#!/bin/bash

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

Atoms
   1.C         0.791840    1.825024    2.218130
   2.C         1.765159    0.099714    5.036347
   3.C         1.458658    1.335588    4.484085
   4.N         1.894423    1.624544    3.146976
   5.C         1.359576   -0.216452    6.324803
   6.C         0.643462    0.703352    7.074420
   7.C         0.334926    1.941315    6.529370
   8.C         0.740067    2.256032    5.242207
   9.C         2.858624    2.712787    3.083833
  10.H         0.327163    0.458657    8.078527
  11.H        -0.223913    2.663507    7.108337
  12.H         0.495440    3.223321    4.824881
  13.H         2.324518   -0.607175    4.440261
  14.H         1.604783   -1.182918    6.742663
  15.H         3.686192    2.511151    3.759772
  16.H         3.252018    2.782628    2.070695
  17.H         2.427329    3.688673    3.347437
  18.H         0.108245    0.981185    2.271444
  19.H         0.222003    2.743923    2.415149
  20.H         1.185308    1.885226    1.204419
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=Hexane cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

RELATIVISTIC Scalar ZORA

NumericalQuality Good

eor
