%mem=115GB
%nprocshared=36
%chk=n_m3_TS.chk
#p opt=(calcfc,ts,modredundant,noeigentest) freq b3lyp/genecp scrf=(solvent=thf,pcm) empiricaldispersion=gd3bj scf=xqc

n_m3_TS

0 1
 C                 -1.93562100   -0.55068300    0.23455300
 I                 -3.69074500   -0.48969800   -1.18058100
 Si                -2.61128000   -0.95958200    1.94346600
 C                 -1.31048500   -0.58289400    3.27610500
 H                 -1.73657300   -0.77232300    4.27010600
 H                 -0.40079000   -1.18515900    3.18238600
 H                 -1.02258600    0.46939200    3.20702900
 C                 -4.12282900    0.10341600    2.35836600
 H                 -5.01007000   -0.22474800    1.80765200
 H                 -4.34001700    0.01385500    3.43095700
 H                 -3.95888500    1.15928900    2.13283400
 C                 -3.19648200   -2.75398500    2.19205200
 H                 -2.37018700   -3.47144300    2.22289700
 H                 -3.74137600   -2.83374800    3.14219900
 H                 -3.88035700   -3.06224100    1.39231200
 C                 -1.09160300    3.18287200    0.90452800
 C                 -0.67659900    3.20297600   -0.60786400
 B                 -0.71937300    1.01184200    0.18530000
 O                 -0.81766500    1.82628700   -0.98935900
 O                 -0.66014100    1.87704500    1.31853700
 C                  0.79017400    3.61463800   -0.80019600
 H                  1.06154400    3.47981800   -1.85001200
 H                  0.95529300    4.66658200   -0.54336400
 H                  1.45591800    2.99544500   -0.19182200
 C                 -1.56916600    4.05754400   -1.50535600
 H                 -1.55625600    5.10764500   -1.19073600
 H                 -1.20638300    4.00965700   -2.53803500
 H                 -2.60086700    3.69956300   -1.49338100
 C                 -0.40065000    4.22743800    1.77834200
 H                 -0.64795200    5.24147900    1.44420800
 H                 -0.73877500    4.12126400    2.81494300
 H                  0.68510400    4.11105100    1.76280600
 C                 -2.61011200    3.27912000    1.09289100
 H                 -2.84993000    3.07448600    2.14090700
 H                 -2.98570800    4.27747200    0.84455300
 H                 -3.12619200    2.54256000    0.47138100
 C                 -0.12934400   -2.47677000    0.39924700
 C                 -0.78251500   -3.74070400   -0.16882200
 C                 -0.48343700   -3.87588100   -1.66414800
 C                 -0.99581100   -2.63894100   -2.40717600
 C                 -0.43936300   -1.34157600   -1.80360000
 C                 -0.61626100   -1.18632300   -0.27913700
 H                 -0.27125200   -2.41275900    1.48028600
 H                 -0.42540700   -4.62025200    0.38256800
 H                  0.60277700   -3.97892200   -1.80996800
 H                 -0.72112300   -2.68375900   -3.46930000
 H                  0.64368300   -1.32464600   -1.97862500
 O                  0.26743700   -0.09259100    0.15720600
 H                 -0.85305800   -0.46397000   -2.30632200
 H                 -2.08948100   -2.62994200   -2.36576100
 H                 -0.94504200   -4.78430000   -2.07115000
 H                 -1.86807000   -3.69456600   -0.02333900
 H                  0.95027000   -2.53659000    0.22906800
 Li                 2.15547200    0.03895600   -0.00910400
 C                  4.09316100    1.18979600   -1.95861600
 C                  1.95641300    0.96029700   -2.90190800
 C                  3.84001400    2.48463400   -2.72170100
 H                  4.70537100    0.48952100   -2.54563100
 H                  4.54852500    1.32710300   -0.97670600
 C                  2.69327900    2.07955800   -3.66730700
 H                  0.98371000    1.25629600   -2.50833800
 H                  1.83902400    0.05970900   -3.51420200
 H                  3.51258100    3.26280000   -2.02529400
 H                  4.72597400    2.84270700   -3.25309700
 H                  2.03166600    2.91761500   -3.90261200
 H                  3.09466500    1.69796300   -4.61132800
 C                  3.39783500   -2.50497700    1.22711800
 C                  3.54112100   -2.37310500   -1.13910500
 C                  3.42922300   -3.92634600    0.67247000
 H                  2.56896500   -2.31026100    1.91174600
 H                  4.34081900   -2.25129100    1.72587400
 C                  4.11403300   -3.71675300   -0.68620300
 H                  4.23654300   -1.77544300   -1.73153100
 H                  2.61172700   -2.49649400   -1.70527300
 H                  3.96886000   -4.61534000    1.32741800
 H                  2.41127900   -4.30632600    0.53456800
 H                  5.19988000   -3.64690000   -0.55791300
 H                  3.90437600   -4.51552200   -1.40241600
 O                  2.78401800    0.63827800   -1.75497700
 O                  3.23451700   -1.64417900    0.07655200
 C                  4.38212600    0.82777200    1.82281800
 C                  2.31041100    1.59318600    2.51437100
 C                  4.23537900    0.40377000    3.30494300
 H                  5.01588100    1.71715300    1.72177800
 H                  4.76491100    0.04071400    1.17213000
 C                  2.73313600    0.61477700    3.60413300
 H                  1.25390900    1.58364700    2.24986500
 H                  2.61781900    2.62042900    2.75982700
 H                  4.54250900   -0.63236500    3.46723200
 H                  4.85646300    1.03732200    3.94459300
 H                  2.17649600   -0.32165200    3.48941800
 H                  2.55021200    0.99893900    4.61124400
 O                  3.05324300    1.14820800    1.35824700

B 1 18 B 

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