ATOMS
1  O        -3.765839    0.396563    3.000546   R=1.72
2  C        -4.341974   -0.813267    3.106240   R=2.00
3  C        -5.293649   -1.012728    4.136385   R=2.00
4  C        -5.926275   -2.252726    4.234000   R=2.00
5  C        -5.657794   -3.306667    3.348824   R=2.00
6  C        -4.688308   -3.093814    2.367063   R=2.00
7  C        -4.008799   -1.874805    2.242484   R=2.00
8  H        -1.484688   -1.720736   -0.821338   R=1.30
9  H        -6.658538   -2.400496    5.032542   R=1.30
10 H        -4.431547   -3.904567    1.680045   R=1.30
11 H        -4.812017   -0.754653    0.135997   R=1.30
12 Nb       -2.703665    1.599410    1.842783   R=2.025
13 H        -0.688288   -0.787290    0.466631   R=1.30
14 O        -1.483325    2.023292    0.328174   R=1.72
15 N        -2.758732   -0.570976    0.429495   R=1.83
16 O        -4.183328    1.899228    0.531571   R=1.72
17 C        -1.130345    1.671240   -0.921491   R=2.00
18 C        -1.115925    0.321879   -1.309138   R=2.00
19 C        -0.732767   -0.017298   -2.608694   R=2.00
20 C        -0.360210    0.954788   -3.541190   R=2.00
21 C        -0.377571    2.293794   -3.127696   R=2.00
22 C        -0.755912    2.676578   -1.838858   R=2.00
23 C        -1.463790   -0.740648   -0.311924   R=2.00
24 H        -0.742187   -1.070741   -2.901500   R=1.30
25 H        -0.095062    3.074743   -3.839302   R=1.30
26 C        -4.270904    1.801332   -0.808232   R=2.00
27 C        -4.520766    2.946037   -1.590780   R=2.00
28 C        -4.576384    2.790953   -2.979045   R=2.00
29 C        -4.406865    1.548800   -3.605983   R=2.00
30 C        -4.194398    0.427539   -2.796872   R=2.00
31 C        -4.121641    0.542613   -1.409023   R=2.00
32 H        -4.742014    3.678561   -3.596151   R=1.30
33 H        -4.050599   -0.553372   -3.257243   R=1.30
34 C        -3.927844   -0.639979   -0.510212   R=2.00
35 H        -3.834216   -1.561504   -1.112175   R=1.30
36 C        -2.848303   -1.788877    1.294376   R=2.00
37 H        -2.864122   -2.676886    0.637249   R=1.30
38 H        -1.910835   -1.823822    1.861870   R=1.30
39 H        -5.708055    4.360565   -0.469704   R=1.30
40 H        -3.983535    4.428970   -0.118281   R=1.30
41 O        -3.701421    3.027309    2.747821   R=1.72
42 H        -4.683240    0.626285    5.401738   R=1.30
43 H        -5.903016   -5.401669    2.866681   R=1.30
44 H        -0.878985    0.678125   -5.623403   R=1.30
45 H        -0.405805    4.770878   -2.205105   R=1.30
46 H        -4.608512    5.099935   -1.655049   R=1.30
47 H        -4.988146    2.217362   -5.584220   R=1.30
48 C        -5.598147    0.095582    5.104996   R=2.00
49 H        -6.261065    0.849621    4.654266   R=1.30
50 H        -6.095658   -0.296726    6.000837   R=1.30
51 C        -6.396776   -4.615997    3.453514   R=2.00
52 H        -6.463264   -4.956495    4.496812   R=1.30
53 H        -7.428413   -4.520467    3.079828   R=1.30
54 C        -0.801018    4.116824   -1.417789   R=2.00
55 H        -1.834742    4.422237   -1.198436   R=1.30
56 H        -0.226885    4.283211   -0.494606   R=1.30
57 C        -0.005243    0.582826   -4.958376   R=2.00
58 H         0.780846    1.235844   -5.362721   R=1.30
59 H         0.343637   -0.456590   -5.025689   R=1.30
60 C        -4.381042    1.435182   -5.108390   R=2.00
61 H        -3.351554    1.543088   -5.487244   R=1.30
62 H        -4.750903    0.457321   -5.446286   R=1.30
63 C        -4.710130    4.282793   -0.929504   R=2.00
64 O        -1.098203    0.136918    2.567889   R=1.72
65 H        -0.472321    2.642996    2.328843   R=1.30
66 O        -1.314147    2.721804    2.810264   R=1.72
67 C        -5.102256    3.173036    2.828996   R=2.00
68 S        -0.885560    0.201795    4.108184   R=2.16
69 C        -0.983878   -1.528841    4.616639   R=2.00
70 C         0.890433    0.441102    4.299204   R=2.00
71 H         1.133834    0.309076    5.360878   R=1.30
72 H         1.103656    1.469167    3.988202   R=1.30
73 H         1.421621   -0.284393    3.671755   R=1.30
74 H        -0.732449   -1.576692    5.683439   R=1.30
75 H        -0.294866   -2.135543    4.017486   R=1.30
76 H        -2.023979   -1.840532    4.462538   R=1.30
77 H        -5.336396    3.969098    3.553261   R=1.30
78 H        -5.584126    2.238464    3.160558   R=1.30
79 H        -5.524418    3.441345    1.847151   R=1.30
END


SOLVATION
    Surf Esurf
    Solvent name=Chloroform cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

BASIS
type TZ2P
core Small
createoutput None
END

XC
GGA PBE
DISPERSION Grimme3
END

RELATIVISTIC Scalar ZORA

GEOMETRY
END

AnalyticalFreq
End

ScanFreq -1000 0

NumericalQuality Good

NOPRINT LOGFILE

