! 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   -2.0752922892   0.7380901890  -1.3339964673
O   -2.7790514746   1.8853664043  -1.8579896132
O   -1.9586571537  -0.4610528903  -2.1352199594
O   -1.0789911058   2.8189757118   0.4580116250
O    3.0152592279  -1.1680750770  -2.1486105653
O    5.4311234675   1.0367703733   1.1440862900
N   -3.8163788522   0.9222880981   0.8116368619
N   -0.5134277911   1.1554375250  -0.9780257287
N   -4.1926724372   0.2847220484   1.9048367140
N   -1.5563067338  -3.0612207285   1.2496533852
N   -0.2756228711  -1.6137115259   0.2020191406
N   -0.4016040801  -3.5632302012   0.9062277569
N    1.0786931781   2.1637363322   0.3824955528
N    0.3740237611  -2.7273619949   0.2822507305
N    2.0344198675   0.4972335603  -0.9254379337
N    3.2509923513   1.6111334776   0.7619688163
C   -2.7854417751   0.2893806704   0.2092443680
C   -2.4884844015  -0.8308677085   0.9695175157
C   -3.4093728145  -0.7697648889   2.0186873231
C   -1.4575009686  -1.8282589432   0.7939549602
C   -4.5111088771   2.1425163065   0.4420404807
C   -0.2288936519   2.0945853740  -0.0197139715
C    2.1653802927   1.3790119673   0.0477858872
C   -0.0183622778  -4.9279027241   1.1902858855
C    3.0946610120  -0.2573728331  -1.1936008852
C    4.3054097118   0.8612933368   0.4723647816
C    4.2917823280  -0.1189683426  -0.5124577602
C    1.8009807709  -1.2955419651  -2.8863897128
C    5.4807986555   2.0283602970   2.1673452427
H   -3.5150106679  -1.4476022897   2.8502235189
H    0.2295927148   0.4793412509  -1.2095801133
H   -5.0510322750   2.0186042205  -0.4916926755
H   -3.8170179401   2.9725317426   0.3626630787
H   -5.2218739624   2.3487895263   1.2340744274
H    0.9804061209  -5.0882799573   0.8004608297
H   -0.7132955105  -5.6104445146   0.7099475493
H   -0.0235013171  -5.0929125186   2.2637272660
H    5.1560269167  -0.7273132803  -0.7345055397
H    1.9834655330  -2.0783071679  -3.6171749017
H    1.5492840289  -0.3734932701  -3.4101660991
H    0.9713760183  -1.5962407312  -2.2473600981
H    5.2903743499   3.0256965535   1.7726762639
H    6.4914794635   1.9886070341   2.5636275817
H    4.7738893737   1.8162467446   2.9687559502
H    1.2518547415   2.8468843864   1.1082268313
*