WebMO Job Summary

198790: C6H4O2NCl meta-chloronitrobenzene, 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 C6H4ClNO2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -896.509527652 Hartree
Dipole Moment 4.0933 Debye
Server class (199796)
CPU time 257.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.3154468 0.07723499168
b 0.7210540 0.02405177251
c 0.5498310 0.01834038800

Partial Charges

Atom Symbol Charge
1 C -0.287804  
2 C 0.704084  
3 C -1.038356  
4 C 1.261361  
5 C -0.632018  
6 C -0.211368  
7 H 0.104574  
8 H 0.127455  
9 Cl -0.009778  
10 H 0.170779  
11 N -0.034410  
12 O -0.148827  
13 O -0.148218  
14 H 0.142524  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.57714
2 - 2 - -19.1747
3 - 2 - -19.17466
4 - 2 - -14.56961
5 - 2 - -10.27117
6 - 2 - -10.26026
7 - 2 - -10.22426
8 - 2 - -10.22274
9 - 2 - -10.22012
10 - 2 - -10.21943
11 - 2 - -9.4914
12 - 2 - -7.25603
13 - 2 - -7.2463
14 - 2 - -7.24589
15 - 2 - -1.25082
16 - 2 - -1.07792
17 - 2 - -0.93246
18 - 2 - -0.88184
19 - 2 - -0.82531
20 - 2 - -0.77935
21 - 2 - -0.7281
22 - 2 - -0.65141
23 - 2 - -0.61584
24 - 2 - -0.58194
25 - 2 - -0.55576
26 - 2 - -0.5395
27 - 2 - -0.5353
28 - 2 - -0.50727
29 - 2 - -0.4859
30 - 2 - -0.47039
31 - 2 - -0.43268
32 - 2 - -0.41993
33 - 2 - -0.40294
34 - 2 - -0.36733
35 - 2 - -0.34277
36 - 2 - -0.33531
37 - 2 - -0.33071
38 - 2 - -0.31594
39 - 2 - -0.3069
40 - 2 - -0.28389
41 - 0 - -0.11448
42 - 0 - -0.05618
43 - 0 - -0.02972
44 - 0 - -0.01605
45 - 0 - -0.00304
46 - 0 - 0.01471
47 - 0 - 0.01813
48 - 0 - 0.03682
49 - 0 - 0.04077
50 - 0 - 0.0475
51 - 0 - 0.05024
52 - 0 - 0.07058
53 - 0 - 0.07788
54 - 0 - 0.08149
55 - 0 - 0.08694
56 - 0 - 0.1006
57 - 0 - 0.10357
58 - 0 - 0.11466
59 - 0 - 0.11545
60 - 0 - 0.12222
61 - 0 - 0.1236
62 - 0 - 0.12851
63 - 0 - 0.13613
64 - 0 - 0.14253
65 - 0 - 0.1563
66 - 0 - 0.16252
67 - 0 - 0.16658
68 - 0 - 0.16852
69 - 0 - 0.17299
70 - 0 - 0.17902
71 - 0 - 0.18425
72 - 0 - 0.19535
73 - 0 - 0.19868
74 - 0 - 0.20528
75 - 0 - 0.20821
76 - 0 - 0.21231
77 - 0 - 0.21947
78 - 0 - 0.22373
79 - 0 - 0.24477
80 - 0 - 0.24496
81 - 0 - 0.25258
82 - 0 - 0.26131
83 - 0 - 0.26227
84 - 0 - 0.2679
85 - 0 - 0.2719
86 - 0 - 0.28151
87 - 0 - 0.29287
88 - 0 - 0.29824
89 - 0 - 0.3042
90 - 0 - 0.33289
91 - 0 - 0.34659
92 - 0 - 0.37263
93 - 0 - 0.3856
94 - 0 - 0.3953
95 - 0 - 0.40752
96 - 0 - 0.41195
97 - 0 - 0.42415
98 - 0 - 0.42697
99 - 0 - 0.43292
100 - 0 - 0.43806
101 - 0 - 0.43995
102 - 0 - 0.46399
103 - 0 - 0.47985
104 - 0 - 0.49037
105 - 0 - 0.49945
106 - 0 - 0.49983
