%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_Z/gaussian/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization picarbutrazox_Z CONF64 water 0 1 O -4.4219372029 0.0307645546 -0.0101185818 O 1.9845637604 -1.1176519146 1.6923290541 O -4.1933579137 -1.7805246724 -1.3482329521 N -2.5688988509 -1.1207658636 0.1166703644 N -0.5632830002 -1.9175026583 0.7750535940 N 1.2974455422 1.9211426275 1.6383058764 N 2.6249607107 -0.8104858176 0.5402846774 N 3.2885410479 1.8637830843 2.4254497192 N 1.3352882029 2.7199839882 2.6907761544 N 2.5240947622 2.6777322704 3.1495804547 C -5.7351908365 0.4601920368 -0.4851351798 C -6.0229151994 1.6791182438 0.3805064130 C -5.6664642642 0.8677137635 -1.9496021484 C -6.7864218212 -0.6121993096 -0.2346339280 C -3.7808770425 -1.0192770737 -0.4993186022 C -1.5777972337 -2.0768148672 -0.0617223195 C 0.4802858400 -2.7349530943 0.7019090000 C 2.8973170530 0.4308217274 0.4316337184 C 3.6205902946 0.9097262735 -0.7550737210 C 1.5863393444 -2.4811329634 1.6860782127 C -1.6086730620 -3.0978274758 -1.0149997613 C 2.5109651580 1.3888635307 1.4835494318 C 0.5539300032 -3.7707286844 -0.2119805640 C -0.5210904498 -3.9474350482 -1.0725216343 C 3.8740774056 2.2702828142 -0.9258563518 C 4.0598903696 0.0113524991 -1.7333079015 C 4.5554157409 2.7238714577 -2.0470156765 C 4.7341473561 0.4689175629 -2.8501991978 C 4.9872233682 1.8272657133 -3.0115808264 C 0.0755149542 1.6986796336 0.8957045933 H -6.0664944593 1.4162473198 1.4386062588 H -6.9867863142 2.1049497930 0.1036878501 H -5.2647681197 2.4527776691 0.2473216938 H -5.5260264332 0.0214763189 -2.6206032314 H -6.6052626498 1.3504858689 -2.2250361489 H -4.8632293448 1.5873901525 -2.1206498595 H -7.7749198929 -0.1789549330 -0.3922827004 H -6.7464276665 -0.9696897061 0.7952808705 H -6.6946214355 -1.4650665876 -0.9039897021 H -2.3472393501 -0.4276442085 0.8195255118 H 1.2409253057 -2.6729544215 2.7030170551 H 2.4416803073 -3.1313658784 1.4905076581 H -2.4357827974 -3.2260012398 -1.6921499220 H 1.4230097244 -4.4125454137 -0.2541895455 H -0.5085617114 -4.7442585409 -1.8043720738 H 3.5484100612 2.9927840968 -0.1888626130 H 3.8749088420 -1.0481638567 -1.6210943639 H 4.7472652353 3.7823760285 -2.1613001833 H 5.0674996803 -0.2376826297 -3.5988215781 H 5.5189532278 2.1807509748 -3.8851786923 H -0.5874573645 1.0452604475 1.4554805949 H -0.4123249749 2.6523542941 0.7207396909 H 0.3160697336 1.2459817868 -0.0608379247 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_Z/gaussian/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction picarbutrazox_Z CONF64 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_Z/gaussian/water/CONF64/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 picarbutrazox_Z CONF64 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_Z/gaussian/water/CONF64/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point picarbutrazox_Z CONF64 water 0 1