%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Cadusafos CONF860 gas 0 1 S 1.4561455647 0.0003496835 -1.0574139225 S -1.7808378018 -0.5141080902 -0.9317356935 P -0.2419792300 0.5043175999 0.0271534776 O -0.5667120070 2.0021169226 -0.4491478988 O -0.1196329460 0.2740513856 1.4856384132 C 2.7508102022 -0.0868933697 0.2571169562 C -1.4628782771 -2.2252088535 -0.3203331965 C 3.5471208755 1.2077401846 0.3525490790 C -2.1142850857 -2.4422538835 1.0404746961 C 3.6352530051 -1.2785642199 -0.0779487860 C -1.9642621486 -3.1735124942 -1.3993839022 C 2.7378648071 2.4262606513 0.7647599334 C -1.7777087699 -3.7978711980 1.6501984411 C -1.6176252226 2.7408719314 0.1959514151 C -1.1040247535 3.5179353516 1.3866168671 H 2.2263473448 -0.2711356439 1.1959690045 H -0.3767734528 -2.3291999735 -0.2344892884 H 4.0478371997 1.3951261838 -0.6015632249 H 4.3431515622 1.0373651928 1.0852140429 H -1.7837990670 -1.6549386469 1.7176206112 H -3.1976580957 -2.3347497262 0.9380694691 H 4.1275422436 -1.1556112114 -1.0437572077 H 3.0653030944 -2.2058618337 -0.1043755062 H 4.4156215141 -1.3827430455 0.6778448766 H -1.4746210417 -2.9833358111 -2.3531667565 H -3.0414965697 -3.0759198096 -1.5440416600 H -1.7596316027 -4.2076531422 -1.1219303394 H 2.0188594798 2.7072428404 -0.0034964310 H 3.3921280100 3.2822595589 0.9295958786 H 2.1870440870 2.2439966884 1.6883203400 H -2.1782595995 -4.6297077483 1.0705605574 H -2.1919239872 -3.8767763997 2.6550166241 H -0.6983595374 -3.9376258170 1.7321934894 H -2.4319049793 2.0721284297 0.4908662606 H -2.0105949903 3.4104093695 -0.5689633558 H -1.9093286497 4.1261903417 1.8001473565 H -0.7469697426 2.8502406052 2.1686803797 H -0.2919823257 4.1863793915 1.1014433495 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Cadusafos CONF860 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 Cadusafos CONF860 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Cadusafos CONF860 gas 0 1