! 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   -2.0845240925   0.7602124184   1.6773962661
O    4.8236703327  -0.2702164985  -0.1927886029
O   -2.8340192214   1.8764135665   1.1326806468
O   -2.1165192603   0.4952517365   3.0985849754
O    1.2380300699   2.5418335982  -0.2577989643
O    0.3155425723  -0.9260433502   1.9200556651
O   -3.7036745891   0.9350074134  -1.9959302157
O   -1.5117090236   1.0228408459  -1.5546371072
N    3.2324413881   1.3610424118  -0.4383094262
N    1.6470218809   0.4427254853   0.6921613679
N   -0.5065150596   1.0741108268   1.2245639909
N    2.6973850980  -0.4454055124   0.7368587301
C   -2.5481316134  -0.7138918586   0.8127835001
C    3.6129242285   0.1438261167   0.0548692147
C   -2.8457160862  -0.6716645960  -0.5506137558
C    1.9493143657   1.5791539631  -0.0368729817
C    0.4620747713   0.1153853561   1.3316382146
C    5.1865573270  -1.6023872074   0.2351535744
C   -2.7158106301  -1.8751332603   1.5495487251
C    4.6316587111  -2.6719094260  -0.6799698527
C    4.0388279264   2.2635038193  -1.2320737327
C   -3.3125852897  -1.8251478022  -1.1638926430
C   -3.1671102311  -3.0232822676   0.9163540947
C   -3.4621617959  -2.9976453791  -0.4358530280
C   -2.6015766296   0.5313111550  -1.4020472160
C    5.0581414312  -2.5155574849  -2.1311030863
C   -3.5965804115   2.0445706057  -2.8971813570
H   -0.3555892723   1.8829632198   0.6180767395
H    4.8707262624  -1.7507819884   1.2688531438
H    6.2747085547  -1.5977866339   0.2101454000
H   -2.5065236490  -1.8953695189   2.6087631519
H    4.9970283527  -3.6234609977  -0.2857752370
H    3.5433389832  -2.7114562075  -0.6044375147
H    4.3311379589   1.7929335998  -2.1673253268
H    3.4487719536   3.1461078523  -1.4572683424
H    4.9249821441   2.5674939741  -0.6813112340
H   -3.5463107896  -1.8183863179  -2.2198305711
H   -3.2912480957  -3.9324489884   1.4872628544
H   -3.8169283333  -3.8904446177  -0.9315745197
H    6.1450018335  -2.4877468122  -2.2261769909
H    4.6970972533  -3.3518754508  -2.7294134551
H    4.6614840707  -1.6039933633  -2.5793847984
H   -3.2398348296   2.9352334818  -2.3817125890
H   -4.6008818630   2.2197956349  -3.2691410321
H   -2.9352242006   1.8127108262  -3.7307858622
*