! 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   -1.5762296713   2.1338767756   0.0436431508
S    2.1617544770  -2.3119875625  -0.9918405223
O   -2.3384392143   1.9446666001  -1.1743452387
O   -1.9957160050   3.1098374012   1.0262492345
O   -1.1409549201   4.9665408230  -0.9211853617
O    1.1452107558  -1.9622199492  -1.9764568395
O    1.8054053188  -3.1347081847   0.1537752485
O    0.2210748632   5.7958604469   0.6516912147
O   -0.3984554125   1.2340764713   2.6128632355
O   -0.6378074087  -5.5108877293   1.8790160926
O   -2.0899067938  -2.9494088551  -1.7090539076
N    2.7473867504  -0.9048226801  -0.3848546705
N   -1.5564150745   0.6275704373   0.7464806514
N   -0.7180898839  -0.9635700933   2.2151166426
N   -0.7085601204  -3.2340247515   2.0686700239
N   -1.4557819320  -1.9414683547   0.2424690386
C    0.1382506668   2.4057028312  -0.3600027689
C    2.2659157261   1.4337678334  -0.9171449995
C    3.0881467057   0.2157726404  -1.2464704785
C    0.9075558477   1.2986525646  -0.6633117504
C    0.6955396389   3.6831601176  -0.3354521426
C    2.8338069456   2.6974888268  -0.8580790332
C    2.0570271750   3.8101029875  -0.5696940444
C   -0.0968086928   4.9247413364  -0.1178541986
C    3.4943114021  -3.1108076925  -1.8525524861
C   -0.8567874576   0.3649757804   1.9026840331
C   -0.9759878490  -2.0942227166   1.4637155947
C   -2.0517041716   6.0596657238  -0.7652829000
C   -0.8982994944  -4.3281073907   1.3457424035
C   -1.6319014372  -3.0477897300  -0.4729159325
C   -1.3687413998  -4.3050748498   0.0387493999
C   -0.1620447039  -5.5756471291   3.2211089150
C   -2.3525298130  -1.6556310219  -2.2467206229
H    4.1495318897   0.4406287978  -1.1509458258
H    2.9259787895  -0.0448565564  -2.2940620881
H    0.4727501511   0.3083619824  -0.6831732069
H    3.8942529016   2.8238427002  -1.0333792288
H    2.5163188339   4.7888650803  -0.5398769396
H    3.3433803594  -1.0274968896   0.4240266288
H   -1.7874501003  -0.1884573814   0.1570172509
H    4.3043063316  -3.3081259040  -1.1543119273
H    3.8445687006  -2.4721897683  -2.6605208240
H    3.1230032728  -4.0480892878  -2.2643092824
H   -2.4521481789   6.0978462218   0.2468460182
H   -2.8590469477   5.8751907679  -1.4666918733
H   -1.5726641111   7.0075909066  -1.0056355406
H   -1.5142451977  -5.2058035900  -0.5389875694
H   -0.0184868440  -6.6320204987   3.4301051618
H   -0.8859040240  -5.1675443038   3.9256855981
H    0.7879521959  -5.0555294949   3.3388065649
H   -2.6972820436  -1.8243865091  -3.2629398494
H   -3.1373584283  -1.1405530400  -1.6923069752
H   -1.4524848390  -1.0424842921  -2.2776977472
H   -0.2770241000  -1.1352134964   3.1090608272
*