%mem=43GB
%nprocshared=20
%chk=I1_f2_Bpin_thf_modre_TS_IRC_r.chk
#p opt freq b3lyp/genecp scrf=(solvent=thf,pcm) geom=connectivity
empiricaldispersion=gd3bj scf=xqc

I1_f2_Bpin_thf_modre_TS_IRC_r

0 1
 C                 -0.71338900   -0.12019700   -0.72792200
 H                  0.35516900   -0.08399300   -1.17388300
 I                 -1.96986900    0.54125900   -2.41251800
 C                 -1.23944900    2.50776100    1.96201700
 C                 -0.08255700    1.61494100    2.53407100
 B                 -0.70653400    0.86643300    0.46266300
 O                  0.38477800    0.91593300    1.32708800
 O                 -1.71396800    1.70660200    0.84284800
 C                 -0.58472500    0.54140800    3.50212400
 H                  0.23270400   -0.13998700    3.74187500
 H                 -0.94201900    0.98991300    4.43347300
 H                 -1.39111700   -0.04810900    3.05769900
 C                  1.06774600    2.39403400    3.14768200
 H                  0.72149400    2.93598800    4.03423900
 H                  1.86577800    1.71141100    3.45189000
 H                  1.48461800    3.11322500    2.44339900
 C                 -2.40392700    2.73967200    2.91540300
 H                 -2.08799700    3.36060100    3.76065700
 H                 -3.21520700    3.24602300    2.38567600
 H                 -2.80003800    1.80043100    3.30412700
 C                 -0.75966000    3.84021300    1.38150500
 H                 -1.58517000    4.29812600    0.82863700
 H                 -0.44981400    4.53072200    2.17177000
 H                  0.07495400    3.69803100    0.69036800
 C                  2.28681500    1.43073300   -2.18993800
 C                  1.86193200    1.49664500   -3.67869100
 C                  2.42255700    0.32969000   -4.49037500
 C                  2.00212600   -0.98167800   -3.82989100
 C                  2.41181200   -1.06304500   -2.33524600
 N                  2.02848200    0.12616900   -1.56247700
 H                  2.05470300    0.37094000   -5.52483700
 H                  0.76659100    1.45899200   -3.72674500
 H                  0.90760600   -1.05599400   -3.88690100
 H                  2.17265500    2.45826200   -4.11283300
 H                  3.51732800    0.39462900   -4.55304500
 H                  2.40999300   -1.84391500   -4.37739300
 C                  1.45866800    2.49092500   -1.43724300
 H                  1.70047000    2.49098100   -0.36980000
 H                  1.65866000    3.49718300   -1.82652100
 H                  0.38714800    2.30131600   -1.54086800
 C                  3.77279000    1.87912700   -2.08112700
 H                  3.88852200    2.95141900   -2.29613500
 H                  4.13404300    1.68710600   -1.06927200
 H                  4.42450100    1.34041700   -2.77337100
 C                  1.66492000   -2.27450200   -1.74096300
 H                  2.07139700   -3.22103100   -2.12064100
 H                  1.74491300   -2.27635100   -0.65177200
 H                  0.60284400   -2.24935000   -1.99950200
 C                  3.93091900   -1.38232400   -2.24380500
 H                  4.24621900   -1.37577300   -1.19538500
 H                  4.16510000   -2.37039100   -2.66612000
 H                  4.54204900   -0.64831800   -2.77417000
 Li                 2.28297700    0.14607100    0.42493300
 C                  4.02440200    2.69677500    1.45005800
 C                  5.03767900    0.56121700    1.49726000
 C                  5.51052900    2.87884300    1.16132900
 H                  3.77437700    3.04586000    2.45845200
 H                  3.36909600    3.18822900    0.72915000
 C                  6.10390800    1.61632000    1.80004700
 H                  5.22764300    0.04818000    0.54808500
 H                  4.93739700   -0.18460400    2.28733200
 H                  5.69266900    2.88790700    0.08201400
 H                  5.90415400    3.80552100    1.58772800
 H                  7.08055300    1.34190000    1.39258700
 H                  6.21069200    1.75246600    2.88207000
 O                  3.78044100    1.27304300    1.37297000
 C                  3.71560200   -2.65028700    1.22890000
 C                  2.42377100   -1.53191300    2.86976400
 C                  3.68502300   -3.51100800    2.49232100
 H                  4.71867500   -2.25368000    1.03652200
 H                  3.36942500   -3.17327300    0.33676900
 C                  3.38460500   -2.47766900    3.58636200
 H                  1.38678800   -1.87809000    2.92996600
 H                  2.47788000   -0.50059900    3.22578400
 H                  2.87862400   -4.24981800    2.43445100
 H                  4.62548000   -4.04609600    2.64809800
 H                  2.94225900   -2.91425700    4.48584900
 H                  4.30014400   -1.94979700    3.87668900
 O                  2.82440800   -1.53807700    1.48144000
 C                 -1.18586200   -3.37040300    1.13608800
 C                 -2.29590400   -3.46624500    0.02703400
 B                 -1.11907200   -1.53565300   -0.23777700
 O                 -1.87955200   -2.44843600   -0.92434100
 O                 -0.75204700   -1.98686500    1.01530800
 C                 -1.67827000   -3.58608200    2.56287400
 H                 -0.83969300   -3.48336600    3.25948800
 H                 -2.44054300   -2.85440800    2.83906500
 H                 -2.09683600   -4.59125000    2.68148600
 C                 -3.68028300   -3.04437900    0.52714700
 H                 -4.34862500   -2.93233800   -0.33152000
 H                 -4.10838300   -3.78831200    1.20624000
 H                 -3.63386200   -2.08339000    1.04638300
 C                 -2.37373300   -4.80396400   -0.69640400
 H                 -2.62212600   -5.60832000    0.00446500
 H                 -3.15769300   -4.76292700   -1.45895200
 H                 -1.43073900   -5.04810500   -1.18998000
 C                  0.02489900   -4.26272400    0.85682500
 H                 -0.21819500   -5.31859500    1.01111300
 H                  0.39278100   -4.13166300   -0.16288200
 H                  0.82978800   -3.99043500    1.54450100
 C                 -4.97921700    2.05529900    0.02770400
 C                 -5.66440200    1.56769400    2.22119100
 C                 -5.16986500    0.53860600    0.14542800
 H                 -3.92801400    2.30179300   -0.14774500
 H                 -5.58985800    2.50131800   -0.76610500
 C                 -4.99708200    0.31490900    1.65344300
 H                 -6.75365000    1.42583200    2.30394100
 H                 -5.28196700    1.86178600    3.20426100
 H                 -6.17910200    0.24637400   -0.16818700
 H                 -4.44724000   -0.01182400   -0.46112800
 H                 -5.45535800   -0.60997800    2.01598600
 H                 -3.93136400    0.30346300    1.90597200
 O                 -5.38065300    2.62158900    1.29425400

