%chk=cluster_model_staffetta_prot_TS_reag3_prod.chk %nproc=16 %mem=64GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(tight,QST2,MaxStep=5) scrf=(cpcm,solvent=water,read) iop(7/90=-1) Reac -4 1 C -1 124.89929400 62.35975400 122.27615100 C 0 126.23756600 62.15578900 122.98038500 O 0 126.27821900 61.03662000 123.69241500 O 0 127.15591900 62.95945800 122.88906200 H 0 124.55616900 63.38350800 122.45870000 H 0 124.14942600 61.64901000 122.62929600 C -1 129.03078100 55.06646600 123.79517000 C 0 129.64226600 55.46597600 122.47180900 O 0 128.89116700 55.68344500 121.48882000 O 0 130.91625300 55.58117500 122.45330000 H 0 129.31679500 55.82269400 124.53695700 H 0 129.48702800 54.12628800 124.13239100 C -1 130.58075100 59.06926400 124.72958900 C 0 129.17740800 59.48485500 124.24952900 O 0 128.75292200 58.95055000 123.18566700 O 0 128.55669600 60.35825300 124.92510900 H 0 131.26390400 59.91835500 124.59259700 H 0 130.95655000 58.23249100 124.13550600 H 0 127.19938800 60.85024000 124.10086200 P 0 129.65811000 57.86346600 116.69698100 P 0 127.53738300 55.87931800 117.56317800 P 0 126.22256300 57.79860800 119.52618000 C -1 130.95183900 55.59599300 116.22200400 O 0 130.58430300 56.88147200 115.73077800 O 0 130.20888700 57.82958700 118.11771600 O 0 128.59171500 55.48481800 118.60899300 O 0 125.52047300 58.98440200 118.89673000 O 0 129.55149500 59.15951200 115.95555600 O 0 127.05777900 54.81224100 116.62100000 O 0 127.72085300 58.05324000 119.85931000 O 0 128.20650200 57.10110300 116.63602600 O 0 126.28575300 56.60922200 118.23743100 O 0 125.46210200 57.04803200 120.62188900 H 0 130.11261700 55.09405200 116.71161600 H 0 131.76114300 55.67813400 116.95827500 Mg -1 129.38442400 56.96777900 119.86774100 O 0 131.17295700 55.55609000 119.75538200 H 0 131.17090200 55.36067200 120.72867300 H 0 130.52314600 54.95315000 119.34881000 O 0 126.14439300 57.51742300 123.25641700 H 0 126.92560300 58.09928600 123.19575100 H 0 125.91520000 57.35787600 122.30331500 O 0 130.49615500 58.09283000 121.28453100 H 0 129.83535200 58.44890100 121.94684400 H 0 130.90641200 57.33502900 121.76015400 H -1 131.28412000 54.98285200 115.41036900 H -1 127.96573800 54.96920200 123.82490900 H -1 130.63117500 58.79779900 125.76388000 H -1 125.01377800 62.24109100 121.21888700 Prod -4 1 C -1 124.89942600 62.35955500 122.27618400 C 0 126.23350500 62.12298600 122.96497000 O 0 126.20446500 61.10580200 123.82952900 O 0 127.21134100 62.83131700 122.77739200 H 0 124.57544400 63.38656800 122.48418900 H 0 124.13913600 61.65919200 122.62722300 C -1 129.03081700 55.06644200 123.79515200 C 0 129.59722300 55.90671100 122.68364300 O 0 128.79246200 56.38161700 121.83004600 O 0 130.85631300 56.05025500 122.65506400 H 0 129.37569100 55.45740100 124.76077100 H 0 129.46063800 54.05988500 123.70991000 C -1 130.58080900 59.06927700 124.72956800 C 0 129.24714100 59.64840500 124.24184000 O 0 129.02656000 59.53124400 122.99167100 O 0 128.47980100 60.22624100 125.05546200 H 0 131.36252700 59.82088000 124.54976300 H 0 130.84226900 58.19390500 124.12875700 H 0 127.12052000 60.90293700 124.20774500 P 0 128.98450800 57.23689900 116.75508400 P 0 127.95870500 54.63270700 118.03107100 P 0 126.40652600 58.63107800 120.45659500 C -1 130.95180000 55.59599400 116.22199300 O 0 130.01230500 56.52095700 115.67494900 O 0 129.84506200 57.55445200 117.98821800 O 0 128.79495200 55.08575700 119.28803600 O 0 126.15820700 60.11377200 120.58202900 O 0 128.31912700 58.35793000 116.01145900 O 0 128.70396000 53.60018800 117.19734200 O 0 127.76460100 58.22793400 119.86867800 O 0 127.90468800 56.08369500 117.08221900 O 0 126.49898400 54.36918700 118.33392600 O 0 125.25247500 57.68378000 120.27655800 H 0 130.49378800 54.93749000 116.96127900 H 0 131.81058200 56.12270400 116.65737300 Mg -1 129.38434700 56.96784400 119.86780500 O 0 131.23898400 55.59142700 119.95346200 H 0 131.25406400 55.48052700 120.92686100 H 0 130.48345700 55.03024100 119.62294400 O 0 126.87878300 58.20992200 122.31390400 H 0 127.56294900 58.89910300 122.59036900 H 0 127.43669500 57.38997600 122.22186000 O 0 130.66343100 58.31322600 121.03001300 H 0 130.06330900 58.81376800 121.63806100 H 0 130.99058400 57.59139300 121.61679000 H -1 131.28410700 54.98290200 115.41040200 H -1 127.96569600 54.96925000 123.82491900 H -1 130.63118600 58.79783400 125.76391000 H -1 125.01371300 62.24130300 121.21886800 eps=4.0