%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Tetraniliprole CONF218 octanol 0 1 Cl 1.0921670892 2.1573170296 -0.8617085160 F -5.8608144066 2.5167153906 -0.3008644375 F -4.2562331434 1.5241113655 -1.3255274185 F -6.0642245752 0.4443181834 -0.8461853233 O 2.7848446650 -0.3075131990 0.7951700288 O -0.9734850865 -1.9262186104 -1.6421671829 N 0.8462112002 1.3872192412 2.0378471691 N 1.1106001083 -1.7542165224 0.2728901961 N -0.1770019913 1.8918763582 2.7108867453 N -3.4425512968 0.8774976709 2.5408282342 N 2.6894008690 2.6171402458 2.7216278929 N -3.5941240868 1.5602173436 1.4433592600 N -4.2950478384 -0.0981844304 2.6800591197 N 0.0381085256 -0.8905309510 -3.3646529869 N -5.0603903876 -0.0703818814 1.6414909455 N 4.4024376147 -5.0262981475 -4.6252890132 C 0.6413113879 0.0904722058 1.6887363852 C -1.0504269687 0.9121046572 2.8190725694 C 1.8158236375 -2.4563495361 -0.7197278862 C -0.5875762898 -0.2550265651 2.1928653577 C -2.3634399247 1.1251690776 3.4869767659 C 1.6267688387 -0.6658325375 0.8924281705 C 2.9804500715 -3.1631658090 -0.4087597570 C 1.3174758324 -2.4242974578 -2.0304630968 C 1.9346050867 2.2376610198 1.7172909468 C 3.6449290521 -3.8127778917 -1.4431384479 C 1.9891467117 -3.0843850522 -3.0421833940 C 3.1611943829 -3.7739787154 -2.7445264297 C 3.5077010022 -3.2757169067 0.9877289511 C 0.0261944429 -1.7231427820 -2.3251240658 C 2.1374134037 2.6618495815 0.4088213825 C 3.2038980660 3.5040032275 0.1498896584 C -4.6163810439 0.9454396807 0.9007484109 C 3.7053453537 3.4337993572 2.4787915829 C 4.0056774207 3.8963752978 1.2085005510 C 3.8517220300 -4.4633775795 -3.7845648846 C -5.2068972955 1.3588691300 -0.4055654817 C -1.1417443686 -0.1637983610 -3.7752594155 H -1.0855821783 -1.2104391450 2.1348690891 H -2.4520254427 2.1451041171 3.8578426646 H -2.5188577876 0.4376665976 4.3164875018 H 0.1027383592 -1.8366385806 0.2272769703 H 4.5448235291 -4.3735889382 -1.2243846445 H 1.6078658635 -3.0798083569 -4.0550069320 H 4.0291675813 -4.2232354175 1.1181973301 H 4.2178574796 -2.4795481729 1.2129649994 H 2.7113555998 -3.2277592870 1.7297663363 H 3.4002639570 3.8519810126 -0.8551883452 H 0.9019728272 -0.7287089234 -3.8574937778 H 4.3050741633 3.7268865832 3.3313551455 H 4.8481384795 4.5542613930 1.0477934089 H -1.5386105129 0.4443866282 -2.9613933050 H -1.9287853216 -0.8356331595 -4.1195175863 H -0.8713942281 0.4950402854 -4.5954345509 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Tetraniliprole CONF218 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Tetraniliprole CONF218 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Tetraniliprole CONF218 octanol 0 1