ATOMS
1 O      -5.722684139775       1.500009963491       1.837620420107     R=1.72
2 C      -6.333729855370       0.296167737692       1.959579776014     R=2.00
3 C      -7.736791279508       0.212586220415       1.845025758920     R=2.00
4 C      -8.334813328561      -1.041779336450       1.981613495813     R=2.00
5 C      -7.594793696908      -2.209405014629       2.224606280324     R=2.00
6 C      -6.206453498271      -2.092750120916       2.327094580231     R=2.00
7 C      -5.563186893809      -0.855990869439       2.199278080789     R=2.00
8 H      -1.487778093634      -1.182870728192       1.236409332488     R=1.30
9 H      -9.422159258382      -1.111069826665       1.890009917344     R=1.30
10 H      -5.601650288632      -2.984731531864       2.508285900330     R=1.30
11 H      -4.790946593857      -1.029855066752      -0.134669309357     R=1.30
12 Zr      -4.138238105548       2.163588691606       0.812021255154     R=2.117
13 H      -1.794003331929       0.029611399624       2.501422617501     R=1.30
14 O      -2.402722653252       2.550393541970       1.792830660500     R=1.72
15 N      -3.370757079532      -0.171774532418       1.137239211438     R=1.83
16 O      -4.185926877637       1.522217016235      -1.093125257686     R=1.72
17 C      -1.413566005980       2.222075637505       0.896284641326     R=2.00
18 C      -1.119328405077       0.862709694810       0.662313064204     R=2.00
19 C      -0.104070329831       0.528164418480      -0.235574418829     R=2.00
20 C       0.604480666974       1.509179501642      -0.931817916881     R=2.00
21 C       0.285109521674       2.853552033525      -0.688930002412     R=2.00
22 C      -0.709064304660       3.238142225665       0.212464290946     R=2.00
23 C      -1.894505035324      -0.176654278206       1.426109782019     R=2.00
24 H       0.110682021486      -0.526000751552      -0.419779042439     R=1.30
25 H       0.827032985117       3.633976980792      -1.229421721033     R=1.30
26 C      -3.350032348362       0.722030105563      -1.798254406665     R=2.00
27 C      -2.749536840160       1.204198158264      -2.978294763841     R=2.00
28 C      -1.891368641682       0.351369840882      -3.676152353170     R=2.00
29 C      -1.606226899318      -0.951774551707      -3.243570480472     R=2.00
30 C      -2.208815421802      -1.395535383389      -2.063161130317     R=2.00
31 C      -3.067207436090      -0.572669546683      -1.328990044862     R=2.00
32 H      -1.417373776335       0.723703080406      -4.588516746802     R=1.30
33 H      -1.991881771757      -2.399481470568      -1.689028860097     R=1.30
34 C      -3.693937111434      -1.034516980268      -0.047255507697     R=2.00
35 H      -3.384006843349      -2.071123294759       0.172510045196     R=1.30
36 C      -4.073058830487      -0.732263792201       2.345526726297     R=2.00
37 H      -3.643087330492      -1.720876110480       2.581232942721     R=1.30
38 H      -3.828236489539      -0.056094047285       3.180240015252     R=1.30
39 H      -4.091993237545       2.800699212270      -3.541912133955     R=1.30
40 H      -2.658652640521       3.331493711118      -2.666202339852     R=1.30
41 O      -4.537444239103       4.059315987274       0.076152231015     R=1.72
42 H      -8.357110008010       2.217771264575       2.346121248527     R=1.30
43 H      -7.556736959676      -4.357155402086       2.479264587881     R=1.30
44 H       1.162361035984       1.065190302752      -2.961873962088     R=1.30
45 H      -0.345166521322       5.343449770241      -0.064306207850     R=1.30
46 H      -2.510030113056       2.831166163026      -4.371219681817     R=1.30
47 H      -0.700117410491      -1.658695358045      -5.079821686088     R=1.30
48 C      -8.534369108523       1.456208449444       1.572552907171     R=2.00
49 H      -8.239141696090       1.913578458452       0.616050268165     R=1.30
50 H      -9.608058510548       1.235145728158       1.535794435997     R=1.30
51 C      -8.283835559486      -3.542544645713       2.367366053814     R=2.00
52 H      -8.944976213067      -3.558064534343       3.247128348108     R=1.30
53 H      -8.910533370790      -3.764444609006       1.490957916812     R=1.30
54 C      -1.046084476156       4.681965210039       0.458832986043     R=2.00
55 H      -2.062755596815       4.913976277899       0.102969852245     R=1.30
56 H      -1.017234893552       4.918410714051       1.532606956210     R=1.30
57 C       1.630963921008       1.133360132433      -1.967028468717     R=2.00
58 H       2.433925818987       1.879833622146      -2.031454496426     R=1.30
59 H       2.081019701214       0.155520082098      -1.750181314047     R=1.30
60 C      -0.630115698337      -1.819634921511      -3.995286253992     R=2.00
61 H       0.406992270574      -1.591964051516      -3.699920148286     R=1.30
62 H      -0.801740132957      -2.885389174367      -3.793874976408     R=1.30
63 C      -3.014964216892       2.614298066577      -3.421910469082     R=2.00
64 O      -4.734135732783       4.286065769769       1.536871263252     R=1.72
65 H      -3.908711573771       4.759326154390       1.783660551890     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

RESTART Zrint3frqs.t21

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

