#!/bin/bash

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

 Atoms
        C 0.434320774 -1.095329802 -4.148983946 adf.R=1.700
        C 0.726788008 0.076680555 -3.43414386 adf.R=1.700
        C 0.572856357 0.081748244 -2.013172845 adf.R=1.700
        C 0.126089584 -1.099623281 -1.348147174 adf.R=1.700
        C -0.155038429 -2.248684224 -2.105460641 adf.R=1.700
        C -0.002118089 -2.243887929 -3.490008819 adf.R=1.700
        C 0.861200788 1.262162465 -1.262164654 adf.R=1.700
        C 0.70610299 1.267703799 0.160331547 adf.R=1.700
        C 0.260280623 0.056812399 0.798467992 adf.R=1.700
        C -0.017680079 -1.065731099 0.078937196 adf.R=1.700
        C 1.176500895 1.277088886 -4.08417338 adf.R=1.700
        C 1.448978364 2.404147347 -3.372398435 adf.R=1.700
        C 1.299720415 2.439846993 -1.943242395 adf.R=1.700
        C 1.566125812 3.592913337 -1.193266726 adf.R=1.700
        C 1.403843358 3.591866811 0.189354288 adf.R=1.700
        C 0.980409328 2.454868 0.883374184 adf.R=1.700
        C 0.772752146 2.537540824 2.385340091 adf.R=1.700
        C 1.971186595 0.360486632 5.187521847 adf.R=1.700
        C 1.312769462 1.397853953 4.495351287 adf.R=1.700
        N 1.673507951 1.676482286 3.154407175 adf.R=1.608
        C 1.622557261 0.034510838 6.493103365 adf.R=1.700
        C 0.596293167 0.719061159 7.1510072 adf.R=1.700
        C -0.068390355 1.738811589 6.475253032 adf.R=1.700
        C 0.285775044 2.083943968 5.168312152 adf.R=1.700
        C 3.089731711 1.939293899 2.899121706 adf.R=1.700
        H 0.318451074 0.455115707 8.177823917 adf.R=1.350
        H -0.873181932 2.293541945 6.971035997 adf.R=1.350
        H -0.241755105 2.912787885 4.682569727 adf.R=1.350
        H 2.750009269 -0.218408036 4.678078812 adf.R=1.350
        H 2.151623771 -0.780917289 6.999444751 adf.R=1.350
        H 3.716908095 1.22988389 3.451030414 adf.R=1.350
        H 3.300949268 1.821276685 1.830161894 adf.R=1.350
        H 3.381160911 2.952799614 3.197603173 adf.R=1.350
        H -0.252030094 2.228290726 2.620715824 adf.R=1.350
        H 0.863543191 3.587306077 2.686945627 adf.R=1.350
        H 1.612142432 4.507824764 0.754021024 adf.R=1.350
        H 1.902448189 4.501523136 -1.705644996 adf.R=1.350
        H 1.789279007 3.313702442 -3.880454537 adf.R=1.350
        H 1.294589244 1.265685014 -5.173733426 adf.R=1.350
        H 0.552570024 -1.098320084 -5.238582117 adf.R=1.350
        H -0.226794823 -3.148961181 -4.06583759 adf.R=1.350
        H -0.498443771 -3.154093023 -1.592115068 adf.R=1.350
        H -0.356461437 -1.974857798 0.588772304 adf.R=1.350
        H 0.16840603 0.041246546 1.890499477 adf.R=1.350
End

NUMERICALQUALITY Good

SYMMETRY NOSYM

BASIS
Type TZ2P
Core None
END

AllPoints Yes

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

EXCITATIONS
Davidson
End
ONLYTRIP
lowest 2
NTO
DESCRIPTORS
END

TDA YES

GEOMETRY
END

EXCITEDGO
    state A 2
    Triplet
END

end input
eor


