#!/bin/bash

#SBATCH -t 20:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
   1.C         0.295914   -1.082758   -4.206362
   2.C         0.670404    0.097494   -3.463085
   3.C         0.541797    0.091478   -2.034687
   4.C         0.044529   -1.077436   -1.370699
   5.C        -0.313808   -2.230748   -2.164736
   6.C        -0.184535   -2.212961   -3.551254
   7.C         0.898968    1.245648   -1.278069
   8.C         0.759203    1.241634    0.151138
   9.C         0.278400    0.081769    0.774339
  10.C        -0.077850   -1.060154    0.024652
  11.C         1.150304    1.250856   -4.099734
  12.C         1.497631    2.391661   -3.354739
  13.C         1.377092    2.411569   -1.957916
  14.C         1.706634    3.579195   -1.178031
  15.C         1.544600    3.577069    0.202212
  16.C         1.093534    2.449294    0.896136
  17.C         0.827448    2.530757    2.373516
  18.C         2.274747    0.933218    5.487020
  19.C         1.350370    1.451053    4.538171
  20.N         1.738026    1.751710    3.242210
  21.C         1.865453    0.551967    6.764803
  22.C         0.533339    0.679077    7.170508
  23.C        -0.385648    1.203473    6.255382
  24.C         0.004029    1.595738    4.976150
  25.C         3.159324    1.817966    2.926018
  26.H         0.219424    0.384425    8.173209
  27.H        -1.432669    1.329267    6.542833
  28.H        -0.754104    2.008515    4.312816
  29.H         3.323338    0.814790    5.218640
  30.H         2.612213    0.156143    7.457683
  31.H         3.650075    0.867476    3.175702
  32.H         3.271912    1.972619    1.849396
  33.H         3.687375    2.637431    3.452290
  34.H        -0.193778    2.166553    2.557534
  35.H         0.853612    3.599250    2.664763
  36.H         1.774164    4.489252    0.760419
  37.H         2.072251    4.467208   -1.696790
  38.H         1.860681    3.282059   -3.872556
  39.H         1.247648    1.259448   -5.187413
  40.H         0.393086   -1.067360   -5.293492
  41.H        -0.463949   -3.093973   -4.132770
  42.H        -0.693616   -3.118467   -1.656269
  43.H        -0.453116   -1.951321    0.531880
  44.H         0.187042    0.049169    1.861104
END

BASIS
type TZP
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

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
