WebMO Job Summary

146427: C6H5F fluorobenzene, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C6H5F
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -331.588963694 Hartree
Dipole Moment 1.6393 Debye
Server class (147412)
CPU time 37 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7047797 0.19029096789
b 2.5710842 0.08576213749
c 1.7723188 0.05911819169

Partial Charges

Atom Symbol Charge
1 C 0.013380  
2 C -0.061816  
3 C -0.122269  
4 C -0.061816  
5 C 0.013380  
6 C 0.100453  
7 F -0.345749  
8 H 0.100465  
9 H 0.088688  
10 H 0.086131  
11 H 0.088688  
12 H 0.100465  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -24.69251
2 A1 2 - -10.26396
3 A1 2 - -10.19007
4 B2 2 - -10.19006
5 B2 2 - -10.18724
6 A1 2 - -10.18723
7 A1 2 - -10.18318
8 A1 2 - -1.22994
9 A1 2 - -0.8747
10 B2 2 - -0.76866
11 A1 2 - -0.75954
12 B2 2 - -0.63453
13 A1 2 - -0.62296
14 A1 2 - -0.5566
15 A1 2 - -0.50679
16 B2 2 - -0.49863
17 B1 2 - -0.47392
18 A1 2 - -0.45718
19 B2 2 - -0.44338
20 B2 2 - -0.4099
21 A1 2 - -0.38337
22 B1 2 - -0.37425
23 B2 2 - -0.35885
24 A2 2 - -0.27306
25 B1 2 - -0.25909
26 A2 0 - -0.02941
27 B1 0 - -0.01765
28 A1 0 - 0.00272
29 B2 0 - 0.0199
30 A1 0 - 0.02522
31 A1 0 - 0.03774
32 B2 0 - 0.04695
33 B1 0 - 0.05786
34 A1 0 - 0.06498
35 A1 0 - 0.08386
36 A2 0 - 0.08488
37 B1 0 - 0.08814
38 B2 0 - 0.09918
39 B1 0 - 0.1242
40 A1 0 - 0.12653
41 A2 0 - 0.13657
42 B1 0 - 0.13769
43 B2 0 - 0.13933
44 A1 0 - 0.14415
45 B2 0 - 0.14558
46 A1 0 - 0.15013
47 A1 0 - 0.18269
48 B2 0 - 0.18996
49 B1 0 - 0.19254
50 B2 0 - 0.20093
51 A1 0 - 0.20189
52 A1 0 - 0.20757
53 B2 0 - 0.20967
54 A1 0 - 0.2188
55 A1 0 - 0.22369
56 B2 0 - 0.22842
57 B2 0 - 0.26235
58 A1 0 - 0.26782
59 A1 0 - 0.29679
60 B1 0 - 0.30448
61 B2 0 - 0.30846
62 A1 0 - 0.32958
63 B2 0 - 0.34454
64 A1 0 - 0.35686
65 B2 0 - 0.37561
66 A1 0 - 0.39058
67 A1 0 - 0.44014
68 B2 0 - 0.47424
69 B1 0 - 0.47836
70 A1 0 - 0.48838
71 B2 0 - 0.50585
72 A1 0 - 0.51011
73 B1 0 - 0.51712
74 A2 0 - 0.52536
75 A1 0 - 0.53527
76 B1 0 - 0.54212
77 B2 0 - 0.55372
78 B2 0 - 0.57373
79 A2 0 - 0.59813
80 A1 0 - 0.60963
81 B1 0 - 0.6109
82 A2 0 - 0.62788
83 B2 0 - 0.63393
84 A1 0 - 0.64441
85 B1 0 - 0.66498
86 B2 0 - 0.68648
87 A1 0 - 0.70131
88 A1 0 - 0.7135
89 A1 0 - 0.74949
90 A2 0 - 0.75113
91 B2 0 - 0.76459
92 B1 0 - 0.77966
93 B2 0 - 0.7923
94 A1 0 - 0.80541
95 B2 0 - 0.81422
96 A1 0 - 0.81795
97 A2 0 - 0.82347
98 A1 0 - 0.83322
99 B1 0 - 0.86928
100 B2 0 - 0.87829
101 A1 0 - 0.89069
102 A1 0 - 0.99399
103 B2 0 - 0.99587
104 B2 0 - 1.09216
105 A2 0 - 1.10863
106 B1 0 - 1.12681
107 A1 0 - 1.14314
108 A1 0 - 1.1991
109 A2 0 - 1.20231
110 B1 0 - 1.22372
111 B1 0 - 1.29056
112 A1 0 - 1.29143
113 B2 0 - 1.30487
114 A1 0 - 1.30852
115 B2 0 - 1.31845
116 B2 0 - 1.33212
117 A1 0 - 1.34177
118 A1 0 - 1.36712
119 B1 0 - 1.39334
120 B2 0 - 1.45768
121 A1 0 - 1.472
122 B2 0 - 1.50415
123 A1 0 - 1.50671
124 A1 0 - 1.53819
125 B2 0 - 1.54159
126 A2 0 - 1.54666
127 B2 0 - 1.59018
128 B1 0 - 1.65499
129 B2 0 - 1.66134
130 A1 0 - 1.72962
131 A2 0 - 1.76701
132 A1 0 - 1.8524
133 B1 0 - 1.85853
134 A2 0 - 1.97694
135 A1 0 - 2.04486
136 B2 0 - 2.0472
137 B1 0 - 2.12391
138 A2 0 - 2.12604
139 A1 0 - 2.17985
140 A1 0 - 2.23225
141 B2 0 - 2.32753
142 A1 0 - 2.33961
143 B2 0 - 2.39305
144 B1 0 - 2.42567
145 A1 0 - 2.53383
146 B1 0 - 2.61264
147 A1 0 - 2.63022
148 B2 0 - 2.66011
149 A1 0 - 2.71877
150 B2 0 - 2.72584
151 B2 0 - 2.74187
152 A1 0 - 2.75883
153 A1 0 - 2.7738
154 B2 0 - 2.82294
155 A2 0 - 2.82658
156 B1 0 - 2.83202
157 A2 0 - 2.86507
158 B1 0 - 2.87122
159 A1 0 - 2.93279
160 B2 0 - 2.97561
161 A2 0 - 3.03337
162 B2 0 - 3.08213
163 A1 0 - 3.08634
164 B1 0 - 3.10582
165 B1 0 - 3.12737
166 B2 0 - 3.17965
167 A1 0 - 3.20472
168 B2 0 - 3.2533
169 A2 0 - 3.26846
170 A1 0 - 3.27559
171 B1 0 - 3.28166
172 A2 0 - 3.28663
173 B1 0 - 3.33424
174 A1 0 - 3.3901
175 B2 0 - 3.40398
176 A1 0 - 3.41056
177 A1 0 - 3.42414
178 B2 0 - 3.43304
179 B2 0 - 3.54571
180 A2 0 - 3.55893
181 B1 0 - 3.56011
182 A1 0 - 3.58326
183 B1 0 - 3.58785
184 A2 0 - 3.59135
185 B1 0 - 3.64478
186 A1 0 - 3.70247
187 B2 0 - 3.72705
188 A2 0 - 3.7435
189 A1 0 - 3.76109
190 B2 0 - 3.78811
191 A1 0 - 3.82909
192 B2 0 - 3.86816
193 A1 0 - 3.86872
194 B2 0 - 3.92595
195 A1 0 - 3.93114
196 A1 0 - 3.95468
197 B2 0 - 4.00969
198 A1 0 - 4.095
199 A1 0 - 4.50928
200 B2 0 - 4.51728
201 A1 0 - 4.63242
202 A1 0 - 4.80617
203 B2 0 - 4.81443
204 B2 0 - 5.2764
205 B1 0 - 6.32629
206 B2 0 - 6.47991
207 A1 0 - 6.74966
208 A2 0 - 9.08174
209 A1 0 - 9.13735
210 B1 0 - 9.26152
211 B2 0 - 9.51862
212 A1 0 - 9.72772
213 A1 0 - 23.59025
214 B2 0 - 23.98256
215 A1 0 - 23.99493
216 A1 0 - 24.05101
217 B2 0 - 24.09118
218 A1 0 - 24.124
219 A1 0 - 66.85366
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.26805  
2 C -0.18517  
3 C -0.22063  
4 C -0.18517  
5 C -0.26805  
6 C 0.41321  
7 F -0.35759  
8 H 0.22291  
9 H 0.20857  
10 H 0.20848  
11 H 0.20857  
12 H 0.22291  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999019379 - -10.040588133
