! 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    1.6852504636   0.2514213416  -0.7271454154
O    2.1325151833   1.6065866231  -0.4735496353
O    1.5306574554  -0.2269513309  -2.0867205225
O    4.4920152377   0.5659693762  -1.6012311133
O    5.5119921338   1.3278608448   0.2411839523
O   -5.9946289568   0.6106047834   0.8060637280
O    0.6812092152   0.7943806860   2.0242497362
N    0.1805638271   0.0322751321  -0.0591930363
N   -1.4935482022   0.5446724719   1.4656726835
N   -2.3660588263  -0.0661671789  -0.5947694101
N   -3.7521482898   0.5784781777   1.1917536884
N   -4.7091144030  -0.0018745441  -0.8887835094
N   -3.3145871312  -0.6190340653  -2.5953411479
C    2.7174890195  -0.8556751820   0.2065362103
C    4.0715601888  -0.5631556158   0.3755743684
C    2.1536348807  -1.9764792623   0.7934846902
C    4.8380325903  -1.3867736834   1.1883906729
C    2.9410440252  -2.8079675349   1.5763144969
C    4.2769973365  -2.5065757193   1.7841449484
C    4.7621890929   0.5662936025  -0.3112630009
C   -0.1426715855   0.4875066333   1.1948041719
C   -2.5719390306   0.3393016475   0.6424587498
C   -3.4728361564  -0.2227810171  -1.3392342902
C   -4.7758904182   0.3897496001   0.3678554046
C   -6.1908797454   1.0581220246   2.1568776116
C    4.9904329927   1.6516449826  -2.3842123518
C   -7.6673752845   1.2960298603   2.3431422368
C   -2.0320404435  -0.8752015828  -3.2056846119
H    1.1046174422  -2.2048204831   0.6639718993
H   -0.6079807132  -0.1760533442  -0.6979651692
H    5.8860185785  -1.1630553434   1.3391238641
H    2.4992902735  -3.6827362575   2.0335630634
H    4.8884380847  -3.1438384527   2.4084202403
H   -5.8256089575   0.2996437026   2.8523945337
H   -5.6237719449   1.9744656841   2.3308238521
H   -4.1497276185  -0.7297921766  -3.1470365005
H    4.6059291684   1.4949055232  -3.3877702439
H    4.6338134183   2.6097455218  -2.0062351077
H    6.0798396827   1.6525482033  -2.4107264076
H   -7.8455252631   1.6323978831   3.3646910842
H   -8.0394909925   2.0687668436   1.6692906851
H   -8.2481474316   0.3863239597   2.1863147669
H   -1.3995640155   0.0137516569  -3.2172306755
H   -2.2035944857  -1.1766459692  -4.2353589123
H   -1.4947651032  -1.6815507074  -2.7042576774
H   -1.7195108988   0.8489686717   2.4041247679
*