! 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   -0.5508972429   1.9325673367   1.3492525254
S    4.9811045168  -0.2546652090  -0.6675698547
O   -1.7583295046   2.6408990116   0.9698676694
O    0.1200582155   2.2589353318   2.5868435322
O   -1.6921207764   2.9823108455  -2.3734752816
O    5.8961162473  -1.1531929223   0.0176156691
O    5.2589758946   0.1695107220  -2.0323072786
O   -1.8284437351   0.9199802282  -1.5177155359
O    1.0505722331  -0.4991343457   1.8604134094
O   -3.3184699108  -5.4377859623   0.2780748221
O   -5.0201449671  -1.1206235309   0.3334148379
N    4.9015236350   1.1113419474   0.2384101973
N   -1.0037245646   0.3345822804   1.3653201760
N   -0.6047117635  -1.9506273322   1.3699402015
N   -1.9599346745  -3.6901951571   0.8297995321
N   -2.8226993743  -1.4950685349   0.8383891290
C    0.6246070639   2.0619650017   0.0248183248
C    2.9165899611   2.3234735416  -0.6493849101
C    4.3810063106   2.3586620705  -0.2977462802
C    1.9640285711   2.1617929867   0.3521775866
C    0.1945066543   2.1480060886  -1.3007128376
C    2.4944544477   2.4140077050  -1.9668183075
C    1.1460688783   2.3430692530  -2.2893637925
C   -1.2262484416   1.9431188205  -1.7153319919
C    3.3822063628  -1.0334850771  -0.6468578169
C   -0.1090250228  -0.6829541375   1.5587311988
C   -1.8580953226  -2.3848312020   0.9949201073
C   -3.0228982285   2.8900312371  -2.8906460862
C   -3.1525310904  -4.1423603946   0.4707797181
C   -4.0169183592  -1.9633779807   0.4883166799
C   -4.2520502750  -3.3128090654   0.2831878318
C   -2.1997075195  -6.3053270198   0.4383242167
C   -4.7973731578   0.2716552024   0.5427312909
H    4.5657019935   3.1128972946   0.4669607719
H    4.9702334132   2.6483720556  -1.1662273574
H    2.2751459035   2.1161094728   1.3872606416
H    3.2204109665   2.5433591797  -2.7592940176
H    0.8435214139   2.4158597288  -3.3256048730
H    4.7773903134   0.9515158941   1.2307792446
H   -1.9475073170   0.0864031038   1.0361882671
H    2.6413137419  -0.3957693939  -1.1222167787
H    3.0922235136  -1.2451716540   0.3794372924
H    3.4643084881  -1.9669487341  -1.2032746057
H   -3.1967949257   3.8173384148  -3.4281884431
H   -3.7512468937   2.7994521765  -2.0849248968
H   -3.1281133411   2.0484965104  -3.5745803615
H   -5.2214923318  -3.6929122837  -0.0042338592
H   -2.5695675693  -7.3036084791   0.2192741162
H   -1.8117173613  -6.2823205855   1.4567695866
H   -1.3965153788  -6.0607819449  -0.2571287198
H   -4.4314449111   0.4785056716   1.5488810759
H   -4.1064960365   0.6797847703  -0.1950417332
H   -5.7673211217   0.7459224963   0.4179456762
H    0.0754368222  -2.6872867233   1.5040672253
*