ATOMS
1 O      -1.868178000000       0.355298000000       2.681801000000     R=1.72
2 C      -2.322597000000      -0.808084000000       3.175664000000     R=2.00
3 C      -2.780141000000      -0.866717000000       4.512017000000     R=2.00
4 C      -3.267810000000      -2.081984000000       4.994502000000     R=2.00
5 C      -3.323244000000      -3.240907000000       4.203508000000     R=2.00
6 C      -2.869039000000      -3.151220000000       2.885722000000     R=2.00
7 C      -2.364616000000      -1.954615000000       2.360459000000     R=2.00
8 H      -1.976608000000      -2.117960000000      -1.600447000000     R=1.30
9 H      -3.625463000000      -2.125309000000       6.027166000000     R=1.30
10 H      -2.904556000000      -4.033790000000       2.241467000000     R=1.30
11 H      -4.240252000000      -1.218253000000       1.042310000000     R=1.30
12 Zr      -1.955412000000       1.452890000000       0.991648000000     R=2.117
13 H      -0.707829000000      -0.983100000000      -1.096720000000     R=1.30
14 O      -1.661875000000       1.734768000000      -1.007085000000     R=1.72
15 N      -2.440890000000      -0.867175000000       0.057003000000     R=1.83
16 O      -3.953588000000       1.590556000000       0.870739000000     R=1.72
17 C      -2.096291000000       1.247280000000      -2.187666000000     R=2.00
18 C      -2.204585000000      -0.142304000000      -2.376606000000     R=2.00
19 C      -2.666870000000      -0.634893000000      -3.599007000000     R=2.00
20 C      -3.040469000000       0.219905000000      -4.639894000000     R=2.00
21 C      -2.933320000000       1.599870000000      -4.421461000000     R=2.00
22 C      -2.471650000000       2.135737000000      -3.216390000000     R=2.00
23 C      -1.791152000000      -1.077252000000      -1.277856000000     R=2.00
24 H      -2.757053000000      -1.716573000000      -3.730173000000     R=1.30
25 H      -3.233146000000       2.289065000000      -5.215888000000     R=1.30
26 C      -4.762117000000       1.258562000000      -0.165582000000     R=2.00
27 C      -5.591868000000       2.243139000000      -0.739993000000     R=2.00
28 C      -6.384726000000       1.888255000000      -1.833348000000     R=2.00
29 C      -6.383690000000       0.593632000000      -2.371016000000     R=2.00
30 C      -5.567866000000      -0.364631000000      -1.765234000000     R=2.00
31 C      -4.751513000000      -0.055184000000      -0.673374000000     R=2.00
32 H      -7.015921000000       2.655371000000      -2.290696000000     R=1.30
33 H      -5.540668000000      -1.379992000000      -2.168536000000     R=1.30
34 C      -3.918494000000      -1.116982000000      -0.005251000000     R=2.00
35 H      -4.094959000000      -2.089997000000      -0.498417000000     R=1.30
36 C      -1.821292000000      -1.898459000000       0.961831000000     R=2.00
37 H      -1.933647000000      -2.893672000000       0.495065000000     R=1.30
38 H      -0.744178000000      -1.669604000000       0.984066000000     R=1.30
39 H      -5.894473000000       3.645148000000       0.876205000000     R=1.30
40 H      -4.570144000000       4.067857000000      -0.201967000000     R=1.30
41 O       0.290956000000       0.749737000000       0.513717000000     R=1.72
42 H      -1.723783000000       0.781467000000       5.421640000000     R=1.30
43 H      -3.887798000000      -5.319198000000       3.999375000000     R=1.30
44 H      -4.691958000000      -0.449660000000      -5.864479000000     R=1.30
45 H      -2.658321000000       4.176376000000      -3.885829000000     R=1.30
46 H      -6.254291000000       4.294154000000      -0.746788000000     R=1.30
47 H      -8.144561000000       0.804090000000      -3.618777000000     R=1.30
48 C      -2.743750000000       0.374364000000       5.358148000000     R=2.00
49 H      -3.364193000000       1.169340000000       4.917127000000     R=1.30
50 H      -3.106235000000       0.170459000000       6.373329000000     R=1.30
51 C      -3.859206000000      -4.533409000000       4.765536000000     R=2.00
52 H      -3.236920000000      -4.896744000000       5.597698000000     R=1.30
53 H      -4.878770000000      -4.406371000000       5.159351000000     R=1.30
54 C      -2.407039000000       3.616965000000      -2.976056000000     R=2.00
55 H      -3.113131000000       3.909784000000      -2.183690000000     R=1.30
56 H      -1.409080000000       3.926680000000      -2.633093000000     R=1.30
57 C      -3.599133000000      -0.323254000000      -5.930489000000     R=2.00
58 H      -3.400188000000       0.354044000000      -6.772214000000     R=1.30
59 H      -3.172807000000      -1.306629000000      -6.171960000000     R=1.30
60 C      -7.186344000000       0.266259000000      -3.603802000000     R=2.00
61 H      -6.636147000000       0.555200000000      -4.513986000000     R=1.30
62 H      -7.394172000000      -0.809921000000      -3.674994000000     R=1.30
63 C      -5.583035000000       3.637608000000      -0.179211000000     R=2.00
64 O      -1.353659000000       3.215313000000       1.680032000000     R=1.72
65 O       1.297262000000       0.962917000000       1.564641000000     R=1.72
66 H       0.646218000000       1.276088000000      -0.235189000000     R=1.30
67 H       1.661005000000       0.055290000000       1.635689000000     R=1.30
68 H      -1.168498000000       4.068209000000       1.258587000000     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

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

