! 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   -0.5520780463   1.9240812417   1.3408367305
S    4.9718320760  -0.2527134716  -0.6784701394
O   -1.7591171847   2.6351947031   0.9652312930
O    0.1155936932   2.2402104109   2.5832344594
O   -1.6787786602   3.0367980163  -2.3678043500
O    5.8910161659  -1.1570427300  -0.0069738121
O    5.2403505504   0.1824472207  -2.0411342902
O   -1.8281770248   0.9630809426  -1.5402803611
O    1.0514706994  -0.5052440513   1.8412583116
O   -3.3205205731  -5.4641946519   0.3354305312
O   -5.0179329259  -1.1453621920   0.3099861353
N    4.8994910803   1.1064755879   0.2391376970
N   -1.0027686385   0.3255925059   1.3434804677
N   -0.6026716923  -1.9603567408   1.3595482108
N   -1.9594082913  -3.7074759786   0.8511415986
N   -2.8211225446  -1.5117439494   0.8238608946
C    0.6268713304   2.0682233423   0.0215694770
C    2.9215358878   2.3345834697  -0.6424110350
C    4.3849384654   2.3608942143  -0.2864722345
C    1.9657938117   2.1596752806   0.3538257653
C    0.2007549926   2.1777133170  -1.3037001197
C    2.5032004746   2.4474784740  -1.9592068039
C    1.1555094536   2.3866698448  -2.2862781408
C   -1.2197949915   1.9850175076  -1.7247203957
C    3.3738964779  -1.0300526710  -0.6499510178
C   -0.1080586207  -0.6915510583   1.5413741080
C   -1.8569525130  -2.3995093583   0.9938210571
C   -3.0113975108   2.9618743313  -2.8837988006
C   -3.1527126816  -4.1654870886   0.5020741592
C   -4.0151296136  -1.9856475101   0.4803304620
C   -4.2509720572  -3.3382407131   0.2978874999
C   -2.2058065027  -6.3313870379   0.5241695464
C   -4.7953532389   0.2500037803   0.4982155455
H    4.5698200951   3.1061873712   0.4868767856
H    4.9777404171   2.6573926333  -1.1500856194
H    2.2739012115   2.0969668674   1.3889372035
H    3.2314780262   2.5881422599  -2.7474555971
H    0.8559352604   2.4784770899  -3.3218117968
H    4.7725682733   0.9392847321   1.2299386504
H   -1.9466487924   0.0784218017   1.0151233510
H    3.4505357206  -1.9604290641  -1.2123056793
H    2.6287539971  -0.3895661927  -1.1157522235
H    3.0923636453  -1.2484645087   0.3777196715
H   -3.1104915725   2.1578915721  -3.6124846755
H   -3.1945970795   3.9156425200  -3.3697168354
H   -3.7364238407   2.8206510806  -2.0827292607
H   -5.2207226356  -3.7225243574   0.0170520627
H   -2.5772104092  -7.3331752327   0.3245316408
H   -1.8268094498  -6.2868241518   1.5453537043
H   -1.3958938799  -6.1049874218  -0.1694759078
H   -4.4467342856   0.4733488655   1.5071595476
H   -4.0908507516   0.6442260919  -0.2341910787
H   -5.7618747607   0.7239548072   0.3479067741
H    0.0795042153  -2.6943121294   1.4982156580
*