! 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    2.7091308887   1.2193497852  -0.8036983060
O    2.7824159375   0.2385312172   0.4828343035
O    1.0951105142  -1.7727421018   0.3252555646
O    2.5866144115   2.5803562381  -0.3493907817
O    3.8092861376   0.7987549405  -1.6203528008
O   -2.1692346050   2.4852909773   0.7091868203
O   -4.3325674934  -1.5395333545  -0.0898909623
O    1.8053157981  -1.0044323731  -2.6924780772
N    1.2581120464   0.8692232792  -1.4920615760
N   -0.3582994874  -0.6551930376  -2.1494954109
N   -1.2586262519   0.9605378867  -0.7370881646
N   -2.3585033830  -1.0858250894  -1.1482667966
C    1.6881965040   0.2309359015   1.3491733430
C    0.8092240741  -0.8544587121   1.2602916152
C    1.5037364950   1.2452830549   2.2674818188
C   -0.2903032152  -0.8798339655   2.1126421968
C    0.4004382262   1.2088827744   3.1094691479
C   -0.4914893913   0.1525675735   3.0189872346
C    0.3754447904  -3.0060541095   0.2923893314
C    0.9750735041  -0.3252488279  -2.1383687371
C   -1.3651605139  -0.2325466199  -1.2969874604
C    0.7843080475  -3.9480467230   1.4020951820
C   -2.2266179122   1.3123054572   0.1061927650
C   -3.3188112413  -0.7202254920  -0.3083741722
C   -3.3091590622   0.4912640007   0.3701717696
C   -1.0764932230   3.3590470047   0.4392064399
C   -4.3398265675  -2.8150833926  -0.7278595928
H    2.2185144653   2.0542288928   2.3329400764
H   -1.0012189853  -1.6941553332   2.0814871413
H    0.2462724417   2.0011976313   3.8281034942
H   -1.3568134698   0.1170434294   3.6666912290
H    0.6198502885  -3.4379819144  -0.6770000153
H   -0.7031061459  -2.8271720052   0.2992589258
H    0.4370863721   1.3598614409  -1.0931650946
H   -0.5484287219  -1.5362041698  -2.6099436691
H    0.5453007228  -3.5630355564   2.3934655876
H    0.2511265953  -4.8909694553   1.2797052088
H    1.8526589686  -4.1599214962   1.3637935669
H   -4.0924328243   0.7748247838   1.0574707545
H   -1.0251906504   3.6278890306  -0.6156106112
H   -1.2648892332   4.2545214705   1.0243236293
H   -0.1269637347   2.9295154784   0.7584573358
H   -4.3904072602  -2.7236707775  -1.8120894753
H   -3.4648577246  -3.4054045173  -0.4562019848
H   -5.2338705432  -3.3164823574  -0.3686409097
*