ATOMS
1 O      -2.094942000000       0.284384000000       2.831047000000     R=1.72
2 C      -2.579794000000      -0.882074000000       3.278242000000     R=2.00
3 C      -3.102656000000      -0.965464000000       4.589542000000     R=2.00
4 C      -3.615028000000      -2.187577000000       5.027496000000     R=2.00
5 C      -3.633288000000      -3.332586000000       4.214978000000     R=2.00
6 C      -3.115441000000      -3.220107000000       2.922353000000     R=2.00
7 C      -2.583512000000      -2.016345000000       2.443074000000     R=2.00
8 H      -1.990853000000      -2.096776000000      -1.486455000000     R=1.30
9 H      -4.022691000000      -2.247838000000       6.040743000000     R=1.30
10 H      -3.121356000000      -4.091324000000       2.261725000000     R=1.30
11 H      -4.385507000000      -1.254421000000       1.051759000000     R=1.30
12 Hf      -2.080570000000       1.368706000000       1.133270000000     R=2.108
13 H      -0.755819000000      -0.953752000000      -0.922945000000     R=1.30
14 O      -1.866841000000       1.775778000000      -0.837502000000     R=1.72
15 N      -2.537950000000      -0.877368000000       0.165991000000     R=1.83
16 O      -4.078705000000       1.534901000000       1.059100000000     R=1.72
17 C      -2.186415000000       1.272916000000      -2.045674000000     R=2.00
18 C      -2.212175000000      -0.118968000000      -2.252094000000     R=2.00
19 C      -2.572062000000      -0.619164000000      -3.505897000000     R=2.00
20 C      -2.915444000000       0.225855000000      -4.565119000000     R=2.00
21 C      -2.885201000000       1.606902000000      -4.332295000000     R=2.00
22 C      -2.531164000000       2.150417000000      -3.094761000000     R=2.00
23 C      -1.828541000000      -1.058822000000      -1.144509000000     R=2.00
24 H      -2.601874000000      -1.702701000000      -3.649481000000     R=1.30
25 H      -3.162826000000       2.289409000000      -5.140601000000     R=1.30
26 C      -4.826919000000       1.279718000000      -0.042246000000     R=2.00
27 C      -5.603880000000       2.309284000000      -0.611288000000     R=2.00
28 C      -6.327602000000       2.032158000000      -1.773544000000     R=2.00
29 C      -6.310792000000       0.770907000000      -2.384790000000     R=2.00
30 C      -5.551989000000      -0.236003000000      -1.783396000000     R=2.00
31 C      -4.804023000000      -0.002675000000      -0.626160000000     R=2.00
32 H      -6.912011000000       2.836886000000      -2.228708000000     R=1.30
33 H      -5.509951000000      -1.225670000000      -2.244769000000     R=1.30
34 C      -4.015909000000      -1.107869000000       0.025970000000     R=2.00
35 H      -4.175635000000      -2.053669000000      -0.521760000000     R=1.30
36 C      -1.972333000000      -1.938699000000       1.073014000000     R=2.00
37 H      -2.077532000000      -2.919660000000       0.576248000000     R=1.30
38 H      -0.895953000000      -1.722385000000       1.150221000000     R=1.30
39 H      -5.979797000000       3.631806000000       1.056613000000     R=1.30
40 H      -4.578386000000       4.073461000000       0.089400000000     R=1.30
41 S       1.304185000000       1.065813000000       0.181623000000     R=2.16
42 H      -2.081000000000       0.648245000000       5.595769000000     R=1.30
43 H      -4.222041000000      -5.395604000000       3.936995000000     R=1.30
44 H      -4.456936000000      -0.478326000000      -5.909771000000     R=1.30
45 H      -2.805015000000       4.184388000000      -3.754187000000     R=1.30
46 H      -6.218642000000       4.374964000000      -0.548346000000     R=1.30
47 H      -7.923088000000       1.154536000000      -3.783277000000     R=1.30
48 C      -3.101689000000       0.260490000000       5.458644000000     R=2.00
49 H      -3.678426000000       1.073540000000       4.992084000000     R=1.30
50 H      -3.531478000000       0.046110000000       6.445117000000     R=1.30
51 C      -4.192288000000      -4.635601000000       4.728810000000     R=2.00
52 H      -3.583168000000      -5.035277000000       5.554398000000     R=1.30
53 H      -5.214125000000      -4.508857000000       5.116421000000     R=1.30
54 C      -2.555536000000       3.630711000000      -2.840339000000     R=2.00
55 H      -3.301359000000       3.875247000000      -2.068756000000     R=1.30
56 H      -1.588386000000       3.995139000000      -2.462961000000     R=1.30
57 C      -3.364609000000      -0.331270000000      -5.892216000000     R=2.00
58 H      -3.115255000000       0.347111000000      -6.719793000000     R=1.30
59 H      -2.902337000000      -1.306746000000      -6.096818000000     R=1.30
60 C      -7.024163000000       0.529635000000      -3.690177000000     R=2.00
61 H      -6.366034000000       0.771896000000      -4.540665000000     R=1.30
62 H      -7.322248000000      -0.522206000000      -3.798642000000     R=1.30
63 C      -5.601103000000       3.671374000000       0.024073000000     R=2.00
64 O       0.119577000000       0.673115000000       1.000240000000     R=1.72
65 C       1.116315000000       2.765369000000      -0.300831000000     R=2.00
66 O      -1.476441000000       3.120241000000       1.862396000000     R=1.72
67 H      -1.306337000000       3.353472000000       2.787116000000     R=1.30
68 C       2.679999000000       1.037296000000       1.304964000000     R=2.00
69 H       2.460092000000       1.703121000000       2.146209000000     R=1.30
70 H       3.574937000000       1.355404000000       0.759413000000     R=1.30
71 H       2.775099000000      -0.001416000000       1.642056000000     R=1.30
72 H       0.866095000000       3.354069000000       0.589429000000     R=1.30
73 H       0.273647000000       2.775912000000      -1.002901000000     R=1.30
74 H       2.048304000000       3.089481000000      -0.775204000000     R=1.30
75 O       1.594647000000       0.240587000000      -0.985239000000     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

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

