%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_Z CONF2 water 0 1 Cl 0.4809113232 -0.2635874740 -1.8838353351 Cl -4.4753147511 0.9571692998 -0.2605289269 O 0.5213480325 -3.0936950334 -0.1861280968 N 1.4065525735 -2.3904375570 0.5770337537 N 3.5149639044 1.9520004587 -0.6199772867 C 1.8121187689 -0.3705664850 1.7887860777 C 0.9438150429 -1.2688426285 0.9578622694 C -0.4063570875 -0.7615074250 0.6189531106 C 2.1163183623 0.8821014343 1.0120203060 C -0.7150758596 -0.2592139413 -0.6406940563 C -1.3897036959 -0.7231538505 1.6010474254 C 1.2887675278 1.9966290882 1.0433144059 C 3.2122732148 0.9222562489 0.1576405007 C -1.9622312375 0.2733646493 -0.9234369092 C -2.6487028329 -0.2081023234 1.3432189153 C -2.9178982313 0.2899389411 0.0791371624 C 1.5854257795 3.0764488772 0.2263333669 C 2.7032388048 3.0039182091 -0.5874849548 C 1.1249534722 -4.2742175596 -0.6792443262 H 1.2902960461 -0.1198047519 2.7156603377 H 2.7308185114 -0.8928452824 2.0556213737 H -1.1675292565 -1.1044512233 2.5894009441 H 0.4241113545 2.0240799532 1.6952845346 H 3.8825384693 0.0701421099 0.1087426769 H -2.1821008494 0.6671460737 -1.9058418580 H -3.4007890053 -0.1944551199 2.1190981195 H 0.9639070565 3.9610317700 0.2182580438 H 2.9588972934 3.8321719052 -1.2375836707 H 1.9796013224 -4.0580127032 -1.3238283292 H 0.3607315502 -4.7770153078 -1.2680213860 H 1.4436184692 -4.9390508310 0.1267609327 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrifenox_Z CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF2/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 pyrifenox_Z CONF2 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_Z CONF2 water 0 1