ATOMS
1 O      -5.866959000000       1.606110000000       1.403099000000     R=1.72
2 C      -6.497429000000       0.469867000000       1.792551000000     R=2.00
3 C      -7.914057000000       0.396906000000       1.866919000000     R=2.00
4 C      -8.465299000000      -0.836546000000       2.243230000000     R=2.00
5 C      -7.684598000000      -1.953091000000       2.547254000000     R=2.00
6 C      -6.298506000000      -1.846953000000       2.511624000000     R=2.00
7 C      -5.702988000000      -0.638030000000       2.147728000000     R=2.00
8 H      -1.641002000000      -1.005385000000       1.161333000000     R=1.30
9 H      -9.547690000000      -0.936298000000       2.299554000000     R=1.30
10 H      -5.666987000000      -2.697440000000       2.776323000000     R=1.30
11 H      -4.888033000000      -0.954976000000      -0.311397000000     R=1.30
12 Hf      -4.294079000000       2.178469000000       0.307797000000     R=2.108
13 H      -2.016112000000       0.190427000000       2.411647000000     R=1.30
14 O      -2.689571000000       2.738270000000       1.408496000000     R=1.72
15 N      -3.520552000000      -0.024271000000       0.984350000000     R=1.83
16 O      -3.953241000000       1.405759000000      -1.483838000000     R=1.72
17 C      -1.459612000000       2.404862000000       0.904791000000     R=2.00
18 C      -1.191341000000       1.033374000000       0.675638000000     R=2.00
19 C      -0.018126000000       0.654163000000       0.020015000000     R=2.00
20 C       0.912379000000       1.617972000000      -0.353974000000     R=2.00
21 C       0.692033000000       2.952712000000      -0.010590000000     R=2.00
22 C      -0.470758000000       3.382755000000       0.640942000000     R=2.00
23 C      -2.061839000000      -0.002188000000       1.330075000000     R=2.00
24 H       0.159837000000      -0.402861000000      -0.183963000000     R=1.30
25 H       1.460007000000       3.682494000000      -0.260276000000     R=1.30
26 C      -3.118774000000       0.489234000000      -2.013633000000     R=2.00
27 C      -2.363837000000       0.786147000000      -3.176516000000     R=2.00
28 C      -1.515932000000      -0.228938000000      -3.641352000000     R=2.00
29 C      -1.410418000000      -1.473979000000      -3.016227000000     R=2.00
30 C      -2.153709000000      -1.733601000000      -1.869256000000     R=2.00
31 C      -3.008660000000      -0.756129000000      -1.358279000000     R=2.00
32 H      -0.905231000000      -0.045196000000      -4.523288000000     R=1.30
33 H      -2.071719000000      -2.694299000000      -1.356855000000     R=1.30
34 C      -3.806384000000      -1.010911000000      -0.109467000000     R=2.00
35 H      -3.594111000000      -2.028139000000       0.263424000000     R=1.30
36 C      -4.223845000000      -0.455362000000       2.240931000000     R=2.00
37 H      -3.762806000000      -1.393545000000       2.593866000000     R=1.30
38 H      -4.004515000000       0.324338000000       2.987900000000     R=1.30
39 H      -4.607033000000       2.322876000000      -3.620744000000     R=1.30
40 H      -1.055391000000       3.098406000000      -2.491365000000     R=1.30
41 O      -5.045708000000       3.854861000000      -0.293000000000     R=1.72
42 H      -7.393794000000       3.086915000000       2.376387000000     R=1.30
43 C      -2.439118000000       2.148586000000      -3.898341000000     R=2.00
44 H      -1.092645000000       5.962338000000       2.882085000000     R=1.30
45 H       0.921968000000       5.751330000000      -0.176243000000     R=1.30
46 H      -1.712660000000       1.436479000000      -5.850486000000     R=1.30
47 H      -1.510628000000       5.450146000000      -0.829809000000     R=1.30
48 C      -8.804224000000       1.610703000000       1.566189000000     R=2.00
49 H      -8.926995000000       1.242926000000      -0.586862000000     R=1.30
50 H     -10.519093000000       1.011133000000       2.805358000000     R=1.30
51 H      -4.220854000000       6.472819000000      -0.437750000000     R=1.30
