#!/bin/bash

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

Atoms
   1.C         1.653159    1.072545    2.156043
   2.C         0.838010    0.236614    4.727985
   3.C         1.343234    1.550700    4.531845
   4.N         1.702525    1.968711    3.306341
   5.C         0.474138   -0.175943    5.980948
   6.C         0.600550    0.683084    7.073630
   7.C         1.096675    1.975693    6.897268
   8.C         1.462687    2.414802    5.654127
   9.C         2.158445    3.336038    3.076738
  10.H         0.313663    0.346497    8.058360
  11.H         1.196698    2.634375    7.746354
  12.H         1.852853    3.410640    5.532538
  13.H         0.730521   -0.433850    3.892663
  14.H         0.087040   -1.173443    6.122467
  15.H         3.135335    3.480758    3.534630
  16.H         2.235348    3.501986    2.011488
  17.H         1.452604    4.042786    3.501213
  18.H         2.182778    0.151044    2.376149
  19.H         0.617980    0.844714    1.908936
  20.H         2.121582    1.562333    1.314034
End

Unrestricted Yes
Charge 0.0 0.0

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=Acetonitrile cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

RELATIVISTIC Scalar ZORA

NumericalQuality Good

eor
