%nprocshared=24 %mem=123GB %chk=T4Anti_Si_Down_Trans_2.chk #p opt=(calcfc,ts,noeigentest,maxcyc=500) 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 -0.01579090 0.01017159 -0.00372695 C -0.01579090 0.01017159 2.18520605 N 1.22799110 0.01017159 0.49471805 N 1.23769810 0.00598359 1.85178805 N -0.81676590 0.00469559 1.07791705 C -0.68903890 -0.16013041 3.50753405 H 0.04734010 -0.46777641 4.25881005 H -1.15656190 0.78413959 3.83483505 O -1.62021690 -1.20560541 3.35544505 C -2.63525490 -1.06469341 2.37020905 C -2.26682690 -0.05364741 1.24066905 H -2.78153990 -2.07091641 1.95866805 H -2.70654390 -0.34342341 0.27604105 C -2.84447190 1.25376759 1.74312405 C -3.92170390 -0.48064541 2.97499305 C -3.78575690 1.00376359 2.74255605 C -4.44452490 2.06337559 3.36329105 C -2.53865490 2.55055959 1.34356705 C -3.18958390 3.61080159 1.97446805 C -4.13632790 3.36800659 2.97484705 H -2.96027790 4.63751859 1.68509605 H -4.63535290 4.20845559 3.46038105 H -1.81002890 2.73161159 0.55130505 H -5.18008790 1.87751959 4.14831805 C 2.47747210 -0.20328741 -0.19055995 C 2.76115910 -1.51261141 -0.61872295 C 3.39514110 0.84363059 -0.28431395 C 4.00313510 -1.73600641 -1.20400895 C 4.62680910 0.56380559 -0.88784695 C 4.94661310 -0.70904941 -1.35220895 H 4.24850610 -2.74342041 -1.54980195 H 5.35220810 1.37465959 -0.99191695 H -4.01439190 -0.76471641 4.03192605 H -4.80115590 -0.87512341 2.44083805 C 3.11283210 2.23358959 0.21473005 H 2.13109010 2.32924959 0.69410605 H 3.87328910 2.53668559 0.94860105 H 3.16455410 2.94925459 -0.62063695 C 1.77657710 -2.63242241 -0.41322895 H 1.50068710 -2.71881341 0.64988005 H 0.84558610 -2.48312441 -0.98090495 H 2.21612110 -3.58779341 -0.72476095 C 6.27449410 -0.99490941 -1.99722995 H 6.86577510 -1.69147541 -1.38317795 H 6.13568510 -1.46463941 -2.98188195 H 6.86011510 -0.07667141 -2.13401895 C -0.47034490 -0.28727941 -1.42942295 C -0.09894290 0.52211959 -2.52271795 O -1.23633390 -1.26320141 -1.47902995 C 0.94917910 1.59766059 -2.51795995 H 0.53790810 2.51227359 -2.98032895 H 1.18803010 1.89250359 -1.48241695 C 2.23667310 1.28957059 -3.26021195 C 3.13949410 2.33406659 -3.50884795 C 2.55999310 0.01064059 -3.71653495 C 4.33561310 2.10532659 -4.18286995 H 2.89065810 3.34502359 -3.17304195 C 3.75242810 -0.22046041 -4.40603095 H 1.87483210 -0.81815941 -3.52734295 C 4.64627010 0.82211059 -4.63835795 H 5.02480410 2.93242659 -4.36396395 H 3.98547010 -1.22875241 -4.75533195 H 5.57958310 0.63863359 -5.17382795 H -0.05829200 -0.12524883 -3.40389406 C -1.83392410 1.63969541 -2.93220605 C -1.72161810 1.99490341 -4.29339405 C -2.88567610 0.79476741 -2.32684805 H -1.82322341 2.54513699 -2.31987653 C -1.95110610 1.17787341 -5.39682105 H -1.26903910 2.96899341 -4.49584605 C -3.39397110 -0.35810459 -3.04620105 O -3.23022210 1.05813041 -1.17609605 C -2.49865710 -0.10150059 -5.40117505 H -1.64611010 1.57859341 -6.36757205 C -3.14851810 -0.76237959 -4.34320105 H -2.50618110 -0.63270659 -6.35493405 H -3.58186010 -1.73285259 -4.59877805 H -4.04317649 -0.97932823 -2.46524189 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 64 1.0 49 50 51 1.0 52 1.0 53 1.0 51 52 53 54 1.5 55 1.5 54 56 1.5 57 1.0 55 58 1.5 59 1.0 56 60 1.5 61 1.0 57 58 60 1.5 62 1.0 59 60 63 1.0 61 62 63 64 65 66 1.5 67 1.0 68 1.0 66 69 1.5 70 1.0 67 71 1.0 72 2.0 68 69 73 1.5 74 1.0 70 71 75 2.0 78 1.0 72 73 75 1.5 76 1.0 74 75 77 1.0 76 77 78 alpha=1.2