#!/bin/bash

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

Atoms
   1.C         0.428291   -1.120027   -4.129757
   2.C         0.734049    0.087054   -3.402951
   3.C         0.562650    0.095592   -1.989322
   4.C         0.096521   -1.071118   -1.319031
   5.C        -0.193233   -2.248372   -2.099344
   6.C        -0.023244   -2.245666   -3.469668
   7.C         0.852978    1.261350   -1.252762
   8.C         0.681327    1.269972    0.160837
   9.C         0.228880    0.123971    0.787271
  10.C        -0.062113   -1.036124    0.053613
  11.C         1.187460    1.232743   -4.029268
  12.C         1.476763    2.393390   -3.295818
  13.C         1.318497    2.428258   -1.923127
  14.C         1.607764    3.605671   -1.142876
  15.C         1.437786    3.602963    0.227448
  16.C         0.986770    2.477154    0.887605
  17.H        -0.247175   -3.139714   -4.035071
  18.H         0.558992   -1.125617   -5.202414
  19.H        -0.546718   -3.133229   -1.589703
  20.H        -0.415033   -1.918578    0.569472
  21.H         1.829231    3.275995   -3.811727
  22.H         1.319667    1.233709   -5.102547
  23.H         0.096142    0.123179    1.860483
  24.H         1.661076    4.497216    0.792778
  25.H         1.960533    4.490763   -1.652607
  26.H         0.856252    2.482684    1.960286
End

Unrestricted Yes
Charge 0.0 2.0

BASIS
type TZ2P
core None
END

XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.34 ALPHA=0.19 BETA=0.46
END

SOLVATION
Surf Delley
Solv name=Hexane cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

RELATIVISTIC Scalar ZORA

NumericalQuality Good

eor
