%nprocshared=36
%mem=41GB
%chk=tsc120cn4_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                 -1.37543029    0.76311717    1.82811740
 C                 -0.76799831   -0.10598832    0.75659999
 C                 -0.66476665    0.46038272   -0.65617988
 C                 -1.27734910    1.81090899   -0.82677172
 C                 -1.71365466    2.60532126    0.21839283
 C                 -1.75405194    2.07980060    1.58870413
 C                 -2.13137364   -0.05123961    2.76553146
 C                 -2.15866113   -1.39529245    2.22437106
 C                 -1.39586675   -1.39180881    0.97005900
 C                 -1.83938038   -2.21744046   -0.11027402
 C                 -1.32367298   -0.37994528   -1.69536900
 C                 -1.98431174    1.83451912   -2.07653676
 C                 -3.08260677    2.68601704   -2.26823566
 C                 -3.53200806    3.52341817   -1.17994465
 C                 -2.86422783    3.46967549    0.04769571
 C                 -3.61299979    3.48559557    1.29066685
 C                 -2.92753557    2.62448686    2.24226049
 C                 -3.66873146    1.83976290    3.13173337
 C                 -3.25784416    0.47120691    3.39927494
 C                 -3.30189914   -2.16434908    2.34254234
 C                 -4.47097835   -1.63411709    3.00577736
 C                 -4.45627383   -0.33816619    3.52368796
 C                 -5.60573686    0.52769648    3.33836612
 C                 -5.12053821    1.87360994    3.09274727
 C                 -5.77917151    2.70903468    2.18501616
 C                 -5.00731614    3.52478583    1.26430034
 C                 -5.70671993    3.55951887   -0.01265147
 C                 -4.98309217    3.56098552   -1.20927639
 C                 -2.01176259    0.48562966   -2.61428918
 C                 -6.60025783    0.61709766   -2.73948992
 C                 -5.47324002    0.10005079   -3.37640360
 C                 -5.05857879   -1.27301851   -3.12645908
 C                 -5.77640012   -2.06561008   -2.22257588
 C                 -6.95028340   -1.52604910   -1.55742372
 C                 -7.81323967    0.62031421   -0.73208481
 C                 -7.33367631    1.97029219   -0.96497698
 C                 -6.58162828    1.96931754   -2.20723136
 C                 -5.42962679    2.74950973   -2.32714213
 C                 -4.25154380    2.20606073   -2.98414117
 C                 -4.27543326    0.90957274   -3.50220960
 C                 -3.61522988   -1.30827720   -3.10033332
 C                 -2.96054610   -2.13424131   -2.18057239
 C                 -3.72000544   -2.96420846   -1.26990655
 C                 -5.09837783   -2.95786933   -1.32303518
 C                 -7.03314743   -2.06916404   -0.23387585
 C                 -7.42944847   -1.26512755    0.81604399
 C                 -7.83483856    0.10272449    0.56777767
 C                 -6.89845466    2.74822945    0.11173540
 C                 -6.93940095    2.21433883    1.46654364
 C                 -7.39942908    0.91550992    1.68532039
 C                 -6.71950593    0.04798178    2.63684938
 C                 -6.74355375   -1.30146004    2.11819091
 C                 -5.62842089   -2.12141783    2.27011626
 C                 -5.16069027   -2.98562838    1.20945470
 C                 -3.76550459   -2.98238700    1.20986528
 C                 -2.98847128   -3.02110828    0.01012992
 C                 -3.12684939    0.03373699   -3.32940109
 C                 -1.79316622   -1.65879362   -1.47279094
 C                 -7.36272364   -0.21130147   -1.82074659
 C                 -5.97817217   -3.19836244   -0.06444095
 C                 -6.96360784   -5.16244384   -0.22472615
 N                 -7.31873636   -6.24609674    0.09055034
 C                  4.01634791    1.28349392    3.24418778
 C                  5.46169856    1.24673193    3.18800977
 C                  6.16902421    2.11525368    2.34806049
 C                  5.43809250    3.03834172    1.49964143
 C                  4.04161884    3.06524243    1.53000944
 C                  3.30362699    2.16952832    2.41535994
 C                  3.54306335   -0.08142239    3.38461356
 C                  4.69736903   -0.96408795    3.44141294
 C                  5.88749954   -0.14054527    3.31748825
 C                  6.98447385   -0.60713813    2.59355306
 C                  7.30589758    1.62265117    1.59024784
 C                  6.13609292    3.13332005    0.22516439
 C                  5.41324006    3.26440715   -0.96268068
 C                  3.96213045    3.29774388   -0.92633323
 C                  3.29184951    3.19568834    0.29882461
 C                  2.09811927    2.37932263    0.41665066
 C                  2.09084181    1.76650999    1.75094566
 C                  1.66187841    0.43023187    1.85018388
 C                  2.39285243   -0.49721138    2.71546144
 C                  4.64951134   -2.21933132    2.83183307
 C                  3.44515694   -2.64774584    2.13863145
 C                  2.34385799   -1.79422696    2.08480026
 C                  1.58550117   -1.64106507    0.84283015
 C                  0.85832031   -0.28797959    0.76242200
 C                  0.91958459    0.37843114   -0.61919536
 C                  1.61424186    1.69954265   -0.68803258
 C                  2.33063003    1.76852569   -1.93070726
 C                  3.46701762    2.57431233   -2.07275466
 C                  7.29290969    2.25970924    0.28152846
 C                  5.71752831   -0.04733164   -3.38456649
 C                  6.87709910    0.36135221   -2.72177906
 C                  7.59927462   -0.57512172   -1.87726736
 C                  7.13517222   -1.88526029   -1.73161993
 C                  5.92822941   -2.30719377   -2.41686422
 C                  3.78359979   -1.37116423   -3.19261098
 C                  3.36825768    0.00562365   -3.31878060
 C                  4.56314128    0.83197029   -3.43884469
 C                  4.61164550    2.08479235   -2.83086177
 C                  5.81619575    2.51281804   -2.14190847
 C                  6.92707407    1.66789786   -2.08663048
 C                  8.10034200    0.15317942   -0.72467981
 C                  8.10668294   -0.45780089    0.53274226
 C                  7.63134487   -1.82175140    0.68524393
 C                  7.14832176   -2.52122403   -0.42219242
 C                  5.96103555   -3.34955438   -0.30582094
 C                  5.19999629   -3.20645544   -1.53335667
 C                  3.80423355   -3.16204843   -1.49445206
 C                  3.08481307   -2.22823001   -2.33464591
 C                  2.27907290    0.46101289   -2.56579827
 C                  1.52936748   -0.42770652   -1.72029119
 C                  1.94057041   -1.74351092   -1.58418377
 C                  1.93308333   -2.41387997   -0.27898894
 C                  3.09723247   -3.25981546   -0.22115350
 C                  3.83791252   -3.40774183    0.96609656
 C                  5.28397903   -3.43008395    0.91703851
 C                  5.79028030   -2.70316962    2.07348905
 C                  6.93463353   -1.91450046    1.95851575
 C                  7.67942542    1.53745506   -0.85059379
 C                  7.71146315    0.29242064    1.71179471
 C                  5.23448127   -1.41149389   -3.23320460

60 61 F

--link1--
%nprocshared=36
%mem=41GB
%chk=tsc120cn4_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

60 61 A



