%mem=185GB
%nprocshared=36
%chk=I4_c_LiI_THF_3b_6.chk
#p opt freq b3lyp/genecp scrf=(solvent=thf,pcm) empiricaldispersion=gd3bj
scf=xqc

I4_c_LiI_THF_3b_6

0 1
 I                  1.27913679   -1.46550860   -0.26309016
 Li                -0.23065100   -0.02658400    1.22137500
 C                 -3.11000400    0.37802600    0.77583400
 C                 -2.37768000   -1.75210600    0.24121000
 C                 -3.55717600    0.13985800   -0.68431800
 H                 -2.68215800    1.36462700    0.95916400
 H                 -3.93009100    0.20376800    1.48184500
 C                 -2.83900600   -1.17084900   -1.09359600
 H                 -3.17403700   -2.32068000    0.73911100
 H                 -1.47057900   -2.35540700    0.18274000
 H                 -4.64407300    0.03659700   -0.73889700
 H                 -3.26959100    0.97029900   -1.33383600
 H                 -3.48919100   -1.85691600   -1.64223500
 H                 -1.96626600   -0.95628500   -1.71830700
 C                  0.99560900    2.59774300    1.12413800
 C                 -0.32967400    2.02066400   -0.76652600
 C                  1.38612000    3.49974400   -0.04573800
 H                  1.80059900    1.89931700    1.38000500
 H                  0.68917400    3.14295700    2.02045100
 C                  0.96579400    2.65615500   -1.25767700
 H                 -1.19307600    2.68085700   -0.91020600
 H                 -0.53625800    1.04832500   -1.22014300
 H                  0.81883400    4.43652000   -0.01473800
 H                  2.45193700    3.74177400   -0.03797200
 H                  0.81942500    3.24647700   -2.16598100
 H                  1.70804900    1.87671700   -1.45814600
 O                 -2.06617300   -0.58775100    1.03665800
 O                 -0.14308600    1.81865500    0.66121900
 C                 -0.03172890    1.05906419    3.91031076
 C                 -0.33176841   -1.38163606    3.79162794
 C                 -0.85874317    0.62787190    5.11288375
 H                 -0.62038969    1.75791235    3.26391271
 H                  0.88471491    1.60931422    4.24016065
 C                 -1.10112721   -0.87053656    5.00136101
 H                  0.42910245   -2.14051122    4.10368110
 H                 -1.02470136   -1.88718600    3.07309528
 H                 -0.31628455    0.86432134    6.06286745
 H                 -1.82985054    1.18245267    5.14196598
 H                 -0.76271089   -1.39260362    5.93124059
 H                 -2.19406708   -1.08104620    4.88490818
 O                  0.34674582   -0.19097182    3.12914583

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