ATOMS
1 O      -5.675488000000       1.462690000000       1.952150000000     R=1.72
2 C      -6.304031000000       0.267537000000       2.042574000000     R=2.00
3 C      -7.712055000000       0.213475000000       1.967079000000     R=2.00
4 C      -8.331421000000      -1.034007000000       2.068215000000     R=2.00
5 C      -7.608170000000      -2.224791000000       2.239012000000     R=2.00
6 C      -6.215243000000      -2.137914000000       2.304865000000     R=2.00
7 C      -5.552197000000      -0.908977000000       2.211029000000     R=2.00
8 H      -1.506043000000      -1.238066000000       1.140512000000     R=1.30
9 H      -9.422293000000      -1.078745000000       2.007138000000     R=1.30
10 H      -5.622663000000      -3.047588000000       2.431111000000     R=1.30
11 H      -4.831205000000      -0.970481000000      -0.169051000000     R=1.30
12 Zr      -4.142032000000       2.180597000000       0.871173000000     R=2.117
13 H      -1.779109000000      -0.089880000000       2.470694000000     R=1.30
14 O      -2.396943000000       2.471183000000       1.878635000000     R=1.72
15 N      -3.380459000000      -0.205423000000       1.128247000000     R=1.83
16 O      -4.124472000000       1.610552000000      -1.053291000000     R=1.72
17 C      -1.410185000000       2.179165000000       0.971311000000     R=2.00
18 C      -1.123669000000       0.830475000000       0.670140000000     R=2.00
19 C      -0.111426000000       0.531674000000      -0.243266000000     R=2.00
20 C       0.605219000000       1.539201000000      -0.892444000000     R=2.00
21 C       0.296010000000       2.872075000000      -0.584036000000     R=2.00
22 C      -0.695509000000       3.220260000000       0.336010000000     R=2.00
23 C      -1.900530000000      -0.239010000000       1.387999000000     R=2.00
24 H       0.094179000000      -0.514459000000      -0.478222000000     R=1.30
25 H       0.843883000000       3.673897000000      -1.086208000000     R=1.30
26 C      -3.324515000000       0.793255000000      -1.779554000000     R=2.00
27 C      -2.701600000000       1.289130000000      -2.942805000000     R=2.00
28 C      -1.873874000000       0.428488000000      -3.666224000000     R=2.00
29 C      -1.638741000000      -0.897406000000      -3.274227000000     R=2.00
30 C      -2.261755000000      -1.354866000000      -2.110320000000     R=2.00
31 C      -3.093867000000      -0.525795000000      -1.351584000000     R=2.00
32 H      -1.381993000000       0.812607000000      -4.564211000000     R=1.30
33 H      -2.082110000000      -2.376993000000      -1.767081000000     R=1.30
34 C      -3.734336000000      -1.011893000000      -0.084778000000     R=2.00
35 H      -3.456928000000      -2.066409000000       0.091755000000     R=1.30
36 C      -4.057864000000      -0.814666000000       2.323196000000     R=2.00
37 H      -3.637793000000      -1.820100000000       2.501771000000     R=1.30
38 H      -3.783908000000      -0.181489000000       3.181913000000     R=1.30
39 H      -3.973469000000       2.966037000000      -3.435145000000     R=1.30
40 H      -2.502168000000       3.397025000000      -2.565204000000     R=1.30
41 O      -4.724438000000       4.013056000000       0.636306000000     R=1.72
42 H      -8.287817000000       2.199608000000       2.583717000000     R=1.30
43 H      -7.603953000000      -4.380353000000       2.417678000000     R=1.30
44 H       1.143557000000       1.120233000000      -2.933899000000     R=1.30
45 H      -0.365546000000       5.335211000000       0.095714000000     R=1.30
46 H      -2.402955000000       2.946879000000      -4.287185000000     R=1.30
47 H      -0.840989000000      -1.665177000000      -5.137312000000     R=1.30
48 C      -8.492435000000       1.482886000000       1.774652000000     R=2.00
49 H      -8.205304000000       1.985707000000       0.838693000000     R=1.30
50 H      -9.570515000000       1.282340000000       1.747033000000     R=1.30
51 C      -8.318530000000      -3.550241000000       2.345488000000     R=2.00
52 H      -8.967089000000      -3.585739000000       3.234029000000     R=1.30
53 H      -8.961628000000      -3.731060000000       1.471341000000     R=1.30
54 C      -1.012909000000       4.653241000000       0.660180000000     R=2.00
55 H      -2.061043000000       4.892217000000       0.425428000000     R=1.30
56 H      -0.884563000000       4.853483000000       1.734220000000     R=1.30
57 C       1.626522000000       1.203248000000      -1.946865000000     R=2.00
58 H       2.401635000000       1.977544000000      -2.022083000000     R=1.30
59 H       2.114726000000       0.240916000000      -1.741975000000     R=1.30
60 C      -0.694138000000      -1.775822000000      -4.053685000000     R=2.00
61 H       0.354493000000      -1.511665000000      -3.841526000000     R=1.30
62 H      -0.826252000000      -2.834837000000      -3.795931000000     R=1.30
63 C      -2.905401000000       2.723808000000      -3.337912000000     R=2.00
64 H      -5.081918000000       5.588481000000      -0.651513000000     R=1.30
65 C      -5.096946000000       5.347444000000       0.424370000000     R=2.00
66 H      -4.404587000000       6.032041000000       0.942728000000     R=1.30
67 H      -6.114304000000       5.530054000000       0.807484000000     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

