#!/bin/bash

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

   Atoms
    1 C       0.426262000000      -1.066725000000      -4.085980000000     R=1.700
    2 C       0.734671000000       0.096025000000      -3.383266000000     R=1.700
    3 C       0.560527000000       0.119693000000      -1.977144000000     R=1.700
    4 C       0.076300000000      -1.031786000000      -1.311633000000     R=1.700
    5 C      -0.219859000000      -2.174445000000      -2.053634000000     R=1.700
    6 C      -0.045519000000      -2.189131000000      -3.426026000000     R=1.700
    7 C       0.868323000000       1.295458000000      -1.237344000000     R=1.700
    8 C       0.694496000000       1.319669000000       0.170136000000     R=1.700
    9 C       0.202775000000       0.134118000000       0.812228000000     R=1.700
    10 C      -0.091287000000      -0.978149000000       0.108226000000     R=1.700
    11 C       1.223096000000       1.274120000000      -4.037691000000     R=1.700
    12 C       1.511190000000       2.390278000000      -3.340668000000     R=1.700
    13 C       1.343608000000       2.444192000000      -1.917879000000     R=1.700
    14 C       1.628393000000       3.589378000000      -1.182430000000     R=1.700
    15 C       1.454864000000       3.604672000000       0.189786000000     R=1.700
    16 C       0.996652000000       2.492604000000       0.881293000000     R=1.700
    17 C       0.786986000000       2.585999000000       2.371937000000     R=1.700
    18 C       2.194688000000       0.714238000000       5.296279000000     R=1.700
    19 C       1.307517000000       1.423139000000       4.467577000000     R=1.700
    20 N       1.653584000000       1.716679000000       3.157910000000     R=1.608
    21 C       1.846352000000       0.371593000000       6.589989000000     R=1.700
    22 C       0.614918000000       0.724629000000       7.119521000000     R=1.700
    23 C      -0.260036000000       1.442765000000       6.322075000000     R=1.700
    24 C       0.073560000000       1.796759000000       5.025260000000     R=1.700
    25 C       3.055591000000       1.656703000000       2.795028000000     R=1.700
    26 H       0.349316000000       0.454588000000       8.130884000000     R=1.350
    27 H      -1.222120000000       1.747089000000       6.710977000000     R=1.350
    28 H      -0.637267000000       2.375629000000       4.460079000000     R=1.350
    29 H       3.163388000000       0.418425000000       4.928907000000     R=1.350
    30 H       2.555999000000      -0.180122000000       7.191318000000     R=1.350
    31 H       3.429695000000       0.634223000000       2.832682000000     R=1.350
    32 H       3.178214000000       2.007127000000       1.776771000000     R=1.350
    33 H       3.676178000000       2.274029000000       3.451924000000     R=1.350
    34 H      -0.242909000000       2.305009000000       2.579865000000     R=1.350
    35 H       0.894146000000       3.633878000000       2.677314000000     R=1.350
    36 H       1.682193000000       4.506458000000       0.742269000000     R=1.350
    37 H       1.989027000000       4.472176000000      -1.692348000000     R=1.350
    38 H       1.877402000000       3.274105000000      -3.845275000000     R=1.350
    39 H       1.354660000000       1.247015000000      -5.110925000000     R=1.350
    40 H       0.559717000000      -1.084617000000      -5.159079000000     R=1.350
    41 H      -0.280101000000      -3.082355000000      -3.987377000000     R=1.350
    42 H      -0.588988000000      -3.053498000000      -1.543204000000     R=1.350
    43 H      -0.460233000000      -1.860029000000       0.614357000000     R=1.350
    44 H       0.082010000000       0.134390000000       1.884366000000     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
