#!/bin/bash

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

Atoms
   1.C         0.436887   -1.083194   -4.106907
   2.C         0.730255    0.080419   -3.398430
   3.C         0.559710    0.091270   -1.992645
   4.C         0.096647   -1.070292   -1.327897
   5.C        -0.183185   -2.212221   -2.075925
   6.C        -0.014719   -2.215134   -3.450087
   7.C         0.853630    1.266422   -1.249748
   8.C         0.683555    1.277111    0.156091
   9.C         0.212422    0.086529    0.800152
  10.C        -0.064525   -1.028728    0.095749
  11.C         1.199716    1.271570   -4.042677
  12.C         1.478343    2.386276   -3.338058
  13.C         1.316421    2.428081   -1.914507
  14.C         1.598811    3.569173   -1.166132
  15.C         1.431295    3.571754    0.208146
  16.C         0.976629    2.440787    0.864539
  17.H        -0.237214   -3.109267   -4.015109
  18.H         0.566190   -1.095071   -5.180589
  19.H        -0.536199   -3.101282   -1.571409
  20.H        -0.416682   -1.921071    0.595284
  21.H         1.833575    3.277636   -3.837188
  22.H         1.327714    1.253890   -5.116539
  23.H         0.084828    0.104073    1.874067
  24.H         1.656658    4.464956    0.773530
  25.H         1.954108    4.457483   -1.670345
  26.H         0.849243    2.452046    1.938436
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
