! 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   -1.7837313905   0.6096922315   1.5478482638
O   -1.5627724583  -0.6289623335   2.2609784055
O   -2.3232905931   1.7508416860   2.2513182518
O   -1.0471976558   2.7813771777  -0.2759558654
O    5.5239227232   1.5272349054  -1.4596250687
O    3.3797373041  -1.2724888641   1.5561287859
N   -3.8685819387   0.9974371736  -0.2296212970
N   -0.3088087700   0.9907503956   0.9046910812
N   -4.4971820104   0.4218055337  -1.2374623338
N   -2.1058141269  -3.1427451557  -1.1496541191
N   -0.5236277642  -1.8777307824  -0.2953749861
N   -0.9726921277  -3.7744626638  -1.0139369554
N    1.1211897230   2.1927473121  -0.4767997960
N   -0.0210737440  -3.0484032800  -0.5097136073
N    3.3173985422   1.8701055367  -0.9683103852
N    2.2323270170   0.4360360583   0.5598166905
C   -2.8014886953   0.2649404268   0.1607162529
C   -2.7479373487  -0.8539268206  -0.6553570579
C   -3.8418315541  -0.6892918059  -1.5092329044
C   -1.8023845073  -1.9463049952  -0.6862896856
C   -4.3889548310   2.2490318609   0.2911871284
C   -0.1400443805   2.0367899246   0.0370314923
C    2.2717875847   1.4569663306  -0.2769844673
C   -0.7672460468  -5.1534021053  -1.4043083181
C    4.4343018608   1.1764526498  -0.7979886866
C    3.3613851023  -0.2458963621   0.7236581258
C    4.5266388772   0.0821954055   0.0535375297
C    5.4713713129   2.6464673848  -2.3415343781
C    2.1932417374  -1.5984701499   2.2790289963
H   -4.1607498609  -1.3340578477  -2.3121263098
H    0.4707614458   0.3267102839   1.0195862122
H   -4.8295089034   2.1091575792   1.2743070897
H   -5.1595587406   2.5777875723  -0.3970722022
H   -3.6111905323   3.0026054794   0.3372033614
H   -0.3178674768  -5.6982925223  -0.5801218678
H   -0.1170816883  -5.1983681768  -2.2734304222
H   -1.7295789912  -5.5880029748  -1.6464509898
H    5.4439356302  -0.4724639166   0.1855135354
H    6.4695571640   2.7341782374  -2.7611986406
H    5.2242665057   3.5660036008  -1.8122087973
H    4.7566079619   2.4906591046  -3.1487850420
H    1.8735020631  -0.7763949685   2.9194709489
H    2.4538682814  -2.4498000183   2.9015353946
H    1.3817134704  -1.8843552086   1.6109186516
H    1.2106343502   2.9628912101  -1.1264717554
*