! 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    0.7437426904  -1.6005694716   1.8297782387
O    0.3571568735  -1.1727521008   3.1552828998
O    0.7582175791  -2.9976521788   1.4717810191
O    2.8599953538   1.5760472364   0.5739502232
O    0.3583632568  -1.6563034111  -1.1295725263
O   -3.5585647433   1.6755446397   2.4590073993
O   -5.2584871680   2.1045048913  -1.8380280031
N    2.2335108501  -0.9771864433   1.5566123699
N    2.3494386491   1.4970333262  -1.6176347673
N   -0.3359611778  -0.7879030572   0.8514590779
N   -1.4479914699  -0.3031749701  -1.1264167610
N   -2.4892869259   0.6902321320   0.6956888475
N   -3.3445366206   0.9011219088  -1.4932665403
C    3.0567527152  -1.3566990671   0.4679343250
C    3.3726147384  -0.4387036286  -0.5401510885
C    2.8278350214   0.9521995867  -0.4921645131
C    3.6082581162  -2.6304304654   0.4469664987
C    4.2830353149  -0.8091407954  -1.5258249945
C    4.4792669913  -2.9957202022  -0.5664676734
C    4.8318394970  -2.0805888102  -1.5469743536
C    1.9474515890   2.8917881177  -1.6066089387
C    1.9952503164   0.7678287020  -2.8216482587
C   -0.4196340564  -0.9701738330  -0.5007233911
C   -2.4704085159   0.4630900438  -0.6062876999
C   -3.4938068174   1.4251876400   1.1626169804
C   -4.3397657357   1.6336037536  -1.0122351521
C   -4.4773250739   1.9390203388   0.3369137225
C   -2.5555301480   1.1337288779   3.3164756460
C   -5.1617624636   1.8091829585  -3.2296273643
H    2.2886165430   0.0133667397   1.7894206391
H    3.3808912016  -3.3293794389   1.2387991594
H    4.5706589342  -0.0967179734  -2.2878095881
H    4.9035133610  -3.9905331645  -0.5710952731
H    5.5363578969  -2.3506862417  -2.3214003324
H   -1.0490016166  -0.1900392971   1.2948483169
H    0.9172606138   3.0128694336  -1.2657419809
H    2.0198011331   3.2828613017  -2.6194268335
H    2.5978341220   3.4843303389  -0.9695899875
H    2.0407447196  -0.3044103111  -2.6739722124
H    0.9713362803   1.0183256844  -3.1014921632
H    2.6462372365   1.0370459622  -3.6538726273
H   -5.2954739707   2.5345271088   0.7140114123
H   -2.8064467786   1.4767534269   4.3160410099
H   -1.5623236532   1.5006400096   3.0572754016
H   -2.5656125818   0.0437149147   3.3057745899
H   -5.2080982246   0.7373620691  -3.4188139606
H   -4.2492150641   2.2143259690  -3.6653152177
H   -6.0205702836   2.2898730570  -3.6894808730
H   -1.4794992744  -0.4411626952  -2.1279602711
*