! 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    1.4017478145   0.0347988980   1.8185877120
S    3.6516666668  -1.5999257754  -1.3729981991
O    1.8075374108   1.3642042612   2.2205504705
O    1.5180200872  -1.0614797333   2.7516918101
O   -5.1490600432  -1.2269171862  -1.0018139436
O    2.7278274462   2.7273323169  -1.5097192019
O   -0.5053309620  -1.9493792012   0.7187441159
O   -2.3420667760   1.8257488831   0.8944773408
O    0.8528661063   2.2535851458  -0.3933006941
N   -0.2089807496   0.2017953059   1.3974540914
N   -2.1924171895  -0.4614733020   0.4250948859
N   -4.0172781254   0.5562786805  -0.0972153666
N   -3.0022188864  -1.4166148738  -0.1433321562
C    2.2273777733  -0.3863659539   0.3277585685
C    2.7983730926  -1.6142282927   0.1164249717
C    2.4937634721   0.5655518077  -0.7142832356
C    3.2651990672   0.0264581066  -1.6952485658
C   -0.9195420310  -0.8268426571   0.8472778327
C    2.8245959139  -2.8642723475   0.9274419198
C   -2.7944301470   0.7830144821   0.4645872130
C   -4.0682946125  -0.7653117206  -0.4354069651
C    1.9267018775   1.9272986823  -0.8307519735
C   -5.0513390722   1.5460859224  -0.2998305165
C   -5.1487812788  -2.6165442753  -1.3455177403
C    2.2564532713   4.0498049166  -1.7773221015
H   -0.5751988273   1.1540976911   1.3604431320
H    3.6000127324   0.4968616451  -2.6070971032
H    3.2758366373  -3.6776229132   0.3611977602
H    3.4117587909  -2.7318852284   1.8351298045
H    1.8219449575  -3.1735467135   1.2110355484
H   -5.9649795071   1.2536889083   0.2125345671
H   -5.2522917972   1.6803550805  -1.3603692092
H   -4.7093388873   2.4906508046   0.1127147832
H   -4.3532338360  -2.8430499573  -2.0552327632
H   -6.1131074769  -2.8086725437  -1.8055731788
H   -5.0362607921  -3.2388195189  -0.4578824802
H    3.0528399464   4.5422968463  -2.3277326841
H    2.0641324866   4.5974735923  -0.8550580236
H    1.3526089580   4.0342179683  -2.3863648647
*