%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF11 water 0 1 O 3.0165311361 2.3802218385 0.6530015412 O 1.0672721367 0.5888934967 0.9241959014 N 2.1736329478 -1.0891061230 -0.2409418398 N 2.0653909817 -1.6557187010 -1.4475794333 N 2.5163257206 -3.2030472600 0.1118674963 C 4.5698740554 0.9280163247 -0.4416526297 C 3.3242119033 1.0181268224 0.4689559000 C 2.0424933540 0.3389163545 -0.0547005721 C 5.1365666834 -0.4955333892 -0.4842518781 C 4.2721159384 1.3999771913 -1.8655318904 C 5.6545171217 1.8249076642 0.1691233496 C -0.2579621083 0.4669046379 0.6342435061 C 2.4433529177 -2.0226359860 0.6756421754 C -0.7681816863 0.0231136292 -0.5788221774 C -1.1285475404 0.8222734267 1.6607237280 C 2.2817418270 -2.9181806839 -1.1846207045 C -3.0324863964 0.2816227732 0.2652981952 C -2.1435649270 -0.0647718635 -0.7481823133 C -2.4942302747 0.7315137751 1.4734443489 C -4.4918079201 0.1730923586 0.0736973639 C -5.0416151816 -0.8910361971 -0.6439666669 C -5.3570569510 1.1300057979 0.6079320734 C -6.4131484454 -0.9942640829 -0.8229979083 C -6.7286383839 1.0264601539 0.4294265172 C -7.2630998617 -0.0360102298 -0.2871083162 H 3.5840499772 0.5471091041 1.4298548310 H 1.7601286395 0.7588954135 -1.0238436306 H 5.2521141887 -0.9198071102 0.5154996018 H 4.5424027209 -1.1828937366 -1.0838118940 H 6.1280590856 -0.4752628157 -0.9400640520 H 5.1937781699 1.4265473601 -2.4497854577 H 3.8467142944 2.4041037447 -1.8867906834 H 3.5867003552 0.7314266932 -2.3900134142 H 6.5875957733 1.6987507616 -0.3825461900 H 5.8543224963 1.5599308502 1.2102468909 H 5.3962496240 2.8819424091 0.1356662396 H 2.3640343910 2.4557891181 1.3568666934 H 2.5694481204 -1.8112063390 1.7255829305 H -0.1309751738 -0.2602530331 -1.4045702814 H -0.7305622347 1.1645082025 2.6074688255 H 2.2651757799 -3.6660695768 -1.9614570914 H -2.5192533647 -0.3998810256 -1.7065162033 H -3.1489869201 0.9982680559 2.2932595207 H -4.3954604289 -1.6593839202 -1.0499648265 H -4.9563523533 1.9758661531 1.1527367792 H -6.8185216080 -1.8317310268 -1.3755933530 H -7.3808285408 1.7830439091 0.8456650804 H -8.3330227670 -0.1169177149 -0.4261837953 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RS CONF11 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF11/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 bitertanol_RS CONF11 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF11 water 0 1