%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1624/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pefurazoate CONF1624 water 0 1 O 0.1750501224 -0.6657732198 0.7889789157 O -1.9938306308 -0.6654225110 -1.4837115537 O -0.8680999744 -0.3479455658 2.7377746538 O 0.4361981850 1.1256441342 -2.1021670472 N -0.4804209365 1.7539372271 -0.1139977261 N 1.8484168567 1.7056465475 -0.4313312782 N 3.9829558778 1.2949501753 -0.0774402349 C -0.3666965013 1.5570592423 1.3316466763 C -1.3573589921 2.3878088623 2.1386826356 C -1.8243097979 1.6389370670 -0.6873595979 C -0.4156649703 0.0753569756 1.7028131612 C 0.5480984104 1.4888772998 -0.9531502649 C -1.2435631959 3.8776742788 1.8621407453 C -2.4081513898 0.2755929362 -0.6025979250 C 0.2082147381 -2.0902759177 0.9684130841 C 0.8188447221 -2.6935995196 -0.2764112319 C -3.3073699854 -0.2674837361 0.2548629652 C 0.7194262864 -4.2098858744 -0.2368963850 C 2.3347851305 2.7760294283 0.2874036230 C 2.8908174127 0.8530340572 -0.6260001687 C -3.4509539493 -1.6371423205 -0.1209629959 C -2.6275016313 -1.8184616129 -1.1783567164 C 3.6488187088 2.5008221108 0.4869373939 C 1.2649340063 -4.9180274455 -1.4358410744 C 1.7909062605 -4.3568351414 -2.5186210573 H 0.6264147077 1.8820750919 1.6507236945 H -2.3833468135 2.0469783709 1.9863442166 H -1.1385180436 2.2060701582 3.1905340664 H -1.7916738519 1.9929340497 -1.7161207177 H -2.4825060409 2.3237221503 -0.1562606663 H -0.2305877065 4.2395418176 2.0457241895 H -1.5091423245 4.1407872070 0.8379369083 H -1.9112143269 4.4321959436 2.5206976499 H -0.8087065077 -2.4573155135 1.1236981421 H 0.7978573986 -2.3341086586 1.8549510423 H 1.8651008099 -2.3868575315 -0.3597676995 H 0.3001241465 -2.3109210093 -1.1583551224 H -3.8122045768 0.2453734086 1.0580258179 H -0.3297741320 -4.5035127941 -0.1161935255 H 1.2254728020 -4.5969881528 0.6539674801 H 1.7364295094 3.6333675246 0.5457885309 H 2.7830613077 -0.0764660619 -1.1618729501 H -4.0821991180 -2.3811477122 0.3363986928 H -2.4082778331 -2.6713202843 -1.8005195956 H 4.3745682175 3.1111440903 0.9994028464 H 1.2054925080 -6.0013449579 -1.3908143032 H 2.1522826580 -4.9636175488 -3.3388026224 H 1.8849483351 -3.2846221132 -2.6406099954 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1624/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pefurazoate CONF1624 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1624/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 pefurazoate CONF1624 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1624/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pefurazoate CONF1624 water 0 1