! 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   -1.6266595620  -1.3987020567   0.1169155791
O   -0.3759018446  -0.9583920666  -0.8583730791
O   -1.4382816981  -0.7951268826   1.4111795002
O   -1.6145668101  -2.8309884337  -0.0409824460
N    1.9121176672   2.3255928268  -0.3342447310
N   -0.1986632949   1.2610843523  -0.3287386806
N   -2.9822251179  -0.8294926111  -0.5683272806
N    0.0214128321   3.4865948800   0.2120287334
C    2.4339247855  -1.3286694706  -1.1191835671
C    3.0007915147  -2.0375239067   0.1162966945
C    1.7734241714  -0.0139374887  -0.8172600314
C    1.9573450093  -2.4462812262   1.1469229957
C    2.4912579307   1.1829673780  -0.6676806146
C    0.4064237592   0.1425732702  -0.6389621331
C    2.5714413722  -3.1796491141   2.3299000151
C    0.5882108886   2.3231584947  -0.1526709569
C    3.9700645283   1.2253892887  -0.8859690157
C   -1.3552620147   3.6299948197   0.6268981438
C   -3.3379816965  -1.3626819761  -1.8795632354
C   -3.3604823501   0.5635200720  -0.3665293017
C   -1.6410073314   3.0889901190   2.0189375196
H    3.2463735387  -1.1678430086  -1.8318885667
H    1.7327692921  -1.9975645489  -1.6209354334
H    3.7502336611  -1.4006238858   0.5969392106
H    3.5381334845  -2.9286211150  -0.2230755338
H    1.4280448758  -1.5628369313   1.5153441754
H    1.2049127353  -3.0834716589   0.6739170911
H    3.3066441463  -2.5579395447   2.8453420658
H    1.8126102528  -3.4621899445   3.0612328201
H    3.0786449970  -4.0938365933   2.0145056115
H    4.3445092294   2.2374336515  -0.7506272387
H    4.2303798267   0.8944361395  -1.8930286584
H    4.4982637663   0.5709475253  -0.1912436827
H    0.6616062373   4.2324668309   0.4298451808
H   -1.5865001493   4.6943086918   0.5888650010
H   -2.0018875789   3.1474457952  -0.1059638439
H   -4.4003486132  -1.1820690354  -2.0315482856
H   -3.1768422378  -2.4353866287  -1.9283913970
H   -2.7850309690  -0.8763722490  -2.6866004151
H   -4.4406301464   0.6256591379  -0.4884825033
H   -3.1182737033   0.8938839954   0.6380681666
H   -2.8838158104   1.2267226427  -1.0886577265
H   -1.0307860287   3.5932251744   2.7699697632
H   -1.4418508229   2.0191523500   2.0827922735
H   -2.6880545712   3.2513166673   2.2799455041
*