%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF77/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization picarbutrazox_E CONF77 water 0 1 O -4.7127256358 1.7116346486 -1.6670665935 O 2.5059066736 1.2348361518 0.9795035430 O -3.5226913743 0.6408771183 -3.2677031468 N -2.5345794112 1.6671692040 -1.4820664132 N -0.4237685705 1.8965006281 -0.7070466422 N 0.2652512087 -2.1734928132 1.8313582347 N 1.7224124538 0.2231771738 1.4040905236 N 1.8481689061 -2.8371526019 3.1191302391 N -0.1455462245 -3.2669146280 2.4527037123 N 0.8038328681 -3.6499375318 3.2150084516 C -6.0406339926 1.4878967083 -2.2331872795 C -6.9549574406 2.1674526842 -1.2238552719 C -6.1708098914 2.1671763063 -3.5886259505 C -6.3601674732 0.0015533771 -2.2990253763 C -3.5991293888 1.2801628535 -2.2402600742 C -1.1853781645 1.4026862972 -1.6781713792 C 0.8875633296 1.7093114572 -0.7504303610 C 2.3547124061 -0.7895730612 1.8512623581 C 3.8188743810 -0.9279102631 1.9887509581 C 1.6861696345 2.2483996981 0.4043815106 C -0.6572299180 0.6992374860 -2.7594648335 C 1.5090934741 -1.9066757778 2.2551686996 C 1.5131416417 1.0265421353 -1.7836493921 C 0.7148597015 0.5224146427 -2.7961438095 C 4.4698070979 -1.9844274340 1.3553363924 C 4.5554851523 -0.0100266733 2.7343897149 C 5.8471297254 -2.1116867988 1.4531748203 C 5.9308095670 -0.1494670188 2.8410495176 C 6.5791045782 -1.1957489788 2.1968257250 C -0.5909063099 -1.5019595922 0.8713068501 H -6.8615055443 1.7180936377 -0.2340521938 H -7.9919664348 2.0622235844 -1.5409118953 H -6.7379048066 3.2335203944 -1.1414637125 H -7.2139811693 2.1287359958 -3.9030755185 H -5.8839247563 3.2179722991 -3.5302373408 H -5.5792120164 1.6880154660 -4.3654622016 H -7.4110448975 -0.1206406866 -2.5622293965 H -6.2069944063 -0.4766099304 -1.3305734598 H -5.7743258114 -0.5294842647 -3.0457252797 H -2.7327650921 2.1928356621 -0.6414676987 H 2.3857514403 3.0188174965 0.0783848058 H 1.0225748378 2.6801689469 1.1562418708 H -1.2771948706 0.3033289187 -3.5454528064 H 2.5863948040 0.8933225431 -1.7965601746 H 1.1579627360 -0.0143299600 -3.6245222556 H 3.9016477032 -2.7021656102 0.7762504724 H 4.0577012417 0.8034647555 3.2465249844 H 6.3475698471 -2.9293234889 0.9509099212 H 6.4968660234 0.5617632942 3.4280930753 H 7.6533782369 -1.2984075365 2.2767378862 H -1.3955481709 -2.1833730653 0.6136196929 H -1.0076334514 -0.5953075555 1.2998378955 H -0.0252980291 -1.2594815368 -0.0240374309 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF77/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_E CONF77 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF77/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_E CONF77 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/picarbutrazox_E/gaussian/water/CONF77/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point picarbutrazox_E CONF77 water 0 1