%mem=115GB
%nprocshared=24
%chk=C_O_1_TS_b1_opt_m5_TS_IRC1.chk
#p opt freq b3lyp/genecp scrf=(solvent=thf,pcm) empiricaldispersion=gd3bj scf=xqc

C_O_1_TS_b1_opt_m5_TS_IRC1

0 1
 C                 -0.89707000   -0.40087200    0.27657600
 I                 -3.82416400   -0.99373900   -0.28836200
 Si                -1.22064200   -0.89667200    2.12730900
 C                  0.41130800   -0.50407900    2.99807300
 H                  0.39084700   -0.82748500    4.04618600
 H                  1.27211700   -0.96559100    2.50795900
 H                  0.56806900    0.57805600    2.98024900
 C                 -2.52961700    0.15877500    2.99285700
 H                 -3.54164700   -0.13344900    2.70557200
 H                 -2.41584000    0.01395500    4.07598400
 H                 -2.39681600    1.21948500    2.77091900
 C                 -1.67462400   -2.70445700    2.46745600
 H                 -0.87716200   -3.41859100    2.24332600
 H                 -1.89916000   -2.78430100    3.53955900
 H                 -2.56978200   -2.99612300    1.91265800
 C                 -1.50688400    3.30777800    0.31430400
 C                 -1.27021700    3.06898400   -1.21774800
 B                 -1.22032500    1.07927400   -0.10730800
 O                 -1.46022100    1.63178700   -1.34063600
 O                 -1.08763700    2.03817600    0.88065200
 C                  0.16696100    3.36165400   -1.65870300
 H                  0.29908800    3.00280900   -2.68347300
 H                  0.38587000    4.43369000   -1.63911700
 H                  0.88710800    2.84227100   -1.02081800
 C                 -2.26251400    3.76927900   -2.13593900
 H                 -2.19899500    4.85619000   -2.01458300
 H                 -2.03268500    3.52914100   -3.17881200
 H                 -3.28672100    3.45179000   -1.93103500
 C                 -0.67164600    4.42291700    0.93167600
 H                 -0.94957700    5.39150800    0.50254400
 H                 -0.85535000    4.46389500    2.01002500
 H                  0.39711000    4.26942900    0.77296200
 C                 -2.98341600    3.48245300    0.67808500
 H                 -3.08508700    3.46197000    1.76742900
 H                 -3.37756200    4.43595300    0.31347500
 H                 -3.58631800    2.66772900    0.26628500
 C                  0.34500100   -2.60171600   -0.26797200
 C                 -0.58666400   -3.71870800   -0.73906800
 C                 -0.69504300   -3.68868200   -2.26756400
 C                 -1.19220600   -2.31953000   -2.74811800
 C                 -0.34104000   -1.15871300   -2.20416000
 C                 -0.13187900   -1.22065600   -0.69459900
 H                  0.50110500   -2.62795600    0.81188400
 H                 -0.20889900   -4.68944900   -0.39341400
 H                  0.29474800   -3.90003300   -2.70118200
 H                 -1.19020000   -2.27830100   -3.84495900
 H                  0.66339200   -1.21624200   -2.64976600
 O                  0.72147000   -0.20908100   -0.15251300
 H                 -0.77260800   -0.19793600   -2.48657100
 H                 -2.22596900   -2.17929400   -2.41897200
 H                 -1.37051000   -4.47806000   -2.61984700
 H                 -1.57983400   -3.57827300   -0.29810300
 H                  1.33124000   -2.74569100   -0.72883800
 Li                 2.60430200   -0.10141300    0.03806900
 C                  4.52299300    1.58891100   -1.46849300
 C                  2.72214000    0.88096700   -2.81552100
 C                  4.00795900    2.82608300   -2.19401100
 H                  5.42377400    1.18519400   -1.95096500
 H                  4.71218100    1.73188100   -0.40431800
 C                  3.27030600    2.19982800   -3.38925700
 H                  1.66442800    0.93597100   -2.55451500
 H                  2.87732700    0.03312200   -3.49091500
 H                  3.30898900    3.37090000   -1.54988000
 H                  4.80884300    3.50765400   -2.49294400
 H                  2.47413500    2.83861400   -3.77937600
 H                  3.97340700    2.00114300   -4.20455800
 C                  3.59593600   -2.64984000    1.35162200
 C                  4.22387300   -2.33895100   -0.91958700
 C                  3.72739300   -4.02255500    0.69693500
 H                  2.63574700   -2.48871900    1.84569300
 H                  4.40253300   -2.46627500    2.07179600
 C                  4.68029900   -3.72631400   -0.47059000
 H                  5.02271000   -1.71721400   -1.32800200
 H                  3.41261200   -2.39632100   -1.65474400
 H                  4.11179600   -4.77641600    1.38872900
 H                  2.75528100   -4.36098100    0.32303500
 H                  5.71661200   -3.69215200   -0.11674100
 H                  4.61664500   -4.46197000   -1.27657800
 O                  3.44760000    0.63672600   -1.58384400
 O                  3.71310000   -1.69075500    0.27417500
 C                  4.09146300    1.06163300    2.45422400
 C                  2.31460400    2.33275600    1.61501600
 C                  3.34237700    1.56242600    3.68508500
 H                  4.95999500    1.69500800    2.22270300
 H                  4.41339400    0.02026700    2.50763300
 C                  2.46949500    2.69742600    3.10764000
 H                  1.29477300    2.07008500    1.33370500
 H                  2.67347500    3.13792200    0.96222300
 H                  2.71575600    0.76089000    4.08512000
 H                  4.01634500    1.90586200    4.47435200
 H                  1.50072800    2.76545000    3.60923500
 H                  2.96940900    3.66440100    3.21528200
 O                  3.12860300    1.15916800    1.39412500

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

I
Lanl2dz


































