! 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   -2.1864544873  -1.4927211791  -0.2406478689
O   -1.0485657236   0.9753528563   0.7968433556
O   -1.9333463790  -1.8961617128   1.1293126534
O   -2.9532345614  -2.3656149250  -1.1036280922
O   -0.1884115244   1.3933611029   3.6477736573
O   -1.3032598113  -0.5438590142  -2.9217278135
O    2.9853205930  -1.2236211413   1.6317211513
O    5.2759832849   0.3726652359  -1.8869594839
N   -0.6584129669  -1.2937576252  -0.8759301776
N    0.8805746332  -0.3960529818  -2.3687852725
N    3.1073035455  -0.0021718787  -2.1317841225
N    1.8731422331  -0.8382874618  -0.3135488273
N    4.1753768321  -0.4438121184  -0.0729766472
C   -2.9174755045   0.1108497190  -0.2910485931
C   -2.2613049938   1.2063770819   0.2903850731
C   -4.1646435243   0.2480913631  -0.8834068172
C   -2.8985556205   2.4444844374   0.2671090935
C   -0.2438988035   2.0399142572   1.2918131416
C   -4.7889348068   1.4828242643  -0.8941340596
C   -4.1491822141   2.5699100159  -0.3180988061
C   -0.5284819940   2.4041350127   2.7336642324
C   -0.4349905901  -0.7374347576  -2.1032079720
C    1.9894339435  -0.4173441764  -1.5702993093
C   -1.2185374650   0.4789765633   3.9491369614
C    2.9963565804  -0.8289452019   0.3844440583
C    4.1653181274  -0.0403469033  -1.3300692496
C    1.7504751833  -1.6366974785   2.2205518178
C    6.4763644283   0.3761149120  -1.1139977909
H   -4.6480850112  -0.6049106522  -1.3385389319
H   -2.4362830167   3.3210087992   0.6985401006
H    0.1260254950  -1.3049330808  -0.2127460566
H   -0.3305496162   2.9256920847   0.6560503926
H    0.7825114035   1.6836762847   1.1996662938
H   -5.7616417322   1.5932685709  -1.3520726365
H   -4.6259010741   3.5412361809  -0.3223674971
H    0.0971928086   3.2728861449   2.9598474754
H   -1.5701283622   2.7249823134   2.8669387058
H    1.0344160709  -0.0387450153  -3.3034579641
H   -1.4506795876  -0.2027499080   3.1274317598
H   -0.8866738863  -0.1178883426   4.7993455304
H   -2.1440254398   0.9907012398   4.2393174670
H    1.0381875333  -0.8127307894   2.2670685815
H    1.9990126851  -1.9446710510   3.2321380434
H    1.3135675396  -2.4811048576   1.6881508480
H    6.7451338848  -0.6282380482  -0.7884275915
H    6.3902254881   1.0274513369  -0.2448992319
H    7.2475992799   0.7592444653  -1.7763058887
*