! 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    0.7211874511  -1.6166663678   1.7691266397
O    0.3463058195  -1.2487723017   3.1152656362
O    0.6930810605  -2.9915775309   1.3350930885
O    2.9027788863   1.5061269013   0.5968136732
O    0.4071406757  -1.4385451036  -1.1748849551
O   -3.7764523894   1.4491097042   2.5115520495
O   -5.2772302704   2.2112130634  -1.8102639243
N    2.2276339716  -1.0274475993   1.5221054002
N    2.4350485311   1.4878628839  -1.6099273411
N   -0.3370497772  -0.7143942607   0.8414604788
N   -1.3929511668  -0.0794789654  -1.1274215606
N   -2.5597023177   0.6957917241   0.7266046012
N   -3.3236720966   1.0693636566  -1.4761681653
C    3.0654354330  -1.4082126308   0.4445445539
C    3.4133064701  -0.4843295337  -0.5488236014
C    2.8844127566   0.9125046187  -0.4875821320
C    3.6073925030  -2.6856512586   0.4275317669
C    4.3445219264  -0.8550934207  -1.5139693787
C    4.5024449976  -3.0502543236  -0.5656297844
C    4.8852299931  -2.1308246401  -1.5299361981
C    2.0356231350   2.8821950439  -1.5962109680
C    2.1589088579   0.8045932273  -2.8593565714
C   -0.3888576088  -0.7966871027  -0.5210314458
C   -2.4714241400   0.5913697650  -0.5881023645
C   -3.6270734402   1.3294127343   1.2037458195
C   -4.3769950774   1.7063462909  -0.9838324984
C   -4.5964251993   1.8710318612   0.3783642758
C   -2.7966003250   0.8790954929   3.3767924247
C   -5.0959907315   2.0583027600  -3.2157574195
H    2.3092070092  -0.0430977224   1.7745348162
H    3.3545012819  -3.3872435494   1.2095720950
H    4.6586369136  -0.1404296956  -2.2631198405
H    4.9215901099  -4.0472400685  -0.5661528302
H    5.6077834775  -2.4001419005  -2.2879515580
H   -1.0697160636  -0.1739487571   1.3203109225
H    2.4617380990   3.4060788284  -0.7472870340
H    0.9488200027   2.9793229509  -1.5576177696
H    2.3874604373   3.3640089872  -2.5081710053
H    2.8636280021   1.1027392803  -3.6366948592
H    2.1894201724  -0.2725540176  -2.7514334778
H    1.1567810368   1.0729780789  -3.1963226341
H   -5.4639872718   2.3841958162   0.7661287052
H   -1.8185283364   1.3390029913   3.2353131631
H   -2.7236655391  -0.2007236292   3.2462334510
H   -3.1404072742   1.0875185030   4.3859194188
H   -4.1923422904   2.5587110149  -3.5623028180
H   -5.9615243749   2.5283577102  -3.6741590892
H   -5.0627530913   1.0092943638  -3.5076229435
H   -1.3910880259  -0.1424885547  -2.1369181369
*