%nprocshared=36
%mem=41GB
%chk=tsc120cn2_dissoc_an
#p opt=(loose,modredundant) b3lyp 6-31G(d) scrf=(pcm,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024,conver=6)

preopt loose

-1 1
 C                 -3.95413299    3.13132183    1.67488302
 C                 -3.03054924    3.19175104    0.55243874
 C                 -3.51734355    3.37932698   -0.74560141
 C                 -4.94754186    3.48922533   -0.97317368
 C                 -5.83287939    3.42304268    0.10273791
 C                 -5.32595502    3.24480861    1.45448765
 C                 -3.44776806    2.15949523    2.62979766
 C                 -2.21944634    1.61214641    2.09448059
 C                 -1.95229499    2.26142126    0.79932539
 C                 -1.39936419    1.53948825   -0.24239769
 C                 -2.94772570    2.61759881   -1.83197819
 C                 -5.25920375    2.79653176   -2.21462653
 C                 -6.44513952    2.06791600   -2.32925817
 C                 -7.36696283    2.00059555   -1.20871564
 C                 -7.06441118    2.66337712   -0.01595788
 C                 -7.32302258    2.02048998    1.26004932
 C                 -6.24988624    2.38044821    2.17198272
 C                 -5.76708348    1.44623235    3.08805885
 C                 -4.33872676    1.33313810    3.32542869
 C                 -1.92788607    0.26809847    2.26501894
 C                 -2.83476416   -0.58871996    2.99668990
 C                 -4.02487607   -0.07056301    3.51561493
 C                 -5.25274182   -0.82878398    3.39201640
 C                 -6.33355122    0.10574472    3.12675300
 C                 -7.35828194   -0.24067344    2.24702404
 C                 -7.86525205    0.73530446    1.29613700
 C                 -8.17328002    0.04237516    0.05784775
 C                 -7.93025050    0.66356318   -1.17049444
 C                 -4.02133868    2.25607695   -2.74387590
 C                 -5.81483015   -1.98470870   -2.62974478
 C                 -4.93054448   -1.15216192   -3.31523995
 C                 -3.49877095   -1.25930044   -3.08312861
 C                 -3.00569661   -2.18305341   -2.15769757
 C                 -3.92787183   -3.05025780   -1.44163669
 C                 -6.22223137   -3.02623519   -0.56579969
 C                 -7.30587550   -2.09375340   -0.81739466
 C                 -7.05211792   -1.44761774   -2.09664765
 C                 -7.35988909   -0.09638220   -2.26918198
 C                 -6.44113304    0.77146577   -2.98479187
 C                 -5.24965031    0.25331153   -3.49772064
 C                 -2.93896600    0.06970465   -3.11714591
 C                 -1.91634952    0.40445210   -2.22307120
 C                 -1.38910284   -0.56890811   -1.30806794
 C                 -1.90977577   -1.84197948   -1.28542061
 C                 -3.42547830   -3.25252294   -0.11145078
 C                 -4.30254097   -3.29324474    0.95676687
 C                 -5.72546813   -3.18573888    0.73264028
 C                 -7.85264908   -1.36173477    0.23693291
 C                 -7.34517122   -1.53708244    1.58933751
 C                 -6.30235369   -2.42995878    1.83159512
 C                 -5.23348013   -2.07350522    2.75083270
 C                 -3.99390880   -2.60458993    2.22433026
 C                 -2.82165908   -1.87668380    2.33490037
 C                 -1.87381585   -1.79433286    1.21502060
 C                 -1.37706123   -0.50964743    1.16008284
 C                 -0.81803441    0.13326958   -0.07450560
 C                 -4.01598988    1.01026228   -3.37376657
 C                 -1.92023313    1.70184737   -1.56807896
 C                 -5.30423101   -2.96009279   -1.67890506
 C                  4.32832774   -2.16343492    2.75833374
 C                  5.74432387   -1.86897064    2.75339825
 C                  6.21708737   -0.60162737    3.11823539
