%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pefurazoate CONF8 water 0 1 O -0.1738120640 -1.1207134685 -0.3679386056 O -2.5820929358 0.1495795250 -1.7765871142 O -1.0416623976 -1.5917654592 1.6452939497 O 0.0237849967 1.7881115542 -2.1610704291 N -0.4610506606 1.5193154627 0.0477671791 N 1.7451854615 1.3719631434 -0.7548499256 N 3.8072182101 0.6933413069 -1.1320863410 C -0.2142959364 0.6330936567 1.1845596023 C -0.8604210518 1.1065289678 2.4794500599 C -1.8587891493 1.8754956493 -0.2039283601 C -0.5593650121 -0.8192078543 0.8568031429 C 0.3679095951 1.5595905829 -1.0226519199 C -0.4393668902 2.5125092768 2.8732493884 C -2.7206318020 0.7192775872 -0.5548269364 C -0.2451971515 -2.4748229812 -0.8419866274 C 1.1244821550 -3.1180546383 -0.8689197627 C -3.6519503410 0.0435394165 0.1612643308 C 1.8023252189 -3.2948772325 0.4915486118 C 2.5135458036 1.8723895359 0.2746327850 C 2.5835317435 0.6739021718 -1.5698877336 C -4.1137349577 -1.0180348107 -0.6730432983 C -3.4262124153 -0.9032249626 -1.8318419650 C 3.7751306254 1.4444303780 0.0172131470 C 2.4008462823 -2.0424163980 1.0509549962 C 2.2415855108 -1.5933330844 2.2911718188 H 0.8614054264 0.6025827541 1.3716820323 H -1.9485043106 1.0311030319 2.4342033103 H -0.5480664766 0.4120409891 3.2600270379 H -1.8864496550 2.6447959241 -0.9736028757 H -2.2623966521 2.3364190284 0.6960154523 H -0.8621382481 2.7723560680 3.8431240996 H 0.6453769169 2.5947221569 2.9605225922 H -0.7733594616 3.2688594770 2.1624662801 H -0.6478445060 -2.4107743849 -1.8521589684 H -0.9426146627 -3.0541316426 -0.2372224139 H 1.7825851747 -2.5605925010 -1.5420879600 H 0.9850775388 -4.0996566061 -1.3279440591 H -3.9683188740 0.2690813186 1.1672629658 H 2.6147317937 -4.0160261828 0.3556775396 H 1.1108255853 -3.7446501250 1.2089404493 H 2.1205646024 2.5147475012 1.0441885471 H 2.2361598924 0.1684138836 -2.4566750213 H -4.8561638443 -1.7627877452 -0.4376335172 H -3.4357156846 -1.4676712779 -2.7503386075 H 4.6648665980 1.6456713410 0.5915062246 H 3.0455349412 -1.4872605492 0.3744369327 H 2.7442861272 -0.6969034457 2.6329307769 H 1.6145733298 -2.1050961216 3.0120353229 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF8/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 CONF8 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF8/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 CONF8 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pefurazoate CONF8 water 0 1