%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF33 water 0 1 O -4.5297792493 0.5970656079 0.0081000143 O -1.2784137954 -0.5209419978 -0.7096023624 N -2.1881636760 1.5994280860 -0.4257834414 N -2.0477630258 2.6164376426 0.4283184146 N -2.3956106675 3.3758335856 -1.6532440905 C -3.8605364085 -1.6655867810 0.6747728309 C -3.5846444058 -0.4241629164 -0.2107103748 C -2.2068885035 0.2223094696 0.0232071228 C -2.8125533265 -2.7580671435 0.4531139069 C -3.9040712011 -1.2993062879 2.1582079808 C -5.2243006258 -2.2326136836 0.2620591147 C 0.0502325324 -0.4396588754 -0.4238295488 C -2.4074244054 2.0660061339 -1.6556180233 C 0.6106370411 0.4059089785 0.5251396809 C 0.8715501344 -1.2861367083 -1.1635386137 C -2.1746565465 3.6554603429 -0.3533906963 C 2.8268068705 -0.4342316439 -0.0148873166 C 1.9854678160 0.3969613997 0.7192868416 C 2.2377648658 -1.2784859369 -0.9600395728 C 4.2892584986 -0.4097294814 0.1835673837 C 5.1581185692 -0.5754139355 -0.8971257807 C 4.8404718068 -0.2076234477 1.4507335369 C 6.5328064904 -0.5368715334 -0.7177282502 C 6.2152081887 -0.1661921895 1.6298477753 C 7.0680927311 -0.3297560312 0.5464620158 H -3.6106662887 -0.7503638862 -1.2616581175 H -1.9641950704 0.2559920781 1.0888588984 H -1.8334192774 -2.4959593458 0.8546265751 H -3.1268977900 -3.6709872770 0.9625934460 H -2.6896116265 -3.0016563848 -0.6036828081 H -4.6451769727 -0.5287696087 2.3712489717 H -2.9395991832 -0.9493599171 2.5317818871 H -4.1672021911 -2.1774673139 2.7504923820 H -6.0519938323 -1.5551670318 0.4831010836 H -5.4296169411 -3.1555871940 0.8064175494 H -5.2562545980 -2.4683027473 -0.8043018003 H -5.3901005241 0.2762836770 -0.2790395074 H -2.5605276054 1.4334225792 -2.5156938974 H 0.0167966185 1.0953541562 1.1086032921 H 0.4342741883 -1.9538555638 -1.8946947290 H -2.1017082607 4.6611573713 0.0288849912 H 2.4008016167 1.0834355098 1.4458075279 H 2.8510144567 -1.9576224458 -1.5385169873 H 4.7592942238 -0.7132639130 -1.8943116977 H 4.1924361535 -0.0983934877 2.3113745755 H 7.1867748979 -0.6594513644 -1.5711610969 H 6.6204593589 -0.0115304537 2.6212661339 H 8.1404832487 -0.2965178455 0.6862545612 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RR CONF33 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF33/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 bitertanol_RR CONF33 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RR CONF33 water 0 1