! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -2.0574928335   0.7515766968   1.6570726112
O    4.8668408470  -0.2685874537  -0.1780585640
O   -2.8049724855   1.8768472584   1.1309972603
O   -2.0720207719   0.4713768160   3.0747957729
O    1.2790276245   2.5433135154  -0.2581711066
O    0.3436222915  -0.9493190020   1.8755018869
O   -3.7930530048   0.9311721208  -2.0053155861
O   -1.6069483957   1.0760324866  -1.5597195774
N    3.2804656618   1.3718047205  -0.4208328101
N    1.6894053516   0.4484553235   0.6975913941
N   -0.4825364646   1.0513418452   1.1846185957
N    2.7402333170  -0.4372702371   0.7449312956
C   -2.5453388960  -0.7138882618   0.7877076677
C    3.6585573419   0.1534024716   0.0697782057
C   -2.8967461357  -0.6565181624  -0.5624281511
C    1.9920923280   1.5861493992  -0.0282772751
C    0.4918034332   0.1004908210   1.3062207106
C    5.2177595509  -1.6009550658   0.2584072752
C   -2.6781178233  -1.8849870859   1.5159251119
C    4.6526336400  -2.6749118222  -0.6458362228
C    4.0810525737   2.2692873910  -1.2239630205
C   -3.3863489140  -1.8046807849  -1.1692169372
C   -3.1499728656  -3.0276608088   0.8878456587
C   -3.5028969984  -2.9862639035  -0.4500279867
C   -2.6821670182   0.5563974188  -1.4087649310
C    5.0771468024  -2.5391746365  -2.0998456110
C   -3.7120976612   2.0476722170  -2.8984612097
H   -0.3253292041   1.8742648099   0.5991705345
H    4.9006876625  -1.7394293349   1.2937878731
H    6.3064338663  -1.6059526619   0.2335468520
H   -2.4260223312  -1.9160073384   2.5658810021
H    5.0108991189  -3.6259969723  -0.2426584237
H    3.5639449476  -2.7050905498  -0.5658709975
H    4.3698147449   1.7927767920  -2.1582057339
H    3.4876761182   3.1497667390  -1.4520989719
H    4.9704026741   2.5793238559  -0.6803236337
H   -3.6646567067  -1.7867085857  -2.2145088125
H   -3.2461513572  -3.9446315456   1.4525556170
H   -3.8759820278  -3.8745246807  -0.9414858949
H    6.1642559082  -2.5247792477  -2.1997970899
H    4.7052533580  -3.3784379883  -2.6881517834
H    4.6899046237  -1.6288882398  -2.5594853299
H   -3.3667420919   2.9423374491  -2.3812124601
H   -4.7225713360   2.2086293848  -3.2621208816
H   -3.0530828070   1.8344252645  -3.7396546109
*