! 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    1.6245830201   0.5296728520  -0.5500776675
O    1.4705600727   1.9361534866  -0.2347645815
O    2.0929970786   0.1286815479  -1.8630888296
O    4.4972457121   1.3216841739  -0.9426147068
O    5.3929504824  -0.6498113811  -1.5156573985
O   -3.4636677756   2.2335426121   0.3359935024
O    0.6864444385  -2.2511413780  -0.7811632479
N    0.1157970450  -0.1098142091  -0.2856158200
N   -1.4957478346  -1.7760488550  -0.4656640706
N   -3.7575121656  -1.6618121046  -0.3423389190
N   -2.4690022922   0.2887290429  -0.0320958425
N   -4.8167761211   0.4182233682   0.0878698111
N   -6.0338015359  -1.4907447334  -0.1671073665
C    2.6412585249  -0.2709984315   0.6688728728
C    3.9923721921  -0.4950783363   0.4034215024
C    2.0682913140  -0.6959699789   1.8562587776
C    4.7489417544  -1.1985726746   1.3302018551
C    2.8462111067  -1.3688722247   2.7867257013
C    4.1798123402  -1.6304032368   2.5189354345
C    4.6922318502   0.0257782581  -0.8052951396
C   -0.1687885564  -1.4274263268  -0.5351915085
C   -2.6170184333  -1.0048923712  -0.2694546291
C   -4.8428707053  -0.9079867926  -0.1422111965
C   -3.6213893271   0.9459302132   0.1263477613
C   -4.6235460821   3.0687782083   0.4904356341
C    5.0395366639   1.9537492997  -2.1059854962
C   -4.1398257173   4.4801693012   0.7005814324
C   -6.2538473754  -2.8869517695  -0.4577955255
H    1.0203148143  -0.5285647089   2.0633209554
H   -0.6719667024   0.5278674726  -0.0859968759
H    5.7949126534  -1.3900483431   1.1322845112
H    2.3994807002  -1.6987988975   3.7138936853
H    4.7832035892  -2.1688998840   3.2362282870
H   -5.2457211826   2.9983315280  -0.4028704328
H   -5.2127954884   2.7262240826   1.3419878529
H   -6.8351478545  -0.8888926594  -0.0696802730
H    4.6375114947   1.5121046746  -3.0168869899
H    4.7375637274   2.9944060275  -2.0453516231
H    6.1266418030   1.8920862739  -2.1174386055
H   -3.5589449879   4.8390789737  -0.1490117339
H   -5.0035214916   5.1348363913   0.8130510202
H   -3.5342782188   4.5704028887   1.6023374261
H   -7.2672665903  -3.1411331330  -0.1608844051
H   -5.5674257923  -3.5192384713   0.1000144245
H   -6.1412057564  -3.1075668908  -1.5206584378
H   -1.6743176893  -2.7571650863  -0.6365343213
*