! 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    1.8075341592  -0.9164772736  -1.4808598420
O    2.2725160097  -2.1813004396  -2.0020212796
O    1.8436987824   0.2545069433  -2.3270893093
O    2.0647254923   2.7030386368   1.4746635522
O    0.7362108956   1.7457561028  -0.0498536108
O    0.6309431618  -2.7742108628   0.4337507169
O   -2.9914525065   1.7105990317  -2.0559486770
O   -5.6860536863  -0.3758722891   1.0935482145
N    3.6379213406  -1.3545427682   0.5397822485
N    0.2338536118  -1.0580296361  -0.9963605460
N    4.1793985415  -0.7968373681   1.6134718478
N   -1.4390704247  -1.8761867245   0.3917914960
N   -2.1912591356  -0.0662205887  -0.8573804109
N   -3.5597791445  -1.1383822902   0.7391652326
C    2.6844001201  -0.5673940899   0.0080250215
C    2.6135430506   0.5767664250   0.7910967614
C    3.5797092227   0.3631916211   1.7789983605
C    4.1150069782  -2.6666031074   0.1325752866
C    1.7034283621   1.7179015423   0.6728411124
C   -0.1388347570  -1.9579850468  -0.0312666155
C    1.2367303628   3.8818283517   1.5074734369
C   -2.4359522643  -0.9784154690   0.0663953487
C    1.8829529596   4.8709096467   2.4408725129
C   -3.1777097261   0.7811205775  -1.1349537964
C   -4.5320792254  -0.2829752107   0.4548076319
C   -4.4029910492   0.7239921495  -0.4941026460
C   -1.7391782314   1.7719207475  -2.7380319635
C   -5.8572916175  -1.3975100074   2.0741710517
H    3.8489882870   1.0031007024   2.6032502884
H   -0.4365328297  -0.3157577734  -1.2457852597
H    4.8132262130  -2.9919458250   0.8951808689
H    4.6311048014  -2.6156999915  -0.8212386180
H    3.2946715042  -3.3736841880   0.0765609852
H    0.2373022645   3.6115466595   1.8527313077
H    1.1500018573   4.2941308123   0.5012614231
H    2.8735573868   5.1646424246   2.0944924900
H    1.2663587045   5.7681363713   2.4836867712
H    1.9673726433   4.4772531623   3.4532485205
H   -5.2034353590   1.4137654745  -0.7168315817
H   -0.9208120099   1.9940417456  -2.0543777786
H   -1.5315981735   0.8500839740  -3.2815574718
H   -1.8337724986   2.5865190486  -3.4502953916
H   -6.8629266913  -1.2628545045   2.4621639333
H   -5.7724177945  -2.3921549252   1.6380552110
H   -5.1423741797  -1.2981706190   2.8899305391
H   -1.6831949878  -2.5482240934   1.1076901994
*