! 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    1.8230256736  -0.9256426195   1.5552702225
O    1.8271517854   0.2778109752   2.3532219434
O    2.3370112490  -2.1540301390   2.1119598580
O    1.8445417719   2.5295978127  -1.6163900891
O    0.6194074296   1.6104855718   0.0159805051
O    0.6742197352  -2.8856207178  -0.2917880252
O   -2.9187095036   1.7893280049   1.8653677424
O   -5.3947811054  -0.1578836492  -1.5421972713
N    3.6358750075  -1.3848076283  -0.4776365368
N    0.2488662783  -1.1339441095   1.0883246799
N    4.1374538726  -0.8613736123  -1.5863229049
N   -1.3767749237  -1.9441146110  -0.3565619492
N   -2.1319054996  -0.0675478403   0.7897731537
N   -3.3905869336  -1.0650437807  -0.9368200387
C    2.6666027811  -0.6065193964   0.0367350928
C    2.5344851417   0.4917889040  -0.8029722755
C    3.4919996275   0.2654284888  -1.7982223673
C    4.1683069056  -2.6565081660  -0.0198834740
C    1.5643601812   1.5871584976  -0.7318761895
C   -0.0958035238  -2.0473226638   0.1250685625
C    0.9568302466   3.6570575209  -1.7134857143
C   -2.3366429285  -0.9746454996  -0.1484628833
C    1.2066292785   4.6830456269  -0.6334153424
C   -3.0710381954   0.8610915298   0.9409359951
C   -4.3190417640  -0.1328826026  -0.7773445909
C   -4.2165086795   0.8859234447   0.1626746034
C   -1.7588039798   1.7640033722   2.6952216624
C   -5.5228753517  -1.1888536319  -2.5171809837
H    3.7202030939   0.8726566066  -2.6595562185
H   -0.4255878398  -0.3802709816   1.2906074766
H    4.6867900346  -2.5455488858   0.9281884684
H    4.8755000810  -2.9841058293  -0.7743170083
H    3.3768504403  -3.3933144021   0.0732210176
H   -0.0803676972   3.3172917454  -1.7079557531
H    1.1644981480   4.0785553457  -2.6956023918
H    2.2478525378   5.0064809657  -0.6250469975
H    0.5892581410   5.5597905143  -0.8336333257
H    0.9473940993   4.3152092061   0.3581664470
H   -4.9783730349   1.6421212020   0.2812734094
H   -0.8503810025   1.9419904252   2.1209341550
H   -1.8906151495   2.5745588309   3.4069962592
H   -1.6740733886   0.8249914352   3.2428151294
H   -4.7087410250  -1.1654413242  -3.2415595305
H   -5.5655164444  -2.1763669276  -2.0573999516
H   -6.4614003201  -0.9926311170  -3.0288601740
H   -1.6061544834  -2.6205775817  -1.0735870150
*