! TPSS D3BJ def2-TZVPP def2/J
! PAL8 defgrid2 XYZFILE CHELPG

%maxcore 8192

* xyz 3 1
 N                  6.80156396   -1.03949216    6.87248912
 C                  5.65858077   -0.29481428    6.33055253
 H                  5.91923133    0.76275413    6.30831855
 C                  5.37838500   -0.74492200    4.88929497
 H                  4.38949710   -0.38828750    4.60105104
 H                  5.34885690   -1.83419813    4.85230037
 C                  6.36477961   -0.23687189    3.85178653
 C                  7.58946787   -0.90056594    3.64803693
 H                  7.83774408   -1.76829189    4.25412652
 C                  8.49267039   -0.43832533    2.67058319
 H                  9.43622534   -0.94260893    2.50703771
 C                  8.17343035    0.69440938    1.89556909
 O                  9.04274753    1.14352363    0.95219587
 H                  8.69618670    1.91283461    0.50035163
 C                  6.94460742    1.36312156    2.09766862
 H                  6.68977573    2.22973179    1.50279424
 C                  6.04498914    0.89667224    3.07697705
 H                  5.10445007    1.40553392    3.23052524
 C                  4.39967711   -0.42969405    7.19676961
 O                  3.39808736    0.26135547    6.98831449
 N                  4.45916446   -1.27404070    8.22884179
 H                  5.30587630   -1.82232719    8.30140891
 C                  3.48201856   -1.30342159    9.31349089
 H                  2.49526498   -1.35119466    8.85180256
 C                  3.64311289   -2.56973558   10.16217664
 H                  2.98865951   -2.49467876   11.03219977
 H                  4.67232949   -2.63818756   10.51853392
 C                  3.27434022   -3.82819972    9.43712787
 C                  4.10739207   -4.86683728    9.18900163
 H                  5.14384081   -4.92179948    9.49190124
 N                  3.43787066   -5.83242833    8.46102977
 H                  3.87138623   -6.68785458    8.13856398
 C                  2.13902878   -5.46197278    8.19334070
 C                  1.09662517   -6.07670475    7.48864479
 H                  1.24624944   -7.03999116    7.02954473
 C                 -0.13601669   -5.41589008    7.37449119
 H                 -0.94983763   -5.86969393    6.81914756
 C                 -0.31283071   -4.15412062    7.96767548
 H                 -1.25792582   -3.63755778    7.84880134
 C                  0.73872768   -3.54892951    8.68586814
 H                  0.58457112   -2.57320607    9.11778772
 C                  1.99684848   -4.18262108    8.81502711
 C                  3.53100647   -0.00695739   10.12271630
 O                  4.11080706    0.06331684   11.20894363
 N                  2.82950496    1.00385679    9.61297291
 H                  2.57477171    0.91703664    8.63093512
 C                  2.37823839    2.20170183   10.32675350
 H                  3.25198267    2.75216695   10.68046679
 C                  1.62808931    3.08444431    9.31306959
 H                  0.65442044    2.64105887    9.10268118
 H                  2.18793135    3.10268575    8.37660756
 C                  1.43728274    4.51399325    9.74250024
 N                  0.21624514    5.09643147   10.09179078
 C                  0.47196702    6.40305680   10.26844460
 H                 -0.27256665    7.14760015   10.52032913
 N                  1.77878569    6.65410080   10.08814518
 H                  2.21153898    7.56563195   10.14868061
 C                  2.40116171    5.47694602    9.74304123
 H                  3.43720136    5.34218861    9.46612919
 C                  1.51577937    1.87781607   11.55560315
 O                  1.25628494    2.74823780   12.37485138
 N                  1.08951452    0.60939900   11.70249566
 H                  1.35794366   -0.01416527   10.95707538
 C                  0.33452204    0.00902713   12.82845035
 H                  0.16679455   -1.04245173   12.59272655
 C                  1.17410403    0.05014096   14.12773236
 H                  0.56770564   -0.30305679   14.96398074
 H                  1.44351963    1.08594832   14.33734236
 C                  2.44104115   -0.81885499   14.04826937
 H                  2.84125625   -0.79093782   13.04487737
 H                  2.18280070   -1.85736213   14.26060821
 C                  3.53906569   -0.35964839   15.02421271
 H                  3.23830536   -0.64194741   16.03564313
