%chk=n_m3_TS_f.chk
%mem=115GB
%nprocshared=24
#p opt freq b3lyp/genecp scrf=(solvent=thf) empiricaldispersion=gd3bj scf=xqc

n_m3_TS_f

0 1
 C                 -1.94211600   -0.96582800    0.13155100
 I                 -3.62716800   -0.43169300   -1.24258800
 Si                -2.54336300   -1.50138700    1.77440100
 C                 -1.34520700   -0.98102000    3.16549000
 H                 -1.74014700   -1.28738100    4.14285600
 H                 -0.34954300   -1.42494500    3.05774200
 H                 -1.22009700    0.10593200    3.15893900
 C                 -4.23140900   -0.76479000    2.23749500
 H                 -5.03868200   -1.19936000    1.63915500
 H                 -4.43763000   -0.99321700    3.29189200
 H                 -4.27354800    0.32036900    2.11316000
 C                 -2.80949000   -3.38232900    2.00763000
 H                 -1.86929700   -3.94472800    1.97835500
 H                 -3.29101300   -3.59102000    2.97361500
 H                 -3.45924300   -3.78377200    1.21941100
 C                 -0.36646031    4.42919657    1.59955906
 C                 -0.33313003    4.53367011    0.02949159
 B                  0.06148087    2.37252484    0.67979718
 O                 -0.38730172    3.14782098   -0.38063900
 O                  0.21516858    3.12351175    1.83448371
 C                  0.98796795    5.10134938   -0.50147981
 H                  1.00656015    4.99756766   -1.59069621
 H                  1.10190229    6.16201186   -0.25631780
 H                  1.84064557    4.55095422   -0.09164996
 C                 -1.51372717    5.27640721   -0.58547332
 H                 -1.54956235    6.31204008   -0.22920056
 H                 -1.40699979    5.29513469   -1.67531075
 H                 -2.45695863    4.78228853   -0.34546644
 C                  0.47290741    5.46771107    2.33387931
 H                  0.11307512    6.48063941    2.12127747
 H                  0.39899698    5.30223784    3.41368004
 H                  1.52668784    5.40572199    2.05210438
 C                 -1.78852669    4.39753923    2.15963016
 H                 -1.74781607    4.12490934    3.21903392
 H                 -2.27696770    5.37397646    2.07232458
 H                 -2.38659945    3.64858160    1.63755020
 C                  0.13456500   -2.39146100    0.12683700
 C                 -0.33535500   -3.70585400   -0.51132000
 C                 -0.15133400   -3.67658500   -2.03169800
 C                 -0.88222300   -2.47364800   -2.63709900
 C                 -0.43990800   -1.16500100   -1.96746000
 C                 -0.64291400   -1.19424700   -0.44832700
 H                  0.03097800   -2.42879600    1.21389700
 H                  0.21666600   -4.54585000   -0.06982200
 H                  0.92212600   -3.61005900   -2.26875600
 H                 -0.69210300   -2.40988700   -3.71647000
 H                  0.63043100   -1.01984500   -2.15483000
 O                  0.56409849    1.11120706    0.55242473
 H                 -0.95930600   -0.30559500   -2.39447200
 H                 -1.96243000   -2.60138800   -2.51056400
 H                 -0.51469400   -4.61057900   -2.47999200
 H                 -1.39504200   -3.85885400   -0.27973600
 H                  1.19832300   -2.25327600   -0.08810100
 Li                 2.41811716    0.80847653    0.49736099
 C                  4.41343656    2.36484165   -1.12075447
 C                  2.34399404    2.14771597   -2.20525629
 C                  4.26438136    3.61971563   -1.97404832
 H                  5.03917732    1.61031969   -1.62178870
 H                  4.80099926    2.54143982   -0.11540018
 C                  3.16815344    3.20188213   -2.97380442
 H                  1.35392067    2.49005146   -1.90599833
 H                  2.24525424    1.21583578   -2.77323313
 H                  3.92304314    4.45128252   -1.34959313
 H                  5.19812874    3.91392299   -2.46195085
 H                  2.55356989    4.04793724   -3.29192811
 H                  3.61636652    2.75942869   -3.86889943
 C                  3.40147319   -2.08521152    0.93085227
 C                  3.32275509   -1.32658497   -1.31721656
 C                  3.09216759   -3.28201509    0.03787996
 H                  2.71064147   -1.96381258    1.76834057
 H                  4.42752324   -2.12446474    1.31503653
 C                  3.66006743   -2.81893279   -1.31213652
 H                  4.06746746   -0.70771464   -1.82324219
 H                  2.34109436   -1.13433205   -1.76258911
 H                  3.54880489   -4.20455604    0.40541582
 H                  2.00983830   -3.43435082   -0.03179849
 H                  4.74499780   -2.96767428   -1.33897843
 H                  3.22112157   -3.34162201   -2.16588724
 O                  3.07292112    1.87577853   -0.98334728
 O                  3.26774283   -0.92633804    0.07614813
 C                  4.66902055    0.86105570    2.42775605
 C                  2.66722932    1.60107698    3.32077756
 C                  4.44611140    0.03703505    3.71933611
 H                  5.38324511    1.67762219    2.59304267
 H                  4.99675304    0.26881067    1.57223150
 C                  2.97247226    0.32275018    4.09416575
 H                  1.62255813    1.76197883    3.06833690
 H                  3.05853020    2.48848355    3.83828355
 H                  4.62486302   -1.02912870    3.55948156
 H                  5.12655588    0.37228972    4.50705023
 H                  2.31836785   -0.48187982    3.74140502
 H                  2.82112906    0.43490849    5.17095104
 O                  3.38842715    1.42685492    2.08182941

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