! 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   -1.0308730535   1.3162870679  -1.4529716379
O   -1.6582161585   1.3103338854  -2.7578643273
O   -0.5847220548   2.5721815776  -0.8784636273
O    0.4255386966   0.6075708951   1.5598826595
O   -0.6853933994  -1.5038567622  -2.2333230188
O   -6.3126749189  -2.3312984614   1.2822860414
O    5.4993952325  -2.8413758898   0.2042294292
O    4.1548143559   1.6003374236   0.2991395720
N    0.3434947674   0.3837659081  -1.4988400920
N   -0.7686576470   2.3703981545   2.3384089513
N   -5.1793100109  -1.4462502153  -0.5033366334
N    1.4480056860  -1.6592521223  -1.5192650758
N    3.4686707262  -2.2532937244  -0.6656397927
N    2.8000971125   0.0095455706  -0.6311657356
C   -2.1078201381   0.5104910143  -0.2983199969
C   -1.8682973161   0.6153984656   1.0697182575
C   -3.2048196819  -0.1636323670  -0.7980848836
C   -4.1005259751  -0.7816378102   0.0733051531
C   -2.7707449285  -0.0043479161   1.9208807755
C   -0.6282490056   1.2274632696   1.6555277658
C   -3.8721081063  -0.6972350904   1.4451729121
C   -1.9036395202   3.2573411110   2.1840646872
C    0.3927391735   2.9728601530   2.9606124029
C    0.2988663560  -0.9560528338  -1.7802552580
C    2.6219541762  -1.2694763652  -0.9076423216
C   -6.1700892615  -2.1480910317   0.0884444560
C    4.6030384288  -1.9089665481  -0.0727505661
C    3.9347623520   0.3363362426  -0.0212561929
C    4.9047182226  -0.6011862562   0.2879136120
C    5.2135508381  -4.1981049149  -0.1293179049
C    3.1346511257   2.5642629375   0.0424537290
H   -3.3781604225  -0.2153625486  -1.8644272202
H   -2.6182861535   0.0493103321   2.9904508450
H   -4.5386945607  -1.1593900217   2.1536491515
H   -5.2288847420  -1.4133825376  -1.5117020362
H   -1.6231953807   4.1389170443   1.6062157100
H   -2.2559028298   3.5878298821   3.1598901850
H   -2.7300209415   2.7715662827   1.6769467735
H    1.0942244044   2.2153482442   3.2950187711
H    0.9059142366   3.6524797561   2.2769674320
H    0.0714827874   3.5470742995   3.8279586585
H    1.3837674457  -2.6462503032  -1.7305501110
H   -6.8624800950  -2.5543682034  -0.6584916924
H    5.8285926681  -0.3357958915   0.7802392591
H    4.3243781837  -4.5612566273   0.3848364958
H    6.0760077944  -4.7685936901   0.2035770883
H    5.0895820595  -4.3315585557  -1.2033635602
H    3.5326440773   3.5134572633   0.3902523622
H    2.2264855100   2.3326337510   0.5979141452
H    2.9100167656   2.6437949058  -1.0211999365
H    1.1842459888   0.7308447459  -1.0134220592
*