2 C1 Val(2S) 0.959514527 - -0.182829826
3 C1 Ryd(3S) 0.001540257 - 1.012057422
4 C1 Ryd(4S) 0.000068742 - 1.440170682
5 C1 Ryd(5S) 0.000009619 - 21.277736907
6 C1 Val(2p) 1.033520165 - -0.124826981
7 C1 Ryd(4p) 0.001414745 - 0.512129173
8 C1 Ryd(3p) 0.000375474 - 0.345778430
9 C1 Ryd(5p) 0.000021382 - 2.705932687
10 C1 Val(2p) 1.148757979 - -0.079968585
11 C1 Ryd(4p) 0.004723224 - 1.089070488
12 C1 Ryd(3p) 0.000305404 - 0.562258247
13 C1 Ryd(5p) 0.000125360 - 3.260309368
14 C1 Val(2p) 1.106865219 - -0.072276252
15 C1 Ryd(4p) 0.005679337 - 0.976026029
16 C1 Ryd(3p) 0.000285519 - 0.609053327
17 C1 Ryd(5p) 0.000168814 - 3.265657953
18 C1 Ryd(3d) 0.000654523 - 1.328723202
19 C1 Ryd(4d) 0.000029655 - 3.009156215
20 C1 Ryd(3d) 0.000229877 - 1.365715273
21 C1 Ryd(4d) 0.000134980 - 3.032671769
22 C1 Ryd(3d) 0.000991219 - 2.121505603
23 C1 Ryd(4d) 0.000763685 - 3.565941857
24 C1 Ryd(3d) 0.001450313 - 1.839911135
25 C1 Ryd(4d) 0.000104230 - 3.374480461
26 C1 Ryd(3d) 0.001092090 - 2.112003114
27 C1 Ryd(4d) 0.000201775 - 3.501237272
28 C2 Cor(1S) 1.999168087 - -10.043936097
29 C2 Val(2S) 0.951519530 - -0.179240015
30 C2 Ryd(3S) 0.001233747 - 1.300511023
31 C2 Ryd(4S) 0.000100767 - 1.902670862
32 C2 Ryd(5S) 0.000004859 - 20.445358918
33 C2 Val(2p) 0.987828018 - -0.120323542
34 C2 Ryd(4p) 0.000930532 - 0.505161564
35 C2 Ryd(3p) 0.000325117 - 0.311321154
36 C2 Ryd(5p) 0.000017284 - 2.740855767
37 C2 Val(2p) 1.148500669 - -0.065497619
38 C2 Ryd(4p) 0.006237003 - 1.006121825
39 C2 Ryd(3p) 0.000266538 - 0.382509739
40 C2 Ryd(5p) 0.000088536 - 3.450225573
41 C2 Val(2p) 1.078611802 - -0.061062998
42 C2 Ryd(4p) 0.004761604 - 0.893683179
43 C2 Ryd(3p) 0.000404495 - 0.475089190
44 C2 Ryd(5p) 0.000167276 - 3.427915118
45 C2 Ryd(3d) 0.000302537 - 1.356506407
46 C2 Ryd(4d) 0.000088446 - 2.952910713
47 C2 Ryd(3d) 0.000265819 - 1.416061793
48 C2 Ryd(4d) 0.000127227 - 3.007281213
49 C2 Ryd(3d) 0.000786417 - 2.114786024
50 C2 Ryd(4d) 0.000707751 - 3.545673088
51 C2 Ryd(3d) 0.001178652 - 1.746952204
52 C2 Ryd(4d) 0.000237680 - 3.313385029
53 C2 Ryd(3d) 0.000952013 - 2.185123135
54 C2 Ryd(4d) 0.000361885 - 3.474824186
55 C3 Cor(1S) 1.999144934 - -10.036568008
56 C3 Val(2S) 0.949031825 - -0.173569870
57 C3 Ryd(3S) 0.001265436 - 0.993460807
58 C3 Ryd(4S) 0.000090636 - 1.361122096
59 C3 Ryd(5S) 0.000009439 - 21.321926768
60 C3 Val(2p) 1.016821184 - -0.117858465
61 C3 Ryd(4p) 0.001189717 - 0.501617565
62 C3 Ryd(3p) 0.000308075 - 0.308077990
63 C3 Ryd(5p) 0.000022549 - 2.745733046
64 C3 Val(2p) 1.062021705 - -0.059860514
65 C3 Ryd(4p) 0.004640611 - 0.778443508
66 C3 Ryd(3p) 0.000511651 - 0.554995627
67 C3 Ryd(5p) 0.000200020 - 3.369929920
68 C3 Val(2p) 1.173448396 - -0.064703862
69 C3 Ryd(4p) 0.006699101 - 1.055888423
70 C3 Ryd(3p) 0.000243404 - 0.449189592
71 C3 Ryd(5p) 0.000050089 - 3.419734620
72 C3 Ryd(3d) 0.000148483 - 1.486128091
73 C3 Ryd(4d) 0.000144043 - 2.984894066
74 C3 Ryd(3d) 0.000361200 - 1.380266023
75 C3 Ryd(4d) 0.000056056 - 2.884232265
76 C3 Ryd(3d) 0.000809995 - 2.080146634
77 C3 Ryd(4d) 0.000414895 - 3.458175196
78 C3 Ryd(3d) 0.001396804 - 2.150131249
79 C3 Ryd(4d) 0.000195047 - 3.320016506
80 C3 Ryd(3d) 0.000718069 - 1.849528527
81 C3 Ryd(4d) 0.000689360 - 3.420723407
82 C4 Cor(1S) 1.999168087 - -10.043936097
83 C4 Val(2S) 0.951519530 - -0.179240015
84 C4 Ryd(3S) 0.001233747 - 1.300511020
85 C4 Ryd(4S) 0.000100767 - 1.902670806
86 C4 Ryd(5S) 0.000004859 - 20.445358977
87 C4 Val(2p) 0.987828018 - -0.120323542
88 C4 Ryd(4p) 0.000930532 - 0.505161564
89 C4 Ryd(3p) 0.000325117 - 0.311321154
90 C4 Ryd(5p) 0.000017284 - 2.740855768
91 C4 Val(2p) 1.148500669 - -0.065497619
92 C4 Ryd(4p) 0.006237003 - 1.006121825
93 C4 Ryd(3p) 0.000266538 - 0.382509739
94 C4 Ryd(5p) 0.000088536 - 3.450225573
95 C4 Val(2p) 1.078611802 - -0.061062998
96 C4 Ryd(4p) 0.004761604 - 0.893683179
97 C4 Ryd(3p) 0.000404495 - 0.475089190
98 C4 Ryd(5p) 0.000167276 - 3.427915118
99 C4 Ryd(3d) 0.000302537 - 1.356506407
100 C4 Ryd(4d) 0.000088446 - 2.952910713
101 C4 Ryd(3d) 0.000265819 - 1.416061793
102 C4 Ryd(4d) 0.000127227 - 3.007281213
103 C4 Ryd(3d) 0.000786417 - 2.114786024
104 C4 Ryd(4d) 0.000707751 - 3.545673088
105 C4 Ryd(3d) 0.001178652 - 1.746952204
106 C4 Ryd(4d) 0.000237680 - 3.313385029
107 C4 Ryd(3d) 0.000952013 - 2.185123135
108 C4 Ryd(4d) 0.000361885 - 3.474824186
109 C5 Cor(1S) 1.999019379 - -10.040588133
110 C5 Val(2S) 0.959514527 - -0.182829826
111 C5 Ryd(3S) 0.001540257 - 1.012057422
112 C5 Ryd(4S) 0.000068742 - 1.440170588
113 C5 Ryd(5S) 0.000009619 - 21.277737000
114 C5 Val(2p) 1.033520165 - -0.124826981
115 C5 Ryd(4p) 0.001414745 - 0.512129173
116 C5 Ryd(3p) 0.000375474 - 0.345778431
117 C5 Ryd(5p) 0.000021382 - 2.705932686
118 C5 Val(2p) 1.148757979 - -0.079968585
119 C5 Ryd(4p) 0.004723224 - 1.089070488
120 C5 Ryd(3p) 0.000305404 - 0.562258248
121 C5 Ryd(5p) 0.000125360 - 3.260309366
122 C5 Val(2p) 1.106865219 - -0.072276252
123 C5 Ryd(4p) 0.005679337 - 0.976026029
124 C5 Ryd(3p) 0.000285519 - 0.609053329
125 C5 Ryd(5p) 0.000168814 - 3.265657951
