! 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   -4.0901009296   0.6628451599  -1.3713947663
S   -0.9334350417  -0.8456992229  -0.9543357697
O   -3.9701663145  -0.6211390585  -2.0482732120
O   -5.4304138160   1.1189413328  -1.0125878279
O   -0.9740109767  -2.2829060443  -0.7859241577
O   -1.2115136222  -0.2441529686  -2.2373913095
O    0.1668798383   1.8226276678  -0.5524908116
O    3.6941119908  -3.1630808549   0.8645937033
O    6.3362223816   0.4953446199   1.9571543685
N   -1.3943721888  -0.2800982385   1.5165132526
N    0.5856282495  -0.4041600897  -0.4688168128
N    2.1819791103   1.1387240410   0.2062621431
N    2.9157352832  -1.0423896737   0.5354460646
N    4.2565039342   0.8190942109   1.0775483255
C   -3.1676672656   0.5519989491   0.1636426516
C   -3.3073615895   1.9855839728  -2.2938742256
C   -1.9545275533  -0.1028466258   0.3436288889
C   -3.7737774580   1.0814357642   1.2962992923
C   -3.7229543446   1.9284485258  -3.7505780304
C   -3.1692160018   0.9227163375   2.5294411847
C   -1.9828200303   0.2134600387   2.5954406606
C    0.9252967372   0.9115625827  -0.2961919525
C    3.1554417116   0.2547199754   0.6211691377
C    3.8836179949  -1.8597001681   0.9392157576
C    5.2111236465  -0.0060507420   1.4837445612
C    5.0876702984  -1.3902996855   1.4363500390
C    2.4601648036  -3.6549459438   0.3472082908
C    6.4848868426   1.9112538591   2.0233336567
H   -2.2293151728   1.9045543657  -2.1785478556
H   -3.6356342833   2.9046176109  -1.8070750133
H   -4.7135552587   1.6099599829   1.2195406614
H   -3.3566831401   1.0278041618  -4.2391106913
H   -3.2892846263   2.7853731390  -4.2641460553
H   -4.8038317461   1.9828213426  -3.8745946891
H   -3.6180710022   1.3301509635   3.4234801125
H    1.2361035491  -1.1191458958  -0.1139487150
H   -1.4875382963   0.0380702439   3.5415539393
H    2.4165975181   2.1167625405   0.3163530143
H    5.8751019217  -2.0532208337   1.7640148877
H    2.2948383011  -3.3313085741  -0.6811605940
H    1.6151243076  -3.3626198619   0.9720817824
H    2.5465172387  -4.7380809104   0.3625664825
H    5.7307852742   2.3672640723   2.6648990741
H    6.4395486575   2.3688499246   1.0349392420
H    7.4691439137   2.0821866355   2.4514585501
*