#!/bin/bash

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

ATOMS
     1 C       0.376300   -1.157552   -4.035713      1       2       3
     2 C       0.715314    0.032358   -3.363920      4       5       6
     3 C       0.540158    0.105276   -1.944296      7       8       9
     4 C       0.022206   -1.025311   -1.236962     10      11      12
     5 C      -0.303877   -2.194549   -1.951463     13      14      15
     6 C      -0.127281   -2.256062   -3.334858     16      17      18
     7 C       0.878218    1.299488   -1.238733     19      20      21
     8 C       0.705921    1.372157    0.182801     22      23      24
     9 C       0.178600    0.219183    0.860834     25      26      27
    10 C      -0.148771   -0.922861    0.182824     28      29      30
    11 C       1.232053    1.178979   -4.057078     31      32      33
    12 C       1.551207    2.325463   -3.385418     34      35      36
    13 C       1.386017    2.426412   -1.962542     37      38      39
    14 C       1.703605    3.598105   -1.254614     40      41      42
    15 C       1.535589    3.658161    0.128346     43      44      45
    16 C       1.048170    2.569929    0.863097     46      47      48
    17 C       0.858803    2.715054    2.359417     49      50      51
    18 C       2.264353    0.831049    5.315689     52      53      54
    19 C       1.324828    1.415819    4.424119     55      56      57
    20 N       1.722244    1.832770    3.156590     58      59      60
    21 C       1.873043    0.345773    6.564252     61      62      63
    22 C       0.543456    0.428531    6.990835     64      65      66
    23 C      -0.389440    1.021920    6.133065     67      68      69
    24 C      -0.016571    1.512586    4.881059     70      71      72
    25 C       3.150606    1.921430    2.872717     73      74      75
    26 H       0.243633    0.051077    7.969956     76      77      78
    27 H      -1.433635    1.115493    6.441255     79      80      81
    28 H      -0.787364    1.975785    4.266930     82      83      84
    29 H       3.312297    0.750422    5.031716     85      86      87
    30 H       2.629946   -0.099815    7.214509     88      89      90
    31 H       3.630869    0.936710    2.956859     91      92      93
    32 H       3.284406    2.267296    1.842580     94      95      96
    33 H       3.669957    2.624091    3.549966     97      98      99
    34 H      -0.186042    2.483407    2.595895    100     101     102
    35 H       1.019304    3.774215    2.636639    103     104     105
    36 H       1.791046    4.578812    0.659140    106     107     108
    37 H       2.088811    4.463960   -1.798053    109     110     111
    38 H       1.941021    3.192356   -3.924474    112     113     114
    39 H       1.363615    1.116813   -5.140085    115     116     117
    40 H       0.511202   -1.212041   -5.118573    118     119     120
    41 H      -0.385047   -3.169977   -3.873905    121     122     123
    42 H      -0.699127   -3.056111   -1.408167    124     125     126
    43 H      -0.549576   -1.784844    0.721803    127     128     129
    44 H       0.047134    0.255966    1.942458    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