126 C5 Ryd(3d) 0.000654523 - 1.328723202
127 C5 Ryd(4d) 0.000029655 - 3.009156215
128 C5 Ryd(3d) 0.000229877 - 1.365715273
129 C5 Ryd(4d) 0.000134980 - 3.032671769
130 C5 Ryd(3d) 0.000991219 - 2.121505603
131 C5 Ryd(4d) 0.000763685 - 3.565941857
132 C5 Ryd(3d) 0.001450313 - 1.839911135
133 C5 Ryd(4d) 0.000104230 - 3.374480461
134 C5 Ryd(3d) 0.001092090 - 2.112003114
135 C5 Ryd(4d) 0.000201775 - 3.501237272
136 C6 Cor(1S) 1.998466910 - -10.137710995
137 C6 Val(2S) 0.837135440 - -0.160560291
138 C6 Ryd(3S) 0.001026949 - 1.592084008
139 C6 Ryd(4S) 0.000069234 - 5.626612691
140 C6 Ryd(5S) 0.000010987 - 15.399276104
141 C6 Val(2p) 0.993692173 - -0.135289173
142 C6 Ryd(4p) 0.001208555 - 0.686516049
143 C6 Ryd(3p) 0.000495486 - 0.331856396
144 C6 Ryd(5p) 0.000089968 - 2.555678917
145 C6 Val(2p) 1.089142465 - -0.075728639
146 C6 Ryd(4p) 0.003841930 - 1.501974126
147 C6 Ryd(3p) 0.000466211 - 0.466047735
148 C6 Ryd(5p) 0.000360086 - 2.514232562
149 C6 Val(2p) 0.642734336 - -0.057576342
150 C6 Ryd(4p) 0.010122181 - 1.114498277
151 C6 Ryd(3p) 0.000474634 - 0.546488527
152 C6 Ryd(5p) 0.000171195 - 3.014703926
153 C6 Ryd(3d) 0.000404348 - 2.141162828
154 C6 Ryd(4d) 0.000027191 - 2.292186844
155 C6 Ryd(3d) 0.001528454 - 2.149240011
156 C6 Ryd(4d) 0.000172392 - 2.219191407
157 C6 Ryd(3d) 0.001533272 - 2.743122474
158 C6 Ryd(4d) 0.000239417 - 3.129622210
159 C6 Ryd(4d) 0.000708326 - 2.715810606
160 C6 Ryd(3d) 0.000602981 - 2.698599582
161 C6 Ryd(3d) 0.001283868 - 2.508878552
162 C6 Ryd(4d) 0.000777167 - 3.068312094
163 F7 Cor(1S) 1.999924211 - -24.432411695
164 F7 Val(2S) 1.828765831 - -1.270784463
165 F7 Ryd(3S) 0.000523552 - 1.369951515
166 F7 Ryd(4S) 0.000104124 - 1.839661685
167 F7 Ryd(5S) 0.000000097 - 66.635927090
168 F7 Val(2p) 1.927627059 - -0.419485197
169 F7 Ryd(3p) 0.000870480 - 0.435843080
170 F7 Ryd(4p) 0.000057181 - 1.284849853
171 F7 Ryd(5p) 0.000002701 - 6.284044489
172 F7 Val(2p) 1.971682501 - -0.419405603
173 F7 Ryd(3p) 0.002534413 - 0.564781326
174 F7 Ryd(4p) 0.000010446 - 1.512558512
175 F7 Ryd(5p) 0.000002730 - 6.396370621
176 F7 Val(2p) 1.620251412 - -0.430822417
177 F7 Ryd(3p) 0.000628085 - 0.442183442
178 F7 Ryd(4p) 0.000081832 - 1.559399654
179 F7 Ryd(5p) 0.000047423 - 6.294042905
180 F7 Ryd(3d) 0.000011296 - 2.167549500
181 F7 Ryd(4d) 0.000000790 - 9.037445318
182 F7 Ryd(3d) 0.001196131 - 2.405010506
183 F7 Ryd(4d) 0.000004624 - 9.235770539
184 F7 Ryd(3d) 0.001124930 - 2.825275363
185 F7 Ryd(4d) 0.000020885 - 9.450506419
186 F7 Ryd(3d) 0.000037405 - 2.244616462
187 F7 Ryd(4d) 0.000003405 - 9.081970241
188 F7 Ryd(3d) 0.002069172 - 2.941179846
189 F7 Ryd(4d) 0.000004222 - 9.566716996
190 H8 Val(1S) 0.775529851 - 0.036511617
191 H8 Ryd(2S) 0.000746787 - 1.109993375
192 H8 Ryd(3S) 0.000147611 - 1.824332481
193 H8 Ryd(2p) 0.000208479 - 1.926540290
194 H8 Ryd(2p) 0.000298397 - 2.802144085
195 H8 Ryd(2p) 0.000157370 - 2.656414471
196 H9 Val(1S) 0.790069308 - 0.039065449
197 H9 Ryd(2S) 0.000540775 - 0.995157576
198 H9 Ryd(3S) 0.000153976 - 2.028787234
199 H9 Ryd(2p) 0.000201680 - 1.906586168
200 H9 Ryd(2p) 0.000324272 - 2.796649898
201 H9 Ryd(2p) 0.000136301 - 2.628251992
202 H10 Val(1S) 0.790261469 - 0.042010239
203 H10 Ryd(2S) 0.000451860 - 1.010334224
204 H10 Ryd(3S) 0.000145759 - 2.035413142
205 H10 Ryd(2p) 0.000207987 - 1.912619134
206 H10 Ryd(2p) 0.000050870 - 2.544763885
207 H10 Ryd(2p) 0.000403057 - 2.881957461
208 H11 Val(1S) 0.790069308 - 0.039065449
209 H11 Ryd(2S) 0.000540775 - 0.995157576
210 H11 Ryd(3S) 0.000153976 - 2.028787234
211 H11 Ryd(2p) 0.000201680 - 1.906586168
212 H11 Ryd(2p) 0.000324272 - 2.796649898
213 H11 Ryd(2p) 0.000136301 - 2.628251992
214 H12 Val(1S) 0.775529851 - 0.036511617
215 H12 Ryd(2S) 0.000746787 - 1.109993375
216 H12 Ryd(3S) 0.000147611 - 1.824332481
217 H12 Ryd(2p) 0.000208479 - 1.926540290
218 H12 Ryd(2p) 0.000298397 - 2.802144085
219 H12 Ryd(2p) 0.000157370 - 2.656414471

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(36.37%)p1.75(63.50%)d0.00(0.12%) 1.005127023 - -0.076989117
2 BD(1)C2(C1) 2s(35.27%)p1.83(64.61%)d0.00(0.12%) 0.983609954 - -0.073579012
3 BD(1)C1(C6) 1s(34.06%)p1.93(65.79%)d0.00(0.15%) 1.003625722 - -0.084996528
4 BD(1)C6(C1) 6s(39.00%)p1.56(60.95%)d0.00(0.05%) 1.003652490 - -0.087344012
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.034904892 - -0.126128258
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.995136970 - -0.136862458
7 BD(1)C1(H12) 1s(29.43%)p2.40(70.53%)d0.00(0.05%) 1.213736657 - -0.152147277
8 BD(1)H12(C1) 12s(99.96%)p0.00(0.04%) 0.775874994 - 0.038772459
9 BD(1)C2(C3) 2s(36.16%)p1.76(63.73%)d0.00(0.11%) 1.000004393 - -0.073069712
10 BD(1)C3(C2) 3s(35.60%)p1.81(64.28%)d0.00(0.12%) 0.994975802 - -0.070839919
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.988663375 - -0.120904065
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.017771820 - -0.118902874
13 BD(1)C2(H11) 2s(28.45%)p2.51(71.51%)d0.00(0.05%) 1.202397325 - -0.140985488
14 BD(1)H11(C2) 11s(99.96%)p0.00(0.04%) 0.790426453 - 0.041125255
