%chk=2DC_oxo_HAT_TS.chk %Mem=24000MB %NProc=24 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) NoSymm freq SCF=(XQC) coments 1 2 C 3.44591700 0.14345500 0.97118600 H 3.91479900 0.15353100 -0.02597100 C 2.36672400 -0.96617100 0.95924800 C 1.28825900 -0.69937000 -0.08048500 H 1.64633900 -0.38102300 -1.06905500 N 2.93459200 -2.30693700 0.81984400 H 3.14341100 -2.80424700 1.67617800 C 3.65865800 -2.75553900 -0.24912600 O 3.40766400 -2.00765300 -1.32921600 O 4.37721700 -3.74190600 -0.20682800 C 4.18859600 -2.11107200 -2.56967900 C 3.90837000 -3.43796500 -3.24987300 H 4.43610800 -3.46816300 -4.21043100 H 4.24545900 -4.28107300 -2.64064900 H 2.83542300 -3.54574000 -3.45465700 C 3.63979800 -0.95693000 -3.38992200 H 3.81611500 -0.00038300 -2.88173800 H 4.13018000 -0.92710500 -4.36907900 H 2.55981100 -1.07602400 -3.54673600 C 5.66126300 -1.90496600 -2.26444100 H 6.08447200 -2.75057800 -1.71596800 H 6.21091500 -1.79119000 -3.20580600 H 5.80338700 -0.98973700 -1.67532000 C 2.83973900 1.51647000 1.23702900 H 3.63673100 2.25836300 1.35931600 H 2.20169000 1.86462000 0.41743500 H 2.24203900 1.51277800 2.15937300 C 4.51343300 -0.17311400 2.01297000 H 4.06681400 -0.25902400 3.01392600 H 5.04712400 -1.10543900 1.79581500 H 5.25560800 0.63229200 2.04734700 O 0.26674400 0.07854100 0.40759200 B -0.27644100 1.14733400 -0.31087200 O 0.27316500 1.39599200 -1.51865700 C -1.41757100 1.93267100 0.40373800 C -1.60605800 3.31314400 0.23017400 C -2.27836900 1.25983300 1.28629900 C -2.61895500 3.99213100 0.90171600 H -0.94260200 3.87717300 -0.42314400 C -3.30709500 1.92727400 1.94330900 H -2.14027200 0.19328300 1.45899900 C -3.47836900 3.29747700 1.75090600 H -2.73952800 5.06350300 0.76062600 H -3.97017700 1.38237600 2.61100800 H -4.27667100 3.82465400 2.26805800 H 1.86263800 -0.96400400 1.93794600 C -0.18148400 2.32329700 -2.49343400 H 0.41175700 3.24145900 -2.39766600 H -1.23614800 2.56668700 -2.33249200 C 0.06483500 1.74212500 -3.87511800 H 1.14360600 1.52399500 -3.91424000 C -0.22512300 2.72839900 -5.02228400 H 0.02757100 2.17222200 -5.93896000 N -0.56287200 0.43349200 -4.08465200 H -0.03373100 -0.22398600 -4.64262700 C -1.81269200 -0.02715600 -3.80773500 O -2.18860700 -1.14263500 -4.15152300 O -2.53589800 0.84682400 -3.10086900 C -3.94746800 0.61089800 -2.76860300 C -4.76242700 0.41451200 -4.03459800 H -4.50990600 -0.51997900 -4.54161400 H -5.82653700 0.39285400 -3.77146700 H -4.60315800 1.25226700 -4.72469900 C -4.33955900 1.90589600 -2.07997300 H -5.39129300 1.86214700 -1.77579100 H -3.72314600 2.06887900 -1.18750000 H -4.20756800 2.75817300 -2.75791000 C -4.06723200 -0.55987400 -1.80940600 H -5.09924800 -0.62431200 -1.44457800 H -3.81378700 -1.50625500 -2.29664700 H -3.41295300 -0.40818100 -0.93967200 C 0.69087000 3.94696100 -4.95594700 H 0.39906500 4.63168600 -4.14876900 H 1.73899900 3.66266200 -4.79773100 H 0.63533500 4.51342100 -5.89238600 C -1.68374700 3.15785900 -5.12689300 H -2.36174900 2.30423500 -5.23664400 H -2.00134000 3.72834700 -4.24333600 H -1.81839700 3.80670800 -6.00037800 H 0.79109200 -1.81386300 -0.32697200 C -0.69916000 -2.54900200 -1.89618300 C -1.68436200 -4.72934400 -1.19448000 C -1.57146100 -3.73929200 -2.35477900 H -1.29449400 -1.64809300 -1.69998600 H 0.08380600 -2.29399000 -2.62095100 H -2.55350900 -3.36616500 -2.66604900 H -1.11669700 -4.22354300 -3.22753700 C -1.01177700 -3.00502600 0.48249000 H -0.46338800 -3.35158400 1.36574300 H -1.38140600 -1.99312600 0.68260400 C -2.14014100 -3.97592000 0.05795100 H -2.35022200 -4.66953300 0.87918900 H -3.06269900 -3.41941800 -0.14783600 H -2.40228800 -5.51934900 -1.43982000 C -0.30472400 -5.33511700 -0.93008600 H -0.32701900 -5.94869500 -0.02159200 H 0.00530800 -5.98105800 -1.75854300 C 0.71866600 -4.18344500 -0.76614300 H 1.34122300 -4.30405000 0.12526300 H 1.37246200 -4.07654100 -1.63922600 N -0.04696800 -2.92932500 -0.62915800 --Link1-- %chk=2DC_oxo_HAT_TS.chk %Mem=24000MB %NProc=24 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=2DC_oxo_HAT_TS.chk %Mem=24000MB %NProc=24 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput --Link1-- %chk=2DC_oxo_HAT_TS.chk %Mem=24000MB %NProc=24 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput