! 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   -2.0523964910  -0.8564729202   0.9991400705
O   -0.7778618685   1.6253132866   0.2040129917
O   -1.5845040746  -0.3194319721   2.2611657125
O   -2.9585919080  -1.9861933107   1.0088740794
O   -2.0498814006   3.4043777623   2.0763002141
O   -1.6709764511  -1.9906364566  -1.6998575797
O    5.0632894845  -1.7352720500  -2.4057416669
O    3.4078221971  -0.4832075377   1.5747281749
N   -0.6484607007  -1.2902900819   0.2022688892
N    0.5803944998  -1.8887826721  -1.6828937198
N    1.9941084758  -1.1554829195   0.0063271332
N    2.8137040608  -1.8343693137  -2.0929446852
N    4.3070883929  -1.1076560335  -0.4197370091
C   -2.7591484563   0.4086842909  -0.0017250338
C   -2.0452344617   1.5894875107  -0.2286952341
C   -4.0412687229   0.2265136332  -0.5060912133
C   -2.6559169621   2.5997812861  -0.9673060068
C   -0.2097861781   2.8360134596   0.6934233343
C   -4.6380005097   1.2403798728  -1.2306526551
C   -3.9385984679   2.4207044721  -1.4542386157
C   -0.6751365783   3.1251652701   2.0978523777
C   -0.6592099380  -1.7388247482  -1.0858448166
C    1.8348891271  -1.6110551945  -1.2224890745
C   -2.6845348707   3.2030520843   3.3127947321
C    4.0190884362  -1.5617461968  -1.6348738469
C    3.2590357030  -0.9246665673   0.3518625884
C    4.8677468556  -2.2129265483  -3.7367498066
C    4.7267971691  -0.2183898010   2.0532896649
H   -4.5715465238  -0.6987068198  -0.3300780826
H   -2.1349210475   3.5236588984  -1.1768292161
H    0.2493860150  -1.0184317267   0.6203296115
H   -0.4081615140   3.6771384583   0.0244853956
H    0.8677990515   2.6733645395   0.6976753000
H   -5.6364396907   1.1096032182  -1.6237879608
H   -4.3960571514   3.2163038644  -2.0277382094
H   -0.4504671340   2.2622817131   2.7369524660
H   -0.0962084657   3.9748686125   2.4881257039
H    0.5393982975  -2.2336693784  -2.6334961876
H   -3.7394632108   3.4487976814   3.1896933181
H   -2.6113367486   2.1614123955   3.6452591535
H   -2.2764783938   3.8436377672   4.1040703808
H    4.4137932336  -3.2033893758  -3.7434571790
H    5.8605017831  -2.2691031863  -4.1744753604
H    4.2535363290  -1.5283547662  -4.3208451151
H    5.3423067751  -1.1173225360   2.0450099555
H    4.6014297967   0.1233506106   3.0768656472
H    5.2152298446   0.5605577790   1.4687544959
*