#!/bin/bash

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

    Atoms
    1 C       0.431060000000      -1.095248000000      -4.056526000000     R=1.700
    2 C       0.736640000000       0.082451000000      -3.371105000000     R=1.700
    3 C       0.574790000000       0.138926000000      -1.943009000000     R=1.700
    4 C       0.092944000000      -1.035193000000      -1.271482000000     R=1.700
    5 C      -0.198091000000      -2.186189000000      -2.007298000000     R=1.700
    6 C      -0.035389000000      -2.237591000000      -3.396359000000     R=1.700
    7 C       0.869185000000       1.291547000000      -1.237147000000     R=1.700
    8 C       0.704298000000       1.349541000000       0.193122000000     R=1.700
    9 C       0.221147000000       0.174305000000       0.836793000000     R=1.700
    10 C      -0.070578000000      -0.961287000000       0.135640000000     R=1.700
    11 C       1.207205000000       1.250847000000      -4.029314000000     R=1.700
    12 C       1.495006000000       2.390456000000      -3.336696000000     R=1.700
    13 C       1.339317000000       2.463192000000      -1.924747000000     R=1.700
    14 C       1.618548000000       3.618236000000      -1.197534000000     R=1.700
    15 C       1.458811000000       3.673154000000       0.191761000000     R=1.700
    16 C       1.005638000000       2.538325000000       0.885476000000     R=1.700
    17 C       0.808785000000       2.641250000000       2.376772000000     R=1.700
    18 C       2.172927000000       0.671521000000       5.257010000000     R=1.700
    19 C       1.300161000000       1.420984000000       4.449362000000     R=1.700
    20 N       1.654884000000       1.745676000000       3.150381000000     R=1.608
    21 C       1.817225000000       0.300126000000       6.540560000000     R=1.700
    22 C       0.592029000000       0.661415000000       7.078793000000     R=1.700
    23 C      -0.269982000000       1.415996000000       6.300656000000     R=1.700
    24 C       0.071368000000       1.799467000000       5.014808000000     R=1.700
    25 C       3.054701000000       1.665647000000       2.779641000000     R=1.700
    26 H       0.320302000000       0.369693000000       8.082498000000     R=1.350
    27 H      -1.226325000000       1.726625000000       6.698718000000     R=1.350
    28 H      -0.627293000000       2.407111000000       4.464209000000     R=1.350
    29 H       3.134689000000       0.366729000000       4.878572000000     R=1.350
    30 H       2.515168000000      -0.281712000000       7.126960000000     R=1.350
    31 H       3.400660000000       0.632635000000       2.759583000000     R=1.350
    32 H       3.183912000000       2.071893000000       1.782676000000     R=1.350
    33 H       3.692146000000       2.228824000000       3.467808000000     R=1.350
    34 H      -0.229261000000       2.390531000000       2.584846000000     R=1.350
    35 H       0.947974000000       3.685252000000       2.679446000000     R=1.350
    36 H       1.683720000000       4.579135000000       0.731720000000     R=1.350
    37 H       1.970944000000       4.491487000000      -1.730854000000     R=1.350
    38 H       1.848781000000       3.265736000000      -3.864503000000     R=1.350
    39 H       1.335063000000       1.227297000000      -5.103128000000     R=1.350
    40 H       0.562695000000      -1.111936000000      -5.130614000000     R=1.350
    41 H      -0.265442000000      -3.136103000000      -3.945308000000     R=1.350
    42 H      -0.560100000000      -3.056858000000      -1.476071000000     R=1.350
    43 H      -0.435620000000      -1.832479000000       0.662836000000     R=1.350
    44 H       0.093334000000       0.174581000000       1.908105000000     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
