#!/bin/bash

#SBATCH -t 20:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
     1 C       0.398847   -1.375766   -3.704457      1       2       3
     2 C       0.769924   -0.113045   -3.118696      4       5       6
     3 C       0.543024    0.097252   -1.716093      7       8       9
     4 C      -0.050309   -0.944131   -0.928558     10      11      12
     5 C      -0.402352   -2.187201   -1.563702     13      14      15
     6 C      -0.173725   -2.379350   -2.925890     16      17      18
     7 C       0.901841    1.339450   -1.108423     19      20      21
     8 C       0.671342    1.551735    0.296521     22      23      24
     9 C       0.083016    0.511757    1.036870     25      26      27
    10 C      -0.269100   -0.709951    0.439225     28      29      30
    11 C       1.346630    0.920241   -3.877440     31      32      33
    12 C       1.695506    2.143553   -3.283124     34      35      36
    13 C       1.483564    2.373800   -1.914640     37      38      39
    14 C       1.823069    3.629189   -1.290768     40      41      42
    15 C       1.599492    3.825534    0.064063     43      44      45
    16 C       1.032851    2.838863    0.882470     46      47      48
    17 C       0.820559    3.128517    2.345467     49      50      51
    18 C       2.231570    0.589839    4.796607     52      53      54
    19 C       1.315972    1.499019    4.199416     55      56      57
    20 N       1.740791    2.369571    3.212567     58      59      60
    21 C       1.827888   -0.267482    5.818775     61      62      63
    22 C       0.507278   -0.268980    6.281785     64      65      66
    23 C      -0.407249    0.617591    5.698161     67      68      69
    24 C      -0.021979    1.486344    4.680520     70      71      72
    25 C       3.161647    2.480225    2.905971     73      74      75
    26 H       0.195567   -0.946469    7.078332     76      77      78
    27 H      -1.442582    0.641709    6.045391     79      80      81
    28 H      -0.765780    2.173200    4.278566     82      83      84
    29 H       3.264049    0.549012    4.452815     85      86      87
    30 H       2.560499   -0.952121    6.252225     88      89      90
    31 H       3.554257    1.596974    2.374863     91      92      93
    32 H       3.314803    3.355290    2.265436     94      95      96
    33 H       3.739937    2.618295    3.830454     97      98      99
    34 H      -0.209564    2.895423    2.636726    100     101     102
    35 H       0.968855    4.205957    2.525378    103     104     105
    36 H       1.860878    4.788229    0.512524    106     107     108
    37 H       2.249241    4.425268   -1.904572    109     110     111
    38 H       2.137516    2.935891   -3.891837    112     113     114
    39 H       1.520683    0.764733   -4.944714    115     116     117
    40 H       0.576744   -1.531769   -4.770468    118     119     120
    41 H      -0.447479   -3.330332   -3.388917    121     122     123
    42 H      -0.852658   -2.976944   -0.958715    124     125     126
    43 H      -0.722425   -1.495828    1.048011    127     128     129
    44 H      -0.110623    0.641459    2.101847    130     131     132
END

BASIS
type TZP
core None

END

SOLVATION
Surf Delley
Solv name=Acetonitrile cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END


XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.34 ALPHA=0.19 BETA=0.46
END

RELATIVISTIC Scalar ZORA

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
