%nproc=24
%mem=100GB
%chk=a2_ts1RS.chk
#p opt freq wb97xd/6-311G** scrf=(smd, solvent=acetonitrile) temperature=353.15

A2 ts1 RS

0 1
 C                 -5.77654196    0.93672953   -1.85533704
 H                 -5.68240996    0.28699453   -2.73196804
 H                 -5.56611796    1.96112853   -2.16853304
 C                 -7.16803696    0.82038553   -1.26153304
 H                 -7.32470396    1.61219653   -0.52469404
 H                 -7.92172096    0.92774053   -2.04299904
 C                 -7.32207696   -0.53409347   -0.59170204
 H                 -8.27104096   -0.59059847   -0.05734704
 H                 -7.30685896   -1.33984547   -1.33683504
 N                 -4.80312596    0.56856653   -0.85077604
 H                 -3.88834900    0.92217500   -0.91586500
 C                 -6.47197696   -1.73644647    1.44516396
 H                 -7.52232596   -1.66887147    1.74134996
 H                 -6.29203596   -2.74390247    1.05823596
 C                 -5.56297396   -1.44309147    2.62693396
 H                 -5.67702496   -2.22730047    3.37883796
 H                 -5.85187096   -0.49227047    3.08314196
 C                 -4.11822796   -1.38240847    2.15797796
 H                 -3.46189196   -0.99257347    2.93452196
 H                 -3.76730996   -2.38279847    1.89525996
 C                 -5.03913296   -0.24520347    0.17712396
 N                 -6.25705096   -0.75116847    0.38715496
 N                 -4.01840596   -0.50134747    1.00247396
 H                 -3.14100296   -0.02854947    0.74258696
 C                 -0.37890300    0.15975900    1.07813000
 O                 -2.27873500    1.21725400   -0.60221700
 O                 -0.91247200   -0.63843900    1.81558100
 O                 -0.35290100    1.45615000    1.36427900
 C                 -0.44370900    2.40337400    0.27147100
 H                  0.12487400    2.00434700   -0.57019000
 C                 -1.91746100    2.46269200   -0.17689600
 C                 -1.95988500    3.51438800   -1.31501000
 H                 -3.00064900    3.64829800   -1.62558100
 H                 -1.42611900    3.07759300   -2.17123200
 C                  0.16223600    3.71342400    0.71598000
 H                  1.19932500    3.54201100    1.02714200
 H                 -0.37806800    4.10673900    1.58183900
 C                 -1.33506000    4.86642100   -0.95971800
 H                 -1.34973000    5.51414600   -1.84039300
 H                 -1.92915600    5.37191100   -0.18671000
 C                 -2.83125900    2.92666600    0.98002100
 H                 -2.59171900    3.91762900    1.38320600
 H                 -3.86523100    2.95644200    0.61730900
 H                 -2.78095700    2.20668900    1.80114500
 O                  0.36658000   -0.13556900    0.01942600
 C                  0.32445500   -1.43448000   -0.64047700
 C                  0.95194300   -2.48407100    0.28536600
 C                 -1.11005000   -1.85932000   -1.02125600
 C                  1.15112800   -1.18083100   -1.89413800
 C                  0.73340600   -3.89238700   -0.24042600
 H                  0.52484200   -2.38898200    1.28170800
 O                  2.35224700   -2.17325500    0.37405400
 H                 -1.73399900   -0.96148800   -0.96120100
 H                 -1.09495000   -2.17017200   -2.06865000
 C                 -1.65655900   -2.99875100   -0.16329500
 H                  0.62410800   -0.45772400   -2.52142400
 H                  2.13392800   -0.77991900   -1.64542600
 H                  1.27526700   -2.10141400   -2.46670200
 C                 -0.77771200   -4.26643300   -0.20685200
 H                  1.31481900   -4.58818500    0.36712300
 H                  1.11968300   -3.95718200   -1.26242500
 H                 -2.67888100   -3.23597200   -0.46822400
 H                 -1.71638500   -2.65412100    0.86931500
 H                 -0.95125300   -4.81161100    0.72860500
 C                 -1.07819500   -5.24742900   -1.32551800
 C                 -1.92500700   -5.00961000   -2.32625500
 C                 -0.33017500   -6.55150700   -1.23253600
 H                 -2.47663900   -4.08049700   -2.41982300
 H                 -2.09366600   -5.75482000   -3.09850200
 H                  0.75062600   -6.39422200   -1.31148000
 H                 -0.50973500   -7.02798100   -0.26230400
 H                 -0.63076500   -7.24409000   -2.02138300
 C                  2.96006800   -2.34072100    1.54520600
 O                  2.50099900   -2.91887800    2.49559900
 O                  4.17154300   -1.80201600    1.58112200
 C                  5.41867200    1.36747500   -0.01857600
 H                  6.29274200    1.96058800    0.27047300
 C                  0.11182600    4.70980300   -0.44735600
 H                  0.68792600    4.27104900   -1.27702400
 C                  0.89923200    6.98188200   -1.31728800
 H                 -0.07584300    7.35918800   -1.63804500
 H                  1.52880900    7.83856900   -1.07102100
 H                  1.33779500    6.46244000   -2.17806300
 C                  0.76211800    6.04299700   -0.14678700
 C                  1.21151200    6.38829400    1.06114200
 H                  1.13095500    5.73444200    1.92237000
 H                  1.68494200    7.35221900    1.22559400
 C                  4.28929400    3.45833900    0.88611400
 H                  4.35598900    3.07155300    1.90914700
 H                  5.18341100    4.07523600    0.72385100
 H                  3.41066600    4.09916400    0.81614100
 C                  4.65974500   -0.95298400    0.51945700
 H                  3.82869300   -0.71493300   -0.14083100
 C                  4.24853200    2.33214500   -0.11150700
 C                  3.23633100    2.20788900   -0.96980700
 H                  2.41523100    2.91780900   -0.96093300
 H                  3.17692900    1.41083200   -1.70241500
 C                  6.57377700   -0.62064500   -1.05193200
 H                  6.96029900   -1.05368500   -1.97899800
 H                  7.43632200   -0.36714300   -0.42680200
 C                  5.77157500    0.64677000   -1.33507900
 H                  6.33877500    1.32335600   -1.97906500
 H                  4.87004900    0.37353100   -1.89062500
 C                  5.18352100    0.33532100    1.12317800
 H                  6.11303800    0.13334400    1.66142900
 H                  4.46012300    0.71815000    1.84607100
 C                  5.74303200   -1.68549100   -0.29499400
 C                  5.11291200   -2.68629500   -1.25916000
 H                  4.49586500   -3.41013100   -0.72181700
 H                  4.48704900   -2.17632600   -1.99774400
 H                  5.89829800   -3.23063500   -1.79304300
 O                  6.56791700   -2.37139400    0.64316400
 H                  7.30324500   -2.74279800    0.14855500




