%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pencycuron CONF18 gas 0 1 Cl 1.9122780074 5.1496337435 -0.7079317311 O -1.0973669861 -2.5028759192 -0.3676202893 N -1.5816198293 -0.5144368354 0.6151696929 N 0.6161012193 -1.1971335233 0.3839338106 C -3.0037164267 -0.6519209955 0.3086384498 C -3.7153354310 -1.9021499299 0.8943483664 C -3.3510400135 -0.6311245078 -1.1925474196 C -4.3929673125 -2.5880944016 -0.2934721111 C -4.6337170449 -1.4518147198 -1.2865393989 C -1.1614646074 0.4926575675 1.5623603295 C -0.7125979973 -1.4844732023 0.1701056904 C -0.3894559004 1.6542444601 0.9701908554 C -0.5226827941 2.0157448237 -0.3651486693 C 0.4726663841 2.3921266906 1.7753948531 C 1.7228213869 -1.9916902636 0.0717479398 C 0.1787670921 3.0920480027 -0.8849867257 C 1.1792616201 3.4717551034 1.2712531432 C 1.0269820304 3.8160014970 -0.0626986513 C 2.9694490155 -1.3621053524 0.0953607084 C 1.6618020907 -3.3534225443 -0.2226626602 C 4.1277251875 -2.0699581022 -0.1679440750 C 2.8325221430 -4.0485680341 -0.4855172479 C 4.0690361677 -3.4235041560 -0.4629589397 H -3.4634002690 0.2326068123 0.7524509706 H -4.4636352486 -1.5815240421 1.6231145721 H -3.0271831706 -2.5620438934 1.4186208554 H -2.5688524297 -1.1098339303 -1.7800996602 H -3.4676009552 0.3889324821 -1.5645942245 H -5.3085272358 -3.1104831681 -0.0135692631 H -3.7137266147 -3.3198197124 -0.7318847106 H -4.8359654692 -1.8012298155 -2.2994841636 H -5.4952109272 -0.8529603949 -0.9752753217 H -0.5714947968 0.0418183748 2.3677517218 H -2.0569103720 0.8841980189 2.0486431832 H 0.8553507928 -0.2401322489 0.5872021261 H -1.1720589195 1.4436623945 -1.0155493834 H 0.6020073773 2.1203813824 2.8169125959 H 0.0712367790 3.3620611579 -1.9263683198 H 1.8482420523 4.0348914061 1.9071047821 H 3.0331420471 -0.3022848532 0.3186471164 H 0.7157432106 -3.8669059808 -0.2558559746 H 5.0795082319 -1.5556189019 -0.1442721516 H 2.7670802260 -5.1044855312 -0.7137517648 H 4.9720121258 -3.9805040297 -0.6723054387 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pencycuron CONF18 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pencycuron CONF18 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pencycuron CONF18 gas 0 1