! 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   -1.9609059566   0.8277994849   1.4966725485
O   -1.7886840501  -0.3264361392   2.3515416028
O   -2.6224417697   2.0024155884   2.0159723748
O   -1.1117587899   2.8096069603  -0.4727751174
O    5.2667581899   0.8569081975  -1.6800174044
O    3.1502145754  -1.1160227749   1.9460728214
N   -3.8676171235   0.9133593779  -0.5053489371
N   -0.4335788686   1.2194265317   0.9968617225
N   -4.3306883079   0.2305657884  -1.5361250530
N   -1.5856994224  -3.0421855586  -1.0883893893
N   -0.3116285979  -1.6237479790   0.0046937584
N   -0.4199242283  -3.5418338503  -0.7820238670
N    1.0449605235   2.1486540101  -0.5374473310
N    0.3525883393  -2.7224669452  -0.1323721825
N    3.1539238070   1.5167303708  -1.1067563521
N    2.0910508301   0.5224539268   0.7510488689
C   -2.7872375398   0.3073254912   0.0350462525
C   -2.5468449194  -0.8418307398  -0.7029902438
C   -3.5534332748  -0.8252504525  -1.6725232159
C   -1.4983724250  -1.8282068573  -0.5814486707
C   -4.5382335395   2.1448184053  -0.1287252666
C   -0.2263884987   2.1065571807  -0.0291250617
C    2.1426423248   1.3509129325  -0.2750887195
C   -0.0231978197  -4.8898284195  -1.1217982686
C    4.2125856976   0.7486987139  -0.8893773484
C    3.1528125585  -0.2527484650   0.9456303242
C    4.2751629782  -0.1839485013   0.1385965990
C    5.2311333297   1.7853485696  -2.7615787965
C    2.0280421549  -1.1589977553   2.8258358694
H   -3.7250770606  -1.5358953168  -2.4648617445
H    0.3281289870   0.5557937917   1.2065654569
H   -5.0380384807   2.0413357853   0.8302999334
H   -5.2815051744   2.3419655168  -0.8931354819
H   -3.8377816051   2.9719939658  -0.0950090753
H   -0.6979293138  -5.5994317709  -0.6517007083
H    0.9849821073  -5.0483850734  -0.7569826441
H   -0.0471075381  -5.0174276691  -2.1998958360
H    5.1409474880  -0.8092864407   0.2995664487
H    6.1894383344   1.6857148943  -3.2635042751
H    5.1160567224   2.8102313288  -2.4106584120
H    4.4330344317   1.5531765768  -3.4658551267
H    1.8814964833  -0.2071406743   3.3363895374
H    2.2631958124  -1.9218764977   3.5626177583
H    1.1141065642  -1.4421233336   2.3049056075
H    1.1594315480   2.7918139985  -1.3097840766
*