! 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    0.0704814688  -2.9157181091  -0.0923386491
O   -0.5608576354  -3.3349860836  -1.3414356715
O   -1.2438863802  -2.1444838682   0.6528559891
O   -2.3181193082   1.3447745893   0.5896261456
O    2.6960156408  -1.9783531827   0.8949990044
O   -0.5656217642   1.6895091871  -3.0251284480
O    3.1411608227   4.2196756558  -1.8459519229
N   -3.7788372309  -0.3807353739   0.7346022244
N    0.9210243032  -1.5192802641  -0.4522106505
N   -0.0919419504  -1.9928868267   2.6228087735
N    2.6270814093   0.0221078394  -0.1495519295
N    1.0011571825   0.8384518381  -1.5980488580
N    2.8848427656   2.1189024603  -0.9913605102
C   -1.0098476134  -1.5024912065   1.8243078004
C   -1.7551470362  -0.3561173899   2.0904726228
C   -2.6535167278   0.2673535650   1.0669265007
C   -1.4931191137   0.2913511497   3.2875899296
C   -0.5421844494  -0.2270566406   4.1547938963
C    0.1407360768  -1.3663760062   3.7714043452
C   -4.2233816964  -1.6188363651   1.3344631400
C   -4.6272553600   0.1199190504  -0.3251221365
C    2.1144207549  -1.2211911774   0.1501664582
C    2.1381069753   1.0310779011  -0.9513427919
C    0.5653483309   1.8355392315  -2.3608624608
C    2.4412634582   3.1038755952  -1.7590345951
C    1.2605070362   3.0254732640  -2.4891429061
C   -1.2958486743   0.4740943736  -2.8898352867
C    4.3492765425   4.3367449064  -1.1007148457
H   -2.0279792398   1.1978283989   3.5405483092
H    0.5221838269  -0.8112571386  -1.0898923160
H    0.9063320158  -1.7954686880   4.4059241617
H   -4.0860491305  -2.4651933850   0.6591944923
H   -3.7052495888  -1.8269857423   2.2665127445
H   -5.2862301593  -1.5429080530   1.5676187637
H   -4.6822491277  -0.6031376852  -1.1418382639
H   -4.2462122805   1.0573299656  -0.7165410996
H   -5.6389625449   0.2872763453   0.0481109723
H    3.5117566766   0.2252748820   0.2970341912
H    0.9095172085   3.8363365847  -3.1105568701
H   -2.1839436261   0.5939756290  -3.5048346215
H   -1.6046902139   0.3049937123  -1.8577930936
H   -0.7295809906  -0.3838759546  -3.2548728973
H    4.1698191282   4.2697915207  -0.0274054264
H    4.7432330086   5.3221535974  -1.3357699484
H    5.0792397699   3.5807418004  -1.3905063819
H   -0.3236780610   0.2527163145   5.0979079051
*