! 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    1.8939900301  -0.1193888477  -1.4908410800
O    1.9247762072   1.3320764666  -1.4323758309
O    2.2146794988  -0.7915904981  -2.7322569784
O    1.1357425056   0.9775423553   1.4463642831
O    3.0011676083   2.1817205205   1.7090302045
O   -2.8366669242   2.4754400519  -0.5085190025
O    0.6258421913  -2.7515417328  -0.9313988532
N    0.3433636520  -0.5009519126  -1.0457310526
N   -1.3743588960  -1.8846400295  -0.3363957651
N   -3.4683903130  -1.3473461686   0.3696238197
N   -2.0327660817   0.3407951104  -0.4218404543
N   -4.1988071204   0.9144036603   0.2835648359
N   -5.5440685596  -0.7301867245   1.1054092470
C    2.9540387580  -0.7651089836  -0.2251137154
C    3.1661063679  -0.0664084530   0.9650456360
C    3.6737904228  -1.9138801996  -0.5170544443
C    4.1228488628  -0.5413929179   1.8518015855
C    4.6040967831  -2.3891941909   0.3940247774
C    4.8298718105  -1.7021190527   1.5743895985
C    2.4373666290   1.1674163373   1.3852352094
C   -0.0784739198  -1.7740911165  -0.7919627595
C   -2.3270838270  -0.9191745930  -0.1201870027
C   -4.3789036570  -0.3846029420   0.5759032006
C   -3.0217581480   1.2050228271  -0.2128891778
C   -1.6279714293   2.9079094720  -1.1546398753
C    0.3391725102   2.0637030277   1.9322890444
C   -1.5960581845   2.5775907874  -2.6277930257
C   -5.9130940640  -2.0808465129   1.4549988876
H    3.5279188875  -2.4370038585  -1.4501888399
H   -0.3299191755   0.2625430628  -0.8719381341
H    4.3085198187  -0.0094148662   2.7749793625
H    5.1581057022  -3.2893835518   0.1688109900
H    5.5623525386  -2.0621955282   2.2832466720
H   -1.6210788654   3.9856678405  -1.0063716880
H   -0.7544410073   2.5069029867  -0.6397397401
H   -6.2247734910   0.0018320254   1.2239382944
H    0.5997345348   2.3066801528   2.9616827770
H    0.4507692098   2.9522218518   1.3123588037
H   -0.6892811152   1.7181576908   1.9000097039
H   -2.4539769203   3.0033285527  -3.1474547519
H   -0.6956014889   3.0128508520  -3.0617252470
H   -1.5717118989   1.5061609939  -2.8205995699
H   -6.8570317304  -2.0425333082   1.9895072786
H   -5.1732423449  -2.5428633240   2.1050895768
H   -6.0437628446  -2.7110137245   0.5752928197
H   -1.6596505433  -2.8306600620  -0.1177903119
*