%nprocshared=16 %mem=370MW %chk=TS6_1.chk #p opt=(ts, noeigentest, calcFC, maxstep=5) freq wb97xd/6-311g** scrf=(smd,solvent=acetonitrile) TS 6.1 ((HTBD(+)) H transfer to outter N (Im from 5MCC-Int2)) 0 1 C 2.04749200 -0.60966000 -0.05684100 O 2.14423000 -1.69617100 -0.96108800 H -2.61414200 -0.26033500 1.19545700 C -5.56842000 -1.06974400 -1.16856700 H -6.33290200 -1.60155000 -0.58615300 H -5.25771700 -1.74416200 -1.97191100 C -6.16584100 0.20544600 -1.74204400 H -5.47243500 0.64793900 -2.46425200 H -7.10563100 -0.00319300 -2.25779800 C -6.41049200 1.18496300 -0.60828300 H -6.69545600 2.16453500 -0.99883800 H -7.22858800 0.83125800 0.03298400 N -4.40495300 -0.80005100 -0.33880900 H -3.25219300 -1.56327600 -0.54967200 C -5.12847700 2.52916900 1.05433700 H -5.64907000 3.34488400 0.54944700 H -5.65571300 2.33089100 1.99704100 C -3.68328200 2.90883700 1.32199500 H -3.64278700 3.74001900 2.02833600 H -3.20473700 3.22003700 0.39017600 C -2.94940200 1.71032600 1.89184300 H -1.87288800 1.89343700 1.91157500 H -3.27819700 1.52165500 2.92148200 C -4.30118200 0.34800000 0.28860200 N -3.19913200 0.54809200 1.05768900 N -5.19633100 1.36156400 0.18118800 C -1.25919100 -1.62268800 -1.50623300 C -1.71925500 -3.19723300 -0.07310200 C -0.42391800 -3.34801500 -0.46658100 N -0.15377400 -2.34188900 -1.36210000 H -1.31370300 -0.74952200 -2.13120800 H -2.31196700 -3.77205500 0.62022200 H 0.31855400 -4.07039900 -0.17439300 N -2.22967200 -2.10825400 -0.73974200 C 1.22936100 -1.93751200 -2.10085800 O 1.03259300 -0.98616100 -2.89638900 C 1.76944500 -3.25381800 -2.66934000 H 1.90014300 -4.03190400 -1.91426200 H 1.08104700 -3.60818000 -3.44014700 H 2.73726300 -3.04726300 -3.13202900 C 1.58443900 0.71578200 -0.71084300 H 2.04707800 0.75189800 -1.69547500 C 1.25970600 -1.07305500 1.17882200 C 1.66365400 -2.28490600 1.74944300 C 0.20084000 -0.39298400 1.77181300 C 1.02960000 -2.80302800 2.86693900 H 2.48303700 -2.82997300 1.29551700 C -0.44680400 -0.91459400 2.89192200 H -0.15402000 0.54700200 1.37772000 C -0.03905600 -2.11995000 3.44302600 H 1.36377400 -3.74568800 3.28663500 H -1.27502900 -0.36579700 3.32854100 H -0.54374400 -2.52403100 4.31361500 C 3.51383200 -0.30738200 0.32686300 C 3.88630000 0.08245600 1.61248900 C 4.48967600 -0.35859700 -0.66947600 C 5.20790500 0.41180200 1.89724200 H 3.14623500 0.12860000 2.40310800 C 5.80874000 -0.02708000 -0.38663100 H 4.20696600 -0.66911100 -1.66773700 C 6.17354800 0.35879800 0.89947000 H 5.48048500 0.70727500 2.90450800 H 6.55444700 -0.07352800 -1.17291300 H 7.20401000 0.61293000 1.12231000 H 0.51085000 0.64860900 -0.90669000 C 1.82601000 2.00078800 0.07652100 C 0.86747800 3.13327500 -0.29928400 H 1.83906300 1.84040400 1.15217700 O 3.10044000 2.59413000 -0.26870000 H -0.05959400 2.79096400 -0.75323700 O 1.61195400 3.87451400 -1.27951600 H 0.65495200 3.79179400 0.54478800 C 2.91224700 3.58250300 -1.14770300 O 3.78952500 4.14096200 -1.73677500