#!/bin/bash

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

ATOMS
C       0.79392197       1.81306305       2.21250557
C       1.77146335       0.07034979       5.02950638
C       1.47887276       1.31994122       4.46412882
N       1.92974929       1.59677905       3.12007917
C       1.35344684      -0.23494419       6.32848018
C       0.64197947       0.70787504       7.07529796
C       0.34063663       1.95484532       6.52167220
C       0.75009630       2.26220881       5.22091326
C       2.85566776       2.73910869       3.09395148
H       0.32265943       0.47167913       8.08202762
H      -0.21134189       2.68409297       7.10032907
H       0.50071102       3.23034368       4.80770621
H       2.32201314      -0.66741362       4.45906365
H       1.58142918      -1.20261571       6.75647652
H       3.72497433       2.53986630       3.75738527
H       3.24595278       2.88706790       2.06431999
H       2.35915401       3.67906372       3.42028500
H       0.05236007       0.99078118       2.31731987
H       0.28973533       2.78425430       2.41129644
H       1.15234056       1.80373618       1.16101192
END

Unrestricted Yes
Charge 0.0 0.0

NUMERICALQUALITY Good

SYMMETRY NOSYM

BASIS
Type TZ2P
Core None
END

NoPrint LogFile

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

GEOMETRY
END

end input
eor


