! 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   5.4616090873   2.9255314683  -1.0082274858
O   -2.3487668143   0.1343439239   2.0314803741
N   -0.9177753810  -2.7091399560   0.2770195763
N    0.4046152389  -2.7159739835   0.0921025022
N   -0.5885580426  -4.1035364338  -1.3548560304
C   -1.8242549736  -0.4480382358   0.8534870862
C   -2.7670273470  -0.3219472490  -0.3578617786
C   -0.5940539001   0.3334354269   0.3575941419
C   -2.6244472148   1.1557733698  -0.7615291777
C   -1.2075041365   1.5757288023  -0.3082885911
C   -4.1970596023  -0.8719836467  -0.2489629860
C   -1.5399046418  -1.8892671299   1.2889344926
C    0.4530892914   0.6306728804   1.4274547488
C   -5.1255782498  -0.1403226766   0.7174695873
C   -4.8322148996  -0.9223941940  -1.6376803479
C    1.7051592759   1.2159610482   0.8377244492
C   -1.4952288980  -3.5427706026  -0.5916805112
C    1.9728585307   2.5799374935   0.8952852780
C    2.6247189002   0.3925639986   0.1896190460
C    3.1216998611   3.1155184558   0.3287953967
C    3.7781506099   0.9068116113  -0.3805061789
C    0.5557614285  -3.5617717627  -0.8951188253
C    4.0173029365   2.2707178215  -0.3047922998
H   -2.2848399437  -0.9021828446  -1.1544837944
H   -0.1182089485  -0.2666421840  -0.4233943559
H   -3.3825436044   1.7779659591  -0.2795164558
H   -2.7671006839   1.2874577467  -1.8337993467
H   -0.5964362545   1.9222442604  -1.1412806256
H   -1.2572455491   2.4098630097   0.3973179188
H   -4.1240633693  -1.9090035240   0.1019201665
H   -2.4708409901  -2.3756280170   1.5832138965
H   -0.8908279889  -1.8991156674   2.1650549932
H    0.7118880952  -0.2934881241   1.9513228660
H    0.0428258093   1.3116123026   2.1763996321
H   -2.6657818247   1.0234165327   1.8407894033
H   -5.2345226857   0.9167000134   0.4654375472
H   -6.1253261231  -0.5774338943   0.6737083941
H   -4.7916668836  -0.2069860074   1.7508905351
H   -5.8056399556  -1.4155763479  -1.6048752131
H   -4.2109072656  -1.4737628915  -2.3471241842
H   -4.9903638639   0.0779770792  -2.0470633021
H   -2.5602729204  -3.7145316801  -0.6253943911
H    1.2789880055   3.2452041528   1.3950456668
H    2.4374862158  -0.6738482348   0.1324963352
H    3.3129990506   4.1786908264   0.3872147822
H    4.4826170430   0.2499752441  -0.8731491420
H    1.5287706846  -3.8026284978  -1.2945565631
*