! 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   -1.8838252307  -1.0411317657   1.0214645879
O   -0.2516465619  -0.9424277727   0.7905111242
O   -2.3294376414   0.0475249355   1.8483722646
O   -1.9735945193  -2.4006398835   1.4884560392
N    1.8602121912   2.3698387310  -0.1212964163
N   -0.2038986499   1.3078439253   0.3316940481
N   -2.5682934815  -0.9493962950  -0.4413945161
N   -0.0725159297   3.5776487807  -0.0298534597
C    2.4983116172  -1.3089127689   0.4702836831
C    2.4284441108  -2.1421412719  -0.8111018724
C    1.8205615531   0.0232570320   0.3399394768
C    3.1053997837  -3.4981592593  -0.6691615484
C    2.4860838045   1.2075311867   0.0081251140
C    0.4458839523   0.1843003935   0.4793410895
C    3.0108553446  -4.3375583583  -1.9337974916
C    0.5373109915   2.3847456341   0.0597453110
C    3.9665675364   1.2231622974  -0.2072966868
C   -1.4780858503   3.8303729009   0.1806481706
C   -2.2518139403  -1.9983067354  -1.4033909777
C   -2.9218925914   0.3374334627  -1.0258318710
C   -2.2474883149   4.0540133529  -1.1106976516
H    2.0562838169  -1.8762009976   1.2931013290
H    3.5450682265  -1.1630300625   0.7462210465
H    2.8902278996  -1.5850075549  -1.6329379991
H    1.3813482063  -2.2881557174  -1.0948843400
H    4.1570129923  -3.3539612116  -0.4021498461
H    2.6522655578  -4.0427124833   0.1650243668
H    3.4843253260  -3.8373560650  -2.7811849194
H    3.4997356314  -5.3050910323  -1.8101663857
H    1.9708367020  -4.5291770207  -2.2062192831
H    4.2916030946   2.2103094126  -0.5285487441
H    4.2723046634   0.4973935380  -0.9622350642
H    4.5013661562   0.9733910692   0.7111886773
H    0.5239046453   4.3580974141  -0.2521534121
H   -1.8992113389   2.9946453412   0.7366985177
H   -1.5721370431   4.7117527318   0.8183365619
H   -2.1423483206  -2.9634301211  -0.9171659630
H   -1.3443866084  -1.7769303943  -1.9701809684
H   -3.0840336497  -2.0744309883  -2.1009073593
H   -2.1128447103   0.7465599728  -1.6307990356
H   -3.7905334986   0.1770970942  -1.6631870704
H   -3.1960366942   1.0546866212  -0.2598304550
H   -2.1894468831   3.1869743724  -1.7696288764
H   -1.8611765785   4.9159130216  -1.6572051912
H   -3.3004215866   4.2431979173  -0.8963083773
*