! 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   -1.7881670310   2.0111609660   0.5018543948
O   -4.0450108205  -1.0539854439  -0.5442904534
O   -2.7159922301   2.0569624377   1.6062914468
O   -1.2676186765   3.2455903679  -0.0437712591
O   -1.4503194994  -0.7789049616   1.4476577759
O    3.5938892901   2.7623465539   0.2957292869
O    5.3259540001  -1.3654563759   1.5178276741
N   -2.5290490904   1.1218444734  -0.6661766910
N   -0.4138523480   1.1682873168   0.8978558154
N    0.8074873380  -0.7408985211   1.3931627536
N    2.1902678276   1.0376879940   0.8255525298
N    3.0599076262  -1.0628388009   1.4557246752
C   -2.9909707334  -3.1280644778  -0.8463525559
C   -4.2551950966  -3.9359551052  -0.6553505921
C   -3.3961916995  -3.6610981339   0.5127774181
C   -3.1139370106  -1.6736161688  -1.0458404602
C   -2.0763827650  -0.9649832873  -1.8383432878
C   -1.8018843471   0.4014133967  -1.6290950937
C   -1.3586496207  -1.6430882448  -2.8243056449
C   -0.8056632963   1.0290908867  -2.3681091777
C   -0.3788161770  -1.0113017540  -3.5683265530
C   -0.0947212928   0.3236033081  -3.3244071331
C   -0.4280814375  -0.1538463648   1.2604188967
C    2.0729506901  -0.2206792935   1.2137885831
C    3.4249078866   1.5071405912   0.6745333982
C    4.2852389252  -0.5813528796   1.2958007133
C    4.5435799566   0.7264776769   0.9018344717
C    2.4447218372   3.5683105426   0.0443087676
C    5.1077151796  -2.7144713455   1.9238598527
H   -2.1586547815  -3.6319069610  -1.3148134120
H   -5.1941940907  -3.4046931097  -0.7396718555
H   -4.2533934514  -4.9294484438  -1.0825474283
H   -2.7815770995  -4.4584455128   0.9076002626
H   -3.7307843905  -2.9370538604   1.2435333718
H   -1.5773281862  -2.6812834774  -3.0318604965
H   -0.5983146789   2.0799487935  -2.2223960282
H   -3.3457966379   0.6145196998  -0.3197447323
H    0.1573239881  -1.5573057685  -4.3317127160
H    0.6720713225   0.8306700868  -3.8940001496
H    0.7784982560  -1.7092392835   1.6839145965
H    5.5473390734   1.1058404797   0.7800242473
H    1.8506134244   3.1732412464  -0.7802586786
H    2.8262270226   4.5456926956  -0.2365625271
H    1.8244929660   3.6764506262   0.9342430895
H    6.0971432349  -3.1430266759   2.0562998602
H    4.5714107939  -3.2817382022   1.1639273767
H    4.5650732952  -2.7695215620   2.8667540635
H    0.5067360139   1.5956018611   0.7132699391
*