%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF238/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF238 gas 0 1 O -0.2998445829 -1.0589077867 0.4328307438 O -2.3679451489 -0.1348858384 -1.9640241844 O -1.5495544925 -0.9101039428 2.2895044491 O 0.3123217198 1.3372333404 -2.0801667099 N -0.5702140169 1.6076721183 0.0016316026 N 1.7491662713 1.3531218505 -0.3292188248 N 3.8350980567 0.6747646261 -0.1277525312 C -0.5366245748 1.0809359719 1.3630496909 C -1.3660708450 1.8996259441 2.3467409911 C -1.8882027984 1.8247771268 -0.5930075498 C -0.8937349353 -0.4076134287 1.4216157295 C 0.4479070335 1.4152629388 -0.8892532743 C -0.9553994140 3.3631120957 2.3939492116 C -2.6709527120 0.5904198443 -0.8696561521 C -0.4602616794 -2.4797262146 0.3312947592 C 0.7572897759 -3.0423938235 -0.3685273971 C -3.6919096645 0.0014310014 -0.1977144057 C 2.0388963888 -2.9427476214 0.4603774439 C 2.3294969862 2.1521503805 0.6322665948 C 2.7168468863 0.4960056263 -0.7600773174 C -4.0350079710 -1.1697187152 -0.9338373195 C -3.1947409654 -1.1920763349 -1.9943862241 C 3.6118652858 1.7125664967 0.7342531392 C 3.2131625837 -3.5474664690 -0.2419812168 C 4.3346361540 -2.9044938872 -0.5409760023 H 0.4978445272 1.1285783914 1.7131223136 H -2.4330797440 1.8063409784 2.1346990183 H -1.2346228225 1.4521974633 3.3318238724 H -1.7552213440 2.4042951739 -1.5055243002 H -2.4694517014 2.4461840836 0.0874767852 H -1.0664243726 3.8606588766 1.4299461108 H -1.5618611101 3.9082770356 3.1161223739 H 0.0859502748 3.4726927584 2.7016950521 H -1.3732476354 -2.6781768156 -0.2336018266 H -0.5781945446 -2.9173290530 1.3246162579 H 0.8910864754 -2.5512928163 -1.3361569949 H 0.5482924735 -4.0934181193 -0.5900355390 H -4.1440648716 0.3508717105 0.7160483420 H 1.8780243712 -3.4619428143 1.4123966336 H 2.2579676607 -1.9021952190 0.7078528892 H 1.8054312260 2.9664668824 1.1019166735 H 2.5262522141 -0.2437057488 -1.5219454816 H -4.8031397357 -1.8886616827 -0.7039701977 H -3.0817788262 -1.8677880572 -2.8260916740 H 4.3911570602 2.0934806529 1.3744849769 H 3.1127384725 -4.5931478364 -0.5228720748 H 5.1454354449 -3.4040189677 -1.0543685796 H 4.4882028528 -1.8621416311 -0.2855989308 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF238/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF238 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF238/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF238 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF238/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF238 gas 0 1