! 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   -1.4815786096   2.5962138036  -0.2769120993
O   -2.1135475811  -0.8525308923   0.9118916619
O   -1.7153371605   3.1286502332   1.0448631962
O   -1.4531515906   3.4485619710  -1.4366656055
O    0.5164713431   1.5765364424  -2.3725000562
O    1.0897599235   0.0852503877   3.7016762338
O    4.3888972431  -2.3740331616   1.5555670681
N   -2.6290248606   1.4255365440  -0.5009710591
N   -0.0172290037   1.8067263867  -0.1550052965
N    1.7164106698   0.4322850228  -0.8502466367
N    1.3964408711   0.2934728563   1.4461211812
N    3.0538500810  -0.9707946785   0.3411683272
C   -0.6541187329  -2.4372302874  -0.0373931819
C   -1.1629996187  -3.7044471538   0.6302110827
C   -0.1362496285  -2.8792651725   1.3025490329
C   -1.5980013264  -1.3025364808  -0.1016487035
C   -1.9422399919  -0.7495207077  -1.4394944673
C   -2.4651422722   0.5465600637  -1.6024383514
C   -1.8022733216  -1.5515198758  -2.5728599782
C   -2.8192710703   1.0057734994  -2.8612208813
C   -2.1595748423  -1.0907689616  -3.8279247027
C   -2.6657462258   0.1918882370  -3.9710274731
C    0.7052349289   1.2985475303  -1.2101682982
C    2.0608180404  -0.1014018829   0.3733353505
C    1.7455499946  -0.2555861589   2.6055166442
C    3.4026200395  -1.4952184759   1.5079204580
C    2.7750578828  -1.1735816848   2.7062102070
C   -0.0050878462   0.9938977671   3.5959869005
C    5.0578887725  -2.7347153527   0.3493693639
H    0.0003736362  -2.5801135335  -0.8862058357
H   -2.1740715553  -3.6832641622   1.0157215082
H   -0.8709355954  -4.6381308491   0.1694339291
H    0.8805846537  -3.2471244835   1.3219791990
H   -0.4315895530  -2.3028552887   2.1691099801
H   -1.4306258650  -2.5623607923  -2.4765720134
H   -3.2348549675   1.9976571137  -2.9678794581
H   -2.7952631695   0.9249819395   0.3715583538
H   -2.0520734495  -1.7356695429  -4.6889191002
H   -2.9575660388   0.5569405617  -4.9461936457
H    2.2640221033   0.0967476717  -1.6316184595
H    3.0639246493  -1.6173607627   3.6474023574
H   -0.3942657168   1.1038629134   4.6040609330
H   -0.7941033321   0.5961193107   2.9570287329
H    0.3150436275   1.9710262196   3.2340440527
H    4.3803585490  -3.2044687133  -0.3628852923
H    5.8205366909  -3.4509797518   0.6416687296
H    5.5354718796  -1.8751632266  -0.1193414205
H    0.2290723621   1.4272246686   0.7751909773
*