! 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
Cl   2.9961779476   0.1069591743  -3.5626006200
S    1.1195124091   1.4853993559  -0.8897226120
O    1.2224882376   2.4504485578   0.1905222018
O    0.9273546184   1.9279693415  -2.2484898740
O    0.0445124797  -0.9940489748  -2.0844282704
O   -3.0428631125   1.7918330502   2.6155470517
O   -5.9153088856  -1.5299319008   1.1123553146
N    3.0725337814  -0.0481103319   0.2845188397
N    4.2135702113  -0.8760904588  -1.4513888912
N   -0.1417109490   0.5184309966  -0.4016246019
N   -1.7964650010  -1.0685303589  -0.7763310155
N   -2.3933674674   0.3815267438   0.9404492555
N   -3.8478530099  -1.3079112535   0.1734509407
C    2.4934396534   0.4495263473  -0.8688055001
C    4.1184094178  -0.8445204999  -0.1248584158
C    3.2329747980  -0.1068480197  -1.8980888359
C    2.7691165714   0.1285870051   1.6008581121
C    4.9113202593  -1.4856386677   0.8375408735
C    3.5269814937  -0.4958844760   2.5389059833
C    4.6148750438  -1.3099328566   2.1583802250
C   -0.5856763602  -0.5384769879  -1.1575899297
C   -2.7119830822  -0.6367133287   0.1589230710
C   -3.3109671469   0.7741471425   1.8190949182
C   -4.7531180292  -0.9076394871   1.0547681394
C   -4.5429386526   0.1526353584   1.9298092246
C   -1.7905386984   2.4590031875   2.4882094128
C   -6.1688840133  -2.6023855803   0.2086895888
H    1.9393476784   0.7681221925   1.8512703142
H    5.7345815473  -2.1010236718   0.5042119614
H   -0.7648587427   0.8623941452   0.3443519157
H    3.2824286143  -0.3519984416   3.5808216148
H    5.2121718951  -1.7938035394   2.9184727076
H   -2.0963911246  -1.8590135509  -1.3322199294
H   -5.2901147258   0.4731468086   2.6411230947
H   -1.8052833016   3.2561633587   3.2267282204
H   -1.6658514900   2.9004657443   1.4984421586
H   -0.9546849236   1.7936000432   2.7083646384
H   -5.4781082685  -3.4317385849   0.3620112496
H   -6.1142740052  -2.2769838964  -0.8303646012
H   -7.1805452171  -2.9348984300   0.4262759773
*