! 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   -1.7325797349  -0.4722097816  -1.9647662579
S   -3.6789200600   1.3864483577   1.3598452834
O   -2.4178051154  -1.6283731819  -2.4985401986
O   -1.3550976327   0.6058188266  -2.8497597795
O   -1.1853465886   2.6542312539   1.4632315099
O   -1.2630314323  -2.5140144858   0.1201395168
O   -0.2335631187   1.8376651559  -0.3929123104
O    5.1268604476  -1.0315275543   1.8533349263
N   -0.3207761200  -0.9526711452  -1.2382064138
N    0.9066243503  -1.9828494072   0.4458685204
N    2.1754368424  -0.3897762899  -0.6705590025
N    3.0165778810  -1.5529752000   1.1876852676
N    4.3373016076   0.0709070922   0.0973955750
C   -2.7301663188   0.1328895398  -0.6361275612
C   -2.3960945081   1.1225629362   0.2581054583
C   -4.0205596078  -0.4018421459  -0.4254567390
C   -4.6472591230   0.2003537406   0.6237903127
C   -0.3016431132  -1.8617764065  -0.2153471818
C   -1.1513312745   1.8953398326   0.3827328828
C    2.0690418479  -1.2771557867   0.3022278560
C    3.3334780263   0.2696162319  -0.7321329197
C    4.1215364953  -0.8506709978   1.0338960203
C    3.4758696844   1.2718393299  -1.8183667037
C   -0.0348332415   3.4554605249   1.7448542740
C    4.9916238843  -1.9727871331   2.9167587187
H   -4.4641294318  -1.1896510348  -1.0138849570
H    0.5292813653  -0.3860027678  -1.3931237177
H   -5.6378939671  -0.0084544459   0.9987997502
H    2.6017702831   1.9217752357  -1.8515286255
H    4.3728618738   1.8714843942  -1.6907229512
H    3.5313396593   0.7629164132  -2.7825341488
H    0.1365628556   4.1917713764   0.9603757980
H   -0.2520277827   3.9652958474   2.6785497944
H    0.8545110432   2.8379838517   1.8680014271
H    4.8145071815  -2.9801433983   2.5414474587
H    4.1869763991  -1.6932800465   3.5963846051
H    5.9378134150  -1.9482451319   3.4499123229
H    0.8968593382  -2.6560394072   1.2019915341
*