%mem=185GB
%nprocshared=36
%chk=I1_f_scan_modre_thf_TS1_IRC_t.chk
#p opt freq b3lyp/genecp scrf=(solvent=thf,pcm) geom=connectivity empiricaldispersion=gd3bj scf=xqc

I1_f_scan_modre_thf_TS1_IRC_t

0 1
 C                 -1.72223100    0.24860700   -0.17541700
 H                 -1.06337400    0.10641000    0.74048400
 I                 -3.82293300    0.01856600    0.55792000
 Si                -1.63517800    1.94873400   -0.99469600
 C                 -2.82779600    2.01366800   -2.46185500
 H                 -3.87299600    2.00345900   -2.13641200
 H                 -2.66115400    2.93313900   -3.03723300
 H                 -2.68406100    1.16328300   -3.13908000
 C                 -2.14301800    3.34524400    0.17577300
 H                 -3.20932500    3.27160800    0.41330100
 H                 -1.59048900    3.35102300    1.11960800
 H                 -1.97417500    4.30911800   -0.32043600
 C                  0.09638100    2.23969700   -1.69381200
 H                  0.19981500    1.75084200   -2.66779100
 H                  0.26920400    3.31390700   -1.82620900
 H                  0.87644700    1.84817100   -1.04037000
 C                 -1.51726900   -2.59862600   -2.67384600
 C                 -0.10734700   -1.92280000   -2.77627700
 B                 -1.36652700   -0.87271700   -1.17926400
 O                 -0.04264100   -1.15710100   -1.52220100
 O                 -2.25878000   -1.63111700   -1.88455700
 C                 -0.02504900   -0.91647400   -3.92712900
 H                  0.90184900   -0.34343600   -3.85285600
 H                 -0.03110700   -1.42713300   -4.89432100
 H                 -0.86031600   -0.21133100   -3.90254900
 C                  1.05694300   -2.89598300   -2.83692100
 H                  0.96487000   -3.53920100   -3.71839900
 H                  2.00196600   -2.35172800   -2.91732400
 H                  1.09531700   -3.52796700   -1.94892000
 C                 -2.23871100   -2.78084100   -4.00422900
 H                 -1.66237800   -3.43045900   -4.67164200
 H                 -3.21087100   -3.25136200   -3.82862600
 H                 -2.40985300   -1.82553000   -4.50450500
 C                 -1.50667600   -3.91793200   -1.89807900
 H                 -2.53901400   -4.20515600   -1.67809800
 H                 -1.04393300   -4.71748800   -2.48497000
 H                 -0.97226300   -3.82255600   -0.95090700
 C                 -0.42862100   -1.65280600    2.58914500
 C                 -1.55991100   -1.18712200    3.54277000
 C                 -1.11318600   -0.04770000    4.45910400
 C                 -0.54749800    1.09287100    3.61318600
 C                  0.59478400    0.61890600    2.67626100
 N                  0.21400000   -0.54265300    1.86108000
 H                 -1.95750300    0.30782000    5.06584100
 H                 -2.40330400   -0.83523900    2.94086200
 H                 -1.35557800    1.49844100    2.98767100
 H                 -1.92264000   -2.03926900    4.13601700
 H                 -0.35444600   -0.40250300    5.16994500
 H                 -0.19494400    1.91404100    4.25472700
 C                 -1.04420500   -2.62286600    1.56076200
 H                 -0.26310000   -3.00735300    0.89339300
 H                 -1.50162600   -3.48520800    2.06214400
 H                 -1.81838300   -2.15182100    0.95401700
 C                  0.55899300   -2.53355400    3.40084700
 H                  0.04935100   -3.41364700    3.81935900
 H                  1.34875200   -2.88820700    2.73829600
 H                  1.02556700   -2.00534300    4.23342200
 C                  0.91833900    1.78958000    1.73213400
 H                  1.21151100    2.68264200    2.29851000
 H                  1.73713100    1.53061200    1.05611300
 H                  0.05486300    2.04954800    1.12496200
 C                  1.88806500    0.40888100    3.51426100
 H                  2.66221000   -0.03316400    2.87801200
 H                  2.27366800    1.36280000    3.90240800
 H                  1.74534800   -0.25107500    4.37190300
 Li                 1.42627900   -1.02561400    0.33341400
 C                  3.55545100   -3.16834100   -0.44373000
 C                  3.67703400   -2.84504300    1.86737600
 C                  4.96927600   -3.58716600    0.00924300
 H                  3.56725500   -2.43523300   -1.25098100
 H                  2.96047900   -4.03078200   -0.76123200
 C                  5.12214400   -2.92315100    1.38894500
 H                  3.34637900   -3.80687200    2.28199400
 H                  3.47964100   -2.06092600    2.59830100
 H                  5.03275300   -4.67562200    0.10080200
 H                  5.73774400   -3.26705800   -0.69945000
 H                  5.75542100   -3.49773200    2.07007800
 H                  5.54676900   -1.91892400    1.29625700
 O                  2.91436000   -2.53582400    0.68448000
 C                  4.09306400    0.46204100    0.17059400
 C                  3.12684300    0.51460900   -1.91762800
 C                  5.26416000    0.27726300   -0.81759800
 H                  4.13338000   -0.19078000    1.04046900
 H                  4.02265300    1.50018000    0.51406000
 C                  4.57733500    0.11880700   -2.19762800
 H                  2.98128600    1.59720600   -2.02048800
 H                  2.38612700    0.00252200   -2.52776200
 H                  5.92862200    1.14486800   -0.79206700
 H                  5.86241900   -0.60383200   -0.57281400
 H                  5.02865200    0.74751600   -2.96953700
 H                  4.63061700   -0.91922600   -2.53925300
 O                  2.89618500    0.12551700   -0.55530200
 C                  1.18311400    5.39046200    0.07749900
 C                  2.63675600    4.85290000   -1.69013900
 C                  2.56957800    5.13252200    0.67062800
 H                  0.48475100    4.59107600    0.35507300
 H                  0.75030400    6.35053000    0.37797900
 C                  3.19360900    4.23475100   -0.40545900
 H                  3.28483400    5.66183300   -2.05710900
 H                  2.50630900    4.12230300   -2.49633900
 H                  3.13188600    6.06883800    0.76301000
 H                  2.52222800    4.65833400    1.65472200
 H                  4.28712700    4.21428100   -0.38414000
 H                  2.82434900    3.21119800   -0.29092100
 O                  1.35105200    5.39595800   -1.35166400

