! 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 "WATER"
end
*xyz 0 1
S   -1.8645747822  -1.0745275016  -1.0356403497
O   -0.4362196278  -1.1037516445  -0.2239298609
O   -1.8989852660  -2.3912332158  -1.6229357418
O   -1.8955031507   0.0950028861  -1.8780945417
N    1.9482598949   2.1313289195   0.1725722478
N   -0.1672144845   1.0938640718   0.3501633973
N   -3.0377927709  -0.9853276747   0.0901459069
N    0.1331429484   3.2915737932   0.9538195024
C    2.2616127075  -1.4797945677  -0.9275612329
C    2.4381264818  -2.5244082072   0.1793380624
C    1.7094179539  -0.1687214421  -0.4448397367
C    3.4263848684  -2.1267483816   1.2671350171
C    2.4718093669   0.9957740777  -0.2684882578
C    0.3756386818  -0.0025878796  -0.1087712275
C    3.5296358006  -3.1762532913   2.3636235733
C    0.6456472628   2.1430893385   0.4692130752
C    3.9290225493   1.0192872961  -0.6015213017
C   -1.2896263303   3.5454598750   1.0414206952
C   -3.0948036233  -2.1026894810   1.0352451653
C   -3.2916472802   0.3115282178   0.7181806462
C   -1.9639376091   3.7584509481  -0.3036095124
H    3.2222925258  -1.3150824940  -1.4181654271
H    1.6067127034  -1.8916093246  -1.6991917788
H    2.7712933300  -3.4581163905  -0.2829122202
H    1.4688705673  -2.7440526153   0.6359311654
H    4.4133363092  -1.9653517278   0.8225482502
H    3.1283196502  -1.1713710647   1.7094652802
H    4.2407342538  -2.8811902739   3.1361685892
H    2.5646769486  -3.3357872724   2.8490785249
H    3.8582574502  -4.1379701064   1.9645226645
H    4.3530987898   1.9982007063  -0.3915100544
H    4.0950943739   0.7950079730  -1.6563963265
H    4.4829348537   0.2755815176  -0.0280259401
H    0.7324820135   4.0969461109   0.8724002454
H   -1.7648160811   2.7244481273   1.5767069333
H   -1.4148154462   4.4303587796   1.6635534201
H   -3.0335658767  -3.0578417744   0.5210775621
H   -4.0598335917  -2.0586870116   1.5343081194
H   -2.3106761902  -2.0456708268   1.7931646406
H   -4.2844823574   0.2621708455   1.1604275353
H   -2.5677864448   0.5407808554   1.4995580036
H   -3.2938217465   1.1099077647  -0.0174751680
H   -1.8645578072   2.8814621071  -0.9435257155
H   -1.5337050719   4.6129141035  -0.8277863513
H   -3.0282324606   3.9541086205  -0.1653657382
*