! 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    1.8875369281  -0.3252949887  -1.5100599383
O    1.9122362621   1.1239738394  -1.5989283577
O    2.2837281524  -1.1197324690  -2.6528964745
O    2.8309749821   2.3197862870   1.2649770510
O    0.9086807348   1.1744208401   1.3078341531
O   -2.8166822820   2.3231458590  -0.3418491438
O    0.5945013316  -2.9252828039  -0.9525566733
N    0.3148521302  -0.6763728015  -1.1129906309
N   -1.4247727933  -2.0585688421  -0.4386637680
N   -3.5203862690  -1.5348475534   0.2630237496
N   -2.0579828249   0.1759378420  -0.4277724795
N   -4.2186462446   0.7345123414   0.3144362067
N   -5.6191804609  -0.9272301724   0.9776404697
C    2.8602676455  -0.8200834955  -0.1153355703
C    2.9528417221   0.0071097841   1.0046251852
C    3.5993014368  -1.9887809364  -0.2069000588
C    3.8033627376  -0.3602032699   2.0368849222
C    4.4280316493  -2.3529010705   0.8438015711
C    4.5297664989  -1.5405887389   1.9605675482
C    2.1063226252   1.2244650112   1.1868208319
C   -0.1147908450  -1.9468677629  -0.8476709515
C   -2.3710608089  -1.0929651984  -0.1930457891
C   -4.4276525929  -0.5783358061   0.5086441759
C   -3.0302471076   1.0389510193  -0.1483688537
C   -1.5341945273   2.7636859941  -0.8212660425
C    2.1338336117   3.5530570407   1.4799523417
C   -1.5695178225   4.2672771775  -0.9095867031
C   -6.0625006671  -2.2664371478   1.2770894601
H    3.5446840018  -2.6126761012  -1.0866476458
H   -0.3380992895   0.0980930488  -0.9123476814
H    3.8905403207   0.2672775831   2.9135804501
H    4.9989752617  -3.2682344348   0.7789375207
H    5.1804412811  -1.8194124057   2.7776917795
H   -0.7576391641   2.4383239216  -0.1283242139
H   -1.3351794692   2.3227273205  -1.7998347905
H   -6.2648085448  -0.1737506210   1.1523857573
H    1.4586784853   3.7693542596   0.6519180054
H    1.5747617530   3.5365515739   2.4140817817
H    2.8990110317   4.3209027870   1.5277638538
H   -2.3360249820   4.6143580326  -1.6021578673
H   -1.7425145690   4.7244739123   0.0644852097
H   -0.6065226499   4.6204696002  -1.2780523512
H   -6.3141562495  -2.3593363456   2.3329672348
H   -5.2836460751  -2.9837096595   1.0456495640
H   -6.9464254125  -2.5161609070   0.6917097141
H   -1.7169298285  -3.0074394769  -0.2430428689
*