! 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   -1.9579643282   0.8167464814   1.5022109399
O   -1.7854418943  -0.3429113178   2.3490339283
O   -2.6141121751   1.9905418940   2.0296331897
O   -1.1100756482   2.8122485263  -0.4531045805
O    5.2730994567   0.8815517432  -1.6805834785
O    3.1617242762  -1.1233255189   1.9330960118
N   -3.8645341886   0.9203179273  -0.5006085043
N   -0.4293706917   1.2068208848   0.9993346299
N   -4.3247471510   0.2482153374  -1.5396808100
N   -1.5976825058  -3.0397578187  -1.1032902297
N   -0.3215744948  -1.6395623686   0.0085463651
N   -0.4390410157  -3.5523807307  -0.7903937409
N    1.0452628074   2.1496695340  -0.5301581933
N    0.3346744445  -2.7432313125  -0.1303298116
N    3.1568857385   1.5290089059  -1.1035964181
N    2.0968229932   0.5171912153   0.7462738354
C   -2.7868293381   0.3075004161   0.0379064853
C   -2.5466591581  -0.8360454184  -0.7090562585
C   -3.5496556424  -0.8084866670  -1.6826083326
C   -1.5047762924  -1.8294554618  -0.5889474749
C   -4.5352853890   2.1478772328  -0.1119635941
C   -0.2245296991   2.1041353802  -0.0172906899
C    2.1454777935   1.3540731785  -0.2734253306
C   -0.0552308530  -4.9042337564  -1.1303171875
C    4.2187427793   0.7635385748  -0.8909346249
C    3.1619192152  -0.2543966892   0.9370265010
C    4.2847284467  -0.1755962862   0.1312437841
C    5.2361507617   1.8218827396  -2.7515004940
C    2.0375313069  -1.1760249701   2.8095704562
H   -3.7208668153  -1.5124247870  -2.4807629647
H    0.3315386445   0.5406570341   1.2016006289
H   -3.8353771967   2.9751094963  -0.0753622407
H   -5.0303424929   2.0363807274   0.8480556744
H   -5.2818552675   2.3495831641  -0.8712426255
H   -0.7342061145  -5.6068588096  -0.6563396039
H    0.9534807033  -5.0717863625  -0.7709031840
H   -0.0865071916  -5.0330647966  -2.2080097771
H    5.1532797693  -0.7975880193   0.2890983015
H    6.1965275338   1.7329628831  -3.2511657376
H    5.1144522347   2.8420333622  -2.3893210624
H    4.4415775815   1.5935674700  -3.4608589066
H    1.1259550959  -1.4576332864   2.2839248132
H    1.8873112232  -0.2283880123   3.3267628709
H    2.2729469871  -1.9437200910   3.5411204600
H    1.1566018762   2.7986786357  -1.2981590977
*