#!/bin/bash

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

Atoms
   1.C         0.436872   -1.083358   -4.107896
   2.C         0.730351    0.080469   -3.398793
   3.C         0.559740    0.091124   -1.992718
   4.C         0.096602   -1.070587   -1.327657
   5.C        -0.183464   -2.213134   -2.075626
   6.C        -0.014946   -2.215679   -3.450458
   7.C         0.853734    1.266525   -1.249660
   8.C         0.683551    1.277030    0.156463
   9.C         0.212220    0.086203    0.801292
  10.C        -0.064844   -1.029519    0.096592
  11.C         1.200092    1.271841   -4.043797
  12.C         1.478789    2.387028   -3.338887
  13.C         1.316584    2.428338   -1.914733
  14.C         1.599078    3.570091   -1.166430
  15.C         1.431441    3.572325    0.208510
  16.C         0.976667    2.440941    0.865528
  17.H        -0.237505   -3.109793   -4.015487
  18.H         0.566144   -1.095177   -5.181547
  19.H        -0.536487   -3.102134   -1.571083
  20.H        -0.417126   -1.922056    0.595631
  21.H         1.833940    3.278648   -3.837547
  22.H         1.327916    1.253657   -5.117641
  23.H         0.084679    0.104291    1.875174
  24.H         1.656638    4.465582    0.773876
  25.H         1.954227    4.458392   -1.670686
  26.H         0.849218    2.452169    1.939382
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