 1 3 1.0 6 1.0 82 1.0
 2
 3
 4 5 1.0 8 1.0 17 1.0 21 1.0
 5 7 1.0 9 1.0 13 1.0
 6 7 1.0 8 1.0
 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
 16
 17 18 1.0 19 1.0 20 1.0
 18
 19
 20
 21 22 1.0 23 1.0 24 1.0
 22
 23
 24
 25 26 1.0 30 1.0 37 1.0 41 1.0
 26 27 1.0 32 1.0 34 1.0
 27 28 1.0 31 1.0 35 1.0
 28 29 1.0 33 1.0 36 1.0
 29 30 1.0 45 1.0 49 1.0
 30 53 1.0
 31
 32
 33
 34
 35
 36
 37 38 1.0 39 1.0 40 1.0
 38
 39
 40
 41 42 1.0 43 1.0 44 1.0
 42
 43
 44
 45 46 1.0 47 1.0 48 1.0
 46
 47
 48
 49 50 1.0 51 1.0 52 1.0
 50
 51
 52
 53
 54 56 1.0 57 1.0 58 1.0 66 1.0
 55 59 1.0 60 1.0 61 1.0 66 1.0
 56 59 1.0 62 1.0 63 1.0
 57
 58
 59 64 1.0 65 1.0
 60
 61
 62
 63
 64
 65
 66
 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 81 1.0 84 1.0 85 1.0 97 1.0
 81 83 1.0 89 1.0 93 1.0
 82 83 1.0 84 1.0
 83
 84
 85 86 1.0 87 1.0 88 1.0
 86
 87
 88
 89 90 1.0 91 1.0 92 1.0
 90
 91
 92
 93 94 1.0 95 1.0 96 1.0
 94
 95
 96
 97 98 1.0 99 1.0 100 1.0
 98
 99
 100
 101 103 1.0 104 1.0 105 1.0 113 1.0
 102 106 1.0 107 1.0 108 1.0 113 1.0
 103 106 1.0 109 1.0 110 1.0
 104
 105
 106 111 1.0 112 1.0
 107
 108
 109
 110
 111
 112
 113

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