! 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    1.4883491548  -2.1142083571   0.2914990110
O    1.6986647857  -3.3629895812  -0.4080125152
O    1.0759288824  -2.1328253086   1.6835065759
O    2.5359814079   0.2929107520   3.2417985436
O    1.1185910756   0.9297499367   1.6305902231
O   -4.2969399237   2.5024650905  -2.4064283148
O    1.2322847290  -1.3117954221  -2.5399683131
N    0.2961876358  -1.2458912835  -0.4701751997
N   -0.6773553972  -0.1419569863  -2.2653964404
N   -1.8800298938   0.1834993221  -0.3094766882
N   -2.5220442526   1.1841364503  -2.3430702774
N   -3.7914110896   1.5698317958  -0.3882017316
N   -3.1357828953   0.5676069824   1.5595232633
C    2.9590821793  -1.1357044930   0.1528889098
C    3.1841729814  -0.0797176177   1.0359127274
C    3.9134566688  -1.5072707433  -0.7810734835
C    4.3921333601   0.5994613007   0.9684720533
C    5.1056230530  -0.8027738486  -0.8510587000
C    5.3441421433   0.2447963336   0.0229217855
C    2.1486799839   0.4194499164   1.9904409071
C    0.3482418402  -0.9337845369  -1.8000195616
C   -1.7356972728   0.4271607137  -1.5999969722
C   -2.9317925325   0.7789032515   0.2667780729
C   -3.5311232910   1.7287237237  -1.6654218326
C   -5.4360827615   3.1556130484  -1.8249741788
C    1.6502233316   0.7827807083   4.2551642194
C   -6.6380199086   2.2447154904  -1.7521008235
C   -2.2737983939  -0.2457226021   2.3839839853
H    3.7417783422  -2.3406083737  -1.4460579219
H   -0.4507737365  -0.8059013394   0.0940364299
H    4.5882889278   1.4200569112   1.6454452136
H    5.8487599750  -1.0832418847  -1.5839767585
H    6.2765647090   0.7900526598  -0.0239348113
H   -5.1797430892   3.5583531105  -0.8457349451
H   -5.6327397029   3.9938558781  -2.4910895863
H   -3.9170659351   1.0388031160   1.9848873673
H    2.1330207237   0.5622774252   5.2016695802
H    1.5006099214   1.8576504609   4.1637055210
H    0.6873165517   0.2743303164   4.2148951036
H   -6.9100402415   1.8653805155  -2.7370878783
H   -6.4735920897   1.3993434800  -1.0856888834
H   -7.4869330756   2.8107161452  -1.3679817663
H   -2.2257614787  -1.2745685292   2.0281148870
H   -2.6818896136  -0.2566711524   3.3898927506
H   -1.2630318834   0.1576998469   2.4318974394
H   -0.6178356634   0.0825784464  -3.2500882011
*