! 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
S   -4.1663636748   0.3583939099  -1.4803811617
S   -0.8997737899  -0.8819649159  -1.0646199315
O   -3.9544521111  -0.9661668686  -2.0472930866
O   -5.5188654590   0.7339665392  -1.0756267406
O   -0.9375109123  -2.3090109369  -0.8264368907
O   -1.1947101340  -0.3436912442  -2.3705682566
O    0.1926702307   1.8048771079  -0.8052839107
O    3.6756340282  -3.0940663348   0.9673282500
O    6.2696115724   0.6188824677   1.9883975532
N   -1.2954078093  -0.0948162005   1.3631489118
N    0.6243929973  -0.4145150065  -0.6216289298
N    2.1883391760   1.1667323720   0.0420147066
N    2.9110853332  -0.9934358394   0.5049969870
N    4.2267545346   0.8955345580   1.0113494828
C   -3.1700677713   0.4758385160   0.0113559541
C   -3.5736215552   1.6400824954  -2.5797192916
C   -1.9088007866  -0.0751495428   0.2033926689
C   -3.7710871655   1.0737791661   1.1133132664
C   -3.4848401915   2.9931569516  -1.9048209729
C   -3.1105854345   1.0868660854   2.3274794693
C   -1.8752862765   0.4693210726   2.4114768638
C    0.9484832058   0.9112890674  -0.4899654518
C    3.1454133361   0.3070781191   0.5381398879
C    3.8621026034  -1.7882128759   0.9860085330
C    5.1649302343   0.0929133718   1.4939606782
C    5.0451706497  -1.2924399596   1.5070730440
C    2.4626363380  -3.6121444872   0.4261663292
C    6.4123839463   2.0367372637   1.9993231537
H   -4.3026956909   1.6377984261  -3.3940352477
H   -2.6160706476   1.3200261053  -2.9787966506
H   -4.7499585551   1.5236995078   1.0279148633
H   -4.4269885895   3.2965275015  -1.4512810236
H   -3.2291647265   3.7357345779  -2.6598313529
H   -2.7000502268   3.0184547069  -1.1494842666
H   -3.5535179737   1.5546629308   3.1945307959
H    1.2641398111  -1.1038267436  -0.2012417608
H   -1.3328940017   0.4269076796   3.3470267873
H    2.4165634884   2.1495609786   0.1168611210
H    5.8194065984  -1.9367402483   1.8973006350
H    1.5932675526  -3.2862400546   0.9988694024
H    2.5451437631  -4.6929664417   0.5027794244
H    2.3407967629  -3.3432785429  -0.6237938009
H    6.4062663746   2.4513352981   0.9911443880
H    7.3780459589   2.2298045752   2.4592147222
H    5.6319085840   2.5168499336   2.5897166538
*