%nprocshared=24 %mem=123GB %chk=T4Syn_Si_Up_Cis_4.chk #p freq=noraman scrf=(smd,solvent=dichloroethane,read) nosymm pop=full geom=connectivity def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc) Title Card Required 0 1 C -0.27886900 0.33722300 -0.60896100 C -0.41308500 0.85762700 1.51757100 N 0.87804300 0.12046800 0.04015900 N 0.80002100 0.42519300 1.36042700 N -1.09443400 0.85327500 0.33356700 C -1.21021900 1.16013000 2.74782500 H -0.70208300 0.73539500 3.62153600 H -1.31554200 2.24710500 2.89627800 O -2.45247700 0.50400600 2.61518100 C -3.26322200 0.77346400 1.47480900 C -2.44683800 1.40028500 0.31189900 H -3.69841300 -0.19142500 1.18467100 H -2.88579300 1.17570300 -0.66816400 C -2.50137500 2.88414400 0.64355500 C -4.32015800 1.84046700 1.78315600 C -3.59753400 3.12876800 1.47577600 C -3.87340700 4.42225100 1.91036400 C -1.64506100 3.90946800 0.25614500 C -1.91328200 5.20264500 0.71112400 C -3.02159600 5.45907100 1.52252400 H -1.25276900 6.02267700 0.42402400 H -3.21672000 6.47648200 1.86640800 H -0.80717100 3.70346300 -0.40971600 H -4.72875900 4.61975600 2.55961600 C 2.12796900 -0.32031600 -0.50754900 C 2.40812800 -1.69015700 -0.52854700 C 2.99184500 0.65524900 -1.01462800 C 3.61265700 -2.08376100 -1.11154100 C 4.18502500 0.20987300 -1.58921300 C 4.50823400 -1.14991000 -1.64823100 H 3.85624900 -3.14812200 -1.15415400 H 4.87798900 0.94585100 -2.00355100 H -4.67194600 1.75767600 2.82016500 H -5.18622300 1.71339100 1.11234900 C 2.62614400 2.11271800 -0.94155600 H 1.64110400 2.30909700 -1.39768100 H 2.56881600 2.44325700 0.10764900 H 3.37728200 2.72754100 -1.45271400 C 1.41290600 -2.67844700 0.01022600 H 0.49110600 -2.66539500 -0.59410500 H 1.81975000 -3.69672500 -0.01207300 H 1.13285500 -2.43561800 1.04592500 C 5.80870100 -1.60650000 -2.25145400 H 6.55025600 -1.80621800 -1.46226800 H 5.67792200 -2.53717500 -2.82024600 H 6.22986900 -0.84437300 -2.91978200 C -0.74488700 -0.14263200 -1.96214800 C 0.18824800 -0.48660100 -2.96650000 O -1.97918000 -0.15242600 -2.11681300 C -0.30412800 -1.40497400 -4.05140000 H -1.27038700 -1.02771800 -4.41828700 H 0.39384100 -1.37426000 -4.90163400 H 1.23984800 -0.57611700 -2.69621400 C 0.28324600 1.42719700 -4.02792300 C 0.46574700 1.16217300 -5.39984800 C -0.86612400 2.10119100 -3.38413100 H 1.20100200 1.67331400 -3.49169300 C -0.48799600 1.00656200 -6.40021200 C -2.21010600 2.05745900 -3.92911200 C -1.86833800 1.16326500 -6.29907500 C -2.59832000 1.60785400 -5.19066600 H -2.45347100 0.94315900 -7.19439600 H -3.67809500 1.66104400 -5.36215300 O -0.64493300 2.59196600 -2.26490900 H 1.50254000 0.98642400 -5.70103500 H -0.10438100 0.72714700 -7.38567500 C -3.30019100 2.58049400 -3.05320600 C -3.27994300 3.89301700 -2.56352100 C -4.39663500 1.76563800 -2.73566100 C -4.33405700 4.38388100 -1.79440700 H -2.42246100 4.52995600 -2.78608500 C -5.44336400 2.24907800 -1.95165900 H -4.39385200 0.72983200 -3.08094900 C -5.41657300 3.56326600 -1.47993400 H -4.29794000 5.40850200 -1.41910200 H -6.28210200 1.59507900 -1.70375600 H -6.23340200 3.94363700 -0.86327000 C -0.46214300 -2.84474500 -3.56314600 H -0.80587000 -3.50691800 -4.37242000 H 0.49275200 -3.24359600 -3.18597700 H -1.20054200 -2.89540700 -2.74866900 1 3 1.5 5 1.5 47 1.0 2 4 2.0 5 1.5 6 1.0 3 4 1.0 25 1.0 4 5 11 1.0 6 7 1.0 8 1.0 9 1.0 7 8 9 10 1.0 10 11 1.0 12 1.0 15 1.0 11 13 1.0 14 1.0 12 13 14 16 1.5 18 1.5 15 16 1.0 33 1.0 34 1.0 16 17 1.5 17 20 1.5 24 1.0 18 19 1.5 23 1.0 19 20 1.5 21 1.0 20 22 1.0 21 22 23 24 25 26 1.5 27 1.5 26 28 1.5 39 1.0 27 29 1.5 35 1.0 28 30 1.5 31 1.0 29 30 1.5 32 1.0 30 43 1.0 31 32 33 34 35 36 1.0 37 1.0 38 1.0 36 37 38 39 40 1.0 41 1.0 42 1.0 40 41 42 43 44 1.0 45 1.0 46 1.0 44 45 46 47 48 1.5 49 2.0 48 50 1.0 53 1.0 49 50 51 1.0 52 1.0 78 1.0 51 52 53 54 55 1.5 56 1.0 57 1.0 55 58 1.5 65 1.0 56 59 1.0 64 2.0 57 58 60 1.5 66 1.0 59 61 1.5 67 1.0 60 61 1.5 62 1.0 61 63 1.0 62 63 64 65 66 67 68 1.5 69 1.5 68 70 1.5 71 1.0 69 72 1.5 73 1.0 70 74 1.5 75 1.0 71 72 74 1.5 76 1.0 73 74 77 1.0 75 76 77 78 79 1.0 80 1.0 81 1.0 79 80 81 alpha=1.2