! 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    1.8420238764   0.7810516202   1.8705781103
O    1.9569276362   2.1631980081   1.4662209752
O    2.1535343300   0.3643233223   3.2162417069
O   -0.0242640367  -1.1627688557  -1.2831573976
O    0.4021682441  -1.7605249714   2.1521589868
O   -5.5170933060  -0.4307802031  -0.8557065990
O   -2.5434175257   3.1131576986  -0.4646867814
N    2.7755317671  -0.1212072696   0.8723067992
N    1.5596273371  -2.7289187060  -0.8630397916
N    0.2492484875   0.4205007366   1.5498246209
N   -1.5707264613  -1.0082802981   1.3531418636
N   -3.5316348741  -0.7318564944   0.2371487772
N   -2.0324644903   1.0784002810   0.4422226132
C    2.9118218015   0.2114484112  -0.5030805165
C    2.2056406940  -0.4685439385  -1.4935898261
C    1.1537357037  -1.4929429077  -1.1837766658
C    3.8003623301   1.2219713355  -0.8506974839
C    2.4006289536  -0.1227955685  -2.8267638320
C    3.9836737975   1.5624461001  -2.1802579209
C    3.2872949744   0.8844074503  -3.1708986110
C    0.6015343529  -3.7514823642  -0.4956371244
C    2.9445522471  -3.1287925979  -0.7314328844
C   -0.2549922843  -0.8408187120   1.7053979114
C   -2.4032960265  -0.1753875936   0.6380324376
C   -4.3654168139   0.0573195932  -0.4251796396
C   -2.8741159023   1.8532934921  -0.2330690248
C   -4.0918608420   1.3918459022  -0.7008877378
C   -5.8263820631  -1.8002965279  -0.6067356717
C   -1.2801240501   3.5897639526  -0.0059222075
H    2.8632338005  -1.0919622395   1.1537530799
H    4.3588954838   1.7303178842  -0.0770667614
H    1.8576359995  -0.6493886103  -3.6010206764
H    4.6792081854   2.3479479847  -2.4420881706
H    3.4338057263   1.1389423251  -4.2117420689
H   -0.3489180200   1.1203710142   1.0893822523
H   -0.4135633259  -3.3803212050  -0.5821680000
H    0.7689639960  -4.0764240074   0.5311461399
H    0.7115681314  -4.6172729702  -1.1494815147
H    3.2108359789  -3.2988065925   0.3144841472
H    3.1067771961  -4.0641189464  -1.2673248970
H    3.6226000104  -2.3925159911  -1.1522891522
H   -4.7789424544   2.0231989432  -1.2445030076
H   -5.1058458767  -2.4681743245  -1.0774538226
H   -6.8053006028  -1.9632054576  -1.0486672350
H   -5.8752941607  -2.0158914913   0.4599569105
H   -1.1893518194   3.5170859907   1.0778128155
H   -1.2388170045   4.6365673926  -0.2927789747
H   -0.4545305321   3.0627549818  -0.4854767883
H   -1.8988849182  -1.9603747774   1.4440993188
*