#!/bin/bash

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

ATOMS
     1 C       0.441384   -0.910420   -4.432161      1       2       3
     2 C       0.736160    0.205791   -3.595248      4       5       6
     3 C       0.577184    0.074082   -2.171180      7       8       9
     4 C       0.126491   -1.175779   -1.620748     10      11      12
     5 C      -0.153991   -2.263388   -2.502869     13      14      15
     6 C       0.004923   -2.115268   -3.879581     16      17      18
     7 C       0.858223    1.185131   -1.307911     19      20      21
     8 C       0.679477    1.058168    0.120657     22      23      24
     9 C       0.250882   -0.196331    0.624802     25      26      27
    10 C      -0.021341   -1.272490   -0.216758     28      29      30
    11 C       1.178261    1.448542   -4.118107     31      32      33
    12 C       1.453407    2.523599   -3.287615     34      35      36
    13 C       1.302148    2.429793   -1.880897     37      38      39
    14 C       1.555964    3.539509   -1.013534     40      41      42
    15 C       1.357910    3.416585    0.351979     43      44      45
    16 C       0.934683    2.214144    0.949183     46      47      48
    17 C       0.589890    2.220963    2.398768     49      50      51
    18 C       2.258031    0.838599    5.584560     52      53      54
    19 C       1.344847    1.490824    4.690319     55      56      57
    20 N       1.615920    1.598405    3.376390     58      59      60
    21 C       1.971341    0.742439    6.930940     61      62      63
    22 C       0.782072    1.283068    7.449531     64      65      66
    23 C      -0.127834    1.923570    6.589452     67      68      69
    24 C       0.131895    2.029155    5.239494     70      71      72
    25 C       2.876538    1.119092    2.825847     73      74      75
    26 H       0.562159    1.201188    8.513734     76      77      78
    27 H      -1.052219    2.341430    6.988920     79      80      81
    28 H      -0.584720    2.525438    4.592671     82      83      84
    29 H       3.175031    0.403317    5.195040     85      86      87
    30 H       2.673463    0.236814    7.594081     88      89      90
    31 H       2.915388    0.023222    2.873080     91      92      93
    32 H       2.908136    1.426797    1.777203     94      95      96
    33 H       3.722598    1.546100    3.376804     97      98      99
    34 H      -0.338626    1.672041    2.605350    100     101     102
    35 H       0.471847    3.251761    2.758233    103     104     105
    36 H       1.515952    4.296538    0.986216    106     107     108
    37 H       1.874422    4.488991   -1.448209    109     110     111
    38 H       1.787179    3.472557   -3.715964    112     113     114
    39 H       1.295941    1.546128   -5.201163    115     116     117
    40 H       0.559919   -0.806360   -5.513363    118     119     120
    41 H      -0.217505   -2.957748   -4.541076    121     122     123
    42 H      -0.498842   -3.211630   -2.084256    124     125     126
    43 H      -0.362480   -2.222088    0.204693    127     128     129
    44 H       0.108872   -0.334896    1.700223    130     131     132

END

BASIS
type TZP
core None

END

SOLVATION
Surf Delley
Solv name=Hexane 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