 H                  3.64150345    0.72776460   14.99102391
 C                  4.89856755   -1.00241540   14.70447023
 H                  4.74682177   -2.06911674   14.51330942
 H                  5.53651682   -0.91336285   15.58937665
 N                  5.56965374   -0.35669995   13.54485999
 H                  5.79326187    0.60661363   13.74696479
 H                  6.42289476   -0.83786012   13.29613997
 H                  4.96868408   -0.35060921   12.72027987
 C                 -1.06748156    0.58652744   13.05256930
 O                 -1.91003833   -0.05718536   13.68433975
 N                 -1.37671777    1.70874771   12.40959447
 H                 -0.60056651    2.25280716   12.05204931
 C                 -2.71051604    2.27599196   12.23708028
 H                 -3.21350488    2.22493158   13.20217150
 C                 -2.56625107    3.76799049   11.89864563
 H                 -3.54555628    4.20197468   11.70162778
 H                 -1.95329977    3.89664965   11.01036384
 C                 -1.97672308    4.51302428   13.08354368
 O                 -2.42891828    4.36832184   14.20382566
 N                 -0.91680578    5.25798398   12.89499830
 H                 -0.47133554    5.27395118   11.98730986
 H                 -0.53473842    5.71961200   13.69968029
 C                 -3.61999441    1.48043452   11.28572259
 O                 -4.39114700    2.04865305   10.52628175
 N                 -3.50695226    0.14392965   11.33956671
 H                 -2.88485641   -0.21855024   12.04732873
 C                 -4.23932463   -0.84338864   10.52847034
 H                 -3.73630600   -1.80392511   10.62305870
 C                 -5.67752232   -1.01872685   11.07730631
 H                 -6.08222156   -1.95572587   10.69448474
 H                 -6.29733715   -0.21124801   10.68264128
 C                 -5.82468444   -0.99943384   12.61377372
 H                 -6.87044658   -1.19133000   12.86160109
 H                 -5.59309545    0.00521888   12.96705186
 C                 -4.95009983   -2.02696384   13.35712751
 H                 -3.92244061   -1.99829888   12.99278036
 H                 -5.34480704   -3.02576060   13.15767769
 C                 -4.93475386   -1.79274214   14.87639664
 H                 -4.40428524   -2.62927430   15.34113420
 H                 -5.96562701   -1.80725917   15.24455258
 N                 -4.27084661   -0.51381563   15.24412502
 H                 -4.17904603   -0.42454686   16.24735118
 H                 -3.34004098   -0.45257303   14.83246954
 H                 -4.80393962    0.27636603   14.90681094
 C                 -4.21120065   -0.52988771    9.01696507
 O                 -5.14567336   -0.83355885    8.28601871
 N                 -3.13458985    0.13567683    8.59604340
 H                 -2.43379217    0.33522464    9.28133552
 C                 -2.98775187    0.78610402    7.30264746
 H                 -3.79694904    1.51117080    7.19371583
 C                 -1.65718782    1.54893604    7.31206146
 H                 -0.85037064    0.85348586    7.55156947
 H                 -1.68665516    2.30299601    8.10100331
 C                 -1.33146979    2.24148497    6.00579359
 C                 -0.39404968    1.66508768    5.12378866
 H                  0.09163437    0.73222410    5.37506054
 C                 -0.08112951    2.31178653    3.91559722
 H                  0.64652591    1.89014308    3.23533228
 C                 -0.70824182    3.52962919    3.58361619
 O                 -0.37873191    4.16165483    2.42922509
 H                 -0.86882512    4.97664479    2.31959844
 C                 -1.66447088    4.09352062    4.45472034
 H                 -2.14990778    5.02141854    4.18954591
 C                 -1.97045162    3.44919765    5.66729352
 H                 -2.68991540    3.88597083    6.34395448
 C                 -3.05178108   -0.19751241    6.12440981
 O                 -2.35884417   -1.21600360    6.09410902
 N                 -3.87939853    0.14091268    5.13487617
 H                 -4.38146547    1.01109243    5.21945745
 C                 -4.18699201   -0.68222821    3.95684972
 H                 -4.16320947   -1.72776344    4.26655197
 C                 -5.61544630   -0.41270754    3.42699128
 H                 -5.72543221   -0.90296641    2.46071423
 C                 -6.65787003   -1.02748175    4.36941710
