! 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   -0.5415474421   1.8955467453   1.3234977097
S    4.9747440274  -0.2152760722  -0.6502637819
O   -1.7452889716   2.6059857325   0.9312648476
O    0.0927449116   2.2064396476   2.5858784560
O   -1.6820614681   3.1148523256  -2.2504083935
O    5.9528418231  -1.0900691853  -0.0145083944
O    5.1923966078   0.1917934413  -2.0346391809
O   -1.7398522600   0.9602459514  -1.6464816902
O    1.0436500181  -0.5236259855   1.8944799560
O   -3.3647653781  -5.5134261816   0.5700386296
O   -4.9723335336  -1.1786938882   0.1824067167
N    4.8362263758   1.1090405508   0.3397524277
N   -0.9896921065   0.2975341629   1.3052172237
N   -0.6041288868  -1.9894024104   1.4240863995
N   -1.9767501484  -3.7488446631   1.0016187189
N   -2.7973185288  -1.5448636037   0.7934923001
C    0.6582924764   2.0674780874   0.0294359323
C    2.9550536990   2.3537620563  -0.6084292903
C    4.4098466772   2.3802496156  -0.2362177763
C    1.9932593070   2.1481606936   0.3767776098
C    0.2432734929   2.2120966563  -1.2962105104
C    2.5482562854   2.5043933754  -1.9242641514
C    1.2030104830   2.4489999366  -2.2655161912
C   -1.1736896280   2.0205993523  -1.7272358054
C    3.3885001823  -0.9973105519  -0.5617833667
C   -0.1081671648  -0.7170332272   1.5657204228
C   -1.8557374307  -2.4352003114   1.0539336507
C   -3.0300382040   3.0432607339  -2.7302853770
C   -3.1694244395  -4.2080524842   0.6500543792
C   -3.9893592222  -2.0221030514   0.4467265047
C   -4.2447572376  -3.3790741770   0.3546533171
C   -2.2837161728  -6.3960620870   0.8618383421
C   -4.7199903159   0.2236747806   0.2479039228
H    4.5773295525   3.1259547231   0.5399296240
H    5.0149005470   2.6771321991  -1.0950651737
H    2.2987840130   2.0513961981   1.4091231149
H    3.2833137633   2.6678401806  -2.7012859721
H    0.9110218012   2.5656793246  -3.3004148754
H    5.6562388183   1.1902927140   0.9313781548
H   -1.9256698143   0.0441651849   0.9573281387
H    3.1523494259  -1.2258513003   0.4728513334
H    3.4506187001  -1.9164479081  -1.1430613998
H    2.6246342488  -0.3549073647  -0.9915745854
H   -3.2573538482   4.0288208960  -3.1233570990
H   -3.7206955998   2.8097455986  -1.9202870172
H   -3.1305157454   2.3028743480  -3.5223029342
H   -5.2120181724  -3.7662148152   0.0703661557
H   -2.6787747258  -7.3980803091   0.7205897690
H   -1.9416641657  -6.2882984335   1.8905352947
H   -1.4442215907  -6.2440558766   0.1843906088
H   -4.4160276044   0.5339596958   1.2478012121
H   -3.9685833574   0.5253480507  -0.4806812564
H   -5.6632838442   0.7035926368   0.0029140265
H    0.0683282871  -2.7192479026   1.6189954929
*