! 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   -0.8572621031   1.3620519185  -1.6672037017
O   -3.4305454472  -1.5968658301  -1.8192564253
O   -0.8759880540   2.7389442758  -1.2227418961
O   -0.7322842746   1.0678364347  -3.0759374390
O    0.0189452513  -1.4510208856  -1.4210197694
O    3.5465522010   3.1374638165   0.9947195224
O    6.0504996814  -0.7199338558   1.6167352214
N   -2.1961871260   0.5642777177  -1.1833695538
N    0.4036851190   0.7038691391  -0.8108982410
N    1.9182372067  -0.9773501238  -0.2952610180
N    2.7082977295   1.1081414554   0.3573337156
N    3.9763949431  -0.8578887168   0.6647810018
C   -4.9066841650  -2.7182863499  -0.3953821339
C   -4.6202087765  -4.1243822137  -0.8900317016
C   -5.6653407392  -3.3176073087  -1.5523113734
C   -3.8912505537  -1.6860320140  -0.6831869111
C   -3.4284754374  -0.7828607462   0.3987685076
C   -2.5766200355   0.3172933623   0.1369912048
C   -3.8100382697  -1.0197814611   1.7229262167
C   -2.1740905670   1.1414261724   1.1846988643
C   -3.3854059347  -0.2160713224   2.7619293895
C   -2.5698230406   0.8694428650   2.4822268680
C    0.7303567482  -0.6251686521  -0.8877643609
C    2.9060742345  -0.1961175178   0.2672739282
C    3.6910711664   1.8276229045   0.8904861223
C    4.9455300094  -0.1271847427   1.1983663182
C    4.8653030933   1.2529600611   1.3424533298
C    2.3417225439   3.7398314613   0.5268510119
C    6.1783924290  -2.1332554730   1.4758964950
H   -5.4503309481  -2.6519907201   0.5339448816
H   -3.6834952872  -4.2807892087  -1.4086446112
H   -4.9162457906  -4.9289686456  -0.2309913896
H   -6.7019281082  -3.5575000797  -1.3584796198
H   -5.4645823162  -2.9242091538  -2.5396076216
H   -4.4429963542  -1.8617245594   1.9593279633
H   -1.5627478808   2.0129301113   1.0060041226
H   -2.4765167100  -0.1962709547  -1.8187559341
H   -3.6925312624  -0.4307721396   3.7754734737
H   -2.2381883319   1.5221582430   3.2782813717
H    2.1271023351  -1.9660669160  -0.3419357019
H    5.6648275537   1.8366466047   1.7737581189
H    2.4564902400   4.8046075905   0.7066281244
H    1.4727085271   3.3821825587   1.0791581310
H    2.1991930089   3.5785298286  -0.5417438318
H    7.1555574537  -2.3792142420   1.8815546697
H    6.1375835102  -2.4390459664   0.4313537730
H    5.4131328270  -2.6656046301   2.0390617156
H    1.0959167570   1.3339753768  -0.3774647527
*