 1 4 1.0 19 1.0 2 1.0 3 1.0
 2
 3
 4 5 1.0 9 1.0 13 1.0
 5 6 1.0 7 1.0 8 1.0
 6
 7
 8
 9 10 1.0 11 1.0 12 1.0
 10
 11
 12
 13 14 1.0 15 1.0 16 1.0
 14
 15 105 1.0
 16
 17 18 1.0 21 1.0 30 1.0 34 1.0
 18 20 1.0 22 1.0 26 1.0
 19 20 1.0 21 1.0
 20 66 1.0
 21
 22 23 1.0 24 1.0 25 1.0
 23
 24
 25
 26 27 1.0 28 1.0 29 1.0
 27
 28
 29
 30 31 1.0 32 1.0 33 1.0
 31
 32
 33
 34 35 1.0 36 1.0 37 1.0
 35
 36
 37
 38 39 1.0 43 1.0 50 1.0 54 1.0
 39 40 1.0 45 1.0 47 1.0
 40 41 1.0 44 1.0 48 1.0
 41 42 1.0 46 1.0 49 1.0
 42 43 1.0 58 1.0 62 1.0
 43 66 1.0
 44
 45
 46
 47
 48
 49
 50 51 1.0 52 1.0 53 1.0
 51
 52
 53
 54 55 1.0 56 1.0 57 1.0
 55
 56
 57
 58 59 1.0 60 1.0 61 1.0
 59
 60
 61
 62 63 1.0 64 1.0 65 1.0
 63
 64
 65
 66 79 1.0 92 1.0
 67 69 1.0 70 1.0 71 1.0 79 1.0
 68 72 1.0 73 1.0 74 1.0 79 1.0
 69 72 1.0 75 1.0 76 1.0
 70
 71
 72 77 1.0 78 1.0
 73
 74
 75
 76
 77
 78
 79
 80 82 1.0 83 1.0 84 1.0 92 1.0
 81 85 1.0 86 1.0 87 1.0 92 1.0
 82 85 1.0 88 1.0 89 1.0
 83
 84
 85 90 1.0 91 1.0
 86
 87
 88
 89
 90
 91
 92
 93 95 1.0 96 1.0 97 1.0 105 1.0
 94 98 1.0 99 1.0 100 1.0 105 1.0
 95 98 1.0 101 1.0 102 1.0
 96
 97
 98 103 1.0 104 1.0
 99
 100
 101
 102
 103
 104
 105

C H O Si Li B N 
6-31G(d)
****
I
Lanl2dz
****

I
Lanl2dz


































