! 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   -1.7487613094  -1.8193004885   0.1137326550
S   -3.4324660677   2.1003320001  -0.2070459153
O   -2.4263450343  -2.6896850737   1.0505105466
O   -1.5138569204  -2.2814951979  -1.2374674301
O   -0.9694638835   2.5072030690  -1.4859108814
O   -0.9936049874  -0.5125465912   2.6397528171
O   -0.1810842717   0.4109343350  -1.5154834785
O    3.4017772525  -1.3210002007  -1.7848796777
N   -0.2433903375  -1.4380522044   0.7076575175
N    1.1333982558  -0.0889401312   2.0155471624
N    3.1455015425   0.8548068704   1.5087155416
N    2.2397605516  -0.7928001777   0.0990041465
N    4.2791058580   0.2324568871  -0.4572845123
C   -2.6378282986  -0.2912026694   0.1132520673
C   -2.2491326554   0.8928088147  -0.4693410722
C   -3.8906377747  -0.2140259618   0.7604385082
C   -4.4340720876   1.0305496131   0.6514467018
C   -0.0992138008  -0.6804475364   1.8404346091
C   -1.0228334783   1.2176355050  -1.2108596285
C    2.2079615613  -0.0121505469   1.1682517452
C    4.1691122695   0.9361422591   0.6611057018
C    3.2887977707  -0.6163097310  -0.6857818322
C    5.2710007427   1.8676692214   1.0089048612
C    0.1821256604   2.9844378481  -2.1896254517
C    2.3818391632  -2.2671706256  -2.1134294423
H   -4.3686721949  -1.0289803535   1.2803922439
H    0.5442013173  -1.4554118314   0.0466356670
H   -5.3812229214   1.3634596445   1.0472734069
H    4.8928971379   2.7525472836   1.5157806092
H    5.9573331356   1.3670399602   1.6957824541
H    5.8358726721   2.1616447091   0.1283964224
H    1.0901033004   2.8131710881  -1.6139878341
H    0.2721676453   2.5128613495  -3.1662288028
H    0.0312295372   4.0511287553  -2.3149434657
H    2.2738113336  -3.0235010156  -1.3372687211
H    2.7104280974  -2.7434080035  -3.0320552588
H    1.4265495571  -1.7746182066  -2.2913106941
H    1.1956824772   0.4947813900   2.8404261860
*