! 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   -1.6710295193  -1.7124055985   0.0017804088
S   -3.6708446719   2.0473560169   0.3888729257
O   -1.3979027807  -2.0952213780   1.3690302629
O   -2.3048805608  -2.6516674859  -0.8962363239
O   -1.4586635960   2.4667583432   2.0637767168
O   -0.9683134595  -0.6193134567  -2.6489162383
O   -0.2658401669   0.6273312975   1.6126818998
O    3.5851040624  -1.0463489086   1.6862346866
N   -0.1935454330  -1.2739986171  -0.6174119997
N    1.1961462671  -0.2180044132  -2.1526393822
N    3.3583204997   0.4669940546  -1.9593176231
N    2.3348592537  -0.6725988407  -0.1774684704
N    4.5628932291   0.0468594954   0.0155838599
C   -2.6468193728  -0.2385177917  -0.0426985474
C   -2.4093184338   0.9218784188   0.6557728286
C   -3.8448407982  -0.2080005453  -0.7909060450
C   -4.4980166120   0.9784886128  -0.6415717474
C   -0.0601123100  -0.7076365662  -1.8553339937
C   -1.2590013448   1.2952472834   1.4902162177
C    2.3323398394  -0.1459931186  -1.3939202054
C    4.4538382146   0.5413431220  -1.2088437310
C    3.4765232463  -0.5509624679   0.4794001837
C    5.6442772261   1.2066392659  -1.8007944003
C   -0.4000381728   2.9999669241   2.8639316128
C    2.4605290200  -1.7007389700   2.2770689423
H   -4.2076766226  -1.0174993436  -1.4045786083
H    0.5989078047  -1.2090395137   0.0330726481
H   -5.4317564511   1.2700284621  -1.0980013326
H    6.3239009058   1.5573345140  -1.0279878778
H    6.1862746319   0.4924313998  -2.4251323900
H    5.3502712643   2.0376759963  -2.4390072931
H    0.4919636184   3.1810792632   2.2641961363
H   -0.7704300363   3.9434875672   3.2536943921
H   -0.1554769219   2.3360307768   3.6924470847
H    2.1520768474  -2.5701476839   1.6965987297
H    1.6221530029  -1.0174790435   2.4010934647
H    2.7980998600  -2.0300622493   3.2555105677
H    1.2718928039   0.1968994292  -3.0731253570
*