! 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   -2.2963236828  -1.5491131271  -0.1760667718
O   -1.6318476234   1.0027226150   1.0964021878
O   -2.0778902800  -2.0147097654   1.1818847499
O   -2.8658890557  -2.4644861716  -1.1456991216
O    1.1189450245   1.9877947243   1.2549323611
O   -1.4288332088  -0.0456746413  -2.5811084952
O    2.9599711970  -1.9139128934   1.5084470182
O    5.1634260401   0.6488324610  -1.4574586126
N   -0.7756786975  -1.0975359940  -0.6801736959
N    0.7429864598   0.0862172428  -1.9808736411
N    2.9812657749   0.3856620581  -1.7159401428
N    1.7922225466  -0.9442909234  -0.1830983045
N    4.1154279943  -0.6895949711   0.0572583653
C   -3.2630555674  -0.0790855908  -0.1791048496
C   -2.8393367549   1.0540165526   0.5306755488
C   -4.4875552861  -0.1050904589  -0.8325553053
C   -3.6875703614   2.1581676582   0.5760802104
C   -1.1885869296   2.1166727166   1.8649902488
C   -5.3206869423   0.9977022835  -0.7774654843
C   -4.9131799234   2.1194334649  -0.0704307544
C    0.2184382825   1.8726003553   2.3298921085
C   -0.5564587580  -0.3436429601  -1.7938834462
C    1.8745024153  -0.1664032277  -1.2579575768
C    2.4542278316   1.9935785055   1.6981285819
C    2.9389643792  -1.1649438223   0.4330312086
C    4.0664311583   0.0883316081  -1.0088424978
C    1.7310187431  -2.4584359241   1.9955321138
C    6.3940148887   0.4219149230  -0.7685068739
H   -4.7947189779  -0.9840216706  -1.3813565244
H   -3.4072777671   3.0538428732   1.1116906051
H    0.0085972134  -1.2384981154  -0.0322152560
H   -1.8319698204   2.2446216587   2.7391116519
H   -1.2279077857   3.0353569695   1.2726785457
H   -6.2762771074   0.9786138560  -1.2815098499
H   -5.5550141129   2.9883660183  -0.0191823695
H    0.4315302770   2.6248068332   3.0997004407
H    0.2971477271   0.8912673022   2.8172031567
H    0.8749754848   0.6587987726  -2.8051715216
H    3.1013676501   2.1299015874   0.8322380248
H    2.6504306974   2.8187591474   2.3934689025
H    2.7299669029   1.0638556259   2.2092432668
H    1.2645905055  -3.1125916451   1.2600870179
H    1.0366843428  -1.6709297319   2.2904833834
H    1.9965238070  -3.0406226530   2.8726841184
H    6.3442872763   0.7691345959   0.2626159661
H    7.1387002362   1.0003345346  -1.3068123284
H    6.6720315948  -0.6308070317  -0.7861131611
*