! 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    0.0959899929  -2.8495962956  -0.0326417659
O   -0.5074509656  -3.3689123760  -1.2602086020
O   -1.2208174831  -1.9988781049   0.6008794110
O   -2.7634432584   1.3051261383   0.6281116610
O    2.8048434280  -2.0593879103   0.7601948824
O   -0.5117467908   1.8500643003  -2.8770215175
O    3.4000400139   4.1550227175  -1.9195703881
N   -3.9805210515  -0.5999899891   0.7721736037
N    0.9773583477  -1.4927866908  -0.4678162003
N   -0.0688285009  -1.7352262090   2.5643780235
N    2.7735512061  -0.0409260505  -0.2487754250
N    1.0967053212   0.8882504335  -1.5660083031
N    3.0893528562   2.0528234186  -1.0759442861
C   -1.0543656339  -1.3573209682   1.7864432603
C   -1.9481213573  -0.3317336533   2.0850525673
C   -2.9427696844   0.1810214805   1.0910750871
C   -1.7623709811   0.3207208533   3.2929086543
C   -0.7404086087  -0.0810969151   4.1415116547
C    0.0851763136  -1.1077801778   3.7281187549
C   -4.2523566646  -1.8905945622   1.3678508830
C   -4.9055245450  -0.2087703734  -0.2716354803
C    2.2148821942  -1.2578403253   0.0641877746
C    2.2853721226   1.0084298693  -0.9993584580
C    0.6710859050   1.9191862109  -2.2892229999
C    2.6500513126   3.0727728708  -1.7997906958
C    1.4219007087   3.0696191227  -2.4505963504
C   -1.3090077564   0.6821819707  -2.6969818766
C    4.6589406290   4.2057080435  -1.2518129798
H   -2.4152712570   1.1373967524   3.5715586105
H    0.5706785350  -0.7581447231  -1.0679531787
H    0.9064621464  -1.4434465684   4.3479665945
H   -5.3019475214  -1.9364742475   1.6592093282
H   -4.0611831213  -2.7016904767   0.6644811361
H   -3.6617616018  -2.0555598858   2.2639700516
H   -4.5931842859   0.7182981170  -0.7396566282
H   -5.9082713021  -0.0732538317   0.1355231397
H   -4.9506980695  -0.9859202080  -1.0358598556
H    3.6946157067   0.1059937729   0.1425812213
H    1.0764652574   3.9071838700  -3.0382632698
H   -2.2093692912   0.8476359834  -3.2817260583
H   -1.5898941466   0.5472348997  -1.6520153371
H   -0.8098241543  -0.2125364526  -3.0694208189
H    5.0764773314   5.1796933109  -1.4907105052
H    5.3356981058   3.4294625475  -1.6068208599
H    4.5457784617   4.1205010398  -0.1716868156
H   -0.5804373266   0.4024307884   5.0938082620
*