ATOMS
1  O        -5.980845    1.458433    1.521539    R=1.72
2  C        -6.460970    0.219093    1.709963    R=2.00
3  C        -7.823512   -0.036595    1.436532    R=2.00
4  C        -8.304323   -1.329607    1.643044    R=2.00
5  C        -7.486212   -2.374330    2.102202    R=2.00
6  C        -6.140712   -2.091031    2.349550    R=2.00
7  C        -5.614205   -0.806885    2.167105    R=2.00
8  H        -1.642093   -0.760641    2.147113    R=1.30
9  H        -9.357596   -1.532425    1.431357    R=1.30
10 H        -5.475947   -2.886738    2.695022    R=1.30
11 H        -4.529858   -1.031895    0.072491    R=1.30
12 Nb       -4.332243    2.397269    1.030029     R=2.025
13 H        -2.045884    0.841971    2.803595    R=1.30
14 O        -2.445948    2.748111    0.595616    R=1.72
15 N        -3.401715    0.143026    1.375770    R=1.83
16 O        -4.530359    1.638367   -0.795138    R=1.72
17 C        -1.280511    2.111558    0.328743    R=2.00
18 C        -1.006739    0.867962    0.924276    R=2.00
19 C         0.193236    0.222289    0.625589    R=2.00
20 C         1.130218    0.781487   -0.251071    R=2.00
21 C         0.828313    2.020841   -0.826446    R=2.00
22 C        -0.363344    2.702634   -0.559734    R=2.00
23 C        -1.990187    0.251458    1.877891    R=2.00
24 H         0.392469   -0.752247    1.078654    R=1.30
25 H         1.540225    2.473251   -1.521818    R=1.30
26 C        -3.613883    1.024835   -1.578072    R=2.00
27 C        -3.265434    1.585091   -2.822493    R=2.00
28 C        -2.267140    0.952766   -3.569033    R=2.00
29 C        -1.617090   -0.207246   -3.125745    R=2.00
30 C        -2.013734   -0.755963   -1.902349    R=2.00
31 C        -3.002896   -0.155147   -1.122620    R=2.00
32 H        -1.972161    1.395764   -4.524171    R=1.30
33 H        -1.521619   -1.657031   -1.528269    R=1.30
34 C        -3.470132   -0.754796    0.171720    R=2.00
35 H        -2.905960   -1.677635    0.390899    R=1.30
36 C        -4.177425   -0.513716    2.488429    R=2.00
37 H        -3.670288   -1.455356    2.760493    R=1.30
38 H        -4.101384    0.158849    3.356340    R=1.30
39 H        -5.017194    2.669367   -3.475457    R=1.30
40 H        -3.879604    3.635294   -2.540391    R=1.30
41 O        -5.280596    3.984017    0.507215    R=1.72
42 H        -8.708397    1.922611    1.626911    R=1.30
43 H        -7.255521   -4.491666    2.481147    R=1.30
44 H         2.191843   -0.774742   -1.309565    R=1.30
45 H         0.154789    4.381212   -1.805186    R=1.30
46 H        -3.493046    3.202084   -4.228657    R=1.30
47 H        -0.569775   -0.599405   -4.982294    R=1.30
48 C        -8.701047    1.072065    0.929225    R=2.00
49 H        -8.327978    1.460552   -0.030123    R=1.30
50 H        -9.731593    0.724132    0.788746    R=1.30
51 C        -8.052462   -3.752569    2.327513    R=2.00
52 H        -8.703038   -3.772925    3.215784    R=1.30
53 H        -8.663719   -4.078268    1.473621    R=1.30
54 C        -0.695207    4.009620   -1.219825    R=2.00
55 H        -1.555320    3.890636   -1.895514    R=1.30
56 H        -0.978714    4.773991   -0.482082    R=1.30
57 C         2.396860    0.043981   -0.601370    R=2.00
58 H         3.131763    0.710558   -1.071401    R=1.30
59 H         2.860427   -0.407032    0.287387    R=1.30
60 C        -0.475518   -0.803971   -3.907231    R=2.00
61 H         0.484489   -0.377043   -3.573736    R=1.30
62 H        -0.414349   -1.891801   -3.766435    R=1.30
63 C        -3.944286    2.839212   -3.296858    R=2.00
64 C        -6.336052    4.159850   -0.425370    R=2.00
65 H        -6.354425    5.208280   -0.756848    R=1.30
66 H        -7.299054    3.917441    0.051345    R=1.30
67 H        -6.197633    3.501564   -1.297961    R=1.30
68 H        -2.689057    3.903965    2.586332    R=1.30
69 O        -3.660307    3.856748    2.744921    R=1.72
70 O        -3.859622    2.428047    3.017458    R=1.72
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



AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

