! 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   -1.7499804403  -0.3665966437  -2.0043952171
S   -3.6642022293   1.2635522507   1.4548356439
O   -2.4431698152  -1.4852650504  -2.6076884746
O   -1.3796957393   0.7614558758  -2.8319054348
O   -1.1611446384   2.5123658462   1.6305806620
O   -1.3068358682  -2.3845895041   0.0774418546
O   -0.2093071270   1.7798426592  -0.2620026346
O    5.0741459247  -0.9430618438   1.8539028880
N   -0.3271207464  -0.8995337986  -1.3328620412
N    0.8709008892  -1.8903015898   0.3979595024
N    2.2088268996  -0.4098747157  -0.7975633082
N    2.9665019913  -1.4572274430   1.1661835715
N    4.3635488174   0.0468961096   0.0003307225
C   -2.7361951681   0.1552177496  -0.6335802164
C   -2.3874227381   1.0692629885   0.3326033945
C   -4.0333595526  -0.3769104714  -0.4620605188
C   -4.6496112034   0.1502464269   0.6327887947
C   -0.3254757139  -1.7666983237  -0.2748031673
C   -1.1332567934   1.8138632291   0.5103263299
C    2.0531614211  -1.2183035927   0.2351866995
C    3.3889941082   0.2110199826  -0.8716200105
C    4.0946574139  -0.7978940043   0.9946587293
C    3.5968813847   1.1217656772  -2.0246149219
C    0.0007207458   3.2802642952   1.9598035931
C    4.8911841832  -1.8017564370   2.9807745457
H   -4.4905219431  -1.1099174837  -1.1074499715
H    0.5298610260  -0.3507989926  -1.5012588870
H   -5.6414290160  -0.0754130065   0.9938220494
H    3.6577333283   0.5369845086  -2.9443415431
H    2.7511523605   1.8002648871  -2.1320640617
H    4.5121859726   1.6964072104  -1.9187681359
H   -0.2266470041   3.7712448986   2.9005845014
H    0.8711586379   2.6379134917   2.0871087565
H    0.2058453446   4.0311161455   1.1982900972
H    4.0734026754  -1.4587869684   3.6128531287
H    5.8216673729  -1.7520461136   3.5381455276
H    4.7087562553  -2.8303152967   2.6736072027
H    0.8349596416  -2.5196068254   1.1901073212
*