! 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  -5.0563680150  -0.2569852826   1.1629633306
S   -2.0067450156  -1.5926856055  -0.1881383598
O   -1.6980682377  -1.8120319070  -1.5855105308
O   -2.9369416283  -2.4500032727   0.5022342358
O   -1.2473490246  -1.1499712136   2.6548346594
O    3.1166946942  -1.3257030867  -1.8379406751
O    5.4229231753  -0.1156240961   2.0061403385
N   -1.8099225362   1.1223117165  -0.3393050541
N   -0.5803035328   1.0834183615  -0.8315343729
N   -3.7217511277   1.9100807713   0.4695432865
N   -0.5236528809  -1.6174113462   0.5484153043
N    0.9699667813  -1.0509418066   2.2295984187
N    2.0367955969  -1.2260500271   0.1708775265
N    3.1970975017  -0.5991498671   2.1236001580
C   -2.5557831792   0.0356848396   0.0362083075
C   -0.0314716288   2.2385891201  -1.0863436680
C    1.3536721686   2.2109175899  -1.6484762188
C   -2.5495638348   2.2367522677  -0.0586841136
C    1.3630595411   2.1964691965  -3.1781360804
C   -0.7084300161   3.4711972841  -0.8703086628
C   -1.9662204342   3.4796070507  -0.3542363046
C   -3.7235937788   0.5822712427   0.5353971723
C    2.7745503315   2.0787863129  -3.7297317905
C   -0.3397833527  -1.2683143180   1.8645385402
C    2.1130146952  -0.9608772297   1.4640051972
C    3.1548110397  -1.1006890748  -0.5374513980
C    4.3068029155  -0.4852623239   1.4079297875
C    4.3563213552  -0.7269112564   0.0387105037
C    1.8734605184  -1.6768378244  -2.4429565026
C    5.3926555580   0.1720814009   3.4018433843
H    1.9078298504   3.0786193112  -1.2841141818
H    1.8679926165   1.3263832339  -1.2705400142
H    0.8889195183   3.1057103234  -3.5574569177
H    0.7558109352   1.3601228256  -3.5349590895
H   -0.2045177218   4.3969962552  -1.1104812814
H   -2.5130950230   4.3912079688  -0.1605433405
H    3.2531393076   1.1545886914  -3.3988706183
H    2.7719139646   2.0752406475  -4.8201493530
H    3.4033204076   2.9098810628  -3.4044751221
H    1.0949036180  -0.8245329368   3.2079665228
H    5.2646835527  -0.6206264293  -0.5360793972
H    2.0725927993  -1.7413900462  -3.5095669139
H    1.1064121231  -0.9208339530  -2.2708218564
H    1.5172059581  -2.6459919671  -2.0910857957
H    6.4048508858   0.4714578673   3.6610181893
H    5.1158265760  -0.7038583293   3.9887794118
H    4.7075405010   0.9887239045   3.6302989163
H    0.3073584357  -1.5695219747  -0.0614249025
*