#!/bin/bash

#SBATCH -t 120:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

   Atoms
    1 C       0.416693000000      -1.093320000000      -4.132720000000     R=1.700
    2 C       0.721058000000       0.092323000000      -3.407696000000     R=1.700
    3 C       0.568781000000       0.097075000000      -1.992033000000     R=1.700
    4 C       0.113803000000      -1.078231000000      -1.329058000000     R=1.700
    5 C      -0.178284000000      -2.235237000000      -2.102786000000     R=1.700
    6 C      -0.023996000000      -2.226969000000      -3.477034000000     R=1.700
    7 C       0.864882000000       1.260773000000      -1.248128000000     R=1.700
    8 C       0.712080000000       1.264505000000       0.171632000000     R=1.700
    9 C       0.268555000000       0.089929000000       0.796676000000     R=1.700
    10 C      -0.025456000000      -1.050952000000       0.063342000000     R=1.700
    11 C       1.167873000000       1.259901000000      -4.043919000000     R=1.700
    12 C       1.454262000000       2.401821000000      -3.317934000000     R=1.700
    13 C       1.309769000000       2.431390000000      -1.923644000000     R=1.700
    14 C       1.587711000000       3.597630000000      -1.160401000000     R=1.700
    15 C       1.426307000000       3.594524000000       0.209563000000     R=1.700
    16 C       1.001735000000       2.469580000000       0.901180000000     R=1.700
    17 C       0.792359000000       2.542506000000       2.382673000000     R=1.700
    18 C       2.037131000000       0.442526000000       5.214985000000     R=1.700
    19 C       1.317173000000       1.393617000000       4.476438000000     R=1.700
    20 N       1.674614000000       1.666966000000       3.149038000000     R=1.608
    21 C       1.678503000000       0.123340000000       6.509201000000     R=1.700
    22 C       0.586967000000       0.730523000000       7.117073000000     R=1.700
    23 C      -0.132332000000       1.668517000000       6.400347000000     R=1.700
    24 C       0.226414000000       2.005792000000       5.102439000000     R=1.700
    25 C       3.085864000000       1.875392000000       2.864830000000     R=1.700
    26 H       0.306594000000       0.474101000000       8.128401000000     R=1.350
    27 H      -0.982197000000       2.160956000000       6.852934000000     R=1.350
    28 H      -0.347498000000       2.761009000000       4.590203000000     R=1.350
    29 H       2.870093000000      -0.071620000000       4.760351000000     R=1.350
    30 H       2.252309000000      -0.619674000000       7.046164000000     R=1.350
    31 H       3.696197000000       1.138375000000       3.372058000000     R=1.350
    32 H       3.260188000000       1.777924000000       1.796391000000     R=1.350
    33 H       3.419646000000       2.873165000000       3.178699000000     R=1.350
    34 H      -0.234027000000       2.240615000000       2.602080000000     R=1.350
    35 H       0.896793000000       3.589027000000       2.698707000000     R=1.350
    36 H       1.637075000000       4.497546000000       0.767200000000     R=1.350
    37 H       1.924470000000       4.490057000000      -1.669369000000     R=1.350
    38 H       1.794142000000       3.292727000000      -3.828145000000     R=1.350
    39 H       1.285990000000       1.260866000000      -5.118795000000     R=1.350
    40 H       0.535729000000      -1.092862000000      -5.207270000000     R=1.350
    41 H      -0.251303000000      -3.118251000000      -4.045019000000     R=1.350
    42 H      -0.524539000000      -3.125952000000      -1.596928000000     R=1.350
    43 H      -0.364772000000      -1.941113000000       0.575054000000     R=1.350
    44 H       0.170616000000       0.065180000000       1.870276000000     R=1.350
    End


BASIS
type TZ2P
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 Yes

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