52 C       0.632324000000       5.671272000000       0.880716000000     R=2.00
53 H       0.458660000000       6.690143000000       1.253856000000     R=1.30
54 C      -0.654085000000       4.848940000000       1.069768000000     R=2.00
55 H      -2.728659000000       5.036697000000       0.385254000000     R=1.30
56 H      -0.238470000000       4.424375000000       3.167853000000     R=1.30
57 H      -1.973115000000       4.420302000000       2.761584000000     R=1.30
58 H       1.476340000000       5.246642000000       1.441518000000     R=1.30
59 C      -1.017843000000       4.910987000000       2.566057000000     R=2.00
60 H       1.823511000000       1.333251000000      -0.880467000000     R=1.30
61 H      -8.161493000000      -2.892978000000       2.827015000000     R=1.30
62 C     -10.296935000000       1.302357000000       1.768975000000     R=2.00
63 H     -10.879118000000       2.207158000000       1.544327000000     R=1.30
64 H     -10.649125000000       0.505270000000       1.098815000000     R=1.30
65 C      -8.609978000000       2.041667000000       0.098928000000     R=2.00
66 H      -9.206031000000       2.941353000000      -0.112778000000     R=1.30
67 H      -7.561512000000       2.279891000000      -0.100884000000     R=1.30
68 C      -8.433300000000       2.773544000000       2.511985000000     R=2.00
69 H      -9.073643000000       3.642786000000       2.305851000000     R=1.30
70 H      -8.581164000000       2.476249000000       3.560207000000     R=1.30
71 C      -3.871387000000       2.377523000000      -4.430201000000     R=2.00
72 H      -3.944054000000       3.367795000000      -4.904327000000     R=1.30
73 H      -4.127124000000       1.617471000000      -5.182633000000     R=1.30
74 C      -1.480369000000       2.205421000000      -5.100021000000     R=2.00
75 H      -1.578880000000       3.185726000000      -5.586713000000     R=1.30
76 H      -0.431585000000       2.087034000000      -4.792701000000     R=1.30
77 C      -2.040761000000       3.295628000000      -2.934619000000     R=2.00
78 H      -1.992359000000       4.249666000000      -3.479624000000     R=1.30
79 H      -2.767447000000       3.417725000000      -2.123717000000     R=1.30
80 C      -1.754130000000       5.515926000000       0.239489000000     R=2.00
81 H      -1.858962000000       6.578359000000       0.505398000000     R=1.30
82 H      -0.737520000000      -2.230510000000      -3.421399000000     R=1.30
83 C      -5.742324000000       4.971249000000      -0.841992000000     R=2.00
84 C      -6.509250000000       4.463550000000      -2.073158000000     R=2.00
85 H      -7.016191000000       5.283222000000      -2.597607000000     R=1.30
86 H      -5.795538000000       4.006628000000      -2.775918000000     R=1.30
87 H      -7.252316000000       3.711845000000      -1.789552000000     R=1.30
88 H      -5.135078000000       5.243597000000       1.769040000000     R=1.30
89 H      -4.028404000000       5.623645000000      -1.983678000000     R=1.30
90 C      -4.757245000000       6.051232000000      -1.295194000000     R=2.00
91 H      -5.300672000000       6.861869000000      -1.799014000000     R=1.30
92 C      -6.637887000000       5.555670000000       0.257163000000     R=2.00
93 C      -7.928868000000       6.038098000000       0.012760000000     R=2.00
94 C      -8.696698000000       6.581598000000       1.047395000000     R=2.00
95 C      -8.185508000000       6.647041000000       2.343993000000     R=2.00
96 C      -6.897858000000       6.167244000000       2.597635000000     R=2.00
97 C      -6.133597000000       5.632374000000       1.562934000000     R=2.00
98 H      -8.352854000000       5.987717000000      -0.989535000000     R=1.30
99 H      -9.703031000000       6.947536000000       0.837092000000     R=1.30
100 H      -8.786690000000       7.064404000000       3.152686000000     R=1.30
101 H      -6.487622000000       6.210380000000       3.607670000000     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

