#!/bin/bash

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

Atoms
   1.C         1.731275    1.072305    2.165332
   2.C         0.828647    0.234048    4.737722
   3.C         1.342364    1.547189    4.542643
   4.N         1.693910    1.969931    3.315994
   5.C         0.469332   -0.182209    5.989795
   6.C         0.612302    0.669075    7.087742
   7.C         1.120229    1.958470    6.915277
   8.C         1.477352    2.402812    5.672167
   9.C         2.062131    3.356464    3.046004
  10.H         0.329926    0.328720    8.072746
  11.H         1.237850    2.609009    7.768581
  12.H         1.886924    3.392278    5.559225
  13.H         0.693141   -0.427281    3.898742
  14.H         0.068364   -1.174897    6.127604
  15.H         3.119291    3.508966    3.264168
  16.H         1.889336    3.555917    1.994735
  17.H         1.462757    4.037237    3.637686
  18.H         2.098963    0.094297    2.451100
  19.H         0.734749    0.980345    1.733143
  20.H         2.396982    1.497407    1.423350
End

Unrestricted Yes
Charge 1.0 1.0

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
