! 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 "1-OCTANOL"
end
*xyz 0 1
S   -1.5986561973   1.7283680921   0.0605278187
O   -4.0054726480  -1.3522769449   0.0121131128
O   -2.3765178820   2.0487960920   1.2327564771
O   -1.2274720497   2.7743681939  -0.8666541176
O   -0.9573259734  -0.7384983995   1.5933348264
O    5.7537611325  -0.1148903393   2.4078060512
O    3.6248065526   3.2465739967   0.0183299406
N   -2.4268528045   0.5337586664  -0.6848226635
N   -0.1342241112   1.0615164254   0.4745736936
N    1.2691356207  -0.3612802237   1.6502986997
N    3.5087469443  -0.2448891854   2.0224227295
N    2.4358655942   1.4587759032   0.7955303868
C   -4.2192759903  -3.3942274004  -1.0956836918
C   -5.5717495401  -3.6501664654  -0.4810877097
C   -4.3773841034  -4.2554781635   0.1434477028
C   -3.6068850115  -2.0621078986  -0.9063650254
C   -2.5155753294  -1.6067277192  -1.8032055610
C   -1.9351768915  -0.3214709786  -1.6681804513
C   -2.0116126999  -2.4531471588  -2.7955872718
C   -0.9087353577   0.0666384337  -2.5270853874
C   -0.9799628951  -2.0718477606  -3.6295402187
C   -0.4340975058  -0.8048000460  -3.4901114986
C   -0.0156553886  -0.0513356364   1.2659567615
C    2.4517835532   0.3233432073   1.4735434425
C    4.6575543428   0.4010110328   1.8844252352
C    3.5930580895   2.1012115192   0.6726308084
C    4.7710056356   1.6119739729   1.2106362726
C    5.6705308693  -1.3616448429   3.0926240374
C    2.4170738383   3.7632796126  -0.5340415325
H   -4.0140067928  -3.9292997886  -2.0092722199
H   -6.0538806957  -2.8250264078   0.0255127466
H   -6.2358314866  -4.2871683506  -1.0497478176
H   -4.1957519725  -5.3140037347   0.0152164301
H   -4.0199621036  -3.8420734638   1.0774615352
H   -2.4218912231  -3.4435827291  -2.9215739802
H   -0.4808207991   1.0563494089  -2.4679741708
H   -3.1378698891   0.0823901843  -0.0906739541
H   -0.6106098155  -2.7534104386  -4.3829404927
H    0.3659534781  -0.4811730928  -4.1427090263
H    1.3462538892  -1.2099281934   2.1954323854
H    5.7115215648   2.1335448289   1.1122096953
H    5.3336266625  -2.1619216030   2.4338820519
H    5.0086570499  -1.3054303397   3.9565903344
H    6.6807200780  -1.5779957994   3.4300787320
H    1.6647486578   3.9454450653   0.2341368451
H    2.0121558851   3.1056656628  -1.3042787213
H    2.6856104451   4.7119225830  -0.9908819769
H    0.7218050321   1.6076904038   0.2973456640
*