ATOMS
1  O -3.739202 0.554195 2.959446    R=1.72
2  C -4.310003 -0.654578 3.016484    R=2.00
3  C -5.446266 -0.830622 3.844129    R=2.00
4  C -6.026362 -2.095948 3.922375    R=2.00
5  C -5.533264 -3.198644 3.20649    R=2.00
6  C -4.415196 -2.996007 2.396438    R=2.00
7  C -3.788411 -1.746745 2.295182    R=2.00
8  H -1.043165 -1.577577 -0.530558    R=1.30
9  H -6.900303 -2.227157 4.566397    R=1.30
10 H -4.004529 -3.833299 1.825933    R=1.30
11 H -4.500488 -0.946407 0.175405    R=1.30
12 Nb -2.606796 1.685282 1.804191     R=2.025
13 H -0.421965 -0.377701 0.62896    R=1.30
14 O -1.591635 2.196091 0.167808    R=1.72
15 N -2.50859 -0.459071 0.529626    R=1.83
16 O -4.246098 1.81372 0.627061    R=1.72
17 C -1.23129 1.778887 -1.060764    R=2.00
18 C -0.995108 0.414493 -1.289754    R=2.00
19 C -0.619704 -0.01508 -2.563382    R=2.00
20 C -0.470606 0.887186 -3.621508    R=2.00
21 C -0.703348 2.244631 -3.361334    R=2.00
22 C -1.08253 2.716957 -2.102465    R=2.00
23 C -1.175976 -0.547031 -0.156826    R=2.00
24 H -0.458498 -1.082576 -2.734957    R=1.30
25 H -0.597858 2.96728 -4.1752    R=1.30
26 C -4.367479 1.694623 -0.70747    R=2.00
27 C -4.835637 2.77495 -1.484061    R=2.00
28 C -4.898028 2.613256 -2.871466    R=2.00
29 C -4.520683 1.423462 -3.509053    R=2.00
30 C -4.096107 0.358357 -2.708795    R=2.00
31 C -4.015876 0.479238 -1.321304    R=2.00
32 H -5.234793 3.457958 -3.47919    R=1.30
33 H -3.790263 -0.581036 -3.176316    R=1.30
34 C -3.633642 -0.677341 -0.44639    R=2.00
35 H -3.385294 -1.557389 -1.06513    R=1.30
36 C -2.533169 -1.609857 1.484972    R=2.00
37 H -2.373361 -2.543638 0.91664    R=1.30
38 H -1.661513 -1.465787 2.137311    R=1.30
39 H -6.121938 3.925533 -0.182225    R=1.30
40 H -4.432335 4.418846 -0.144831    R=1.30
41 O -3.255226 3.265191 2.686877    R=1.72
42 H -5.205472 0.80974 5.222808    R=1.30
43 H -5.613841 -5.321332 2.798424    R=1.30
44 H -1.038337 0.276181 -5.615793    R=1.30
45 H -1.126396 4.778182 -2.725551    R=1.30
46 H -5.447886 4.840938 -1.553303    R=1.30
47 H -5.234611 1.99026 -5.475949    R=1.30
48 C -5.990349 0.338819 4.612943    R=2.00
49 H -6.36267 1.11838 3.931679    R=1.30
50 H -6.812301 0.028817 5.269857    R=1.30
51 C -6.205415 -4.54432 3.299937    R=2.00
52 H -6.350341 -4.847738 4.347139    R=1.30
53 H -7.201143 -4.525856 2.830257    R=1.30
54 C -1.363578 4.168622 -1.84481    R=2.00
55 H -2.425315 4.314342 -1.596887    R=1.30
56 H -0.786316 4.543293 -0.986966    R=1.30
57 C -0.127625 0.411857 -5.010132    R=2.00
58 H 0.507982 1.13552 -5.539088    R=1.30
59 H 0.39614 -0.55324 -4.986748    R=1.30
60 C -4.500573 1.317295 -5.012087    R=2.00
61 H -3.507853 1.591054 -5.405745    R=1.30
62 H -4.711689 0.292551 -5.348037    R=1.30
63 C -5.229613 4.060856 -0.813014    R=2.00
64 O -1.048302 0.946292 2.961368    R=1.72
65 H -0.136808 2.485532 1.739814    R=1.30
66 O -0.732277 2.617183 2.507047    R=1.72
67 C -4.582266 3.650087 2.997075    R=2.00
68 S -1.27212 -0.570952 4.580528    R=2.16
69 C -1.234537 -2.394396 4.5912    R=2.00
70 C 0.472342 -0.270541 4.948344    R=2.00
71 H 0.718639 -0.701984 5.926184    R=1.30
72 H 0.606134 0.815124 4.967242    R=1.30
73 H 1.102446 -0.708855 4.164826    R=1.30
74 H -0.945238 -2.738061 5.593021    R=1.30
75 H -0.524998 -2.777692 3.846705    R=1.30
76 H -2.247392 -2.740596 4.357268    R=1.30
77 H -4.608154 4.733626 3.186008    R=1.30
78 H -4.926705 3.118402 3.898107    R=1.30
79 H -5.25875 3.404815 2.162631    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

AnalyticalFreq
End

ScanFreq -1000 0

NumericalQuality Good

NOPRINT LOGFILE

