! 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   -1.7276577596  -1.7806827901   0.0564150292
S   -3.5746720149   2.0770917285  -0.0751180321
O   -2.3190342941  -2.7012836599   1.0008485409
O   -1.5387457400  -2.1923580490  -1.3158267564
O   -1.2402151974   2.5796839983  -1.5449803753
O   -0.8969313606  -0.6234674222   2.6302334252
O   -0.3808012987   0.5164727737  -1.6608263806
O    3.4423083872  -1.0712675783  -1.9228137542
N   -0.2144567752  -1.3349458713   0.5852647081
N    1.2307325043  -0.1988852393   2.0119271738
N    3.3288790270   0.6060775106   1.6549674807
N    2.2815584308  -0.6878176662  -0.0037152669
N    4.4352955253   0.1754626815  -0.3738645157
C   -2.6743302413  -0.2888883501   0.1492554661
C   -2.3766484629   0.9122768105  -0.4493565154
C   -3.8697020303  -0.2613571092   0.9016605199
C   -4.4627920568   0.9639753695   0.8537696090
C   -0.0272941367  -0.7263222622   1.7963207462
C   -1.2244008821   1.2860239443  -1.2812163271
C    2.3140966684  -0.0980846357   1.1828222647
C    4.3687136678   0.7172378675   0.8334875429
C    3.3697308246  -0.5207727456  -0.7376411243
C    5.5454722715   1.4843634063   1.3199595565
C   -0.1730334109   3.1045495482  -2.3362593534
C    2.3570127875  -1.8764587365  -2.3864211917
H   -4.2692670996  -1.0993747364   1.4511083941
H    0.5524531697  -1.3079019751  -0.0973961519
H   -5.3827826549   1.2621573728   1.3333804401
H    6.1446148940   1.8546246397   0.4916410643
H    5.2372491044   2.3141243568   1.9529126656
H    6.1785574574   0.8311100906   1.9250475776
H    0.7923624769   2.9360549227  -1.8599460375
H   -0.1688322555   2.6685410763  -3.3346732768
H   -0.3562009474   4.1723439928  -2.4097169513
H    2.1781210589  -2.7236240034  -1.7241692442
H    2.6642454108  -2.2466776931  -3.3603978750
H    1.4450237908  -1.2912674865  -2.4993348508
H    1.3396116380   0.2598212783   2.9078752349
*