%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1819/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pefurazoate CONF1819 water 0 1 O 1.2072395992 -1.6008213412 -0.1794572535 O -2.3823738480 2.4230176785 0.7609680601 O 0.2204440114 -2.5997710068 -1.9266233351 O 1.2675065200 0.5971410084 -2.1355355952 N -0.2268806227 0.6037852024 -0.4434672171 N 1.2997454808 2.3784166198 -0.7369973957 N 1.4302419505 4.5051079248 -0.1745156310 C -0.7910474632 -0.6356660754 -0.9667078158 C -1.6197195943 -0.4629249530 -2.2376708171 C -0.5011354850 0.8895539001 0.9672887628 C 0.2761311101 -1.7162747895 -1.1081168291 C 0.7847686229 1.1314038645 -1.1566471755 C -2.7445094145 0.5469508872 -2.0796079434 C -1.9214179806 1.2348061782 1.2162059759 C 2.3073195633 -2.5260336726 -0.1273582661 C 2.2165429265 -3.3949883300 1.1069149575 C -2.9263276469 0.5553828576 1.8188713544 C 1.0128979245 -4.3233412218 1.1225212862 C 2.6271932493 2.7319886569 -0.8519170483 C 0.6276024199 3.4977186361 -0.3357933954 C -4.0867573001 1.3824136524 1.7239558823 C -3.6957289371 2.4983130464 1.0689998602 C 2.6837369103 4.0345347164 -0.4824390802 C 0.9504788937 -5.2577462668 2.2898662819 C 1.8256777243 -5.3460017041 3.2856115326 H -1.4761901815 -1.0051686196 -0.1955636798 H -0.9847314848 -0.1872216313 -3.0797265625 H -2.0471932008 -1.4366248595 -2.4785960015 H 0.1657692302 1.6700137091 1.3289350346 H -0.2627625195 0.0005059082 1.5545612857 H -3.3514652617 0.5708413637 -2.9845913512 H -3.4051820886 0.2905121002 -1.2492744840 H -2.3721615348 1.5575117071 -1.9155478442 H 3.2067332290 -1.9121287337 -0.0917664241 H 2.3448584073 -3.1293839061 -1.0340836570 H 2.2240303630 -2.7649888907 2.0003217169 H 3.1388106858 -3.9814765194 1.1363673099 H -2.8514547108 -0.4195456735 2.2736238767 H 0.9899728743 -4.9183690850 0.2029091101 H 0.0829781724 -3.7444755498 1.1094780983 H 3.3899211439 2.0343935423 -1.1521098038 H -0.4423877879 3.5274380420 -0.2152401404 H -5.0766130639 1.1701360837 2.0931544706 H -4.2115056137 3.3961372134 0.7691574475 H 3.5577003346 4.6619431873 -0.4179767007 H 0.0898153351 -5.9200326697 2.2990232421 H 1.6856834305 -6.0605769689 4.0866092675 H 2.7088556763 -4.7223314718 3.3519996436 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1819/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 CONF1819 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1819/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 CONF1819 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1819/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pefurazoate CONF1819 water 0 1