930 C -2.3838765085 -2.2916954179 0.9189445490 C -5.1242717379 -1.0878425043 -0.0870618509 C -5.1367103244 -1.6332718381 -1.4852726228 C -4.1457720245 -1.5749763069 -2.3662385419 H 3.2495648447 0.6781323104 1.2781591756 H 1.5007314924 -0.6702037016 -0.8794364570 H 2.4926852583 1.4532449934 -2.8904969683 H 4.1615039407 1.3105342440 -2.3436745512 H 3.1458877753 -0.1237838161 -2.4603728383 H 1.7792549532 3.1135873871 -0.9855411842 H 2.4285878605 2.8232975701 0.6296154954 H 3.5160086308 3.1429825211 -0.7078866668 H 3.6446668748 -1.7318782318 -0.5656228318 H -1.4997690785 0.1995026218 2.1037330058 H 6.4707564514 -0.3281836494 2.0868315028 H 5.4229473614 0.9254991102 1.4205132182 H 6.8986965596 0.4562556871 0.5842784425 H 7.0364065638 -1.8871864558 -0.5658523408 H 5.6126685149 -2.9308484120 -0.5176541646 H 6.5776153415 -2.6582884852 0.9359591500 H -1.8466883435 1.9810032818 -0.2377119948 H -2.4308698495 2.2491306372 1.3975870381 H -1.8913391412 -2.4434285977 1.8806101386 H -3.2614493247 -2.9331527330 0.8711018146 H -1.6849450685 -2.6292317928 0.1507135635 H -5.9921434895 -0.4342185438 0.0392497660 H -5.2886319942 -1.9170414892 0.6073543262 H -6.0626021054 -2.1240525044 -1.7681311796 H -4.2563561727 -2.0070500305 -3.3519884979 H -3.1963086973 -1.1005626538 -2.1491907946 --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 Bioallethrin CONF205 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 Bioallethrin CONF205 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 Bioallethrin CONF205 water 0 1