%mem=115GB
%nprocshared=24
%chk=I3_Bpin_2_thf.chk
#p opt freq b3lyp/genecp scrf=(solvent=thf,pcm) empiricaldispersion=gd3bj
scf=xqc

I3_Bpin_2_thf

0 1
 C                 -0.20464000   -1.03860000   -0.29431300
 I                  0.20651700   -1.91033800   -2.30036700
 C                 -3.92982100   -0.60823800   -0.25607000
 C                 -3.58005800   -0.62670300    1.27144500
 B                 -1.66928200   -0.90684900    0.02228500
 O                 -2.14584400   -0.43725000    1.25619300
 O                 -2.73053800   -1.15876000   -0.84877600
 C                 -3.85252900   -1.98496900    1.92837500
 H                 -3.39512700   -1.99539300    2.92255000
 H                 -4.92522200   -2.17428000    2.03910200
 H                 -3.41320900   -2.79784600    1.34199800
 C                 -4.21817500    0.48863700    2.09267400
 H                 -5.31085200    0.41071400    2.06930400
 H                 -3.89432600    0.41109700    3.13569800
 H                 -3.93296100    1.47520600    1.72112100
 C                 -5.12071200   -1.47181200   -0.65686700
 H                 -6.03447000   -1.12785800   -0.15938100
 H                 -5.27781600   -1.40562200   -1.73853600
 H                 -4.95735200   -2.52110400   -0.40134200
 C                 -4.09271800    0.81352500   -0.80728100
 H                 -4.13386600    0.76739700   -1.90040700
 H                 -5.01145700    1.28850300   -0.44802900
 H                 -3.23795000    1.43279100   -0.52257000
 Li                 0.14976600    0.99636600   -0.88633500
 C                 -0.95162200    2.65017300    1.20204300
 C                 -1.38058400    3.63653700   -0.92580600
 C                 -1.84546800    3.86989800    1.39879300
 H                  0.06532400    2.83568400    1.56889500
 H                 -1.33265500    1.72218000    1.62905400
 C                 -1.52085300    4.70903100    0.15348500
 H                 -2.34606200    3.38940800   -1.38155200
 H                 -0.67269200    3.89606200   -1.71759900
 H                 -2.90127900    3.57579500    1.39625700
 H                 -1.63628500    4.39011700    2.33711100
 H                 -2.29340400    5.44266300   -0.09083000
 H                 -0.57133300    5.23892800    0.28968700
 C                  3.01452400    0.91582600   -1.75531700
 C                  2.27559100    3.06179100   -1.02312500
 C                  4.23719300    1.75887100   -1.40568800
 H                  2.91998300    0.76988100   -2.83727200
 H                  2.96824300   -0.05004800   -1.25143900
 C                  3.70055300    3.18925400   -1.56134600
 H                  2.23190000    3.22039300    0.06068600
 H                  1.56637500    3.73669500   -1.50792900
 H                  4.54455800    1.57912400   -0.36948600
 H                  5.08811900    1.54349900   -2.05708400
 H                  4.28329100    3.93356600   -1.01229900
 H                  3.68423600    3.47629600   -2.61851300
 O                  1.87535300    1.69755600   -1.29872900
 O                 -0.88859800    2.46174400   -0.23947200
 C                  2.19593100   -0.58278300    2.51360700
 C                  2.97043300   -1.62588300    1.63724700
 B                  0.94003100   -1.13936000    0.67316200
 O                  0.85005600   -0.69560200    1.99902500
 O                  2.23938200   -1.57416400    0.38855700
 C                  2.65521600    0.85997600    2.26614200
 H                  1.95847900    1.54280500    2.76285300
 H                  3.65893800    1.04520300    2.66208500
 H                  2.64943300    1.08886000    1.19701500
 C                  2.18171100   -0.88134500    4.00872100
 H                  3.19964200   -0.88171900    4.41443900
 H                  1.60722900   -0.11108300    4.53381100
 H                  1.72154400   -1.84948300    4.21785100
 C                  4.43256700   -1.28687900    1.36984100
 H                  4.99862100   -1.24793400    2.30712400
 H                  4.88094900   -2.05718200    0.73405800
 H                  4.53642000   -0.32590500    0.86196100
 C                  2.85057600   -3.05734600    2.17264900
 H                  3.22116200   -3.75168100    1.41232300
 H                  3.43734200   -3.19910100    3.08597700
 H                  1.80692800   -3.30870200    2.38490900
 C                  0.56353900    0.47966663   -3.71659845
 C                 -1.61917614    1.46492931   -3.14551254
 C                 -0.47072341   -0.07481324   -4.68557447
 H                  1.01338841   -0.34809300   -3.11228875
 H                  1.39952271    0.97239322   -4.27319260
 C                 -1.83032592    0.48197871   -4.28823458
 H                 -1.96158680    2.48839141   -3.44127157
 H                 -2.22215437    1.16173118   -2.25303612
 H                 -0.21995267    0.22350311   -5.73474563
 H                 -0.47920482   -1.19304154   -4.65477404
 H                 -2.31537139    0.99030094   -5.15892111
 H                 -2.51229798   -0.34576129   -3.96861959
 O                 -0.13539988    1.47899139   -2.80616654

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