%chk=rs00_ts3_cis.chk %nproc=8 %mem=19800MB # opt(calcfc,ts,noeigen,modredundant) b3lyp/6-31g(d) geom=connectivity Title Card Required 0 1 C 5.44523200 -0.96560600 -0.54620000 C 4.10728100 -0.20892100 -0.71686200 C 3.09178200 -1.06338800 -1.43980300 C 2.98102700 -0.90932000 -2.84726000 C 7.84082700 -1.03348500 0.33037200 C 2.27349700 -1.90381100 0.76615700 C 1.35635700 -3.09434200 1.09967200 C 1.35135400 -3.94762900 -0.17861800 C 1.42339200 -2.89731100 -1.30125400 H 8.21894900 -1.08278100 -0.69728900 H 5.27419500 -1.93511400 -0.07273900 H 5.87367600 -1.15616100 -1.53463100 H 3.71126700 0.10608400 0.25006000 H 4.27017300 0.68959600 -1.31516000 H 3.88575300 -0.56369500 -3.34506000 H 2.20258200 0.39778600 -2.84247300 H 1.87361500 -3.30711500 -2.20850900 H 2.24099800 -4.58676600 -0.22441500 H 0.46626600 -4.57689000 -0.28707300 H 1.71882400 -3.64461900 1.97221200 H 0.34574200 -2.74431100 1.32574600 H 3.28384800 -2.03076700 1.16175100 H 1.87541300 -0.95420500 1.13373600 C 6.49149400 -0.20240500 0.29050200 C 6.02493400 -0.02784600 1.75096100 C 6.87700600 1.13424700 -0.39121800 C 6.64836500 1.08974500 2.57310800 C 7.45126100 2.24769200 0.47382000 C 6.68680800 2.41366300 1.79460500 H 6.08140300 1.17091600 3.50429800 H 8.50230200 2.00153300 0.69063400 H 5.66323500 2.75423300 1.59220300 O 6.76292400 1.25995100 -1.59505200 O 5.20398500 -0.78569400 2.23712500 H 7.67533100 0.79521500 2.83854200 H 7.15984100 3.19018600 2.40463800 H 7.45192400 3.16224800 -0.12539000 H 8.58296800 -0.47252400 0.91571100 C 7.70672900 -2.42196100 0.89478200 C 8.03510600 -3.53195800 0.23222500 H 7.94779300 -4.51425000 0.68835700 H 8.41116000 -3.50143700 -0.78850500 H 7.32976000 -2.49991400 1.91371800 C 0.00236300 -2.42591000 -1.69772000 O -0.75335700 -3.24725500 -2.19932300 N -0.31015100 -1.12908700 -1.42660300 C -4.42169000 -4.78029100 -1.40026200 C -3.82073100 -3.54581200 -1.29945500 C -3.32244100 -3.07176900 -0.05360900 C -3.43835800 -3.93044000 1.08741400 C -4.06471000 -5.19769300 0.95034300 C -4.55386800 -5.61529700 -0.26568400 H -4.78741300 -5.12201000 -2.36474600 H -3.69652100 -2.93105400 -2.18246200 C -2.72544700 -1.77153500 0.08788100 C -2.90574700 -3.49461700 2.32780200 H -4.14663200 -5.83383300 1.82887600 H -5.03124200 -6.58698600 -0.36052200 C -2.27591600 -2.28242400 2.44114600 C -2.19199000 -1.40406900 1.32369500 H -2.97849500 -4.15080200 3.19198700 H -1.83997600 -1.96515200 3.37979900 C -6.33099200 1.12687400 -2.28117100 C -5.15254000 1.38869100 -2.94150500 C -3.94130000 0.75564800 -2.55488900 C -3.94752800 -0.17217300 -1.46136200 C -5.18111200 -0.40383000 -0.79098500 C -6.33963900 0.22440800 -1.19193000 H -2.71469200 1.74206700 -4.04363200 H -7.25340100 1.60962500 -2.59353700 H -5.12921300 2.08466900 -3.77689000 C -2.71999500 