! 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   -2.2954261784  -0.4183665706  -0.2129992459
O   -0.6931711436  -0.7754402705  -0.3376352693
O   -2.5973085777   0.5936262170  -1.1933481445
O   -2.6078289902  -0.2216236114   1.1791280114
N    2.1258049803   2.0408606962   0.2747193707
N   -0.1152487833   1.3039925484   0.4039154961
N   -2.9237993951  -1.8353827093  -0.6989510191
N    0.4979997374   3.3790453079   1.1693156376
C    1.9267342859  -1.5290006071  -0.9978942073
C    1.9164283025  -2.6423422030   0.0579113648
C    1.5713095216  -0.1739019137  -0.4531596230
C    2.9880089519  -2.5085630733   1.1353176357
C    2.4824458848   0.8674112671  -0.2354425439
C    0.2683497077   0.1661291511  -0.1101723656
C    4.3904546820  -2.8422925487   0.6462703245
C    0.8414238343   2.2134949843   0.5948038278
C    3.9279429048   0.7187999369  -0.5879634679
C   -0.8682094070   3.7796866463   1.4254978817
C   -2.7728324356  -2.1844180655  -2.1095445435
C   -2.7814672858  -2.9738943263   0.2055745963
C   -1.6461900646   4.1843313281   0.1847177361
H    2.9046998637  -1.4875046628  -1.4800656706
H    1.2264753280  -1.7980746405  -1.7925909657
H    2.0405000341  -3.6021916766  -0.4527658687
H    0.9309192553  -2.6794730619   0.5281926551
H    2.9664443625  -1.4986896612   1.5570342854
H    2.7395871885  -3.1772890985   1.9631363008
H    4.4546667759  -3.8848143173   0.3291886661
H    4.6945867604  -2.2288922162  -0.2035986803
H    5.1305791378  -2.6919604068   1.4333042788
H    4.4015294181  -0.0689149874  -0.0014878259
H    4.4613836172   1.6467020619  -0.3975202124
H    4.0589382484   0.4581396515  -1.6389392842
H    1.2102896059   4.0900502225   1.1798702576
H   -1.3858567597   2.9702333565   1.9394830329
H   -0.8237332362   4.6135470546   2.1244978980
H   -1.7880460146  -2.6005220146  -2.3316219543
H   -2.9531376364  -1.3266268107  -2.7496252149
H   -3.5252584163  -2.9335418818  -2.3459315572
H   -1.7941795061  -3.4364269144   0.1405238405
H   -2.9778008110  -2.6883878391   1.2341190009
H   -3.5269690345  -3.7137700588  -0.0771684695
H   -2.6606128428   4.4760691846   0.4599007414
H   -1.7191494571   3.3587091733  -0.5222175376
H   -1.1805330071   5.0324023019  -0.3183833468
*