! 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    1.7604994968  -0.9090732935  -1.4366789915
O    2.1835378732  -2.1867280437  -1.9604926730
O    1.7925017446   0.2568948625  -2.2894780691
O    2.2797659262   2.7835748846   1.3602726053
O    0.7907387926   1.7893865401   0.0167817004
O    0.5883586171  -2.7590357713   0.4910025889
O   -3.0634955778   1.7294041558  -1.9690731258
O   -5.8186698660  -0.5635169283   0.9759819523
N    3.6460323094  -1.3675553081   0.5319637589
N    0.1996356666  -1.0137617728  -0.9041709420
N    4.2472749288  -0.7992176167   1.5668816246
N   -1.4862786538  -1.8737571734   0.4429193467
N   -2.2465310710  -0.0515833429  -0.7862158474
N   -3.6477941405  -1.2283367392   0.7053978169
C    2.6968536022  -0.5642885981   0.0159522168
C    2.6955110560   0.6023725935   0.7677185998
C    3.6935081792   0.3850856723   1.7220257877
C    4.0743136705  -2.6981316283   0.1351432935
C    1.8158925733   1.7679045320   0.6548357513
C   -0.1801998220  -1.9362316170   0.0356995517
C    1.4975756763   3.9927776129   1.3948252497
C   -2.5001571646  -1.0038396049   0.0936972673
C    2.2625869940   5.0091904867   2.2015177386
C   -3.2538547716   0.7625951819  -1.0883941570
C   -4.6399732784  -0.4041208063   0.3983258287
C   -4.5065451468   0.6354191953  -0.5136706218
C   -1.7813325229   1.8736935607  -2.5777059048
C   -5.9935349863  -1.6227802842   1.9146133130
H    4.0140308613   1.0374987554   2.5178067681
H   -0.4637448771  -0.2637722138  -1.1436705903
H    4.7751962421  -3.0364591449   0.8897925588
H    4.5762298005  -2.6755753438  -0.8277429881
H    3.2325556507  -3.3806020868   0.1007049791
H    0.5266337750   3.7817867381   1.8464170930
H    1.3301207707   4.3483420538   0.3769205865
H    3.2259966655   5.2404187012   1.7472534686
H    1.6855242864   5.9323486079   2.2451352037
H    2.4292610028   4.6722190973   3.2245943781
H   -5.3231921268   1.2985125141  -0.7582593343
H   -1.0137064300   2.1115004313  -1.8424638013
H   -1.4986096106   0.9823077327  -3.1378840620
H   -1.8777665321   2.7062363334  -3.2688430958
H   -5.8308955252  -2.5978239939   1.4567617882
H   -5.3335139214  -1.5127201411   2.7743243060
H   -7.0257419766  -1.5518218037   2.2456547545
H   -1.7380996670  -2.5687679160   1.1335790104
*