! 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    1.8185635896   0.1439360162   1.5849874255
O    2.1564028141  -0.3199674213   2.9118976759
O    1.8504564027   1.5627655131   1.2813964648
O    2.8406120467   1.8735339005  -1.8772172231
O    0.9204824362   0.7800340014  -1.5329582521
O   -2.8435950323   2.3981280712  -0.3857345840
O    0.5439137305  -2.5310467800   1.6094862569
N    0.2631790432  -0.3101720599   1.2213588741
N   -1.4272464136  -1.8304276556   0.7615339238
N   -3.4839532736  -1.5088132375  -0.1410247637
N   -2.0606462971   0.3343393422   0.1974310234
N   -4.1980533353   0.6778233309  -0.7167939879
N   -5.5509330838  -1.1152858685  -1.0643580387
C    2.8469658631  -0.7053624467   0.4157503812
C    2.9728618941  -0.2299911768  -0.8902251833
C    3.5933537946  -1.7844231391   0.8611506612
C    3.8679211175  -0.8581872837  -1.7443537309
C    4.4664977861  -2.4150956838  -0.0124416390
C    4.6036303578  -1.9520004911  -1.3100181473
C    2.1181296320   0.8631248990  -1.4444250268
C   -0.1493369392  -1.6136867602   1.2302164699
C   -2.3572833469  -0.9586170574   0.2516625878
C   -4.3860423546  -0.6478540133  -0.6303865650
C   -3.0308538373   1.1003812716  -0.2940738238
C   -1.5955361697   2.9855412575   0.0161958150
C    2.1426618992   2.9634245354  -2.4873200683
C   -1.4813487360   3.1603449505   1.5124605989
C   -5.9605402386  -2.4964214806  -1.0893476946
H    3.5075484712  -2.1334898812   1.8798208016
H   -0.3668978202   0.3829306735   0.7897324082
H    3.9827087824  -0.5055433506  -2.7608004926
H    5.0431737548  -3.2632000558   0.3298437035
H    5.2889247938  -2.4381897290  -1.9910438448
H   -0.7635578193   2.4107800723  -0.3917423913
H   -1.5926531459   3.9570287540  -0.4760234816
H   -6.1923698053  -0.4277330620  -1.4272251937
H    1.5985375460   2.6408118661  -3.3745579343
H    1.4518565484   3.4313673202  -1.7858378072
H    2.9056275049   3.6818268309  -2.7719833967
H   -1.4585697693   2.2132047208   2.0501102294
H   -0.5543303741   3.6899479625   1.7343756263
H   -2.3055740818   3.7575274632   1.9031564906
H   -5.1896888915  -3.1247097961  -0.6555447327
H   -6.1396375355  -2.8263913357  -2.1131843659
H   -6.8794100447  -2.6328563083  -0.5191207947
H   -1.7169635792  -2.7998446350   0.7785831838
*