ATOMS
1 O      -2.113481000000       0.282595000000       2.934223000000     R=1.72
2 C      -2.618455000000      -0.884041000000       3.356224000000     R=2.00
3 C      -3.192109000000      -0.973426000000       4.646417000000     R=2.00
4 C      -3.724803000000      -2.196169000000       5.056967000000     R=2.00
5 C      -3.714370000000      -3.336752000000       4.237916000000     R=2.00
6 C      -3.146540000000      -3.218704000000       2.966934000000     R=2.00
7 C      -2.594585000000      -2.013716000000       2.514398000000     R=2.00
8 H      -1.895534000000      -2.086578000000      -1.405371000000     R=1.30
9 H      -4.171929000000      -2.260693000000       6.053179000000     R=1.30
10 H      -3.129973000000      -4.086318000000       2.301717000000     R=1.30
11 H      -4.361664000000      -1.277474000000       1.073623000000     R=1.30
12 Zr      -2.045681000000       1.409507000000       1.248613000000     R=2.117
13 H      -0.685503000000      -0.950496000000      -0.787317000000     R=1.30
14 O      -1.790171000000       1.798236000000      -0.743321000000     R=1.72
15 N      -2.497252000000      -0.882241000000       0.239694000000     R=1.83
16 O      -4.063633000000       1.508947000000       1.052414000000     R=1.72
17 C      -2.077648000000       1.289560000000      -1.955191000000     R=2.00
18 C      -2.098014000000      -0.103658000000      -2.162051000000     R=2.00
19 C      -2.420891000000      -0.603625000000      -3.426645000000     R=2.00
20 C      -2.732318000000       0.239552000000      -4.496667000000     R=2.00
21 C      -2.708025000000       1.621095000000      -4.264265000000     R=2.00
22 C      -2.391028000000       2.164952000000      -3.017430000000     R=2.00
23 C      -1.751353000000      -1.050464000000      -1.046895000000     R=2.00
24 H      -2.449210000000      -1.687428000000      -3.569419000000     R=1.30
25 H      -2.960815000000       2.303229000000      -5.081088000000     R=1.30
26 C      -4.784701000000       1.240432000000      -0.056562000000     R=2.00
27 C      -5.554952000000       2.259797000000      -0.655564000000     R=2.00
28 C      -6.249371000000       1.966858000000      -1.831570000000     R=2.00
29 C      -6.211140000000       0.699669000000      -2.429876000000     R=2.00
30 C      -5.461003000000      -0.297013000000      -1.800377000000     R=2.00
31 C      -4.743588000000      -0.047865000000      -0.627832000000     R=2.00
32 H      -6.827864000000       2.763518000000      -2.308315000000     R=1.30
33 H      -5.402250000000      -1.291235000000      -2.250637000000     R=1.30
34 C      -3.963823000000      -1.137019000000       0.057586000000     R=2.00
35 H      -4.096640000000      -2.090914000000      -0.484980000000     R=1.30
36 C      -1.937495000000      -1.925614000000       1.166641000000     R=2.00
37 H      -1.998941000000      -2.912576000000       0.672870000000     R=1.30
38 H      -0.870983000000      -1.677580000000       1.283387000000     R=1.30
39 H      -5.995959000000       3.595115000000       0.985937000000     R=1.30
40 H      -4.559110000000       4.030989000000       0.070653000000     R=1.30
41 S       1.046584000000       1.119016000000      -0.090769000000     R=2.16
42 H      -2.204494000000       0.625845000000       5.708681000000     R=1.30
43 H      -4.305771000000      -5.393830000000       3.923581000000     R=1.30
44 H      -4.236883000000      -0.453390000000      -5.888212000000     R=1.30
45 H      -2.638805000000       4.199349000000      -3.686529000000     R=1.30
46 H      -6.174371000000       4.325401000000      -0.632645000000     R=1.30
47 H      -7.791497000000       1.062193000000      -3.869906000000     R=1.30
48 C      -3.220905000000       0.247328000000       5.522252000000     R=2.00
49 H      -3.768750000000       1.067912000000       5.034637000000     R=1.30
50 H      -3.697057000000       0.030735000000       6.486723000000     R=1.30
51 C      -4.295020000000      -4.641308000000       4.723017000000     R=2.00
52 H      -3.712026000000      -5.052010000000       5.562029000000     R=1.30
53 H      -5.326897000000      -4.512423000000       5.082195000000     R=1.30
54 C      -2.418191000000       3.645425000000      -2.765382000000     R=2.00
55 H      -3.185477000000       3.892981000000      -2.016206000000     R=1.30
56 H      -1.460959000000       4.004839000000      -2.359015000000     R=1.30
57 C      -3.144124000000      -0.318597000000      -5.835302000000     R=2.00
58 H      -2.860359000000       0.353058000000      -6.657349000000     R=1.30
59 H      -2.686736000000      -1.300248000000      -6.020530000000     R=1.30
60 C      -6.892754000000       0.441634000000      -3.749056000000     R=2.00
61 H      -6.216613000000       0.676647000000      -4.587505000000     R=1.30
62 H      -7.185313000000      -0.612338000000      -3.852878000000     R=1.30
63 C      -5.577955000000       3.627125000000      -0.031796000000     R=2.00
64 O       0.131253000000       0.788206000000       1.120029000000     R=1.72
65 C       1.257142000000       2.912478000000      -0.092615000000     R=2.00
66 O      -1.593021000000       3.202768000000       2.004395000000     R=1.72
67 H      -1.312771000000       3.467202000000       2.893329000000     R=1.30
68 C       2.681752000000       0.653028000000       0.504891000000     R=2.00
69 H       2.882293000000       1.159719000000       1.456072000000     R=1.30
70 H       3.408956000000       0.940135000000      -0.264774000000     R=1.30
71 H       2.675822000000      -0.435271000000       0.630385000000     R=1.30
72 H       1.561697000000       3.244058000000       0.906683000000     R=1.30
73 H       0.286441000000       3.334713000000      -0.373222000000     R=1.30
74 H       2.016333000000       3.149675000000      -0.848468000000     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

