! 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    1.8182561292  -0.9217363817   1.5511816021
O    1.8403787581   0.2907892233   2.3374283198
O    2.3141025276  -2.1499322841   2.1276256350
O    1.8733698793   2.5008337031  -1.6391297674
O    0.5973627602   1.5579400701  -0.0567073947
O    0.6680873519  -2.8698053314  -0.2858833814
O   -2.9450711928   1.7899972128   1.8844244157
O   -5.4283131156  -0.1659794822  -1.5124486430
N    3.6704015933  -1.3947639353  -0.4436053020
N    0.2416017582  -1.1193645579   1.0942693283
N    4.1831755132  -0.8811003591  -1.5527170276
N   -1.3733147540  -1.9115573731  -0.3760169615
N   -2.1433275934  -0.0545178966   0.7925840362
N   -3.3988269437  -1.0497064622  -0.9403245976
C    2.6742599795  -0.6275908317   0.0361268499
C    2.5435427544   0.4567932616  -0.8211349245
C    3.5218495738   0.2312634356  -1.7941298329
C    4.2135317992  -2.6499196938   0.0480419764
C    1.5677296964   1.5478055493  -0.7743452292
C   -0.1024749113  -2.0241844375   0.1215873289
C    0.9857156369   3.6301719657  -1.7484930613
C   -2.3433066276  -0.9531497318  -0.1542770706
C    1.1997893108   4.6382651186  -0.6442497320
C   -3.0945593816   0.8597054753   0.9575632553
C   -4.3426706391  -0.1363998265  -0.7580840237
C   -4.2493397805   0.8706704090   0.1945939938
C   -1.7510566130   1.8085753305   2.6655542886
C   -5.5524223121  -1.1780889713  -2.5093862498
H    3.7565754676   0.8284194166  -2.6600554154
H   -0.4212568626  -0.3509967934   1.2775528164
H    4.6995263501  -2.5161902690   1.0097652201
H    4.9513487840  -2.9738861012  -0.6772632806
H    3.4352481982  -3.4020143212   0.1239448993
H   -0.0490448777   3.2871700865  -1.7814665470
H    1.2250014342   4.0656034694  -2.7163988801
H    0.9307789493   4.2458323803   0.3355176892
H    2.2341895853   4.9805849547  -0.6123845203
H    0.5689664321   5.5063981192  -0.8378310546
H   -5.0231990285   1.6118513223   0.3301305944
H   -0.8729888303   1.9907999279   2.0469876341
H   -1.8695538144   2.6339849985   3.3617125234
H   -1.6230420683   0.8858057346   3.2316834558
H   -4.7579396716  -1.1120767289  -3.2521847726
H   -5.5569237549  -2.1761929457  -2.0724671701
H   -6.5082663499  -0.9959007123  -2.9926318861
H   -1.5957625802  -2.5850508044  -1.0973825045
*