! 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    1.8653074546  -0.9527342595   1.5493697426
O    1.8877063363   0.2518324038   2.3475373147
O    2.4183807603  -2.1700505107   2.0949146213
O    1.6769693955   2.4824886288  -1.6347898592
O    0.5221868409   1.5260082698   0.0300816861
O    0.7009546795  -2.9009585975  -0.2789314054
O   -2.8563905646   1.7466726679   1.9756601057
O   -5.2528368347   0.0272998479  -1.6063839488
N    3.6337968730  -1.3627455714  -0.5336883498
N    0.2761040106  -1.1890818540   1.1501490858
N    4.0841718644  -0.8266563654  -1.6589622702
N   -1.3466814802  -1.9514336417  -0.3277157986
N   -2.0998210270  -0.1092358646   0.8719878074
N   -3.3032376306  -0.9787332017  -0.9618346593
C    2.6458542185  -0.6216698501   0.0004108669
C    2.4514255799   0.4680861935  -0.8379613735
C    3.3886068103   0.2733269710  -1.8572775946
C    4.2157562139  -2.6156723971  -0.0852078102
C    1.4487952450   1.5319573325  -0.7420360829
C   -0.0703555326  -2.0703424051   0.1568692811
C    0.7488759404   3.5798131760  -1.7128046646
C   -2.2869611895  -0.9599081507  -0.1201964140
C    0.9689910736   4.6030568746  -0.6232598504
C   -3.0040310909   0.8549101995   1.0115883382
C   -4.2066819397  -0.0217504077  -0.7990899279
C   -4.1095700718   0.9543912859   0.1850217930
C   -1.7357133698   1.6441606438   2.8523670158
C   -5.3782397487  -0.9467601965  -2.6396368215
H    3.5713156057   0.8847178378  -2.7258115509
H   -0.3987144838  -0.4369058448   1.3621314890
H    4.7563846982  -2.4851524442   0.8472489550
H    4.9116868131  -2.9289429178  -0.8548730146
H    3.4498827468  -3.3748415636   0.0310852661
H   -0.2742395279   3.2017720574  -1.7037504207
H    0.9352272601   4.0176105372  -2.6912666466
H    0.7163232964   4.2196021597   0.3638953617
H    2.0009586280   4.9536467683  -0.6098281795
H    0.3294824713   5.4640539755  -0.8188807437
H   -4.8477498667   1.7343101447   0.2996361249
H   -1.7195063033   0.6893774820   3.3776864220
H   -0.7960824461   1.7901961850   2.3202970028
H   -1.8570600160   2.4434003758   3.5779383628
H   -4.5354750331  -0.9152353421  -3.3292702357
H   -5.4760148163  -1.9535654458  -2.2348051925
H   -6.2871635694  -0.6886508662  -3.1757150759
H   -1.5663342967  -2.5971233275  -1.0749565649
*