#!/bin/bash

#SBATCH -t 20:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
     1 C       0.448381   -0.892391   -4.452351      1       2       3
     2 C       0.743043    0.215860   -3.605430      4       5       6
     3 C       0.574825    0.074033   -2.183300      7       8       9
     4 C       0.115695   -1.178111   -1.645272     10      11      12
     5 C      -0.164468   -2.257299   -2.537092     13      14      15
     6 C       0.003156   -2.099443   -3.911775     16      17      18
     7 C       0.854917    1.177343   -1.309976     19      20      21
     8 C       0.666740    1.040387    0.116348     22      23      24
     9 C       0.231289   -0.216606    0.608324     25      26      27
    10 C      -0.040123   -1.285200   -0.242590     28      29      30
    11 C       1.193922    1.460713   -4.116067     31      32      33
    12 C       1.468340    2.527991   -3.275392     34      35      36
    13 C       1.307833    2.424100   -1.870704     37      38      39
    14 C       1.561131    3.526320   -0.992966     40      41      42
    15 C       1.353331    3.394902    0.369619     43      44      45
    16 C       0.919790    2.189641    0.955690     46      47      48
    17 C       0.570229    2.185201    2.401394     49      50      51
    18 C       2.282422    0.884028    5.603719     52      53      54
    19 C       1.346614    1.490937    4.701502     55      56      57
    20 N       1.605100    1.572897    3.382524     58      59      60
    21 C       2.008557    0.813428    6.954604     61      62      63
    22 C       0.809437    1.335126    7.469384     64      65      66
    23 C      -0.122289    1.932077    6.601626     67      68      69
    24 C       0.125428    2.012931    5.247502     70      71      72
    25 C       2.862033    1.084394    2.831324     73      74      75
    26 H       0.599495    1.273596    8.536987     76      77      78
    27 H      -1.054584    2.335045    6.998045     79      80      81
    28 H      -0.608905    2.474521    4.594916     82      83      84
    29 H       3.209903    0.467445    5.218584     85      86      87
    30 H       2.729601    0.344339    7.624280     88      89      90
    31 H       2.930306   -0.003647    2.955192     91      92      93
    32 H       2.862660    1.325210    1.765062     94      95      96
    33 H       3.711463    1.568238    3.328820     97      98      99
    34 H      -0.349438    1.619945    2.605152    100     101     102
    35 H       0.436823    3.211755    2.766821    103     104     105
    36 H       1.510730    4.269471    1.011388    106     107     108
    37 H       1.886528    4.477527   -1.418756    109     110     111
    38 H       1.809115    3.478734   -3.694231    112     113     114
    39 H       1.319001    1.566109   -5.197530    115     116     117
    40 H       0.573861   -0.780609   -5.532008    118     119     120
    41 H      -0.219399   -2.935720   -4.581023    121     122     123
    42 H      -0.516158   -3.207103   -2.127794    124     125     126
    43 H      -0.386944   -2.236695    0.169770    127     128     129
    44 H       0.083608   -0.363062    1.681930    130     131     132
END

BASIS
type TZP
core None
createoutput acetone-SOC
END

XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.65 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

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
