#
#Single Point
#
! wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3
%pal nprocs 4 end
%maxcore 8000
%cpcm smd true
smdsolvent "thf"
end

* xyz 0 1
  N           0.91027439174965      1.31751916758026     -1.51745402567397
  O           2.18558155677149      1.06259518628757     -1.15120882781923
  C           0.13653746807442      2.04413423987781     -0.70720191004957
  C           0.31725628968686      0.30579387944934     -2.36385895725583
  H          -0.86443996858308      2.22166847696739     -1.11261711966041
  C           0.76519667525303      3.17818961311599      0.05264321266695
  H           0.96029056369267      0.14771803826261     -3.24238221469833
  H           0.22822593071781     -0.64897629338137     -1.81330375886525
  H          -0.68190332267867      0.62445507053408     -2.69555969903138
  H           1.15760008441012      3.91832265750561     -0.66527093231264
  H           0.01923443475956      3.66713952215810      0.69420750691506
  H           1.60625257874725      2.83365354591656      0.66894980101031
  C           0.50396221244934      0.51536619742506      1.45330292091097
  C          -0.52566457951806      0.80842401400071      0.76101097090536
  O           1.56387217317838      0.37100694739336      2.01314527242378
  Li          2.66485689970913      0.01552546887222      0.30055228553940
  O           2.36517207925376     -1.88481145661701      0.02106223341025
  O           4.54622390201945      0.38357608978403      0.68648530094645
  C           1.89178228191746     -2.82899354409843      0.96140060715886
  H           0.95139893855709     -3.29232393594304      0.61145090469333
  H           2.63957889412971     -3.62540691688521      1.12988654300482
  H           1.70757811017208     -2.29956169679902      1.90554491058196
  C           2.60697990689072     -2.42989152093745     -1.26185512424640
  H           1.68614344183752     -2.87568512816418     -1.67960442598174
  H           2.93857746627005     -1.61187591668819     -1.91563952342542
  H           3.38972716406783     -3.20903892316077     -1.21709460148318
  C           5.43762112396364     -0.14977313776425     -0.27603553029000
  H           6.48561525860670     -0.02661653402732      0.05134760684669
  H           5.22024027297369     -1.22230622777140     -0.37640281751351
  H           5.30641032640415      0.34386448032812     -1.25583621705784
  C           4.76468161227105      1.75999409753478      0.94574568489702
  H           4.62735572106756      2.36136675404738      0.03012919057183
  H           4.03302861899963      2.07703391844633      1.70197180970989
  H           5.78358190258974      1.92367016202212      1.34051826462747
  C          -1.84503222824656      0.22729582124939      0.53100815194940
  C          -2.93626758246933      1.02734128089438      0.14492317112726
  C          -2.06482126156169     -1.15936684488909      0.66850762976786
  C          -4.19500249601051      0.47401358464248     -0.09441994777033
  H          -2.80412268835454      2.10805617318201      0.04250821041239
  C          -3.31658881253604     -1.72330834008566      0.43711487531116
  H          -1.22922466382428     -1.80340410084003      0.95825491751319
  C          -4.37667998014012     -0.89970076252645      0.05259390576154
  H          -3.47182035418008     -2.79922647502084      0.54892100535458
  H          -5.03414772796068      1.10880345805134     -0.38938704230180
  Cl         -5.94590619512806     -1.59996076992931     -0.24624624858097
*

