! 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   -1.0966607170   2.0974479271  -0.2915890180
O   -1.6706032888  -1.0396485328  -2.4244739572
O   -1.7400092768   2.4513942495   0.9496990136
O   -0.4308280537   3.0922041118  -1.1004516571
O   -1.1297293363  -0.5531720149   1.0729635692
O    4.3618355732   2.0742581328  -0.4861987073
O    5.4663550605  -1.4263094296   2.3534716529
N   -2.2000329564   1.3490573883  -1.2438952587
N    0.1298617801   0.9995512554   0.0007887883
N    1.1158391589  -0.7286860294   1.2004259203
N    2.7305702106   0.6985573426   0.3287217173
N    3.2874982490  -1.0853542216   1.7673673308
C   -2.2263886952  -2.9538281285  -1.1781667967
C   -0.8956115450  -3.6127817721  -1.4367531315
C   -2.0474515983  -3.9678600348  -2.2916809653
C   -2.3860566704  -1.5386112708  -1.5700293540
C   -3.4450438968  -0.7380290295  -0.9014436280
C   -3.3194122645   0.6503878253  -0.7370731882
C   -4.6004933569  -1.3637372958  -0.4377688408
C   -4.3258352803   1.3684625403  -0.1065202296
C   -5.6037708709  -0.6453670058   0.1902552480
C   -5.4573257845   0.7218232329   0.3650842852
C   -0.0398057107  -0.1126919782   0.7785997338
C    2.4341930268  -0.3437862212   1.0861866840
C    4.0137043565   1.0386395682   0.2535116319
C    4.5627076822  -0.7343227617   1.6847354801
C    5.0047750630   0.3433404323   0.9258176020
C    3.3506830911   2.8055171648  -1.1750907300
C    5.0377068024  -2.5146045506   3.1670034106
H   -2.7667836231  -3.2866878007  -0.3034572670
H   -0.1119538111  -2.9966418449  -1.8583070739
H   -0.5663051860  -4.3246000066  -0.6916470434
H   -2.5305943436  -4.9255930169  -2.1508551319
H   -2.0715782279  -3.5910967778  -3.3063678763
H   -4.7291398426  -2.4287677874  -0.5779044592
H   -4.2373351969   2.4406569067  -0.0025960218
H   -1.7842677907   0.9270595945  -2.0717848747
H   -6.4938394959  -1.1511901727   0.5390780142
H   -6.2338956126   1.2956093936   0.8532088238
H    0.9617105749  -1.5503495095   1.7701799448
H    6.0468096830   0.6220876791   0.8679874374
H    2.6484828109   3.2728215993  -0.4834892676
H    2.8116698944   2.1792237530  -1.8868583601
H    3.8743744819   3.5859980459  -1.7208649655
H    4.5630854061  -3.2986345515   2.5767667656
H    4.3514079451  -2.1889633741   3.9489793022
H    5.9402303495  -2.9098005249   3.6260385169
H    1.0940891347   1.2992830547  -0.1965132037
*