! 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   -1.4784805811  -1.3862121251   0.4232526489
O   -0.4857552790  -0.7172881773  -0.7032274092
O   -1.1106729342  -0.8376230837   1.7042797783
O   -1.3632949431  -2.7957762371   0.1518416100
N    1.8621208830   2.4678348329   0.1132174326
N   -0.2736138480   1.4952199463  -0.1879214617
N   -2.9824058356  -0.9135989041   0.0387019264
N   -0.0335134933   3.7257898832   0.3201783494
C    2.3090691009  -1.2176527272  -0.5781467176
C    2.4598676420  -2.0068077684   0.7250422872
C    1.6918277676   0.1338541063  -0.3709810776
C    3.0452465210  -3.4017911472   0.5300626868
C    2.4340379599   1.2955481497  -0.1044391768
C    0.3244023380   0.3476750011  -0.3881718901
C    2.1842496094  -4.3129537849  -0.3347423718
C    0.5261607829   2.5301199460   0.0717550526
C    3.9278026788   1.2579888217  -0.0578010962
C   -1.4449006575   4.0099141697   0.2105629027
C   -3.5450789899  -1.4276726361  -1.2055403595
C   -3.3936378691   0.4444900321   0.3737256180
C   -1.9155981175   4.2428493302  -1.2163722413
H    3.2897188314  -1.1089407750  -1.0480120390
H    1.7057602330  -1.7874268277  -1.2861957760
H    1.4854761223  -2.0933255188   1.2148414624
H    3.0923601962  -1.4428116611   1.4172241366
H    4.0480480605  -3.3234403712   0.0979316077
H    3.1764098516  -3.8609722640   1.5134524338
H    2.1613726475  -3.9921295437  -1.3771901285
H    2.5605025476  -5.3369743001  -0.3253315493
H    1.1521768413  -4.3366599202   0.0216175382
H    4.3442352495   0.9912722232  -1.0312115796
H    4.2889372760   0.5168106976   0.6565383423
H    4.3241360499   2.2302219802   0.2263617370
H    0.6049843561   4.4972497282   0.4223845672
H   -2.0075865925   3.1935014388   0.6635224114
H   -1.6407019368   4.8951594185   0.8156678944
H   -3.1972961491  -0.8717334095  -2.0793422248
H   -4.6273095920  -1.3316459843  -1.1429374472
H   -3.3166949690  -2.4813736678  -1.3359638216
H   -3.0308083228   0.7313382713   1.3557318096
H   -3.0549869346   1.1738958009  -0.3638518792
H   -4.4816251841   0.4536929013   0.4063508409
H   -2.9843792565   4.4618651934  -1.2323245938
H   -1.7450376185   3.3651925989  -1.8405609559
H   -1.3958950904   5.0882634547  -1.6700148957
*