! 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    1.5481569671   1.3968365851  -1.6065414742
O    1.9136207657  -0.0318134476  -2.2581572923
O    0.8250046203  -1.9804604746  -0.8544521327
O    2.7440527236   1.9978726930  -1.0885061482
O    0.7478478522   2.0222268045  -2.6227235798
O   -4.3959995628   0.4345993551   3.5311764486
O   -3.8007127692   1.5456092895  -0.9342348371
O    1.9887507929   0.4156854343   1.2321566398
N    0.5033634612   1.0603118298  -0.3819888499
N   -0.2089190551   0.4438345557   1.7335492894
N   -2.2965198036   0.4448104515   2.6372506906
N   -2.0026490239   0.9969397587   0.3635474239
C    2.7556566448  -0.9095978042  -1.5860809750
C    2.1642229810  -1.9537242381  -0.8688479217
C    4.1234502281  -0.7760628062  -1.6875357525
C    2.9986364985  -2.8680027656  -0.2354862770
C    4.9471259900  -1.6973317687  -1.0536530064
C    4.3786226099  -2.7326738148  -0.3310636465
C    0.1591139959  -2.9982040929  -0.1159479103
C    0.8552381361   0.6273636671   0.8769299375
C   -1.5612160805   0.6467365685   1.5608351570
C   -1.3206980963  -2.8608794282  -0.3715465842
C   -3.6025113298   0.6240320511   2.4946882370
C   -3.3138449130   1.1842351258   0.2366002305
C   -4.1894310836   1.0083003288   1.2941078943
C   -3.8276735924   0.0169740089   4.7692682481
C   -2.9072280385   1.7304445372  -2.0295022306
H    4.5447746552   0.0356665249  -2.2659751971
H    2.5901403256  -3.6892323490   0.3372095383
H    6.0215211952  -1.6014673440  -1.1281387281
H    5.0105721089  -3.4555785217   0.1678881727
H    0.3836528036  -2.8951775871   0.9509498661
H    0.5021700845  -3.9877647050  -0.4341740464
H   -0.5084842285   1.1316805707  -0.5801013299
H    0.0601778138   0.1530891560   2.6646098426
H   -1.6858897673  -1.8652879307  -0.1191407128
H   -1.5655499275  -3.0575640773  -1.4154741243
H   -1.8626617766  -3.5802319660   0.2419648448
H   -5.2547239040   1.1554194349   1.1922209211
H   -3.1121864612   0.7442496807   5.1528738670
H   -4.6616604888  -0.0634945423   5.4616004317
H   -3.3408059011  -0.9545269428   4.6809998110
H   -2.1847692386   2.5231128690  -1.8318697333
H   -2.3886886255   0.8059506210  -2.2870822815
H   -3.5297460818   2.0267039898  -2.8695444616
*