%nprocshared=24
%mem=41GB
%chk=tskcn6
#p opt=(loose,modredundant) b3lyp 6-31g(d) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024,conver=6) scrf=(solvent=generic,read,pcm)

Loose preopt

0 1
 C                 -2.99521343    1.45389275   -4.48504287
 C                 -2.50738833    2.44816771   -3.54085383
 C                 -1.36065194    3.18770469   -3.84003288
 C                 -0.64986559    2.95228061   -5.08515545
 C                 -1.11689106    1.99802126   -5.98981835
 C                 -2.31350315    1.23286805   -5.68164544
 C                 -3.50930101    0.32760961   -3.72474407
 C                 -3.33456487    0.62862334   -2.31291781
 C                 -2.72915477    1.94349345   -2.19838748
 C                 -1.77738412    2.17686690   -1.19721125
 C                 -0.37392161    3.43320387   -2.80297969
 C                  0.77627634    3.06482331   -4.82125930
 C                  1.67548100    2.21645712   -5.47003767
 C                  1.18957462    1.22281284   -6.41309871
 C                 -0.17966803    1.11353503   -6.66201442
 C                 -0.79854057   -0.19639306   -6.77423833
 C                 -2.11709566   -0.12369976   -6.16729317
 C                 -2.61055172   -1.20503054   -5.43728421
 C                 -3.32026439   -0.97447049   -4.19046899
 C                 -2.97678957   -0.39105095   -1.42908614
 C                 -2.78081472   -1.74065085   -1.91088242
 C                 -2.95085059   -2.03405634   -3.26600185
 C                 -2.02453883   -2.92265791   -3.93888040
 C                 -1.80423125   -2.40595697   -5.27726877
 C                 -0.53927877   -2.47731294   -5.86475676
 C                 -0.02591348   -1.34834359   -6.62208901
 C                  1.39998003   -1.23654470   -6.35894424
 C                  1.99407182    0.02295891   -6.25508441
 C                  0.94671121    3.35961502   -3.40987550
 C                  3.50592840   -0.43814747   -2.91760680
 C                  3.31928249    0.86285090   -2.45312055
 C                  2.60601463    1.09444565   -1.20461324
 C                  2.09296722    0.00967374   -0.48613958
 C                  2.29031213   -1.34887994   -0.96602610
 C                  2.50480358   -2.55778430   -3.09314876
 C                  2.71718285   -2.04933867   -4.43748036
 C                  3.33528729   -0.73751760   -4.32868572
 C                  2.98152936    0.27759270   -5.21979103
 C                  2.78477148    1.63354886   -4.73493587
 C                  2.95137989    1.92053487   -3.37866565
 C                  1.80194465    2.28989988   -1.36043516
 C                  0.53103304    2.35227245   -0.78333042
 C                  0.01754612    1.22729370   -0.02353108
 C                  0.79145780    0.08552076    0.13529985
 C                  1.11675200   -2.12400685   -0.63838447
 C                  0.64124794   -3.05734995   -1.54811411
 C                  1.34873251   -3.28361500   -2.79552833
 C                  1.76603831   -2.29057278   -5.42974066
 C                  0.56697626   -3.05511564   -5.12151343
 C                  0.36407085   -3.54038954   -3.82872881
 C                 -0.95657703   -3.47383397   -3.21727538
 C                 -0.79212288   -3.20120680   -1.80727207
 C                 -1.66513247   -2.31425051   -1.16944401
 C                 -1.20191150   -1.34473310   -0.20625064
 C                 -1.97535508   -0.14545522   -0.39655515
 C                 -1.42143516    1.13686022   -0.25495379
 C                  2.01448661    2.80394134   -2.70278790
 C                 -0.57603632    2.93956600   -1.51288878
 C                  2.99056878   -1.56815527   -2.15595376
 C                  0.18693179   -1.28490162    0.18399135
 C                  0.37493742   -1.74544354    2.07203763
 N                  0.14096612   -1.43289498    3.18181826
 K                  0.46432779   -2.03282958    5.94459806
 K                  2.40946916    0.97046130    3.15235734
 N                  2.32025651    0.17980750    5.87751827
 C                 -2.14281496   -0.61517141    6.73402487
 C                  0.19634545    2.77775450    3.26688456
 C                  1.71046363    0.97436516    6.50161352
 N                 -2.42318102    0.10179828    5.84502243
 N                 -0.90316055    2.89002006    3.67876850
 K                 -0.76686089    2.52066364    6.52462016
 K                 -2.29310882    0.45888466    3.14108301
 K                 -2.42989238   -1.33101291    9.50156646
 C                  0.73471238   -2.88183006    8.65678784
 N                  0.52445978   -2.38097215    9.70032865
 C                  0.19605179    1.37606028    9.60940699
 N                 -0.65089797    2.16553400    9.38452316
 K                  2.69903182   -0.02040594    9.06026947

60 61 F

solventname=c60
eps=4.08
epsinf=3.83

--link1--
%nprocshared=24
%mem=41GB
%chk=tskcn6
#p opt=(modredundant,calcfc,noeigentest,ts,maxstep=8) freq=noraman b3lyp 6-31g(d) scrf=(pcm,solvent=generic,read) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) guess=read geom=checkpoint

TS

0 1

60 61 A

solventname=c60
eps=4.08
epsinf=3.83