15 BD(1)C3(C4) 3s(35.60%)p1.81(64.28%)d0.00(0.12%) 0.994975802 - -0.070839919
16 BD(1)C4(C3) 4s(36.16%)p1.76(63.73%)d0.00(0.11%) 1.000004393 - -0.073069712
17 BD(1)C3(H10) 3s(28.68%)p2.49(71.28%)d0.00(0.04%) 1.202130594 - -0.137854702
18 BD(1)H10(C3) 10s(99.96%)p0.00(0.04%) 0.790616889 - 0.043979670
19 BD(1)C4(C5) 4s(35.27%)p1.83(64.61%)d0.00(0.12%) 0.983609954 - -0.073579012
20 BD(1)C5(C4) 5s(36.37%)p1.75(63.50%)d0.00(0.12%) 1.005127023 - -0.076989117
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.988682925 - -0.121195486
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.034886942 - -0.125905477
23 BD(1)C4(H9) 4s(28.45%)p2.51(71.51%)d0.00(0.05%) 1.202397325 - -0.140985488
24 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.790426453 - 0.041125255
25 BD(1)C5(C6) 5s(34.06%)p1.93(65.79%)d0.00(0.15%) 1.003625722 - -0.084996528
26 BD(1)C6(C5) 6s(39.00%)p1.56(60.95%)d0.00(0.05%) 1.003652490 - -0.087344012
27 BD(1)C5(H8) 5s(29.43%)p2.40(70.53%)d0.00(0.05%) 1.213736657 - -0.152147277
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.775874994 - 0.038772459
29 BD(1)C6(F7) 6s(21.75%)p3.59(78.02%)d0.01(0.22%) 0.566722821 - -0.096204341
30 BD(1)F7(C6) 7s(30.48%)p2.28(69.40%)d0.00(0.13%) 1.462003705 - -0.663688922
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999020224 - -10.041030457
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999170592 - -10.044138241
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999147646 - -10.036826062
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999170592 - -10.044138241
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999020224 - -10.041030457
36 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998477898 - -10.137777295
37 CR(1)F7 s(100.00%)p0.00(0.00%) 1.999923968 - -24.433029029
38 LP(1)F7 s(69.52%)p0.44(30.47%)d0.00(0.01%) 1.989539031 - -1.038019763
39 LP(2)F7 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.972834387 - -0.420911588
40 LP(3)F7 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.928675298 - -0.420599046
41 RY*(1)C1 s(0.11%)p99.99(88.02%)d99.99(11.87%) 0.005640729 - 1.323138240
42 RY*(2)C1 s(0.13%)p99.99(98.45%)d10.86(1.42%) 0.002788435 - 1.080352278
43 RY*(3)C1 s(56.09%)p0.11(5.89%)d0.68(38.01%) 0.000941345 - 1.639447746
44 RY*(4)C1 s(0.00%)p1.00(79.83%)d0.25(20.17%) 0.000896361 - 0.437706015
45 RY*(5)C1 s(0.00%)p1.00(4.48%)d21.33(95.52%) 0.000443098 - 2.324172505
46 RY*(6)C1 s(30.58%)p1.02(31.29%)d1.25(38.13%) 0.000280984 - 1.480568152
47 RY*(7)C1 s(5.22%)p9.94(51.92%)d8.20(42.85%) 0.000236650 - 2.469803385
48 RY*(8)C1 s(0.00%)p1.00(31.39%)d2.19(68.61%) 0.000136451 - 1.055677910
49 RY*(9)C1 s(31.57%)p1.14(35.86%)d1.03(32.57%) 0.000122788 - 1.777501591
50 RY*(10)C1 s(2.13%)p24.03(51.29%)d21.82(46.58%) 0.000064591 - 3.460304108
51 RY*(11)C1 s(2.22%)p17.84(39.65%)d26.16(58.13%) 0.000042639 - 2.599357578
52 RY*(12)C1 s(93.16%)p0.02(1.99%)d0.05(4.84%) 0.000001486 - 19.646824812
53 RY*(13)C1 s(6.13%)p10.27(62.98%)d5.04(30.88%) 0.000009638 - 1.320779507
54 RY*(14)C1 s(0.00%)p1.00(0.88%)d99.99(99.12%) -0.000000000 - 2.894083873
55 RY*(15)C1 s(55.70%)p0.68(38.09%)d0.11(6.21%) 0.000004478 - 1.101179498
56 RY*(16)C1 s(0.00%)p1.00(1.64%)d60.09(98.36%) 0.000000000 - 2.375257546
57 RY*(17)C1 s(0.00%)p1.00(83.69%)d0.19(16.31%) -0.000000000 - 0.442287978
58 RY*(18)C1 s(9.01%)p2.57(23.19%)d7.52(67.80%) 0.000008003 - 2.966561368
59 RY*(19)C1 s(3.41%)p10.63(36.23%)d17.72(60.37%) 0.000006575 - 2.320355523
60 RY*(20)C1 s(0.67%)p4.01(2.69%)d99.99(96.64%) 0.000004321 - 3.549791486
61 RY*(21)C1 s(0.00%)p1.00(98.15%)d0.02(1.85%) -0.000000000 - 2.772222199
62 RY*(22)C1 s(3.98%)p8.20(32.64%)d15.92(63.38%) 0.000004408 - 3.250955176
63 RY*(1)C2 s(0.36%)p99.99(89.08%)d29.65(10.57%) 0.006155003 - 1.272196507
64 RY*(2)C2 s(0.04%)p99.99(99.19%)d18.18(0.77%) 0.002237455 - 1.307318854
65 RY*(3)C2 s(0.00%)p1.00(70.37%)d0.42(29.63%) 0.000773150 - 0.642548039
66 RY*(4)C2 s(32.28%)p0.73(23.44%)d1.37(44.27%) 0.000663109 - 1.526068485
67 RY*(5)C2 s(17.40%)p1.60(27.80%)d3.15(54.80%) 0.000524020 - 2.014161849
68 RY*(6)C2 s(0.00%)p1.00(2.29%)d42.72(97.71%) 0.000405023 - 2.671488379
69 RY*(7)C2 s(44.68%)p0.31(13.89%)d0.93(41.44%) 0.000212325 - 2.419640754
70 RY*(8)C2 s(35.51%)p0.10(3.39%)d1.72(61.09%) 0.000122931 - 1.953455383
71 RY*(9)C2 s(30.21%)p0.28(8.61%)d2.02(61.18%) 0.000075307 - 1.515829937
72 RY*(10)C2 s(1.20%)p68.65(82.31%)d13.75(16.49%) 0.000047693 - 2.662049194
73 RY*(11)C2 s(0.00%)p1.00(30.75%)d2.25(69.25%) 0.000043432 - 1.180108634
74 RY*(12)C2 s(2.50%)p23.53(58.72%)d15.54(38.78%) 0.000034993 - 1.894252035
75 RY*(13)C2 s(2.37%)p19.25(45.67%)d21.90(51.96%) 0.000012816 - 2.729313879
76 RY*(14)C2 s(13.11%)p5.24(68.61%)d1.40(18.28%) 0.000012557 - 2.742214797
77 RY*(15)C2 s(0.00%)p1.00(98.95%)d0.01(1.05%) -0.000000000 - 2.809731180
78 RY*(16)C2 s(94.63%)p0.05(4.51%)d0.01(0.85%) 0.000000301 - 19.715161286
79 RY*(17)C2 s(23.72%)p0.42(9.85%)d2.80(66.43%) 0.000007681 - 2.768149822
80 RY*(18)C2 s(0.15%)p99.99(53.81%)d99.99(46.04%) 0.000000633 - 1.822139257
