! 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   -2.1929729009  -0.4416291186   0.0173666135
O   -0.5767103320  -0.6678079615  -0.1843639998
O   -2.6558114138   0.4317472151  -1.0313101102
O   -2.4379150789  -0.1279623339   1.4020268616
N    2.0575089009   2.3779809683   0.0588563605
N   -0.1341067514   1.5214525757   0.2996512674
N   -2.7039280654  -1.9577875160  -0.2820223675
N    0.3444140079   3.7076109877   0.7992507811
C    2.0764159386  -1.2878949319  -0.8762496588
C    2.3704549614  -2.2031503317   0.3137944920
C    1.6244274336   0.0804487914  -0.4601812462
C    2.8387537077  -3.5879880280  -0.1108801302
C    2.4777849957   1.1828562199  -0.3381323507
C    0.3139483084   0.3633931503  -0.1050431441
C    3.0892224517  -4.5087838708   1.0731256338
C    0.7631786074   2.5068296168   0.3650404188
C    3.9305165910   1.0549209353  -0.6663152254
C   -1.0456470721   4.0426920470   1.0215173803
C   -2.5775323953  -2.4309038275  -1.6601017197
C   -2.3527122934  -2.9743397309   0.7091788988
C   -1.8535836979   4.2456927068  -0.2490741835
H    2.9712207100  -1.2060617582  -1.4966173928
H    1.3210057003  -1.7565742604  -1.5120313798
H    1.4717463893  -2.2970587304   0.9313718124
H    3.1300945740  -1.7387141612   0.9511019824
H    2.0900103399  -4.0365576153  -0.7710022065
H    3.7523866240  -3.4956640068  -0.7055907649
H    3.4311859840  -5.4930989901   0.7510220565
H    3.8495402898  -4.0993790741   1.7408818159
H    2.1806265344  -4.6530391648   1.6607036919
H    4.3973046192   0.2494563123  -0.0976073659
H    4.4573907118   1.9801415588  -0.4471163058
H    4.0749889200   0.8230087355  -1.7229792048
H    1.0078893338   4.4609886221   0.7289269433
H   -1.5057743924   3.2663043174   1.6319523460
H   -1.0564577286   4.9541595072   1.6174550327
H   -1.5581159697  -2.7390542470  -1.9018256675
H   -2.9025317268  -1.6754522450  -2.3683006167
H   -3.2331208787  -3.2908418733  -1.7738940296
H   -2.5197006619  -2.6158155988   1.7198451425
H   -3.0082164417  -3.8274517482   0.5511506490
H   -1.3183673502  -3.3112395985   0.6106548982
H   -1.8960845142   3.3328243932  -0.8421856131
H   -1.4332103728   5.0408163059  -0.8655768485
H   -2.8774624751   4.5255214865   0.0025552731
*