%chk=CoIII_alk_iso_ins.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) IOP(1/8=4) coments 1 1 Co 1.44213800 -0.60263300 -0.46411500 C -0.88203600 0.90986600 -0.29688100 C -1.71514900 2.01310600 -0.16323800 C -1.16450500 3.28192900 -0.32642200 C 0.18317200 3.41575300 -0.62982000 C 0.95252500 2.26288600 -0.73891700 N 0.42855600 1.05180600 -0.56182600 H -2.77633000 1.89153800 0.05502900 H 0.64679600 4.38994200 -0.78122600 H 2.01407200 2.30737800 -0.97902900 C -1.33309300 -0.49309700 -0.23854800 C -2.65629600 -0.86274400 -0.03661900 N -0.36520100 -1.40603800 -0.47181900 C -2.99095300 -2.21174800 -0.10553900 H -3.41827300 -0.11011300 0.16532400 C -0.70293600 -2.69063600 -0.57605500 C -2.00651900 -3.14230900 -0.40020100 H 0.07991700 -3.40566500 -0.81531000 H -2.22275000 -4.20601300 -0.49261600 C -2.06394500 4.49055100 -0.18821200 F -3.01895700 4.48288900 -1.12211100 F -1.39158400 5.63288200 -0.30770600 F -2.67274400 4.49978300 1.00027600 C -4.42542100 -2.62675900 0.13974700 F -5.26237800 -1.95177500 -0.65175100 F -4.61596900 -3.92500600 -0.08189000 F -4.78270100 -2.37374500 1.40161600 C 3.31384600 0.69094900 1.83177100 H 3.96696700 1.12297600 2.58928300 C 2.12017600 0.07494200 2.26649000 C 3.70864900 0.80570300 0.49503300 O 3.05462800 0.37808800 -0.51427700 C 1.79773500 0.03999500 3.73302800 H 2.44944900 0.69609900 4.32290100 H 0.74598600 0.32291500 3.88429300 H 1.91521200 -0.99477400 4.09347200 C 4.99148700 1.50115800 0.14527100 H 4.76351700 2.39449200 -0.45740500 H 5.56294600 1.80046800 1.03207200 H 5.59775600 0.83019600 -0.48117700 O 1.28389000 -0.48630100 1.50443500 H 2.11259947 -1.14436750 -2.29790913 C 3.85949848 -1.76764298 -3.76454755 H 4.23754221 -2.16391999 -4.71004931 H 4.13431793 -0.74404950 -3.49972254 C 3.07135461 -2.50347225 -2.95888466 C 2.68176564 -3.91163551 -3.27564405 C 2.83752726 -4.43036298 -4.57043574 C 2.14641278 -4.74409350 -2.28208512 C 2.45029287 -5.73580120 -4.86535717 H 3.28401613 -3.81434610 -5.35424668 C 1.75633611 -6.04947286 -2.57828839 H 2.02589135 -4.36227732 -1.26551869 C 1.90494759 -6.55020152 -3.87147671 H 2.58505154 -6.12273123 -5.87825340 H 1.33436224 -6.67882890 -1.79110020 H 1.60432918 -7.57467803 -4.10325093 C 2.55439919 -1.93452323 -1.73880706 C 2.59117577 -1.97233137 -0.38753606 C 3.23675514 -2.73442738 0.67547808 H 3.36262825 -3.78726867 0.38142824 H 4.23011420 -2.32072644 0.90536099 H 2.63472346 -2.70690683 1.59655813 --link1-- %chk=CoIII_alk_iso_ins.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read