! 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   -1.6459552589  -1.2815382279   0.2433598246
O   -0.5318010594  -0.7510209920  -0.8407482573
O   -1.4101099747  -0.5937460409   1.4877831611
O   -1.5288551326  -2.7138568476   0.1553055261
N    1.9120825392   2.3805593986  -0.1109349368
N   -0.2451452921   1.4797621138  -0.4655304344
N   -3.0884869074  -0.8428485924  -0.3618883228
N    0.0642200467   3.7318035938  -0.1280909394
C    2.2117379885  -1.3703999428  -0.4415177776
C    2.1931782311  -2.0315349986   0.9409643374
C    1.6579640100   0.0236663943  -0.4156966323
C    2.5651681094  -3.5097065862   0.9158202192
C    2.4390281770   1.1701093833  -0.2001202078
C    0.3073340149   0.2966898432  -0.5454496650
C    3.9777271954  -3.7894981747   0.4235807767
C    0.5856334526   2.4957913892  -0.2326692207
C    3.9238211520   1.0702796491  -0.0572961320
C   -1.3508334480   3.9957520907   0.0011945344
C   -3.4658831305   0.5636737623  -0.2745241932
C   -3.5135861907  -1.4981615054  -1.5953852505
C   -1.9030749229   3.6959227430   1.3861224722
H    3.2312863393  -1.3510670381  -0.8304549374
H    1.6412845193  -1.9861922619  -1.1409544628
H    1.1972118744  -1.9282595735   1.3788850586
H    2.8694061903  -1.4919209146   1.6123756755
H    2.4507773307  -3.9137545641   1.9251812187
H    1.8450375144  -4.0487221252   0.2921614859
H    4.7193530364  -3.2516605894   1.0184792814
H    4.2137290112  -4.8525806709   0.4914651213
H    4.1180010517  -3.4974736020  -0.6185072251
H    4.2042922075   0.3791538306   0.7388199016
H    4.3508253783   2.0447824290   0.1685834787
H    4.3832412221   0.7017606162  -0.9766376209
H    0.7063505443   4.4524359343   0.1593710454
H   -1.5041667547   5.0472744743  -0.2413234722
H   -1.8893119751   3.4211033123  -0.7521231131
H   -4.5471825021   0.6161989191  -0.3853530025
H   -3.0005902621   1.1674611321  -1.0551128914
H   -3.2119860047   0.9764280082   0.6963590564
H   -3.0341465403  -1.0710343452  -2.4794318763
H   -3.3204324745  -2.5663071917  -1.5617414199
H   -4.5892286273  -1.3610054742  -1.6863817762
H   -2.9745674776   3.8986890084   1.4217949645
H   -1.4212999681   4.3153444367   2.1442528249
H   -1.7499022067   2.6511034235   1.6583975790
*