81 RY*(19)C2 s(0.00%)p1.00(87.40%)d0.14(12.60%) 0.000000000 - 0.575275118
82 RY*(20)C2 s(1.96%)p5.74(11.27%)d44.17(86.77%) 0.000000223 - 3.304912779
83 RY*(21)C2 s(0.00%)p1.00(9.03%)d10.07(90.97%) -0.000000000 - 1.772284193
84 RY*(22)C2 s(0.00%)p1.00(1.24%)d79.79(98.76%) 0.000000000 - 2.639243589
85 RY*(1)C3 s(1.32%)p68.33(90.16%)d6.46(8.53%) 0.006300239 - 1.264695122
86 RY*(2)C3 s(0.00%)p1.00(99.41%)d0.01(0.59%) 0.002201142 - 1.343987875
87 RY*(3)C3 s(0.00%)p1.00(74.16%)d0.35(25.84%) 0.000937166 - 0.470155058
88 RY*(4)C3 s(0.00%)p1.00(51.38%)d0.95(48.62%) 0.000754157 - 1.304439641
89 RY*(5)C3 s(44.29%)p0.05(2.03%)d1.21(53.68%) 0.000626578 - 1.730725098
90 RY*(6)C3 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000340755 - 3.112448350
91 RY*(7)C3 s(59.20%)p0.18(10.74%)d0.51(30.06%) 0.000193840 - 1.873666092
92 RY*(8)C3 s(30.26%)p0.12(3.59%)d2.19(66.16%) 0.000122937 - 1.381167870
93 RY*(9)C3 s(0.00%)p1.00(70.71%)d0.41(29.29%) 0.000047917 - 2.575365966
94 RY*(10)C3 s(29.13%)p0.70(20.27%)d1.74(50.59%) 0.000034522 - 2.222057520
95 RY*(11)C3 s(15.97%)p4.33(69.09%)d0.94(14.95%) 0.000038296 - 4.291897947
96 RY*(12)C3 s(0.00%)p1.00(54.67%)d0.83(45.33%) 0.000013686 - 1.912161349
97 RY*(13)C3 s(0.00%)p1.00(23.91%)d3.18(76.09%) 0.000015382 - 3.089661287
98 RY*(14)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.350478510
99 RY*(15)C3 s(0.00%)p1.00(23.85%)d3.19(76.15%) 0.000000434 - 1.226577411
100 RY*(16)C3 s(0.00%)p1.00(2.94%)d33.01(97.06%) 0.000000487 - 2.992184045
101 RY*(17)C3 s(74.78%)p0.30(22.59%)d0.04(2.63%) 0.000000200 - 16.608957827
102 RY*(18)C3 s(0.00%)p1.00(99.25%)d0.01(0.75%) 0.000000260 - 0.363765189
103 RY*(19)C3 s(12.93%)p5.38(69.56%)d1.35(17.50%) 0.000000367 - 2.774035721
104 RY*(20)C3 s(14.98%)p0.36(5.43%)d5.31(79.59%) 0.000000075 - 3.116819500
105 RY*(21)C3 s(0.00%)p1.00(99.60%)d0.00(0.40%) 0.000000383 - 2.776384893
106 RY*(22)C3 s(17.26%)p0.38(6.63%)d4.41(76.11%) 0.000002235 - 4.075432413
107 RY*(1)C4 s(0.36%)p99.99(89.08%)d29.65(10.57%) 0.006155003 - 1.272196507
108 RY*(2)C4 s(0.04%)p99.99(99.19%)d18.18(0.77%) 0.002237455 - 1.307318854
109 RY*(3)C4 s(0.00%)p1.00(72.19%)d0.39(27.81%) 0.000723931 - 0.502517789
110 RY*(4)C4 s(32.28%)p0.73(23.44%)d1.37(44.27%) 0.000663109 - 1.526068468
111 RY*(5)C4 s(17.40%)p1.60(27.80%)d3.15(54.80%) 0.000524020 - 2.014161850
112 RY*(6)C4 s(0.00%)p1.00(0.72%)d99.99(99.28%) 0.000434627 - 2.815250692
113 RY*(7)C4 s(44.68%)p0.31(13.89%)d0.93(41.44%) 0.000212325 - 2.419640743
114 RY*(8)C4 s(35.51%)p0.10(3.39%)d1.72(61.09%) 0.000122931 - 1.953455396
115 RY*(9)C4 s(30.21%)p0.28(8.61%)d2.02(61.18%) 0.000075307 - 1.515829974
116 RY*(10)C4 s(1.20%)p68.65(82.31%)d13.75(16.49%) 0.000047693 - 2.662049209
117 RY*(11)C4 s(0.00%)p1.00(30.50%)d2.28(69.50%) 0.000043496 - 1.176667992
118 RY*(12)C4 s(2.50%)p23.53(58.72%)d15.54(38.78%) 0.000034993 - 1.894251998
119 RY*(13)C4 s(2.37%)p19.25(45.67%)d21.90(51.95%) 0.000012816 - 2.729290130
120 RY*(14)C4 s(13.10%)p5.24(68.61%)d1.40(18.29%) 0.000012557 - 2.742240194
121 RY*(15)C4 s(0.00%)p1.00(98.73%)d0.01(1.27%) -0.000000000 - 2.809055695
122 RY*(16)C4 s(94.63%)p0.05(4.51%)d0.01(0.85%) 0.000000301 - 19.715143014
123 RY*(17)C4 s(23.72%)p0.42(9.85%)d2.80(66.43%) 0.000007681 - 2.768174160
124 RY*(18)C4 s(0.15%)p99.99(53.81%)d99.99(46.04%) 0.000000633 - 1.822136540
125 RY*(19)C4 s(0.00%)p1.00(87.34%)d0.14(12.66%) 0.000000000 - 0.577896818
126 RY*(20)C4 s(1.96%)p5.74(11.27%)d44.17(86.77%) 0.000000223 - 3.304907781
127 RY*(21)C4 s(0.00%)p1.00(9.35%)d9.69(90.65%) -0.000000000 - 1.761114030
128 RY*(22)C4 s(0.00%)p1.00(1.20%)d82.14(98.80%) 0.000000000 - 2.648467537
129 RY*(1)C5 s(0.11%)p99.99(88.02%)d99.99(11.87%) 0.005640729 - 1.323138240
130 RY*(2)C5 s(0.13%)p99.99(98.45%)d10.86(1.42%) 0.002788435 - 1.080352278
131 RY*(3)C5 s(56.09%)p0.11(5.89%)d0.68(38.01%) 0.000941345 - 1.639447745
132 RY*(4)C5 s(0.00%)p1.00(82.23%)d0.22(17.77%) 0.000919679 - 0.469089187
133 RY*(5)C5 s(0.00%)p1.00(2.07%)d47.41(97.93%) 0.000443312 - 2.246323924
134 RY*(6)C5 s(30.58%)p1.02(31.29%)d1.25(38.13%) 0.000280984 - 1.480568190
135 RY*(7)C5 s(5.22%)p9.94(51.92%)d8.20(42.85%) 0.000236650 - 2.469803377
136 RY*(8)C5 s(0.00%)p1.00(31.38%)d2.19(68.62%) 0.000130869 - 1.101920537
137 RY*(9)C5 s(31.57%)p1.14(35.86%)d1.03(32.57%) 0.000122788 - 1.777501571
138 RY*(10)C5 s(2.13%)p24.03(51.29%)d21.82(46.58%) 0.000064591 - 3.460304164
139 RY*(11)C5 s(2.22%)p17.84(39.65%)d26.16(58.13%) 0.000042639 - 2.599357662
140 RY*(12)C5 s(93.16%)p0.02(1.99%)d0.05(4.84%) 0.000001486 - 19.646824717
141 RY*(13)C5 s(6.13%)p10.27(62.98%)d5.04(30.88%) 0.000009638 - 1.320779640
142 RY*(14)C5 s(0.00%)p1.00(1.54%)d64.11(98.46%) -0.000000000 - 2.886363064
143 RY*(15)C5 s(55.70%)p0.68(38.09%)d0.11(6.21%) 0.000004478 - 1.101179429
144 RY*(16)C5 s(0.00%)p1.00(1.65%)d59.60(98.35%) 0.000000000 - 2.374190214
145 RY*(17)C5 s(0.00%)p1.00(82.93%)d0.21(17.07%) 0.000000000 - 0.443114582
146 RY*(18)C5 s(9.01%)p2.57(23.19%)d7.52(67.80%) 0.000008003 - 2.966561358
147 RY*(19)C5 s(3.41%)p10.63(36.23%)d17.72(60.37%) 0.000006575 - 2.320355432
