%chk=CoII_acac_ald_alk_prod.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 3 Co -1.27417700 -0.18370600 -0.50458700 C 1.36009100 0.74550400 -0.26060200 C 2.44342400 1.61198600 -0.14504100 C 2.20190100 2.97947000 -0.20235200 C 0.90156600 3.44877600 -0.36884900 C -0.12416000 2.51946100 -0.47741300 N 0.10784500 1.20696500 -0.42674600 H 3.45471600 1.23031300 -0.01298500 H 0.67724300 4.51533600 -0.41408400 H -1.16635400 2.81638700 -0.60530800 C 1.45845000 -0.73003900 -0.20669500 C 2.63976900 -1.43543900 -0.01912700 N 0.27776100 -1.36490700 -0.34845200 C 2.58002200 -2.82751500 0.02287800 H 3.59148200 -0.91638500 0.09551100 C 0.22205000 -2.69436300 -0.31078500 C 1.36028600 -3.47327000 -0.12549000 H -0.76859500 -3.13591800 -0.43102000 H 1.27684600 -4.55926800 -0.09839500 C 3.33534900 3.97397900 -0.08192300 F 4.51978200 3.37839800 0.04801000 F 3.16379200 4.76684700 0.97938100 F 3.39520700 4.76193900 -1.15879000 C 3.86066800 -3.60251400 0.23910300 F 4.41066500 -3.29639400 1.41782200 F 3.66291500 -4.91887900 0.21665600 F 4.76131100 -3.31178200 -0.70359000 C -4.37027200 -0.41054300 -1.38917600 H -5.40328200 -0.48391700 -1.72771700 C -3.65735900 -1.59985500 -1.17257000 C -3.84494500 0.86779600 -1.13424600 O -2.65377700 1.09535700 -0.75753100 C -4.32193200 -2.92680400 -1.39753100 H -5.32398100 -2.82677900 -1.83193600 H -3.69303000 -3.54339600 -2.05722400 H -4.39843600 -3.45325600 -0.43302500 C -4.71929300 2.07953800 -1.27506100 H -4.23163800 2.80935800 -1.93889800 H -5.71579400 1.83670000 -1.66336300 H -4.82258600 2.55478200 -0.28654300 O -2.45761500 -1.65396000 -0.75253300 C -4.07894722 -0.17256340 2.18855455 H -3.64022900 -0.74854800 1.34522300 C -3.23903500 0.75143000 2.74038400 H -3.60451500 1.47298800 3.47722300 C -1.79144400 0.60571400 2.61570500 H -1.18725400 1.08530900 3.41528800 O -1.21055600 -0.00243000 1.72735300 C -5.56552100 0.03191200 2.09098100 H -5.93180100 0.78360700 2.80373500 H -5.96876200 0.25555200 1.08932500 H -5.96517200 -0.95740600 2.36792900 H -4.95369769 0.42652606 4.19666589 C -6.45746969 -2.56836494 4.48189989 H -7.10363769 -3.16850294 5.12835789 H -6.31633869 -2.91705794 3.45565489 C -5.86518569 -1.44545194 4.92540089 C -6.10778269 -0.92002694 6.30053489 C -7.35568869 -1.06748094 6.92714889 C -5.08319269 -0.26650394 7.00293289 C -7.56543369 -0.59415694 8.22093389 H -8.17793069 -1.54421494 6.38807689 C -5.29232669 0.20609406 8.29814689 H -4.10331269 -0.13961994 6.53572689 C -6.53392369 0.04298506 8.91274189 H -8.54554269 -0.71534994 8.68866789 H -4.47819669 0.70415906 8.83026289 H -6.69992569 0.41677206 9.92591489 C -4.92267269 -0.66574694 4.07274189 C -4.05000569 -1.18999094 3.22799989 C -3.53958369 -2.47770294 2.74783689 H -3.78014569 -3.28548794 3.46523089 H -3.98497769 -2.74363094 1.77557089 H -2.44585369 -2.45166194 2.61556389 --link1-- %chk=CoII_acac_ald_alk_prod.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoII_acac_ald_alk_prod.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoII_acac_ald_alk_prod.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoII_acac_ald_alk_prod.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read