#!/bin/bash

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

   Atoms
    1 C       0.437607000000      -1.025084000000      -4.190193000000     R=1.700
    2 C       0.739727000000       0.144180000000      -3.440360000000     R=1.700
    3 C       0.566686000000       0.124921000000      -2.027902000000     R=1.700
    4 C       0.094418000000      -1.059455000000      -1.391520000000     R=1.700
    5 C      -0.193900000000      -2.200297000000      -2.190089000000     R=1.700
    6 C      -0.019613000000      -2.168145000000      -3.561306000000     R=1.700
    7 C       0.861450000000       1.272777000000      -1.259832000000     R=1.700
    8 C       0.685367000000       1.252403000000       0.156333000000     R=1.700
    9 C       0.223641000000       0.071422000000       0.755694000000     R=1.700
    10 C      -0.063219000000      -1.056973000000      -0.000505000000     R=1.700
    11 C       1.205385000000       1.320466000000      -4.049260000000     R=1.700
    12 C       1.491462000000       2.445280000000      -3.299299000000     R=1.700
    13 C       1.328364000000       2.451385000000      -1.905826000000     R=1.700
    14 C       1.610941000000       3.599132000000      -1.116537000000     R=1.700
    15 C       1.432227000000       3.570923000000       0.250835000000     R=1.700
    16 C       0.982243000000       2.436720000000       0.912550000000     R=1.700
    17 C       0.743586000000       2.479408000000       2.388224000000     R=1.700
    18 C       2.212918000000       0.776512000000       5.384575000000     R=1.700
    19 C       1.305787000000       1.418223000000       4.522365000000     R=1.700
    20 N       1.608498000000       1.598527000000       3.182546000000     R=1.608
    21 C       1.895273000000       0.542967000000       6.709607000000     R=1.700
    22 C       0.679138000000       0.946904000000       7.238631000000     R=1.700
    23 C      -0.213183000000       1.604261000000       6.407822000000     R=1.700
    24 C       0.088031000000       1.846650000000       5.078951000000     R=1.700
    25 C       2.990968000000       1.466649000000       2.769341000000     R=1.700
    26 H       0.438711000000       0.765338000000       8.275827000000     R=1.350
    27 H      -1.161877000000       1.947771000000       6.797058000000     R=1.350
    28 H      -0.631975000000       2.381746000000       4.483018000000     R=1.350
    29 H       3.171892000000       0.448823000000       5.019230000000     R=1.350
    30 H       2.617664000000       0.039281000000       7.337366000000     R=1.350
    31 H       3.351537000000       0.455204000000       2.945975000000     R=1.350
    32 H       3.061946000000       1.661032000000       1.704697000000     R=1.350
    33 H       3.652761000000       2.165051000000       3.292727000000     R=1.350
    34 H      -0.286925000000       2.169827000000       2.571737000000     R=1.350
    35 H       0.831838000000       3.517903000000       2.728003000000     R=1.350
    36 H       1.648249000000       4.458713000000       0.830172000000     R=1.350
    37 H       1.966953000000       4.496538000000      -1.602582000000     R=1.350
    38 H       1.846762000000       3.342034000000      -3.788119000000     R=1.350
    39 H       1.338751000000       1.339289000000      -5.122083000000     R=1.350
    40 H       0.570685000000      -1.005571000000      -5.262826000000     R=1.350
    41 H      -0.244756000000      -3.047380000000      -4.148248000000     R=1.350
    42 H      -0.553125000000      -3.097936000000      -1.706405000000     R=1.350
    43 H      -0.414437000000      -1.954208000000       0.489920000000     R=1.350
    44 H       0.099525000000       0.032788000000       1.826742000000     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
