ATOMS
1 O      -2.085058000000       0.439839000000       2.645744000000     R=1.72
2 C      -2.490822000000      -0.721619000000       3.175892000000     R=2.00
3 C      -2.971960000000      -0.747772000000       4.504435000000     R=2.00
4 C      -3.405192000000      -1.966283000000       5.027725000000     R=2.00
5 C      -3.385621000000      -3.156235000000       4.282490000000     R=2.00
6 C      -2.910925000000      -3.096447000000       2.969461000000     R=2.00
7 C      -2.453920000000      -1.899859000000       2.404186000000     R=2.00
8 H      -1.818046000000      -2.063560000000      -1.543932000000     R=1.30
9 H      -3.781136000000      -1.987207000000       6.054423000000     R=1.30
10 H      -2.890089000000      -4.005442000000       2.362577000000     R=1.30
11 H      -4.300405000000      -1.353191000000       0.941411000000     R=1.30
12 Zr      -2.111886000000       1.284910000000       0.975101000000     R=2.117
13 H      -0.672396000000      -0.825650000000      -0.971158000000     R=1.30
14 O      -1.997269000000       1.786432000000      -0.889813000000     R=1.72
15 N      -2.467902000000      -0.860520000000       0.083585000000     R=1.83
16 O      -4.006268000000       1.411229000000       0.984820000000     R=1.72
17 C      -2.256106000000       1.280397000000      -2.108868000000     R=2.00
18 C      -2.172405000000      -0.108312000000      -2.323305000000     R=2.00
19 C      -2.486361000000      -0.627728000000      -3.580595000000     R=2.00
20 C      -2.883600000000       0.196528000000      -4.638053000000     R=2.00
21 C      -2.951288000000       1.575401000000      -4.400119000000     R=2.00
22 C      -2.648466000000       2.138673000000      -3.158246000000     R=2.00
23 C      -1.729475000000      -1.014216000000      -1.211210000000     R=2.00
24 H      -2.434849000000      -1.709708000000      -3.729145000000     R=1.30
25 H      -3.268673000000       2.240164000000      -5.208295000000     R=1.30
26 C      -4.780557000000       1.187564000000      -0.095886000000     R=2.00
27 C      -5.577125000000       2.223647000000      -0.624230000000     R=2.00
28 C      -6.321465000000       1.960914000000      -1.777119000000     R=2.00
29 C      -6.303960000000       0.712734000000      -2.415982000000     R=2.00
30 C      -5.524746000000      -0.302169000000      -1.852755000000     R=2.00
31 C      -4.759231000000      -0.081465000000      -0.706565000000     R=2.00
32 H      -6.920730000000       2.768991000000      -2.206189000000     R=1.30
33 H      -5.480990000000      -1.280601000000      -2.337527000000     R=1.30
34 C      -3.930344000000      -1.166259000000      -0.077789000000     R=2.00
35 H      -4.033680000000      -2.105470000000      -0.648766000000     R=1.30
36 C      -1.872661000000      -1.875667000000       1.018790000000     R=2.00
37 H      -1.978166000000      -2.877002000000       0.565370000000     R=1.30
38 H      -0.799498000000      -1.641765000000       1.061450000000     R=1.30
39 H      -5.983244000000       3.515032000000       1.060025000000     R=1.30
40 H      -4.541516000000       3.948109000000       0.150707000000     R=1.30
41 S       0.934089000000       1.146553000000       1.858809000000     R=2.16
42 H      -2.007993000000       0.971031000000       5.383778000000     R=1.30
43 H      -3.890665000000      -5.254790000000       4.139364000000     R=1.30
44 H      -4.367747000000      -0.588568000000      -6.000282000000     R=1.30
45 H      -3.134279000000       4.136423000000      -3.800734000000     R=1.30
46 H      -6.156043000000       4.299276000000      -0.532517000000     R=1.30
47 H      -7.926978000000       1.133145000000      -3.790862000000     R=1.30
48 C      -3.011511000000       0.528353000000       5.295958000000     R=2.00
49 H      -3.636622000000       1.281296000000       4.793145000000     R=1.30
50 H      -3.408920000000       0.355797000000       6.303750000000     R=1.30
51 C      -3.859493000000      -4.452764000000       4.888348000000     R=2.00
52 H      -3.194431000000      -4.779471000000       5.702736000000     R=1.30
53 H      -4.866457000000      -4.348882000000       5.318723000000     R=1.30
54 C      -2.765746000000       3.614929000000      -2.908791000000     R=2.00
55 H      -3.457996000000       3.813961000000      -2.077776000000     R=1.30
56 H      -1.796502000000       4.059965000000      -2.632661000000     R=1.30
57 C      -3.285165000000      -0.383497000000      -5.970091000000     R=2.00
58 H      -3.062937000000       0.307940000000      -6.794502000000     R=1.30
59 H      -2.768608000000      -1.332558000000      -6.168204000000     R=1.30
60 C      -7.036143000000       0.494693000000      -3.714905000000     R=2.00
61 H      -6.384161000000       0.736466000000      -4.570374000000     R=1.30
62 H      -7.350347000000      -0.551707000000      -3.830874000000     R=1.30
63 C      -5.569578000000       3.570859000000       0.041512000000     R=2.00
64 O      -1.550339000000       3.030396000000       1.454251000000     R=1.72
65 C       2.253983000000      -0.083272000000       1.819455000000     R=2.00
66 O      -1.156349000000       3.962807000000       0.413896000000     R=1.72
67 H      -1.408020000000       3.432441000000      -0.392676000000     R=1.30
68 C       1.827602000000       2.537089000000       1.135083000000     R=2.00
69 H       2.295342000000       2.218561000000       0.195894000000     R=1.30
70 H       2.574173000000       2.874970000000       1.864808000000     R=1.30
71 H       1.074538000000       3.314777000000       0.958404000000     R=1.30
72 H       2.609129000000      -0.198437000000       0.788439000000     R=1.30
73 H       1.831125000000      -1.020188000000       2.198843000000     R=1.30
74 H       3.056153000000       0.261493000000       2.483876000000     R=1.30
75 O      -0.029819000000       0.677880000000       0.738079000000     R=1.72
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

