! 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   -2.4738322511   0.7056427900  -0.9108368029
O    4.7329697197  -0.0151417910  -0.9677504979
O   -2.8237643226   0.4255704605  -2.2838582334
O   -3.1006101159   1.8089491911  -0.2110234184
O    1.1767755201   2.6458994203   0.0623240251
O   -0.1382526584  -0.9038455105  -1.7534693277
O   -1.4368774060   1.0359028478   2.0629460944
O   -3.4259491702   0.8600058949   3.0694667022
N    3.1984672886   1.5644720280  -0.3195352741
N    1.4098397204   0.5598494426  -0.9700608991
N   -0.8380754540   1.0523553509  -0.8335045955
N    2.4472802241  -0.2804373012  -1.2955435236
C   -2.6954165719  -0.7793035955   0.0356350482
C    3.4853457046   0.3560601229  -0.8896608732
C   -2.8063114976  -0.7388588182   1.4270996301
C    1.8444597936   1.7168754110  -0.3528131249
C    0.1082856405   0.1528926284  -1.2341553149
C    5.0068502208  -1.3436614042  -1.4600724097
C   -2.8851258944  -1.9613021976  -0.6642119938
C    4.7595884120  -2.4048728295  -0.4077400536
C    4.1413875632   2.5055854310   0.2420078845
C   -3.1194656307  -1.9113895439   2.1010376576
C   -3.1658901801  -3.1279442285   0.0293636903
C   -3.2847054104  -3.1017725464   1.4084769849
C   -2.6168025047   0.4846465269   2.2630605206
C    5.1445359544  -3.7796217847  -0.9337345730
C   -1.1428716963   2.2376385336   2.7808799766
H   -0.5639851077   1.9092490113  -0.3501643263
H    6.0586126555  -1.3120888960  -1.7403743376
H    4.4213735523  -1.5266797545  -2.3640127566
H   -2.8256966932  -1.9807023165  -1.7423411952
H    5.3442100288  -2.1706006157   0.4850632448
H    3.7078426454  -2.4090062784  -0.1144482944
H    4.8624215299   2.8172702486  -0.5099081425
H    3.5942137654   3.3799893250   0.5816858321
H    4.6622012907   2.0670861161   1.0903588774
H   -3.2209486852  -1.8981144713   3.1780207943
H   -3.3040558918  -4.0515465056  -0.5154716348
H   -3.5147851585  -4.0080694936   1.9518602227
H    4.5541560774  -4.0550457290  -1.8092619857
H    6.1980834868  -3.8236923248  -1.2151605002
H    4.9762678492  -4.5421320682  -0.1734694236
H   -0.1473156752   2.5366923619   2.4676849987
H   -1.1452273105   2.0660567190   3.8568703798
H   -1.8524806424   3.0275761334   2.5357301110
*