 H                 -7.65865637   -0.87244753    3.96695954
 H                 -6.48342147   -2.09854927    4.46211046
 H                 -6.59692211   -0.57136326    5.35838134
 C                 -5.96010002    1.07657818    3.26000968
 H                 -6.93616599    1.17124181    2.78655005
 H                 -5.99264769    1.58032381    4.22447429
 H                 -5.22465742    1.56710762    2.62350513
 C                 -3.13169720   -0.56046400    2.83915418
 O                 -3.33534038    0.09528323    1.81836721
 N                 -1.98494186   -1.21008103    3.02985267
 H                 -1.88780867   -1.66754318    3.92786075
 C                 -0.79033053   -1.19335344    2.15995384
 H                 -0.48402735   -0.15093736    2.06633187
 C                  0.29634026   -1.95607766    2.95901539
 H                  0.00257748   -3.00672450    3.00163744
 H                  0.28328552   -1.57368735    3.98191726
 C                  1.75735003   -1.89336045    2.47231733
 H                  1.86271418   -2.39877601    1.51485062
 C                  2.28048990   -0.46081447    2.34728653
 H                  3.32776612   -0.48397772    2.04524516
 H                  1.71838123    0.06761867    1.57937426
 H                  2.19040521    0.05420946    3.30295964
 C                  2.64420748   -2.62287034    3.48218078
 H                  3.67489827   -2.63065869    3.12846218
 H                  2.59969587   -2.13148457    4.45358067
 H                  2.30864439   -3.65324670    3.59119441
 C                 -0.95625630   -1.71798971    0.70023386
 O                  0.01850353   -1.82475625   -0.03797016
 N                 -2.16953645   -2.05878199    0.26048749
 H                 -2.95648489   -1.83589362    0.85395521
 C                 -2.50128428   -2.60057208   -1.07406146
 H                 -1.77298616   -3.37248798   -1.32487349
 C                 -3.88904528   -3.27150573   -1.03884139
 H                 -4.21306141   -3.49405576   -2.05642187
 C                 -3.86237936   -4.57483827   -0.24405953
 H                 -4.85738807   -5.01608347   -0.24174620
 H                 -3.16513858   -5.27331340   -0.70277273
 H                 -3.55946694   -4.38535452    0.78402119
 O                 -4.82679684   -2.42210646   -0.41662447
 H                 -4.87883553   -1.62761433   -0.96264209
 C                 -2.43254195   -1.55648881   -2.19454422
 O                 -3.45310308   -1.12534528   -2.72589555
 N                 -1.21531251   -1.15540742   -2.57402835
 H                 -0.42871214   -1.46162715   -2.01283735
 C                 -0.94706977   -0.55272245   -3.88957297
 H                 -1.50306007    0.38223567   -3.96194084
 C                  0.55553640   -0.23793552   -3.99572327
 H                  1.11525470   -1.15152366   -3.78771092
 H                  0.81507933    0.48501318   -3.22016629
 C                  0.98099780    0.31384643   -5.34186490
 C                  1.66031039   -0.51610172   -6.25729839
 H                  1.90961680   -1.53587900   -5.98529911
 C                  1.99880444   -0.02962931   -7.53504890
 H                  2.52009053   -0.65915926   -8.24133131
 C                  1.65175325    1.28789621   -7.90384151
 O                  1.95213501    1.74548321   -9.15030168
 H                  1.67279706    2.65587489   -9.25609055
 C                  0.98229722    2.12186676   -6.98269237
 H                  0.71071862    3.12900276   -7.26459863
 C                  0.64947675    1.63369545   -5.70250789
 H                  0.12802929    2.26901757   -5.00002348
 C                 -1.42139230   -1.47261362   -5.02586447
 O                 -1.44484202   -2.69325149   -4.88851702
 N                 -1.74599047   -0.87789308   -6.17460312
 H                 -1.63269766    0.12191348   -6.25233720
 C                 -2.04083723   -1.59879558   -7.40999535
 H                 -1.58599904   -2.58882610   -7.36255300
 C                 -3.54741849   -1.78477130   -7.57484666
 H                 -4.02058475   -0.81868520   -7.75281390
 H                 -3.95764570   -2.22776996   -6.66692771
 O                 -3.78533702   -2.65193280   -8.66498918
 H                 -4.73536864   -2.74207133   -8.78210434
 C                 -1.44420771   -0.84911821   -8.59957429
 O                 -1.38425787    0.38094065   -8.61246698
 N                 -0.93572720   -1.60444310   -9.57088057
