! 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   -2.1089749026  -0.4691663264   0.0636006517
O   -0.4796064304  -0.7055215175  -0.0544885787
O   -2.5199834065   0.3161742757  -1.0710332868
O   -2.4027518930  -0.0575398696   1.4109591517
N    2.0757080464   2.4145092064  -0.0018288844
N   -0.0949655848   1.5194202788   0.2682020010
N   -2.6061987160  -1.9996028208  -0.1421031169
N    0.3140537654   3.7472280371   0.6063690782
C    2.2079965712  -1.3070732126  -0.6650138717
C    2.5705954438  -2.0961344004   0.5957374616
C    1.7120348190   0.0746078294  -0.3567277356
C    3.1298438916  -3.4859645622   0.3102308473
C    2.5330594811   1.2072406136  -0.3079302594
C    0.3869879596   0.3454818085  -0.0411075138
C    2.1327623969  -4.4310080796  -0.3450252366
C    0.7752112525   2.5302628603   0.2776792507
C    3.9931163224   1.1078893729  -0.6180378633
C   -1.0789427926   4.0475840954   0.8507394184
C   -2.4868024395  -2.5810718775  -1.4738187937
C   -2.3910546376  -2.9411195710   0.9499638109
C   -1.9218694140   4.1433723301  -0.4105969787
H    3.0844818669  -1.2485058473  -1.3149687449
H    1.4533898692  -1.8476743706  -1.2396212078
H    1.6867365280  -2.1834805484   1.2356999012
H    3.3057490281  -1.5258078601   1.1713973430
H    4.0207445963  -3.3970725529  -0.3197197156
H    3.4702777302  -3.9248814449   1.2519282662
H    1.8313793125  -4.0928513509  -1.3376658622
H    2.5547221879  -5.4303655253  -0.4622580010
H    1.2265026667  -4.5282275775   0.2573910503
H    4.4899059499   0.3700062212   0.0137160323
H    4.4786773899   2.0695607769  -0.4676746859
H    4.1572512937   0.8036361637  -1.6536319078
H    0.9660676132   4.5089035874   0.5202106365
H   -1.4966347735   3.2912156699   1.5164016347
H   -1.1067596951   4.9930696335   1.3919385996
H   -1.4875965811  -2.9797442414  -1.6655268447
H   -2.7354144343  -1.8570487102  -2.2440802279
H   -3.2036913678  -3.3968104857  -1.5471350989
H   -1.3808859968  -3.3582818937   0.9465153891
H   -2.5823037366  -2.4782571234   1.9133954680
H   -3.1013838350  -3.7571176540   0.8300372470
H   -2.9511522962   4.4008640413  -0.1554058643
H   -1.9417095685   3.1929745561  -0.9435605175
H   -1.5425459177   4.9123719525  -1.0851634548
*