148 RY*(20)C5 s(0.67%)p4.01(2.69%)d99.99(96.64%) 0.000004321 - 3.549791476
149 RY*(21)C5 s(0.00%)p1.00(98.25%)d0.02(1.75%) 0.000000000 - 2.780183736
150 RY*(22)C5 s(3.98%)p8.20(32.64%)d15.92(63.38%) 0.000004408 - 3.250955167
151 RY*(1)C6 s(2.61%)p36.43(94.94%)d0.94(2.46%) 0.008132307 - 1.090759245
152 RY*(2)C6 s(0.00%)p1.00(93.38%)d0.07(6.62%) 0.004009551 - 1.726561881
153 RY*(3)C6 s(0.00%)p1.00(20.23%)d3.94(79.77%) 0.001780179 - 1.395772633
154 RY*(4)C6 s(25.71%)p0.28(7.15%)d2.61(67.14%) 0.001641427 - 2.112322669
155 RY*(5)C6 s(0.00%)p1.00(38.47%)d1.60(61.53%) 0.001536174 - 1.953810673
156 RY*(6)C6 s(22.89%)p0.30(6.98%)d3.06(70.12%) 0.000619366 - 1.813600935
157 RY*(7)C6 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000512169 - 2.704280295
158 RY*(8)C6 s(0.00%)p1.00(31.20%)d2.20(68.80%) 0.000334432 - 2.434698899
159 RY*(9)C6 s(0.00%)p1.00(72.04%)d0.39(27.96%) 0.000189248 - 1.307749363
160 RY*(10)C6 s(55.13%)p0.13(7.28%)d0.68(37.58%) 0.000173916 - 1.907731781
161 RY*(11)C6 s(11.35%)p0.76(8.60%)d7.05(80.05%) 0.000136577 - 4.102776083
162 RY*(12)C6 s(74.53%)p0.01(1.09%)d0.33(24.37%) 0.000031008 - 5.536275028
163 RY*(13)C6 s(2.59%)p34.64(89.57%)d3.04(7.85%) 0.000023500 - 2.694330277
164 RY*(14)C6 s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.000010252 - 1.476594694
165 RY*(15)C6 s(0.00%)p1.00(95.03%)d0.05(4.97%) -0.000000000 - 0.560788070
166 RY*(16)C6 s(0.00%)p1.00(15.65%)d5.39(84.35%) -0.000000000 - 1.926870951
167 RY*(17)C6 s(0.00%)p1.00(97.09%)d0.03(2.91%) 0.000000000 - 2.756072895
168 RY*(18)C6 s(0.00%)p1.00(37.14%)d1.69(62.86%) 0.000008897 - 2.754596841
169 RY*(19)C6 s(1.00%)p79.92(80.12%)d18.83(18.88%) 0.000001805 - 1.720633907
170 RY*(20)C6 s(10.70%)p0.29(3.13%)d8.05(86.17%) 0.000001761 - 3.179467069
171 RY*(21)C6 s(93.73%)p0.01(1.17%)d0.05(5.10%) 0.000000917 - 14.113196886
172 RY*(22)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.725871530
173 RY*(1)F7 s(0.00%)p1.00(98.16%)d0.02(1.84%) 0.002474427 - 0.621276842
174 RY*(2)F7 s(0.00%)p1.00(84.33%)d0.19(15.67%) 0.001059393 - 0.873439397
175 RY*(3)F7 s(51.50%)p0.91(46.75%)d0.03(1.75%) 0.000508433 - 1.114654476
176 RY*(4)F7 s(42.73%)p1.17(50.20%)d0.17(7.07%) 0.000396908 - 0.966230155
177 RY*(5)F7 s(0.00%)p1.00(2.18%)d44.91(97.82%) 0.000061952 - 3.280784067
178 RY*(6)F7 s(2.04%)p33.38(68.21%)d14.56(29.75%) 0.000048721 - 4.050117434
179 RY*(7)F7 s(0.00%)p1.00(93.45%)d0.07(6.55%) 0.000023483 - 1.142734157
180 RY*(8)F7 s(0.00%)p1.00(99.49%)d0.01(0.51%) 0.000004569 - 1.619921503
181 RY*(9)F7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000012086 - 2.358029582
182 RY*(10)F7 s(99.93%)p0.00(0.05%)d0.00(0.02%) 0.000000020 - 66.674673940
183 RY*(11)F7 s(0.00%)p1.00(100.00%) 0.000000000 - 6.214976441
184 RY*(12)F7 s(0.56%)p99.99(86.31%)d23.65(13.14%) 0.000001519 - 4.843736219
185 RY*(13)F7 s(92.64%)p0.00(0.07%)d0.08(7.29%) 0.000000772 - 1.699968747
186 RY*(14)F7 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 8.846965237
187 RY*(15)F7 s(0.00%)p1.00(21.43%)d3.67(78.57%) 0.000000000 - 2.314187011
188 RY*(16)F7 s(0.00%)p1.00(0.84%)d99.99(99.16%) 0.000000000 - 9.101295310
189 RY*(17)F7 s(0.00%)p1.00(99.26%)d0.01(0.74%) 0.000000144 - 6.378099277
190 RY*(18)F7 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000000424 - 8.850916536
191 RY*(19)F7 s(9.96%)p2.40(23.93%)d6.64(66.11%) 0.000007035 - 2.035993045
192 RY*(20)F7 s(0.17%)p4.89(0.81%)d99.99(99.02%) 0.000000772 - 9.023664765
193 RY*(21)F7 s(0.45%)p52.75(23.51%)d99.99(76.04%) 0.000009400 - 2.091305913
194 RY*(22)F7 s(0.05%)p5.77(0.28%)d99.99(99.67%) 0.000000486 - 9.476024282
195 RY*(1)H8 s(99.96%)p0.00(0.04%) 0.000747595 - 1.119156545
196 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000208479 - 1.926540290
197 RY*(3)H8 s(87.23%)p0.15(12.77%) 0.000163275 - 2.083555227
198 RY*(4)H8 s(8.39%)p10.92(91.61%) 0.000049630 - 2.637668022
199 RY*(5)H8 s(4.46%)p21.44(95.54%) 0.000044523 - 2.550243778
200 RY*(1)H9 s(98.56%)p0.01(1.44%) 0.000548208 - 1.088487499
201 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000201680 - 1.906586168
202 RY*(3)H9 s(94.24%)p0.06(5.76%) 0.000161854 - 2.147841219
203 RY*(4)H9 s(5.86%)p16.07(94.14%) 0.000043776 - 2.635498403
204 RY*(5)H9 s(1.39%)p71.17(98.61%) 0.000044343 - 2.574959774
205 RY*(1)H10 s(96.60%)p0.04(3.40%) 0.000466592 - 1.178587905
206 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000207987 - 1.912619134
207 RY*(3)H10 s(96.95%)p0.03(3.05%) 0.000150398 - 2.116634221
208 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000050870 - 2.544763885
209 RY*(5)H10 s(6.50%)p14.39(93.50%) 0.000028267 - 2.630513270
210 RY*(1)H11 s(98.56%)p0.01(1.44%) 0.000548208 - 1.088487499
211 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000201680 - 1.906586168
212 RY*(3)H11 s(94.24%)p0.06(5.76%) 0.000161854 - 2.147841220
213 RY*(4)H11 s(5.86%)p16.07(94.14%) 0.000043776 - 2.635498402
214 RY*(5)H11 s(1.39%)p71.17(98.61%) 0.000044343 - 2.574959774
215 RY*(1)H12 s(99.96%)p0.00(0.04%) 0.000747595 - 1.119156545
