! 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   0.6040803891   0.1225565650  -2.5481376878
S   -1.5325543634  -0.8741679426  -0.0343119805
O   -1.6569956085  -1.8904120109  -1.0572379865
O   -2.4713581499  -0.8138850120   1.0557510389
O    0.0356518114   0.7855712720   1.8163617762
O    2.7688707293  -4.0834431146  -1.0378140610
O    6.2214174973  -1.9432223011   1.2082488409
N   -2.1483269241   1.8143172297  -0.4879209266
N   -3.1166620521   1.9211046823   0.4099369158
N   -0.7125388017   2.3769699136  -2.0979862040
N    0.0146681325  -1.0819701364   0.5311696424
N    1.9609241117  -0.3749610282   1.5758176270
N    2.3387594365  -2.2502103662   0.2538339681
N    4.0867694163  -1.1617693441   1.4008933990
C   -1.4343080088   0.6851787726  -0.7979408762
C   -3.6624919575   3.0984036124   0.5280196139
C   -4.7814327804   3.2306087391   1.5112457832
C   -1.6805248484   2.8125339422  -1.3009359206
C   -6.1425639374   3.3937275674   0.8279881049
C   -3.2595058178   4.2176288603  -0.2536657501
C   -2.2688113015   4.0808973477  -1.1717079962
C   -0.5692376471   1.0949631156  -1.7935926930
C   -6.5331598270   2.2032390011  -0.0329142838
C    0.6224278721  -0.1639187023   1.3458011425
C    2.8246729341  -1.3111560854   1.0475968664
C    3.2062708306  -3.1294041581  -0.2380936541
C    4.9416998409  -2.0434093189   0.9023332861
C    4.5574007076  -3.0796619604   0.0585743634
C    1.3835367333  -4.1289057286  -1.3688189126
C    6.6476546496  -0.8708880332   2.0445672081
H   -4.7929170571   2.3497693656   2.1550598941
H   -4.5906785358   4.0971125208   2.1492194895
H   -6.1494136259   4.3068950749   0.2260327542
H   -6.8906663898   3.5433878924   1.6094294486
H   -3.7464229688   5.1714265037  -0.1043721386
H   -1.9224510593   4.8968988844  -1.7895861327
H   -5.8632606104   2.0722599669  -0.8843697958
H   -6.5187806049   1.2748680782   0.5412296564
H   -7.5404698164   2.3277002772  -0.4323170034
H    2.3941546486   0.3140893950   2.1766937194
H    5.2640664597  -3.7911378721  -0.3432208528
H    1.2649165618  -4.9893646427  -2.0216727877
H    1.0676073223  -3.2352224627  -1.9086586402
H    0.7596401529  -4.2699914997  -0.4856222262
H    7.7241193778  -0.9853333878   2.1414234333
H    6.1910760358  -0.9225963278   3.0330192570
H    6.4293186710   0.0997433668   1.5988844609
H    0.5981033259  -1.8326242306   0.1336809768
*