ATOMS
1 O      -5.990300000000       1.337690000000       1.636690000000     R=1.72
2 C      -6.516010000000       0.098170000000       1.689240000000     R=2.00
3 C      -7.872830000000      -0.096910000000       1.359370000000     R=2.00
4 C      -8.378450000000      -1.396110000000       1.428860000000     R=2.00
5 C      -7.588990000000      -2.495450000000       1.801970000000     R=2.00
6 C      -6.244510000000      -2.265200000000       2.106850000000     R=2.00
7 C      -5.695750000000      -0.979210000000       2.061380000000     R=2.00
8 H      -1.738560000000      -0.986140000000       2.126840000000     R=1.30
9 H      -9.428930000000      -1.558440000000       1.173640000000     R=1.30
10 H      -5.601440000000      -3.103250000000       2.386400000000     R=1.30
11 H      -4.586610000000      -1.049790000000      -0.025470000000     R=1.30
12 Nb      -4.336970000000       2.262190000000       1.204060000000     R=2.025
13 H      -2.104490000000       0.579350000000       2.870500000000     R=1.30
14 O      -2.413100000000       2.630620000000       0.779750000000     R=1.72
15 N      -3.461360000000       0.005290000000       1.380990000000     R=1.83
16 O      -4.506760000000       1.691830000000      -0.690220000000     R=1.72
17 C      -1.271370000000       1.964090000000       0.466290000000     R=2.00
18 C      -1.044510000000       0.682680000000       0.998690000000     R=2.00
19 C       0.126340000000       0.000800000000       0.664580000000     R=2.00
20 C       1.080980000000       0.558600000000      -0.191750000000     R=2.00
21 C       0.823560000000       1.832120000000      -0.710500000000     R=2.00
22 C      -0.335920000000       2.552570000000      -0.406320000000     R=2.00
23 C      -2.054270000000       0.048370000000       1.909430000000     R=2.00
24 H       0.284180000000      -1.001770000000       1.070240000000     R=1.30
25 H       1.545200000000       2.282470000000      -1.397100000000     R=1.30
26 C      -3.613380000000       1.112320000000      -1.521640000000     R=2.00
27 C      -3.251310000000       1.742330000000      -2.727120000000     R=2.00
28 C      -2.269530000000       1.133050000000      -3.513300000000     R=2.00
29 C      -1.651680000000      -0.070200000000      -3.145650000000     R=2.00
30 C      -2.063630000000      -0.687220000000      -1.960070000000     R=2.00
31 C      -3.035220000000      -0.111320000000      -1.141160000000     R=2.00
32 H      -1.961360000000       1.628050000000      -4.438130000000     R=1.30
33 H      -1.596760000000      -1.624540000000      -1.648170000000     R=1.30
34 C      -3.524980000000      -0.793900000000       0.105150000000     R=2.00
35 H      -2.975060000000      -1.737270000000       0.261150000000     R=1.30
36 C      -4.262850000000      -0.727310000000       2.430170000000     R=2.00
37 H      -3.767140000000      -1.690150000000       2.638950000000     R=1.30
38 H      -4.200920000000      -0.115640000000       3.342530000000     R=1.30
39 H      -4.976800000000       2.915450000000      -3.288720000000     R=1.30
40 H      -3.795820000000       3.791530000000      -2.317530000000     R=1.30
41 O      -5.164000000000       3.978550000000       0.810660000000     R=1.72
42 H      -8.733680000000       1.849790000000       1.718610000000     R=1.30
43 H      -7.403520000000      -4.643130000000       1.982080000000     R=1.30
44 H       2.082140000000      -0.925440000000      -1.401690000000     R=1.30
45 H       0.106700000000       4.109420000000      -1.821580000000     R=1.30
46 H      -3.447130000000       3.446260000000      -4.032060000000     R=1.30
47 H      -0.625930000000      -0.389030000000      -5.028030000000     R=1.30
48 C      -8.717730000000       1.072330000000       0.940550000000     R=2.00
49 H      -8.311950000000       1.545060000000       0.033740000000     R=1.30
50 H      -9.748760000000       0.758540000000       0.737900000000     R=1.30
51 C      -8.183520000000      -3.878040000000       1.877100000000     R=2.00
52 H      -8.861570000000      -3.970470000000       2.739670000000     R=1.30
53 H      -8.772990000000      -4.108640000000       0.978180000000     R=1.30
54 C      -0.597570000000       3.904160000000      -1.006220000000     R=2.00
55 H      -1.620570000000       3.966760000000      -1.400050000000     R=1.30
56 H      -0.498150000000       4.709290000000      -0.262030000000     R=1.30
57 C       2.311220000000      -0.214230000000      -0.591800000000     R=2.00
58 H       3.103380000000       0.453430000000      -0.955500000000     R=1.30
59 H       2.711740000000      -0.798300000000       0.248380000000     R=1.30
60 C      -0.526660000000      -0.646600000000      -3.964890000000     R=2.00
61 H       0.442300000000      -0.250530000000      -3.619540000000     R=1.30
62 H      -0.482250000000      -1.740520000000      -3.875550000000     R=1.30
63 C      -3.896990000000       3.042260000000      -3.116880000000     R=2.00
64 C      -6.239230000000       4.270040000000      -0.082760000000     R=2.00
65 H      -6.268210000000       5.351820000000      -0.274370000000     R=1.30
66 H      -7.191990000000       3.960820000000       0.372500000000     R=1.30
67 H      -6.103460000000       3.731500000000      -1.033190000000     R=1.30
68 O      -3.859190000000       2.580620000000       3.033750000000     R=1.72
69 O      -3.169420000000       5.907000000000       0.593780000000     R=1.72
70 O      -2.347850000000       5.351920000000       1.677610000000     R=1.72
71 H      -2.144640000000       4.455020000000       1.313460000000     R=1.30
72 H      -3.986400000000       5.351070000000       0.695600000000     R=1.30
73 H      -3.016010000000       3.058830000000       3.069230000000     R=1.30
END


SOLVATION
    Surf Esurf
    Solv 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

SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