1.02769000 -3.22416100 C -2.72302500 -0.82297700 -1.07300700 H -5.20384400 -1.08827300 0.04872900 H -7.26949100 0.02250200 -0.66693800 C -1.56296200 -0.53853000 -1.78213100 C -1.56133000 0.39851200 -2.84905700 H -0.62265200 0.61414000 -3.34924500 N -1.47711600 -0.18405700 1.49497100 C -3.40391100 1.71045700 2.28692600 C -3.45808000 2.76300700 1.36821900 C -4.56227800 1.22323100 2.89225600 C -4.69246600 3.32262100 1.05552600 H -2.54624100 3.14710200 0.92206800 C -5.78985800 1.79862200 2.56497400 H -4.49567700 0.42265700 3.62087300 C -5.87618000 2.84786600 1.64169500 H -4.73864300 4.14383000 0.34458700 H -6.69476800 1.42769500 3.04003400 C -7.20894900 3.44963500 1.26731700 H -7.16939100 4.54487200 1.26983500 H -7.50373100 3.13891300 0.25673200 H -7.99969600 3.13697600 1.95626000 H 0.42738100 -0.45070100 -1.18101600 H -1.14090300 0.27428400 0.65093400 O -1.97227800 0.27142500 3.96233600 O -0.78808000 1.99620100 2.49441400 C 0.36792800 5.14976100 0.31834900 C 0.61366500 3.81041100 0.01529400 C 1.03491300 3.44871000 -1.27156800 C 1.21180600 4.43874000 -2.24739800 C 0.96423000 5.77638500 -1.94151300 C 0.54141200 6.13398600 -0.65841700 H 0.04268500 5.42281200 1.31897400 H 0.48141200 3.03949600 0.76668200 H 1.54179700 4.14393700 -3.23783600 H 1.10180900 6.54062000 -2.70241100 H 0.34930100 7.17753500 -0.42046900 C 1.29393700 2.00033100 -1.58744800 O 1.68186200 1.75011900 -2.79204000 O 1.12471400 1.13461300 -0.69443600 H 2.39583800 -1.62292500 -3.42105600 S -1.81963600 0.97513200 2.68779700 N 2.31775500 -1.87396200 -0.72525500 1 2 1.0 11 1.0 12 1.0 24 1.0 2 3 1.0 13 1.0 14 1.0 3 4 1.5 114 1.5 4 15 1.0 112 1.0 5 10 1.0 24 1.0 38 1.0 39 1.0 6 7 1.0 22 1.0 23 1.0 114 1.0 7 8 1.0 20 1.0 21 1.0 8 9 1.0 18 1.0 19 1.0 9 17 1.0 44 1.0 114 1.0 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.0 26 1.0 25 27 1.0 34 2.0 26 28 1.0 33 2.0 27 29 1.0 30 1.0 35 1.0 28 29 1.0 31 1.0 37 1.0 29 32 1.0 36 1.0 30 31 32 33 34 35 36 37 38 39 40 2.0 43 1.0 40 41 1.0 42 1.0 41 42 43 44 45 2.0 46 1.5 45 46 76 1.0 94 1.0 47 48 2.0 52 1.5 53 1.0 48 49 1.5 54 1.0 49 50 1.5 55 1.5 50 51 1.5 56 1.5 51 52 2.0 57 1.0 52 58 1.0 53 54 55 60 1.5 73 1.0 56 59 2.0 61 1.0 57 58 59 60 1.5 62 1.0 60 79 1.0 61 62 63 64 2.0 68 1.5 70 1.0 64 65 1.5 71 1.0 65 66 1.5 72 1.5 66 67 1.5 73 1.5 67 68 2.0 74 1.0 68 75 1.0 69 72 1.0 70 71 72 77 2.0 73 76 1.5 74 75 76 77 1.5 77 78 1.0 78 79 95 1.0 113 1.0 80 81 1.5 82 1.5 113 1.0 81 83 1.5 84 1.0 82 85 1.5 86 1.0 83 87 1.5 88 1.0 84 85 87 1.5 89 1.0 86 87 90 1.0 88 89 90 91 1.0 92 1.0 93 1.0 91 92 93 94 95 96 113 2.0 97 113 2.0 98 99 1.5 103 1.5 104 1.0 99 100 1.5 105 1.0 100 101 1.5 109 1.0 101 102 1.5 106 1.0 102 103 1.5 107 1.0 103 108 1.0 104 105 106 107 108 109 110 1.5 111 2.0 110 111 112 113 114 L 4 16 110 -1 A