%nprocshared=24 %mem=123GB %chk=T4Anti_Re_Down_Cis_4.chk #p opt=(ts,noeigentest,calcfc,maxcyc=500,maxstep=10) 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 -0.00240800 0.00144600 -0.00787300 C 0.00858800 -0.00286100 2.17146900 N 1.24690900 0.00501200 0.47546600 N 1.26363900 -0.01802800 1.83283300 N -0.79754000 0.03274300 1.06867300 C -0.67334100 -0.13596300 3.49410400 H 0.01313300 -0.57849200 4.22566000 H -0.99685900 0.85416500 3.86570800 O -1.74592100 -1.01824900 3.30640100 C -2.77256600 -0.60395400 2.42767100 C -2.24784000 0.18565000 1.17940800 H -3.23313700 -1.53830400 2.08942200 H -2.67562600 -0.20413500 0.25017800 C -2.62832700 1.62516900 1.44967800 C -3.77392200 0.34838000 3.11822200 C -3.47512200 1.71443900 2.55530800 C -3.94031600 2.96125500 2.97429700 C -2.24435200 2.75543100 0.73039900 C -2.70600700 4.00045600 1.15780300 C -3.54429800 4.10098200 2.27335300 H -2.41721700 4.90178200 0.61484800 H -3.89618000 5.08223300 2.59656100 H -1.61824400 2.64411200 -0.15749000 H -4.60106700 3.04529400 3.83929200 C 2.45428300 0.27950200 -0.26078400 C 3.44270800 -0.70825800 -0.34147700 C 2.59263100 1.54813900 -0.83787400 C 4.59479900 -0.40058300 -1.06558900 C 3.76605500 1.80070800 -1.55418100 C 4.77225500 0.84443000 -1.68049800 H 5.37876500 -1.16059000 -1.15112200 H 3.89545400 2.78089200 -2.01492900 H -3.66059600 0.28776600 4.21053600 H -4.80817200 0.05321400 2.88341100 C 1.52945300 2.60436600 -0.69578700 H 0.64571100 2.37989900 -1.31352300 H 1.18865100 2.69265100 0.34868000 H 1.91860500 3.58107500 -1.00847000 C 3.25770900 -2.03632200 0.32333000 H 4.02297700 -2.75229400 -0.00614700 H 3.31952900 -1.93701000 1.41749900 H 2.26622700 -2.45501200 0.08596000 C 6.03040000 1.12681000 -2.45644500 H 6.02642400 2.16946800 -2.85738600 H 6.93387400 0.99062500 -1.80241600 H 6.12916200 0.41312900 -3.31727400 C -0.44787500 0.04874700 -1.44861100 C 0.22424800 -0.83201700 -2.31336100 O -1.37376100 0.83999900 -1.70499800 C 0.17329800 -0.55330700 -3.78758400 H 0.44198500 -1.46457800 -4.34488400 H -0.86110600 -0.29195900 -4.06335600 H 1.12189200 -1.32457100 -1.92769400 C -1.04002000 -2.65722100 -2.23321600 C -0.46830400 -3.55456300 -3.14819900 C -1.22394600 -2.86173600 -0.77662700 H -1.86797200 -2.05416600 -2.61479600 C 0.57550700 -4.45814800 -2.92941500 C -0.33947300 -3.70092900 0.02720200 C 1.16831000 -4.80118000 -1.72345300 C 0.72489700 -4.46385000 -0.42855900 H 2.01830800 -5.48473200 -1.76700100 H 1.29528400 -4.94963400 0.37041800 O -2.14330300 -2.23048100 -0.24442800 H 0.97451500 -4.95124100 -3.82072100 H -0.79603100 -3.44383100 -4.18438900 C -0.59646400 -3.69669700 1.49861100 C -1.87080000 -4.00025700 2.00698000 C 0.43918200 -3.46028000 2.41282200 C -2.08787800 -4.09356600 3.37761000 H -2.68987500 -4.17829800 1.30933400 C 0.21952600 -3.54388600 3.78939100 H 1.43453600 -3.20961400 2.04174200 C -1.04382800 -3.86581500 4.27634500 H -3.08270300 -4.34578700 3.75022200 H 1.04500600 -3.35766600 4.47955500 H -1.21899900 -3.93453300 5.35136400 C 1.11082800 0.58544100 -4.18999000 H 0.83075800 1.51961700 -3.68166700 H 2.15099400 0.35449400 -3.91290900 H 1.08047400 0.76861600 -5.27505700 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 66 1.0 56 59 1.0 64 2.0 57 58 60 1.5 65 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