 H                 -1.12892274   -2.59101658   -9.54540010
 C                 -0.05564956   -1.08976334  -10.61271890
 H                  0.66215484   -0.40662274  -10.15746760
 C                  0.70576372   -2.27589542  -11.20806882
 H                 -0.00391077   -2.91835666  -11.72906275
 H                  1.19681220   -2.84761099  -10.42099722
 S                  1.95573210   -1.67686820  -12.38027334
 H                  1.90944148   -2.72547385  -13.20971916
 C                 -0.80216391   -0.33242641  -11.73144679
 O                 -1.77365960   -0.82168559  -12.30678024
 N                 -0.27450375    0.83782917  -12.10185957
 H                  0.55807630    1.13617236  -11.61904926
 C                 -0.79563697    1.72134369  -13.15253186
 H                 -1.88547777    1.67837550  -13.12857841
 C                 -0.35977011    3.17072857  -12.84585689
 H                 -0.77730239    3.82448612  -13.61309210
 H                  0.72640734    3.22684336  -12.91700936
 C                 -0.78701083    3.70854142  -11.46511734
 H                 -0.34662709    3.09309574  -10.68044622
 C                 -0.27374215    5.13488788  -11.28428032
 H                 -0.53835492    5.50289902  -10.29473705
 H                  0.80971488    5.15440205  -11.38901840
 H                 -0.71038529    5.78821143  -12.03767405
 C                 -2.30516825    3.72152186  -11.28498251
 H                 -2.55813958    4.17888354  -10.32923212
 H                 -2.77428600    4.28462319  -12.09138899
 H                 -2.68655417    2.70109815  -11.27996028
 C                 -0.39036621    1.27582538  -14.58115709
 O                  0.24410895    2.02524629  -15.32091758
 N                 -0.71162509    0.03409116  -14.95622222
 H                 -1.21970855   -0.53617192  -14.29194425
 C                 -0.41246083   -0.52823982  -16.28149752
 H                  0.67127142   -0.52802852  -16.40199388
 C                 -0.89707376   -1.98389733  -16.35238132
 H                 -0.77245630   -2.33431277  -17.37759959
 H                 -1.96543903   -2.00964480  -16.13351443
 C                 -0.17041144   -2.96373548  -15.44786152
 C                  1.19675585   -3.23420663  -15.65092053
 H                  1.74232630   -2.71400679  -16.42684256
 C                  1.85485202   -4.19725185  -14.86532373
 H                  2.90294224   -4.40941618  -15.03330942
 C                  1.14601000   -4.90061923  -13.87734028
 H                  1.64400817   -5.65149533  -13.28164581
 C                 -0.21914364   -4.63482461  -13.66991374
 H                 -0.77134229   -5.17885293  -12.91530533
 C                 -0.87469949   -3.66222645  -14.44736878
 H                 -1.92520902   -3.46395918  -14.28467635
 C                 -1.00304513    0.29538176  -17.43846367
 O                 -2.21002546    0.28924807  -17.67984689
 N                 -0.12520217    0.94689125  -18.19675723
 H                  0.84370685    0.94013620  -17.91436268
 C                 -0.42810327    1.64688966  -19.43968086
 H                 -1.31454503    1.20476335  -19.89935394
 C                 -0.72314000    3.11852821  -19.11014284
 H                 -0.95975616    3.66507502  -20.02223734
 H                 -1.57514627    3.17398892  -18.43012194
 H                  0.14479824    3.57155390  -18.63095506
 C                  0.74898147    1.50378673  -20.41356539
 O                  1.86017226    1.14999308  -20.01770672
 N                  0.51181324    1.78474348  -21.69381557
 H                 -0.40869919    2.10449502  -21.96011769
 C                  1.49937435    1.65013171  -22.76149611
 H                  2.49797775    1.82757582  -22.36058610
 C                  1.43724351    0.21925824  -23.31384915
 H                  2.17848270    0.09661229  -24.10426387
 H                  1.65315733   -0.49366820  -22.51769960
 H                  0.44499594    0.01781774  -23.72002950
 C                  1.25331976    2.67954021  -23.87413364
 O                  0.29546362    3.49030170  -23.78060305
 H                  6.82305349   -0.93962015    7.86725733
 H                  6.71116832   -2.00703280    6.63649390
 H                  7.64913635   -0.67914121    6.48291471
 O                  2.11266453    2.71681424  -25.01651590
 H                  1.67910041    3.19332243  -25.72824766
*