! 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    1.7087062704  -0.8425656959   1.5479319182
O    1.7099234048   0.3786894163   2.3205783452
O    2.0995149793  -2.0816956239   2.1797512082
O    2.2486838061   2.5536432658  -1.6233059200
O    0.7851324787   1.6968514224  -0.1580023315
O    0.6347219876  -2.7878445769  -0.3432726833
O   -3.0808692412   1.8503811354   1.6840422373
O   -5.6943242702  -0.5205807197  -1.3292784143
N    3.7048652850  -1.4292635794  -0.2667993309
N    0.1749834114  -0.9837407725   0.9531832121
N    4.3471674408  -0.9497203969  -1.3223259033
N   -1.4263753698  -1.8758562702  -0.4716670267
N   -2.2304693656   0.0069328898   0.6292872419
N   -3.5562408631  -1.2076882456  -0.8994972999
C    2.7123215402  -0.6055771996   0.1178315153
C    2.7238946397   0.4808252903  -0.7465552238
C    3.7747340702   0.1967926334  -1.6237980765
C    4.1277759555  -2.7120694026   0.2699683327
C    1.8123320446   1.6263048296  -0.7879130956
C   -0.1516675894  -1.9391155265   0.0264008845
C    1.4488565702   3.7374052757  -1.8087826061
C   -2.4451635664  -0.9767581357  -0.2260797970
C    1.6391711880   4.7371727186  -0.6930020322
C   -3.2383726319   0.8497423610   0.8352493783
C   -4.5506695343  -0.3568350249  -0.6863076909
C   -4.4555839815   0.7171815425   0.1902839194
C   -1.8290851161   2.0033988729   2.3515741627
C   -5.8275225869  -1.6064166267  -2.2441478494
H    4.1239657321   0.7762471585  -2.4627127052
H   -0.4964001215  -0.2174290620   1.1100448639
H    4.5290779983  -2.6037918702   1.2727058418
H    4.9096316304  -3.0795479067  -0.3847453498
H    3.3040196945  -3.4179582795   0.2714443442
H    0.3999749478   3.4630287371  -1.9262842791
H    1.7950747528   4.1484050017  -2.7547069109
H    1.2603966679   4.3730369091   0.2608295804
H    2.6890174048   5.0043550794  -0.5733656222
H    1.0918889406   5.6467699871  -0.9417841686
H   -5.2741522596   1.4017869077   0.3563517482
H   -1.9445474698   2.8706469583   2.9954380615
H   -1.5932545809   1.1364236405   2.9689881710
H   -1.0199004303   2.1902596758   1.6467482218
H   -6.8339541793  -1.5279386289  -2.6454042259
H   -5.1102166737  -1.5357025197  -3.0610267033
H   -5.7147835346  -2.5690203272  -1.7466564036
H   -1.6441422453  -2.5981231021  -1.1457469642
*