! 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   5.1952247493   0.9691605078   0.5235562139
O   -1.3228820153   0.3240187686  -1.4899516077
N   -0.4891102616  -2.1627856758  -0.1306740208
N   -0.3006156495  -2.3040775441  -1.4451963063
N   -0.4882969983  -4.3057275558  -0.4749958316
C   -1.6058861067   0.0720079417  -0.1326094800
C   -3.0797232473  -0.4232772881   0.0313056653
C   -1.6004436269   1.4401167250   0.6031853736
C   -3.8473980143   0.8819028236  -0.2107570929
C   -3.0564716498   1.9565803854   0.5322358690
C   -0.5398331031  -0.8492050271   0.4780738901
C   -0.6173900801   2.4866285503   0.0642048251
C   -3.3543812039  -0.9219747095   1.4529127723
C   -3.5212647089  -1.4975603346  -0.9579453191
C    0.8363571603   2.1201226583   0.1644472188
C   -0.5970922586  -3.3639452211   0.4351754323
C    1.5616254950   1.7045180770  -0.9491381043
C    1.4942335663   2.1731786107   1.3918763631
C    2.8989384354   1.3498519532  -0.8490735460
C    2.8295115559   1.8201185741   1.5140895816
C   -0.3114161141  -3.6049269593  -1.6081952129
C    3.5224195254   1.4082060393   0.3865677361
H   -1.3410521631   1.2570466051   1.6508837361
H   -4.8870134851   0.8112985009   0.1171716634
H   -3.8675928001   1.1002408865  -1.2813460743
H   -3.1136305179   2.9209265615   0.0233440231
H   -3.4526884952   2.1171430401   1.5365669401
H   -0.7146105454  -0.9955960468   1.5419503265
H    0.4462364774  -0.3959925738   0.3743030251
H   -0.7848207818   3.4000622986   0.6423526155
H   -0.8690190084   2.7323063191  -0.9683013203
H   -4.4268553292  -1.0734182243   1.5927345788
H   -2.8766671219  -1.8826582852   1.6559893779
H   -3.0278968514  -0.2266198681   2.2284816176
H   -3.0662339576  -2.4709584024  -0.7696885107
H   -4.6014083468  -1.6426894350  -0.8778553946
H   -3.3161075494  -1.2201044734  -1.9921536511
H   -1.0470134236  -0.5021497543  -1.9144944225
H   -0.7480005625  -3.5048363689   1.4941010139
H    1.0756349828   1.6477776636  -1.9141447426
H    0.9594976578   2.5015536495   2.2758297035
H    3.4441980791   1.0300513803  -1.7270749879
H    3.3225196803   1.8729016213   2.4756817762
H   -0.1837143114  -4.0603585914  -2.5778974082
*