216 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000208479 - 1.926540290
217 RY*(3)H12 s(87.23%)p0.15(12.77%) 0.000163275 - 2.083555227
218 RY*(4)H12 s(8.39%)p10.92(91.61%) 0.000049630 - 2.637668022
219 RY*(5)H12 s(4.46%)p21.44(95.54%) 0.000044523 - 2.550243778

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 908, 909 1.974067505 - -0.710446701
2 BD(1)C1-C6 910, 911 1.980201790 - -0.726704834
3 BD(2)C1-C6 912, 913 1.659438181 - -0.275210114
4 BD(1)C1-H12 914, 915 1.976912949 - -0.532146124
5 BD(1)C2-C3 916, 917 1.979227397 - -0.708271789
6 BD(2)C2-C3 918, 919 1.667994071 - -0.260529153
7 BD(1)C2-H11 920, 921 1.979195459 - -0.526177740
8 BD(1)C3-C4 922, 923 1.979227397 - -0.708271789
9 BD(1)C3-H10 924, 925 1.978989395 - -0.523013822
10 BD(1)C4-C5 926, 927 1.974067504 - -0.710446701
11 BD(2)C4-C5 928, 929 1.679436118 - -0.264046608
12 BD(1)C4-H9 930, 931 1.979195459 - -0.526177740
13 BD(1)C5-C6 932, 933 1.980201790 - -0.726704834
14 BD(1)C5-H8 934, 935 1.976912949 - -0.532146124
15 BD(1)C6-F7 936, 937 1.995434290 - -1.017247532
16 CR(1)C1 938 1.999020224 - -10.041030457
17 CR(1)C2 939 1.999170592 - -10.044138241
18 CR(1)C3 940 1.999147646 - -10.036826062
19 CR(1)C4 941 1.999170592 - -10.044138241
20 CR(1)C5 942 1.999020224 - -10.041030457
21 CR(1)C6 943 1.998477898 - -10.137777295
22 CR(1)F7 944 1.999923968 - -24.433029029
23 LP(1)F7 945 1.989539030 - -1.038019763
24 LP(2)F7 946 1.972834387 - -0.420911588
25 LP(3)F7 947 1.928675298 - -0.420599046
26 RY*(1)C1 948 0.005640729 - 1.323138240
27 RY*(2)C1 949 0.002788435 - 1.080352278
28 RY*(3)C1 950 0.000941345 - 1.639447746
29 RY*(4)C1 951 0.000896361 - 0.437706015
30 RY*(5)C1 952 0.000443098 - 2.324172505
31 RY*(6)C1 953 0.000280984 - 1.480568152
32 RY*(7)C1 954 0.000236650 - 2.469803385
33 RY*(8)C1 955 0.000136451 - 1.055677910
34 RY*(9)C1 956 0.000122788 - 1.777501591
35 RY*(10)C1 957 0.000064591 - 3.460304108
36 RY*(11)C1 958 0.000042639 - 2.599357578
37 RY*(12)C1 959 0.000001486 - 19.646824812
38 RY*(13)C1 960 0.000009638 - 1.320779507
39 RY*(14)C1 961 -0.000000000 - 2.894083873
40 RY*(15)C1 962 0.000004478 - 1.101179498
41 RY*(16)C1 963 -0.000000000 - 2.375257546
42 RY*(17)C1 964 -0.000000000 - 0.442287978
43 RY*(18)C1 965 0.000008003 - 2.966561368
44 RY*(19)C1 966 0.000006575 - 2.320355523
45 RY*(20)C1 967 0.000004321 - 3.549791486
46 RY*(21)C1 968 -0.000000000 - 2.772222199
47 RY*(22)C1 969 0.000004408 - 3.250955176
48 RY*(1)C2 970 0.006155003 - 1.272196507
49 RY*(2)C2 971 0.002237455 - 1.307318854
50 RY*(3)C2 972 0.000773150 - 0.642548039
51 RY*(4)C2 973 0.000663109 - 1.526068485
52 RY*(5)C2 974 0.000524020 - 2.014161849
53 RY*(6)C2 975 0.000405023 - 2.671488379
54 RY*(7)C2 976 0.000212325 - 2.419640754
55 RY*(8)C2 977 0.000122931 - 1.953455383
56 RY*(9)C2 978 0.000075307 - 1.515829937
57 RY*(10)C2 979 0.000047693 - 2.662049194
58 RY*(11)C2 980 0.000043432 - 1.180108634
59 RY*(12)C2 981 0.000034993 - 1.894252035
60 RY*(13)C2 982 0.000012816 - 2.729313879
61 RY*(14)C2 983 0.000012557 - 2.742214797
62 RY*(15)C2 984 -0.000000000 - 2.809731180
63 RY*(16)C2 985 0.000000301 - 19.715161286
64 RY*(17)C2 986 0.000007681 - 2.768149822
65 RY*(18)C2 987 0.000000633 - 1.822139257
66 RY*(19)C2 988 0.000000000 - 0.575275118
67 RY*(20)C2 989 0.000000223 - 3.304912779
68 RY*(21)C2 990 0.000000000 - 1.772284193
69 RY*(22)C2 991 0.000000000 - 2.639243589
70 RY*(1)C3 992 0.006300239 - 1.264695122
71 RY*(2)C3 993 0.002201142 - 1.343987875
72 RY*(3)C3 994 0.000937166 - 0.470155058
73 RY*(4)C3 995 0.000754157 - 1.304439641
74 RY*(5)C3 996 0.000626578 - 1.730725098
75 RY*(6)C3 997 0.000340755 - 3.112448350
76 RY*(7)C3 998 0.000193840 - 1.873666092
77 RY*(8)C3 999 0.000122937 - 1.381167870
78 RY*(9)C3 1000 0.000047917 - 2.575365966
79 RY*(10)C3 1001 0.000034522 - 2.222057520
80 RY*(11)C3 1002 0.000038296 - 4.291897947
81 RY*(12)C3 1003 0.000013686 - 1.912161349
82 RY*(13)C3 1004 0.000015382 - 3.089661287
83 RY*(14)C3 1005 -0.000000000 - 1.350478510
84 RY*(15)C3 1006 0.000000434 - 1.226577411
85 RY*(16)C3 1007 0.000000487 - 2.992184045
86 RY*(17)C3 1008 0.000000200 - 16.608957827
87 RY*(18)C3 1009 0.000000260 - 0.363765189
88 RY*(19)C3 1010 0.000000367 - 2.774035721
89 RY*(20)C3 1011 0.000000075 - 3.116819500
90 RY*(21)C3 1012 0.000000383 - 2.776384893
91 RY*(22)C3 1013 0.000002235 - 4.075432413
92 RY*(1)C4 1014 0.006155003 - 1.272196507
93 RY*(2)C4 1015 0.002237455 - 1.307318854
94 RY*(3)C4 1016 0.000723931 - 0.502517789
95 RY*(4)C4 1017 0.000663109 - 1.526068468
96 RY*(5)C4 1018 0.000524020 - 2.014161850
97 RY*(6)C4 1019 0.000434627 - 2.815250692
98 RY*(7)C4 1020 0.000212325 - 2.419640743
99 RY*(8)C4 1021 0.000122931 - 1.953455396
100 RY*(9)C4 1022 0.000075307 - 1.515829974
101 RY*(10)C4 1023 0.000047693 - 2.662049209
102 RY*(11)C4 1024 0.000043496 - 1.176667992
103 RY*(12)C4 1025 0.000034993 - 1.894251998
104 RY*(13)C4 1026 0.000012816 - 2.729290130
105 RY*(14)C4 1027 0.000012557 - 2.742240194
106 RY*(15)C4 1028 -0.000000000 - 2.809055695
107 RY*(16)C4 1029 0.000000301 - 19.715143014
108 RY*(17)C4 1030 0.000007681 - 2.768174160
