#!/bin/bash

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

Atoms
   1.C         0.790920    1.825540    2.218872
   2.C         1.766132    0.093083    5.038091
   3.C         1.463181    1.328053    4.481075
   4.N         1.901075    1.614282    3.142309
   5.C         1.358044   -0.218153    6.327841
   6.C         0.642880    0.706210    7.073601
   7.C         0.337773    1.943516    6.523197
   8.C         0.745408    2.253187    5.235188
   9.C         2.856914    2.715254    3.085317
  10.H         0.324819    0.465872    8.078249
  11.H        -0.220047    2.669367    7.098529
  12.H         0.503210    3.219806    4.815303
  13.H         2.324652   -0.620141    4.448378
  14.H         1.600766   -1.183782    6.749079
  15.H         3.688955    2.516194    3.756658
  16.H         3.244562    2.798151    2.071265
  17.H         2.414212    3.681860    3.358862
  18.H         0.108433    0.980212    2.264256
  19.H         0.223815    2.740854    2.432869
  20.H         1.180118    1.900717    1.204819
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=Acetonitrile cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

RELATIVISTIC Scalar ZORA

NumericalQuality Good

eor
