#!/bin/bash

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

    Atoms
    1 C       0.412352000000      -1.089075000000      -4.123595000000     R=1.700
    2 C       0.727874000000       0.108073000000      -3.399953000000     R=1.700
    3 C       0.565681000000       0.119855000000      -1.987412000000     R=1.700
    4 C       0.095074000000      -1.042908000000      -1.320430000000     R=1.700
    5 C      -0.206300000000      -2.211933000000      -2.092385000000     R=1.700
    6 C      -0.042842000000      -2.211792000000      -3.463653000000     R=1.700
    7 C       0.870503000000       1.288588000000      -1.246226000000     R=1.700
    8 C       0.708494000000       1.299627000000       0.168547000000     R=1.700
    9 C       0.248676000000       0.144507000000       0.794392000000     R=1.700
    10 C      -0.054990000000      -1.006640000000       0.061956000000     R=1.700
    11 C       1.187489000000       1.257312000000      -4.037108000000     R=1.700
    12 C       1.484528000000       2.410687000000      -3.308701000000     R=1.700
    13 C       1.332694000000       2.446967000000      -1.926504000000     R=1.700
    14 C       1.623743000000       3.623264000000      -1.159282000000     R=1.700
    15 C       1.457878000000       3.626700000000       0.207912000000     R=1.700
    16 C       1.014232000000       2.513302000000       0.901596000000     R=1.700
    17 C       0.794780000000       2.591714000000       2.382663000000     R=1.700
    18 C       2.182414000000       0.709840000000       5.312491000000     R=1.700
    19 C       1.304536000000       1.428251000000       4.482111000000     R=1.700
    20 N       1.652663000000       1.712772000000       3.171982000000     R=1.608
    21 C       1.831669000000       0.380200000000       6.608816000000     R=1.700
    22 C       0.607319000000       0.756165000000       7.138764000000     R=1.700
    23 C      -0.258898000000       1.482584000000       6.338804000000     R=1.700
    24 C       0.076638000000       1.822716000000       5.039307000000     R=1.700
    25 C       3.050272000000       1.623339000000       2.799870000000     R=1.700
    26 H       0.339600000000       0.497575000000       8.152615000000     R=1.350
    27 H      -1.214572000000       1.804187000000       6.729808000000     R=1.350
    28 H      -0.625741000000       2.408452000000       4.470318000000     R=1.350
    29 H       3.144571000000       0.396842000000       4.941922000000     R=1.350
    30 H       2.533272000000      -0.179264000000       7.212471000000     R=1.350
    31 H       3.403062000000       0.593255000000       2.833920000000     R=1.350
    32 H       3.169591000000       1.975135000000       1.781291000000     R=1.350
    33 H       3.689411000000       2.226886000000       3.452060000000     R=1.350
    34 H      -0.237357000000       2.304145000000       2.580180000000     R=1.350
    35 H       0.898158000000       3.636129000000       2.700211000000     R=1.350
    36 H       1.679837000000       4.528587000000       0.762879000000     R=1.350
    37 H       1.973841000000       4.506959000000      -1.670978000000     R=1.350
    38 H       1.837410000000       3.293956000000      -3.822531000000     R=1.350
    39 H       1.312708000000       1.252110000000      -5.110724000000     R=1.350
    40 H       0.538166000000      -1.095203000000      -5.195842000000     R=1.350
    41 H      -0.275394000000      -3.104044000000      -4.027894000000     R=1.350
    42 H      -0.563489000000      -3.093401000000      -1.581642000000     R=1.350
    43 H      -0.409800000000      -1.887780000000       0.577724000000     R=1.350
    44 H       0.138222000000       0.127353000000       1.867307000000     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
