! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -1.8020776182  -1.5416403335   1.4275809169
S   -0.7474579016  -0.2766956534  -1.5990135229
O   -0.4594244740   0.6568618538  -2.6564329967
O   -1.2627389205  -1.5957336026  -1.8969494620
O    0.9882350147   1.5644116833  -0.1008143760
O    2.0053394465  -4.6145174680   0.2637238703
O    4.8724682449  -2.7611280032   3.4096439250
N   -2.2760129458   1.7621566512  -0.4544028768
N   -2.1799686782   2.6273620952  -1.4527220890
N   -2.8634255540   0.8853340937   1.5093109318
N    0.6178251208  -0.5901077411  -0.7051051816
N    2.2538449662  -0.0501971962   0.8487789828
N    2.1053695332  -2.3493980484   0.5354027122
N    3.5675625653  -1.4003344014   2.1227944803
C   -1.7820027791   0.4824414027  -0.4265030158
C   -2.7343537479   3.7885452145  -1.2628451451
C   -2.6429102911   4.7924600946  -2.3706413250
C   -2.9225006930   1.9627384450   0.7349362165
C   -2.1587725262   4.2520924448  -3.7078567133
C   -3.4154672326   4.1286567354  -0.0581013130
C   -3.5196807397   3.2176082329   0.9421003464
C   -2.1746389901  -0.0030476041   0.8061117435
C   -2.1179927224   5.3424238578  -4.7677824824
C    1.2696673139   0.3901115044  -0.0044218655
C    2.6526805734  -1.3292438569   1.1745329172
C    2.5210535902  -3.5654975270   0.8762139052
C    3.9689285259  -2.6187946034   2.4581940816
C    3.4783297038  -3.7716420006   1.8549085613
C    1.0106962586  -4.4114766974  -0.7366052694
C    5.3633984036  -1.5997983351   4.0733422942
H   -3.6291325351   5.2516987835  -2.4891493997
H   -1.9863989893   5.6018207137  -2.0321196941
H   -2.8189571333   3.4455867323  -4.0356121572
H   -1.1685627896   3.8071827501  -3.5953807917
H   -3.8522825456   5.1126483032   0.0407630719
H   -4.0347809854   3.4191068418   1.8703153110
H   -3.1007418700   5.7942145815  -4.9173041667
H   -1.4263844871   6.1416973533  -4.4948748708
H   -1.7928865831   4.9425601175  -5.7289004356
H    2.7162906492   0.6867994497   1.3654809077
H    3.8144963961  -4.7590659445   2.1350246870
H    0.1094007949  -3.9567167018  -0.3228388643
H    0.7622728404  -5.4015958055  -1.1093076126
H    1.3850754182  -3.8080118154  -1.5644416340
H    6.0669359283  -1.9638544400   4.8172680150
H    4.5637793464  -1.0534622999   4.5737081754
H    5.8813797843  -0.9299593045   3.3869304858
H    0.8904274873  -1.5674884770  -0.5290573367
*