%nprocshared=24
%mem=123GB
%chk=EpiT1_CisDD_to_TransDU_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)

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0 1
 C                 -0.11620500   -0.21614500   -1.66535600
 C                  0.12914200   -0.80767900   -0.38435600
 O                  0.57959500    0.01973700   -2.62219500
 C                  1.20968300   -1.88226300   -0.27542300
 H                  1.04684200   -2.42358700    0.67058100
 H                  1.07716100   -2.63144000   -1.07745600
 C                  2.65338400   -1.42759500   -0.30599100
 C                  3.39341700   -1.31627900    0.87716500
 C                  3.29196900   -1.12945700   -1.51729300
 C                  4.72259400   -0.88863700    0.86058000
 H                  2.92280300   -1.57644400    1.82940300
 C                  4.61978100   -0.70695200   -1.53991700
 H                  2.72071700   -1.20264900   -2.44435700
 C                  5.33921000   -0.57734800   -0.35044300
 H                  5.27908200   -0.80818800    1.79638400
 H                  5.09742300   -0.47428400   -2.49364600
 H                  6.37884100   -0.24585700   -0.36908000
 H                  0.44586000    0.58330100    0.34621300
 C                 -1.23807300   -1.12386900    0.20982300
 C                 -2.13006700   -0.27013400   -0.64869100
 C                 -1.75822000   -2.53956600    0.10101400
 H                 -1.35450900   -0.82269900    1.26901000
 C                 -3.41797900    0.00502300   -0.34101400
 C                 -2.95601300   -2.86925400    0.62489600
 C                 -4.14103400   -0.65834100    0.71994900
 C                 -3.91884300   -1.92603000    1.16694300
 H                 -5.00092900   -0.11385700    1.11925800
 H                 -4.61941700   -2.31139500    1.91249400
 O                 -1.47717800    0.22007200   -1.71433600
 H                 -1.14404500   -3.29888000   -0.39085700
 H                 -3.25536600   -3.92162000    0.63020200
 N                  0.60513300    1.61118600    0.97768200
 C                  1.31022000    2.59784000    0.11602200
 H                  0.58635600    2.96310100   -0.62061600
 H                  1.59471300    3.45124500    0.75476000
 C                  1.45143200    1.23104500    2.13792300
 H                  2.41562900    0.90129000    1.73470800
 H                  1.62920300    2.14117200    2.73416100
 C                 -0.72102100    2.11290900    1.44846500
 H                 -0.53492400    2.78397000    2.30361500
 H                 -1.26889400    1.24263700    1.83116600
 C                  2.50210100    2.02998600   -0.63290600
 H                  2.17656800    1.26757700   -1.35342400
 H                  2.97117700    2.84754900   -1.19829000
 H                  3.27336400    1.59668200    0.01963000
 C                 -1.56376300    2.82607800    0.40420600
 H                 -2.58923500    2.91293200    0.78889100
 H                 -1.19881500    3.84154500    0.20116500
 H                 -1.61962300    2.27476500   -0.54448900
 C                  0.85758900    0.12773400    2.99472200
 H                  0.63400700   -0.76751500    2.39619100
 H                  1.59156000   -0.15653400    3.76137600
 H                 -0.05683000    0.43946000    3.51720900
 H                 -3.95232091    0.72901628   -0.91998934

 1 2 1.5 3 2.0 29 1.0
 2 4 1.0 19 1.0
 3
 4 5 1.0 6 1.0 7 1.0
 5
 6
 7 8 1.5 9 1.5
 8 10 1.5 11 1.0
 9 12 1.5 13 1.0
 10 14 1.5 15 1.0
 11
 12 14 1.5 16 1.0
 13
 14 17 1.0
 15
 16
 17
 18
 19 20 1.0 21 1.0 22 1.0
 20 23 2.0 29 1.5
 21 24 2.0 30 1.0
 22
 23 25 1.5 54 1.0
 24 26 1.0 31 1.0
 25 26 2.0 27 1.0
 26 28 1.0
 27
 28
 29
 30
 31
 32 33 1.0 36 1.0 39 1.0
 33 34 1.0 35 1.0 42 1.0
 34
 35
 36 37 1.0 38 1.0 50 1.0
 37
 38
 39 40 1.0 41 1.0 46 1.0
 40
 41
 42 43 1.0 44 1.0 45 1.0
 43
 44
 45
 46 47 1.0 48 1.0 49 1.0
 47
 48
 49
 50 51 1.0 52 1.0 53 1.0
 51
 52
 53
 54

alpha=1.2