109 RY*(18)C4 1031 0.000000633 - 1.822136540
110 RY*(19)C4 1032 0.000000000 - 0.577896818
111 RY*(20)C4 1033 0.000000223 - 3.304907781
112 RY*(21)C4 1034 -0.000000000 - 1.761114030
113 RY*(22)C4 1035 0.000000000 - 2.648467537
114 RY*(1)C5 1036 0.005640729 - 1.323138240
115 RY*(2)C5 1037 0.002788435 - 1.080352278
116 RY*(3)C5 1038 0.000941345 - 1.639447745
117 RY*(4)C5 1039 0.000919679 - 0.469089187
118 RY*(5)C5 1040 0.000443312 - 2.246323924
119 RY*(6)C5 1041 0.000280984 - 1.480568190
120 RY*(7)C5 1042 0.000236650 - 2.469803377
121 RY*(8)C5 1043 0.000130869 - 1.101920537
122 RY*(9)C5 1044 0.000122788 - 1.777501571
123 RY*(10)C5 1045 0.000064591 - 3.460304164
124 RY*(11)C5 1046 0.000042639 - 2.599357662
125 RY*(12)C5 1047 0.000001486 - 19.646824717
126 RY*(13)C5 1048 0.000009638 - 1.320779640
127 RY*(14)C5 1049 -0.000000000 - 2.886363064
128 RY*(15)C5 1050 0.000004478 - 1.101179429
129 RY*(16)C5 1051 0.000000000 - 2.374190214
130 RY*(17)C5 1052 0.000000000 - 0.443114582
131 RY*(18)C5 1053 0.000008003 - 2.966561358
132 RY*(19)C5 1054 0.000006575 - 2.320355432
133 RY*(20)C5 1055 0.000004321 - 3.549791476
134 RY*(21)C5 1056 0.000000000 - 2.780183736
135 RY*(22)C5 1057 0.000004408 - 3.250955167
136 RY*(1)C6 1058 0.008132307 - 1.090759245
137 RY*(2)C6 1059 0.004009551 - 1.726561881
138 RY*(3)C6 1060 0.001780179 - 1.395772633
139 RY*(4)C6 1061 0.001641427 - 2.112322669
140 RY*(5)C6 1062 0.001536174 - 1.953810673
141 RY*(6)C6 1063 0.000619366 - 1.813600935
142 RY*(7)C6 1064 0.000512169 - 2.704280295
143 RY*(8)C6 1065 0.000334432 - 2.434698899
144 RY*(9)C6 1066 0.000189248 - 1.307749363
145 RY*(10)C6 1067 0.000173916 - 1.907731781
146 RY*(11)C6 1068 0.000136577 - 4.102776083
147 RY*(12)C6 1069 0.000031008 - 5.536275028
148 RY*(13)C6 1070 0.000023500 - 2.694330277
149 RY*(14)C6 1071 0.000010252 - 1.476594694
150 RY*(15)C6 1072 -0.000000000 - 0.560788070
151 RY*(16)C6 1073 -0.000000000 - 1.926870951
152 RY*(17)C6 1074 -0.000000000 - 2.756072895
153 RY*(18)C6 1075 0.000008897 - 2.754596841
154 RY*(19)C6 1076 0.000001805 - 1.720633907
155 RY*(20)C6 1077 0.000001761 - 3.179467069
156 RY*(21)C6 1078 0.000000917 - 14.113196886
157 RY*(22)C6 1079 0.000000000 - 1.725871530
158 RY*(1)F7 1080 0.002474427 - 0.621276842
159 RY*(2)F7 1081 0.001059393 - 0.873439397
160 RY*(3)F7 1082 0.000508433 - 1.114654476
161 RY*(4)F7 1083 0.000396908 - 0.966230155
162 RY*(5)F7 1084 0.000061952 - 3.280784067
163 RY*(6)F7 1085 0.000048721 - 4.050117434
164 RY*(7)F7 1086 0.000023483 - 1.142734157
165 RY*(8)F7 1087 0.000004569 - 1.619921503
166 RY*(9)F7 1088 0.000012086 - 2.358029582
167 RY*(10)F7 1089 0.000000020 - 66.674673940
168 RY*(11)F7 1090 0.000000000 - 6.214976441
169 RY*(12)F7 1091 0.000001519 - 4.843736219
170 RY*(13)F7 1092 0.000000772 - 1.699968747
171 RY*(14)F7 1093 -0.000000000 - 8.846965237
172 RY*(15)F7 1094 0.000000000 - 2.314187011
173 RY*(16)F7 1095 0.000000000 - 9.101295310
174 RY*(17)F7 1096 0.000000144 - 6.378099277
175 RY*(18)F7 1097 0.000000424 - 8.850916536
176 RY*(19)F7 1098 0.000007035 - 2.035993045
177 RY*(20)F7 1099 0.000000772 - 9.023664765
178 RY*(21)F7 1100 0.000009400 - 2.091305913
179 RY*(22)F7 1101 0.000000486 - 9.476024282
180 RY*(1)H8 1102 0.000747595 - 1.119156545
181 RY*(2)H8 1103 0.000208479 - 1.926540290
182 RY*(3)H8 1104 0.000163275 - 2.083555227
183 RY*(4)H8 1105 0.000049630 - 2.637668022
184 RY*(5)H8 1106 0.000044523 - 2.550243778
185 RY*(1)H9 1107 0.000548208 - 1.088487499
186 RY*(2)H9 1108 0.000201680 - 1.906586168
187 RY*(3)H9 1109 0.000161854 - 2.147841219
188 RY*(4)H9 1110 0.000043776 - 2.635498403
189 RY*(5)H9 1111 0.000044343 - 2.574959774
190 RY*(1)H10 1112 0.000466592 - 1.178587905
191 RY*(2)H10 1113 0.000207987 - 1.912619134
192 RY*(3)H10 1114 0.000150398 - 2.116634221
193 RY*(4)H10 1115 0.000050870 - 2.544763885
194 RY*(5)H10 1116 0.000028267 - 2.630513270
195 RY*(1)H11 1117 0.000548208 - 1.088487499
196 RY*(2)H11 1118 0.000201680 - 1.906586168
197 RY*(3)H11 1119 0.000161854 - 2.147841220
198 RY*(4)H11 1120 0.000043776 - 2.635498402
199 RY*(5)H11 1121 0.000044343 - 2.574959774
200 RY*(1)H12 1122 0.000747595 - 1.119156545
201 RY*(2)H12 1123 0.000208479 - 1.926540290
202 RY*(3)H12 1124 0.000163275 - 2.083555227
203 RY*(4)H12 1125 0.000049630 - 2.637668022
204 RY*(5)H12 1126 0.000044523 - 2.550243778
205 BD*(1)C1-C2 0.014669472 - 0.559878573
206 BD*(1)C1-C6 0.027076421 - 0.554364294
207 BD*(2)C1-C6 0.370603680 - 0.012219399
208 BD*(1)C1-H12 0.012698701 - 0.418771306
209 BD*(1)C2-C3 0.015752797 - 0.564362157
210 BD*(2)C2-C3 0.338441124 - 0.020722214
211 BD*(1)C2-H11 0.013628318 - 0.426317507
212 BD*(1)C3-C4 0.015752797 - 0.564362157
213 BD*(1)C3-H10 0.013758088 - 0.429138790
214 BD*(1)C4-C5 0.014669472 - 0.559878572
215 BD*(2)C4-C5 0.344133749 - 0.016945646
216 BD*(1)C4-H9 0.013628318 - 0.426317507
217 BD*(1)C5-C6 0.027076421 - 0.554364294
218 BD*(1)C5-H8 0.012698701 - 0.418771306
219 BD*(1)C6-F7 0.033292235 - 0.257354269

Quote

A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI