! 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   -2.4738897534   0.7981928625  -1.0512315267
O    4.6298928391  -0.5609217776  -0.9085088911
O   -2.8352246146   0.5239433571  -2.4231039996
O   -3.0153488847   1.9586442879  -0.3717787870
O    1.3051476133   2.4327474386  -0.0332789655
O   -0.2779125958  -1.0215288239  -1.8195523071
O   -3.2763122457   1.0706508421   2.8964404002
O   -1.2377101334   1.0692182650   1.9801266562
N    3.2314725120   1.1688070998  -0.3393831664
N    1.3741202106   0.3044364927  -1.0017439960
N   -0.8194841854   1.0106579205  -0.9589095679
N    2.3413546195  -0.6317921016  -1.2838660909
C   -2.8189650853  -0.6423580352  -0.0788282309
C    3.4221937693  -0.0748652030  -0.8719003669
C   -2.8264988988  -0.5726061867   1.3148906853
C    1.8962489674   1.4383754656  -0.4063724744
C    0.0512136941   0.0164944223  -1.3078616730
C    4.7861925396  -1.9002666463  -1.4207211372
C   -3.1909705985  -1.7999785636  -0.7428069690
C    6.2470647604  -2.2668312372  -1.3318910574
C    4.2445036051   2.0415018345   0.2095979691
C   -3.2151508202  -1.6950507254   2.0323667914
C   -3.5588688387  -2.9174764765  -0.0092131600
C   -3.5694237089  -2.8642608203   1.3736955134
C   -2.3516581141   0.6240487312   2.0742959519
C    6.7972546167  -2.2809454983   0.0858467888
C   -2.9263073326   2.1774272465   3.7344028465
H   -0.4867948386   1.8276145051  -0.4431725296
H    4.4337261493  -1.9313782618  -2.4538027115
H    4.1704806802  -2.5814692720  -0.8276632798
H   -3.2046272652  -1.8385626368  -1.8219890549
H    6.3395457046  -3.2615360023  -1.7746221302
H    6.8334487719  -1.5958264017  -1.9645816493
H    4.9989203591   2.2681294396  -0.5399054042
H    3.7704977780   2.9689378477   0.5170156861
H    4.7157576901   1.5854275604   1.0773864765
H   -3.2270127183  -1.6671150910   3.1134647507
H   -3.8429677059  -3.8240461072  -0.5250502950
H   -3.8596186407  -3.7331034992   1.9485116924
H    6.7828052187  -1.2909370567   0.5425384144
H    6.2245461926  -2.9526277462   0.7281509325
H    7.8317302975  -2.6248181443   0.0927001835
H   -2.1052878510   1.9231811003   4.4048249093
H   -3.8147207912   2.3987092082   4.3184422028
H   -2.6561788635   3.0510741629   3.1412168536
*