! 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   -2.4929031518   0.8101672496  -1.0608146882
O    4.6018705864  -0.5578311937  -0.8764017673
O   -2.8851508178   0.5422712628  -2.4255536087
O   -3.0277830031   1.9615225445  -0.3607995326
O    1.2802152958   2.4582794438  -0.0709630991
O   -0.2978001008  -1.0061991899  -1.8424071126
O   -3.1664846521   1.0320293664   2.9268977812
O   -1.1683069686   1.0561277953   1.9253984461
N    3.2035652644   1.1812958805  -0.3373015254
N    1.3537860875   0.3276377078  -1.0343944770
N   -0.8384769869   1.0383906977  -1.0091903787
N    2.3203292549  -0.6154533861  -1.2955255265
C   -2.8064458048  -0.6403542724  -0.0911299548
C    3.3965879606  -0.0646031286  -0.8637125775
C   -2.7743583153  -0.5858244747   1.3033862397
C    1.8716819232   1.4590515775  -0.4303387887
C    0.0318363798   0.0384557106  -1.3438740990
C    4.7597758148  -1.9014998002  -1.3765076597
C   -3.2006955769  -1.7897869171  -0.7565863621
C    6.2125580476  -2.2839761977  -1.2361428860
C    4.2096611152   2.0453591813   0.2376027035
C   -3.1454352893  -1.7153005972   2.0194477466
C   -3.5513964809  -2.9141301925  -0.0249519518
C   -3.5227037267  -2.8760263439   1.3584642533
C   -2.2737759720   0.6002396833   2.0623294320
C    6.7130983320  -2.2967208859   0.1998603436
C   -2.7874891410   2.1301565483   3.7637405203
H   -0.5039005235   1.8554031540  -0.4945407726
H    4.4416773203  -1.9336329822  -2.4207857300
H    4.1165998566  -2.5726886820  -0.8012832883
H   -3.2435673434  -1.8173313916  -1.8354731218
H    6.3085373289  -3.2821237448  -1.6702817187
H    6.8283196929  -1.6232804362  -1.8516305519
H    3.7358020546   2.9768302159   0.5330047903
H    4.6544421362   1.5852487604   1.1173372464
H    4.9851663806   2.2656312816  -0.4921218933
H   -3.1279809505  -1.6987658528   3.1009097954
H   -3.8521220789  -3.8143812455  -0.5425317111
H   -3.8002040612  -3.7499030383   1.9320227061
H    6.6945694999  -1.3041619571   0.6507235049
H    6.1103029197  -2.9579844052   0.8252709315
H    7.7425079154  -2.6527489024   0.2445700488
H   -1.9430764334   1.8688787671   4.4025279856
H   -3.6548765365   2.3443799815   4.3814041555
H   -2.5380742931   3.0108705906   3.1710340916
*