! 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    1.5321503594  -1.9820531516  -0.1332868702
O    1.8154025509  -2.9236710928  -1.1928736158
O    1.0894673338  -2.4594834493   1.1637276684
O    2.3953222417  -0.6782409424   3.4560514099
O    0.9855865290   0.4370802547   2.1219679727
O   -4.7199236891   2.6688179965  -1.5440877423
O    1.2865350404  -0.3238470428  -2.5745228301
N    0.3233051316  -0.9501436203  -0.6139892254
N   -0.7190382411   0.5583296112  -2.0358319354
N   -1.9806075864   0.1979722467  -0.1215928466
N   -2.7113511402   1.6314967611  -1.8385554494
N   -4.0507439512   1.3222927461   0.0789888462
N   -3.3014345492  -0.0780708943   1.7221911638
C    2.9568239998  -0.9557741320   0.1040419902
C    3.1063507005  -0.2317722137   1.2864626928
C    3.9474531677  -0.9614005050  -0.8652235989
C    4.2747247057   0.4897818506   1.4835205989
C    5.0992968873  -0.2164210958  -0.6628186809
C    5.2619179484   0.5050989707   0.5081457703
C    2.0279458682  -0.1314579377   2.3175623800
C    0.3666804436  -0.2553686902  -1.7904737769
C   -1.8445287412   0.7951225383  -1.2889518985
C   -3.1114795146   0.4928426863   0.5398204022
C   -3.7919801480   1.8490814191  -1.1002651812
C   -4.5818033129   3.2823901522  -2.8351707454
C    1.4595552194  -0.6349333200   4.5371734057
C   -4.9862400283   2.3555099939  -3.9568212721
C   -2.3694308474  -0.9887934941   2.3421000857
H    3.8345867690  -1.5425060368  -1.7688451957
H   -0.4661905135  -0.7661637587   0.0258591288
H    4.4128419758   1.0550961712   2.3957911880
H    5.8706590446  -0.2109937387  -1.4204249866
H    6.1631058827   1.0804855936   0.6711781222
H   -5.2487816873   4.1422173224  -2.7922640149
H   -3.5654915065   3.6526607255  -2.9714927426
H   -4.1555946054   0.1505358898   2.2036492906
H    0.5529241319  -1.1887876754   4.2928390225
H    1.9549633685  -1.1126735584   5.3772240938
H    1.2015783949   0.3896789889   4.8027644162
H   -4.9603063868   2.9067060133  -4.8978268804
H   -4.3119417978   1.5050803117  -4.0523931589
H   -6.0019035135   1.9831659145  -3.8191588393
H   -2.2424929264  -1.9035121765   1.7616381660
H   -2.7639063845  -1.2617264644   3.3167601910
H   -1.3929156495  -0.5283918737   2.4879402224
H   -0.6728938801   1.0602636791  -2.9132213967
*