 C                  5.26668557    0.43770087    3.46681668
 C                  3.89533368    0.17136008    3.45121104
 C                  3.40178975   -1.15411938    3.08601805
 C                  4.05102638   -3.02592076    1.62464126
 C                  5.30213150   -3.29072472    0.93176504
 C                  6.35275834   -2.57110142    1.63044225
 C                  7.38776469   -1.97609861    0.90896905
 C                  7.28837506    0.01683296    2.35757955
 C                  5.76358221    1.70292130    2.94390040
 C                  4.87189888    2.65349959    2.44092852
 C                  3.44720620    2.37448434    2.43174839
 C                  2.97240732    1.15255767    2.92458584
 C                  1.91633019    0.44045900    2.22948441
 C                  2.16667670   -1.00061158    2.36410170
 C                  1.92610425   -1.80484667    1.23216849
 C                  2.87945586   -2.86224865    0.88703596
 C                  5.32539450   -3.38319359   -0.46114897
 C                  4.09815101   -3.21417003   -1.22335254
 C                  2.90398995   -2.95610914   -0.55164296
 C                  1.96648552   -1.95460028   -1.06299874
 C                  1.33422830   -1.30794151    0.03670072
 C                  0.80800092    0.10155986   -0.06147343
 C                  1.36643894    0.97387294    1.07647584
 C                  1.89278466    2.19951977    0.54519589
 C                  2.89037886    2.91798002    1.21688531
 C                  7.01559310    1.44372818    2.25972864
 C                  5.24262213    3.18689113   -1.62108861
 C                  6.42401717    3.02638809   -0.89320009
 C                  7.36638118    1.98251323   -1.25839196
 C                  7.09258903    1.14215675   -2.34158226
 C                  5.86282096    1.30644305   -3.09324912
 C                  3.53197942    2.03325256   -2.74842899
 C                  2.93641352    2.72908782   -1.63319618
 C                  3.99245435    3.44776009   -0.92996242
 C                  3.96976647    3.53990857    0.45982659
 C                  5.19646433    3.37445214    1.21944463
 C                  6.39974140    3.12114291    0.55706494
 C                  7.92985840    1.43791681   -0.03551211
 C                  8.18532884    0.06632893    0.05919830
 C                  7.90662265   -0.80832289   -1.06622618
 C                  7.36426545   -0.28490346   -2.24136610
 C                  6.31715968   -1.00012726   -2.94882785
 C                  5.38075337   -0.01752817   -3.46179805
 C                  4.00917676   -0.28272639   -3.45561205
 C                  3.07091668    0.75654792   -3.09163916
 C                  1.91489072    2.10390753   -0.90645401
 C                  1.40149611    0.81716126   -1.28912497
 C                  1.99100422    0.13903761   -2.34344198
 C                  2.24558051   -1.30582649   -2.28029856
 C                  3.50204185   -1.54992354   -2.93655789
 C                  4.41474801   -2.50568106   -2.44949380
 C                  5.83042937   -2.20966192   -2.43684696
 C                  6.39972244   -2.75818887   -1.21292077
 C                  7.41143881   -2.07142716   -0.54187902
 C                  7.32744028    2.13632326    1.08633055
 C                  7.86905108   -0.65448066    1.27985406
 C                  4.95698117    2.31241598   -2.74828377
 C                 -2.05834014   -2.61824188    0.00229417
 C                 -0.77085449   -4.09651091   -0.01296821
 N                 -0.00782788   -4.97866338   -0.00782714

120 121 F

--link1--
%nprocshared=36
%mem=41GB
%chk=tsc120cn2_dissoc_an
#p opt=(modredundant,calcfc,noeigentest,ts,maxstep=8) freq=noraman b3lyp 6-31G(d) scrf=(pcm,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) guess=read geom=checkpoint

TS

-1 1

120 121 A









