%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1244/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pefurazoate CONF1244 water 0 1 O -0.0695700292 -1.6754202505 0.6554434670 O -2.7649001050 0.2856524688 -1.7713783781 O -0.0877669816 -0.8563030875 -1.4179364313 O -0.3516280563 3.9125865037 -0.8820172495 N -0.4459751857 1.7128783911 -0.3114033912 N 1.5332561066 2.6875465831 -1.1252543768 N 3.6282740045 3.3132264324 -1.3967062335 C 0.2445877894 0.6570463007 0.4248306097 C -0.0020224649 0.7412958434 1.9330355677 C -1.8956712519 1.8106774398 -0.0984277470 C -0.0244869288 -0.6985444759 -0.2227919603 C 0.1757697693 2.8261529371 -0.7561647965 C 0.3604937782 2.1089665041 2.4918103426 C -2.5971009690 0.5559722976 -0.4539495462 C -0.2396772144 -3.0196389950 0.1754639721 C -0.1049920189 -3.9552483429 1.3530386538 C -3.1153511314 -0.4515034025 0.2893805697 C 1.2865901408 -3.9415711916 1.9861700298 C 2.1589074503 1.6654654715 -1.8096568128 C 2.4713590855 3.6549690265 -0.9166031684 C -3.6231473512 -1.4145630837 -0.6330608391 C -3.3751754438 -0.9149524944 -1.8645312939 C 3.4408189598 2.0772200656 -1.9662317352 C 1.3886415411 -4.9035389566 3.1250542189 C 2.1956362814 -5.9572279706 3.1621732175 H 1.3207081245 0.7964555720 0.2952903244 H -1.0320027377 0.4889829826 2.1900250104 H 0.6253427355 -0.0112377142 2.4106525968 H -2.2754595998 2.6323419665 -0.7015839420 H -2.1184258610 2.0575890906 0.9410556503 H -0.3104843536 2.8990423480 2.1521313425 H 0.3071308754 2.0949427172 3.5799308733 H 1.3787828272 2.3966923904 2.2211974601 H 0.5136027113 -3.2401103404 -0.5837078115 H -1.2257773189 -3.1100330708 -0.2848065416 H -0.3276869299 -4.9596357268 0.9852955873 H -0.8682325163 -3.7250180515 2.1014738167 H -3.1318994908 -0.5070899835 1.3657241880 H 1.5111935955 -2.9346962097 2.3508169181 H 2.0371976416 -4.1793886368 1.2274762271 H 1.6424942431 0.7847702200 -2.1489324125 H 2.2484711097 4.5687331630 -0.3897780580 H -4.1044590712 -2.3510626345 -0.4056969214 H -3.5789767591 -1.2771359943 -2.8590275999 H 4.2393903157 1.5532904619 -2.4657683020 H 0.7343341840 -4.7118669023 3.9715324972 H 2.2198412162 -6.6232812509 4.0150725295 H 2.8648992290 -6.1929478034 2.3424425536 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1244/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 CONF1244 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1244/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 CONF1244 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1244/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pefurazoate CONF1244 water 0 1