%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Novaluron CONF33 water 0 1 Cl 2.2677987601 -1.6683737001 1.0277447378 F 3.6110715689 1.3373005029 1.0760946916 F 4.0369413590 2.3959252125 -0.7475678754 F 6.2671436418 1.7198977564 0.5664474629 F -6.7306009782 -0.2041377877 -2.1031576751 F -6.1076153261 -0.1809831474 2.5217591017 F 7.8038832719 -0.8067462409 0.5412590156 F 6.5088148947 -1.8631146438 -0.8010067832 F 6.4403844777 -2.2890987302 1.3058506745 O 3.4205884343 0.2528701022 -0.8679152007 O 5.6095773496 -0.4243786560 0.6420600023 O -2.8054400977 2.1626714381 -1.5816887892 O -4.2212307644 -1.1068003362 0.5163421956 N -2.1303695184 0.2391568502 -0.5483310220 N -4.3718849688 0.8592654580 -0.6275324605 C 2.0402516155 0.2987037099 -0.8016589313 C -0.7433518444 0.3139991766 -0.6835665348 C 4.1103960694 1.1821459565 -0.1630321840 C 1.3724881437 -0.5697625523 0.0506287411 C 1.3122089510 1.1521960851 -1.6065201555 C -0.0064809180 -0.5660394661 0.1104931750 C -0.0725265026 1.1664537860 -1.5584630688 C 5.5773303794 0.7537354807 -0.0991494197 C -6.3698038938 -0.1828680459 0.2045175474 C -3.0403345258 1.1435750147 -0.9625741596 C -4.8880756588 -0.2043766880 0.0460390672 C -7.2460661366 -0.2039419719 -0.8704563955 C -6.9321668687 -0.2107400821 1.4735989953 C -8.6149372179 -0.2481175771 -0.7123996186 C -8.2935596462 -0.2419649233 1.6836235115 C -9.1287127661 -0.2638350402 0.5756663431 C 6.5854436040 -1.3268184895 0.4143169996 H 1.8223783094 1.8060507125 -2.3008449607 H -0.5155912426 -1.2422969471 0.7855007875 H -0.6028135925 1.8375621911 -2.2125246964 H 5.9914502138 0.6504701165 -1.1055179779 H -2.4861405799 -0.5356265315 0.0049144580 H -5.0166786680 1.5785770022 -0.9330152569 H -9.2631735051 -0.2736697516 -1.5775063784 H -8.6911554820 -0.2491774921 2.6892361717 H -10.1997705868 -0.2942290160 0.7189886363 --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 Novaluron CONF33 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 Novaluron CONF33 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 Novaluron CONF33 water 0 1