%nprocshared=28
%mem=41GB
%chk=tsc120cn2_dissoc
#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

0 1
 C                 -4.02755444    3.13973784    1.75300246
 C                 -3.11621237    3.24887641    0.62403008
 C                 -3.61931355    3.46218082   -0.66369359
 C                 -5.05373153    3.55075285   -0.87499238
 C                 -5.92708895    3.43730788    0.20691688
 C                 -5.40331982    3.23188937    1.54824225
 C                 -3.49335471    2.15237425    2.67639769
 C                 -2.26036842    1.64360293    2.11423728
 C                 -2.01691342    2.33390966    0.83544834
 C                 -1.45968755    1.65196956   -0.23113801
 C                 -3.04576286    2.74129120   -1.77584558
 C                 -5.36428160    2.88579229   -2.13182335
 C                 -6.53694816    2.13740303   -2.25508055
 C                 -7.44650165    2.02150847   -1.12837303
 C                 -7.14517563    2.65744459    0.07907019
 C                 -7.37929475    1.97543387    1.33978453
 C                 -6.30368938    2.33057342    2.25047492
 C                 -5.79454470    1.38157633    3.13683641
 C                 -4.36170319    1.28963854    3.35683717
 C                 -1.94289132    0.30038501    2.24522153
 C                 -2.82553709   -0.59390625    2.96157263
 C                 -4.01957794   -0.11278452    3.50607514
 C                 -5.23404436   -0.89081199    3.37307166
 C                 -6.33525122    0.02992588    3.14406276
 C                 -7.36199173   -0.31238105    2.26483779
 C                 -7.89746646    0.67963978    1.34594994
 C                 -8.20372858    0.01466513    0.09163352
 C                 -7.98459574    0.67349184   -1.12177688
 C                 -4.12146449    2.38302778   -2.68648935
 C                 -5.83326719   -1.89281558   -2.67347950
 C                 -4.97157675   -1.02508607   -3.34407816
 C                 -3.53537860   -1.11093132   -3.12826583
 C                 -3.01548058   -2.05054019   -2.23400844
 C                 -3.91438540   -2.95467794   -1.53325669
 C                 -6.19990038   -2.99691664   -0.63436937
 C                 -7.30440649   -2.08001878   -0.85048615
 C                 -7.07582812   -1.39474337   -2.11424871
 C                 -7.41022992   -0.04500850   -2.24622409
 C                 -6.51472419    0.85939238   -2.94578614
 C                 -5.31913331    0.37852038   -3.48462267
 C                 -3.00150701    0.22947747   -3.13038148
 C                 -1.97563011    0.56065302   -2.23797402
 C                 -1.42150430   -0.42696943   -1.35519269
 C                 -1.91741839   -1.71148143   -1.36287588
 C                 -3.39534906   -3.18461464   -0.21341617
 C                 -4.26130205   -3.26924956    0.86228934
 C                 -5.68832375   -3.18338679    0.65469429
 C                 -7.85448775   -1.38747202    0.22882884
 C                 -7.33058082   -1.58980544    1.57137008
 C                 -6.26896916   -2.46933217    1.77955599
 C                 -5.19802685   -2.11709626    2.69797679
 C                 -3.95377152   -2.61075884    2.14589915
 C                 -2.79499434   -1.86325343    2.26509454
 C                 -1.86190186   -1.73145376    1.13767916
 C                 -1.39303978   -0.43447425    1.11280532
 C                 -0.85494107    0.25098471   -0.10677943
 C                 -4.09891672    1.15543946   -3.35106990
 C                 -1.99705931    1.83972186   -1.54739339
 C                 -5.29433856   -2.88344802   -1.75434290
 C                  4.27335125   -2.21846105    2.59322943
 C                  5.68909508   -1.92169722    2.61949901
 C                  6.15507440   -0.68203406    3.07488317
 C                  5.19923758    0.32929714    3.48869020
 C                  3.82896435    0.06301336    3.44299504
 C                  3.34155097   -1.23464439    2.98140855
 C                  4.00824063   -2.99947574    1.40020346
 C                  5.26588735   -3.21474203    0.69944407
 C                  6.30876550   -2.54336114    1.45612470
 C                  7.34800868   -1.89758410    0.78627718
 C                  7.23148998   -0.01030015    2.36924699
 C                  5.69826283    1.62888855    3.05997556
 C                  4.80900249    2.61084422    2.61642001
 C                  3.38507353    2.33137757    2.57558014
 C                  2.90786735    1.07803455    2.97883692
 C                  1.85967339    0.41551464    2.22598419
 C                  2.11303192   -1.03158498    2.26144071
 C                  1.88304354   -1.75415002    1.07429540
 C                  2.84120129   -2.78235190    0.66407134
 C                  5.30031829   -3.20830320   -0.69701706
 C                  4.07916183   -2.98768667   -1.45768497
 C                  2.87689650   -2.77727851   -0.77960346
 C                  1.94087084   -1.74484190   -1.22752732
 C                  1.30202427   -1.17558974   -0.08884516
 C                  0.77091660    0.23489773   -0.09273198
 C                  1.31911086    1.02654326    1.10745612
 C                  1.84557946    2.28786985    0.66805409
 C                  2.83672774    2.95770607    1.39702180
 C                  6.95725725    1.41984681    2.37047858
 C                  5.21202490    3.42778374   -1.39514407
 C                  6.38753441    3.21740494   -0.66998160
 C                  7.33450358    2.20252538   -1.09936295
 C                  7.07084489    1.43936932   -2.24015836
 C                  5.84795978    1.65479479   -2.98951762
 C                  3.51315273    2.35264906   -2.61453018
 C                  2.90701307    2.96803534   -1.45848308
 C                  3.95539388    3.63788473   -0.69793269
 C                  3.92158819    3.63212213    0.69452513
 C                  5.14233772    3.41553234    1.45108607
 C                  6.35191140    3.21124699    0.78332663
 C                  7.89002871    1.57489407    0.08731398
 C                  8.14775391    0.20065071    0.08764849
 C                  7.88157703   -0.59405662   -1.09875290
 C                  7.34583799    0.00936890   -2.23831582
 C                  6.30635440   -0.65603987   -3.00305247
 C                  5.37136375    0.35939243   -3.45388745
 C                  4.00068037    0.09281303   -3.47915114
 C                  3.05685187    1.10293661   -3.05066208
 C                  1.87904646    2.29387779   -0.78680520
 C                  1.37049630    1.03561673   -1.26328753
 C                  1.97119733    0.43368604   -2.35763879
 C                  2.22943334   -1.01226340   -2.39412652
 C                  3.49220813   -1.20886446   -3.05398130
 C                  4.40337790   -2.19619976   -2.62846257
 C                  5.81882655   -1.89923276   -2.58186896
 C                  6.38043387   -2.53160078   -1.39504702
 C                  7.38422596   -1.89129890   -0.66829438
 C                  7.27715647    2.19283095    1.25044870
 C                  7.82342390   -0.60447360    1.25241009
 C                  4.93728862    2.63300571   -2.58263997
 C                 -2.04455472   -2.51974512   -0.09449694
 C                 -0.71581206   -3.96025891   -0.14446171
 N                  0.10346685   -4.78879246   -0.12927109
 Na                 2.17664253   -5.96311623    0.12188807

120 121 F

--link1--
%nprocshared=28
%mem=41GB
%chk=tsc120cn2_dissoc
#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

0 1

120 121 A





