! 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    1.8817896510  -1.8403170629   0.9504089998
O    1.8296029316  -1.3965251239   2.3240236417
O    2.4794313572  -3.1174597585   0.6417286205
O    0.9836258007   2.6244356687  -0.2072557020
O    0.4400945520   1.0087987357   1.2373901218
O    0.8509518073  -2.3168856529  -1.7398686104
O   -2.8883438123   0.1902916820   2.6389628622
O   -4.5981151268   1.6470373452  -1.4201403685
N    3.7585016629  -0.8036779994  -0.7933056556
N    0.3161548373  -1.8021899030   0.4065331560
N    4.1153053180   0.2996283928  -1.4362568829
N   -1.1381607520  -1.3258151596  -1.3476829756
N   -2.0333312456  -0.6207553247   0.6766262066
N   -2.8689276350   0.1511821826  -1.3912492662
C    2.6627184802  -0.6002518847  -0.0404196587
C    2.2882877279   0.7265960181  -0.2140489745
C    3.2406038182   1.2261602939  -1.1081219684
C    4.5349298918  -2.0115719141  -1.0153730951
C    1.1486817321   1.4430002300   0.3612262824
C    0.0587195389  -1.8550693589  -0.9450894353
C   -0.1473914631   3.4098730670   0.2137769327
C   -2.0514697095  -0.5627214806  -0.6416095156
C   -0.0974249894   4.7197324412  -0.5274803605
C   -2.8837675240   0.1748398392   1.3180457921
C   -3.7384509436   0.9103690826  -0.7379868538
C   -3.7875858852   0.9824765360   0.6486880643
C   -1.9685843744  -0.6359946407   3.3506629259
C   -4.5695909879   1.6071584825  -2.8451971501
H    3.3240067867   2.2223564155  -1.5109299729
H   -0.3888761134  -1.3362155607   0.9971473074
H    3.9326180079  -2.7710111634  -1.5041671668
H    4.9370000772  -2.3953515510  -0.0832626857
H    5.3568907620  -1.7376741752  -1.6667065127
H   -0.1064990498   3.5685436652   1.2922703778
H   -1.0665326914   2.8621399536  -0.0121397045
H   -0.9551730008   5.3243843737  -0.2348866727
H    0.8041997338   5.2826706630  -0.2856749630
H   -0.1423142048   4.5769359349  -1.6070070002
H   -4.4892434927   1.6175501439   1.1690097498
H   -0.9355387625  -0.3531687088   3.1497695938
H   -2.1786130259  -0.4680118154   4.4030770001
H   -2.1141346779  -1.6917815638   3.1238433901
H   -3.6147519294   1.9535514463  -3.2390991053
H   -4.7762578259   0.6072591200  -3.2251637049
H   -5.3559688008   2.2818882399  -3.1714270575
H   -1.2709186883  -1.3294689319  -2.3508716825
*