! 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   -1.5284395474   1.5632661865   1.1738708096
O   -0.9945367835   1.1278758209   2.4441344777
O   -2.0870767302   2.8880797230   1.0429433642
O   -1.4866906211   1.9065290546  -1.7380705969
O    3.7579118906   0.0095626972   1.1582146578
O    4.8226458680   0.0061664279  -3.3588899423
N   -3.9495360534   0.6927021699   0.1572976385
N   -0.2799089860   1.3690679646   0.1061666390
N   -4.6574335176  -0.3991290258  -0.0627938921
N   -1.7505365780  -3.0876201685   1.5706552926
N   -0.2700297135  -1.5078209967   1.1936129761
N   -0.5292883823  -3.4711628962   1.8211753048
N    0.6615708071   1.2736706606  -2.0137213658
N    0.3652736354  -2.5526417310   1.6085095353
N    2.1965716860   0.6312632868  -0.3896749298
N    2.7388077837   0.6464152013  -2.6848996540
C   -2.7286369095   0.3913052948   0.6508695567
C   -2.6529366339  -0.9893527090   0.7475356298
C   -3.9005047461  -1.4200628427   0.2835051041
C   -1.5679094128  -1.8425197699   1.1763828143
C   -4.5542208881   1.9791241131  -0.1354955377
C   -0.4405522074   1.5455518054  -1.2425194545
C    1.9204313409   0.8304585312  -1.6659963822
C   -0.2016501436  -4.7880937618   2.3149130847
C    3.4233792875   0.2074462378  -0.1023843966
C    3.9553444320   0.2147265289  -2.3854595704
C    4.3728027739  -0.0304611496  -1.0825304324
C    2.8054533712   0.2917165341   2.1817511945
C    4.4225807862   0.2588932215  -4.7027575068
H   -4.2579198774  -2.4327651080   0.1830232198
H    0.5878940651   0.9276069898   0.4404636971
H   -4.7469367327   2.5365946588   0.7773323509
H   -5.4968725332   1.7727228158  -0.6310131531
H   -3.9230953896   2.5612174679  -0.7983695312
H    0.8782047346  -4.8679544791   2.3792497178
H   -0.5856122300  -5.5395766481   1.6307880795
H   -0.6396170321  -4.9296869442   3.2995839116
H    5.3692157073  -0.3763795693  -0.8493814184
H    1.9290576992  -0.3506086890   2.1040497544
H    2.4990303762   1.3384028504   2.1705028875
H    3.3138071849   0.0837788732   3.1196387001
H    3.5841745201  -0.3710020658  -5.0005759248
H    5.2866775405   0.0166015339  -5.3159847188
H    4.1569478065   1.3051533835  -4.8554383713
H    0.5152720244   1.4034346959  -3.0063205331
*