107 - 0 - 0.50028
108 - 0 - 0.51471
109 - 0 - 0.52853
110 - 0 - 0.55445
111 - 0 - 0.55491
112 - 0 - 0.5647
113 - 0 - 0.58575
114 - 0 - 0.5935
115 - 0 - 0.61118
116 - 0 - 0.61136
117 - 0 - 0.61561
118 - 0 - 0.62728
119 - 0 - 0.63557
120 - 0 - 0.6565
121 - 0 - 0.67404
122 - 0 - 0.67915
123 - 0 - 0.69983
124 - 0 - 0.72326
125 - 0 - 0.73749
126 - 0 - 0.74907
127 - 0 - 0.76059
128 - 0 - 0.76613
129 - 0 - 0.77109
130 - 0 - 0.78515
131 - 0 - 0.79779
132 - 0 - 0.8044
133 - 0 - 0.80759
134 - 0 - 0.82048
135 - 0 - 0.83435
136 - 0 - 0.84859
137 - 0 - 0.86666
138 - 0 - 0.89359
139 - 0 - 0.89598
140 - 0 - 0.92732
141 - 0 - 0.96386
142 - 0 - 0.992
143 - 0 - 1.02312
144 - 0 - 1.03225
145 - 0 - 1.05509
146 - 0 - 1.06217
147 - 0 - 1.0685
148 - 0 - 1.1097
149 - 0 - 1.11578
150 - 0 - 1.12382
151 - 0 - 1.13812
152 - 0 - 1.14447
153 - 0 - 1.16442
154 - 0 - 1.19121
155 - 0 - 1.19555
156 - 0 - 1.20964
157 - 0 - 1.21604
158 - 0 - 1.22891
159 - 0 - 1.25135
160 - 0 - 1.26666
161 - 0 - 1.2896
162 - 0 - 1.29199
163 - 0 - 1.29508
164 - 0 - 1.31269
165 - 0 - 1.32418
166 - 0 - 1.33205
167 - 0 - 1.34897
168 - 0 - 1.4702
169 - 0 - 1.47976
170 - 0 - 1.50218
171 - 0 - 1.50396
172 - 0 - 1.54548
173 - 0 - 1.57464
174 - 0 - 1.58782
175 - 0 - 1.61854
176 - 0 - 1.62814
177 - 0 - 1.63483
178 - 0 - 1.68095
179 - 0 - 1.70742
180 - 0 - 1.71161
181 - 0 - 1.74201
182 - 0 - 1.75918
183 - 0 - 1.82878
184 - 0 - 1.84636
185 - 0 - 1.85815
186 - 0 - 1.8625
187 - 0 - 1.88251
188 - 0 - 1.89835
189 - 0 - 2.02203
190 - 0 - 2.04038
191 - 0 - 2.14207
192 - 0 - 2.16033
193 - 0 - 2.25496
194 - 0 - 2.2608
195 - 0 - 2.27083
196 - 0 - 2.34192
197 - 0 - 2.34482
198 - 0 - 2.36913
199 - 0 - 2.39141
200 - 0 - 2.46539
201 - 0 - 2.47041
202 - 0 - 2.47822
203 - 0 - 2.52388
204 - 0 - 2.55958
205 - 0 - 2.5866
206 - 0 - 2.58675
207 - 0 - 2.59496
208 - 0 - 2.62865
209 - 0 - 2.66278
210 - 0 - 2.67939
211 - 0 - 2.74132
212 - 0 - 2.7436
213 - 0 - 2.77422
214 - 0 - 2.78524
215 - 0 - 2.79626
216 - 0 - 2.81115
217 - 0 - 2.81572
218 - 0 - 2.8281
219 - 0 - 2.851
220 - 0 - 2.86027
221 - 0 - 2.99552
222 - 0 - 3.02503
223 - 0 - 3.05943
224 - 0 - 3.06993
225 - 0 - 3.11324
226 - 0 - 3.14702
227 - 0 - 3.1872
228 - 0 - 3.22318
229 - 0 - 3.24223
230 - 0 - 3.24692
231 - 0 - 3.27239
232 - 0 - 3.31078
233 - 0 - 3.33595
234 - 0 - 3.36199
235 - 0 - 3.37877
236 - 0 - 3.41917
237 - 0 - 3.42751
238 - 0 - 3.45277
239 - 0 - 3.50109
240 - 0 - 3.53337
241 - 0 - 3.53576
242 - 0 - 3.55265
243 - 0 - 3.55712
244 - 0 - 3.56435
245 - 0 - 3.56937
246 - 0 - 3.61311
247 - 0 - 3.61463
248 - 0 - 3.72067
249 - 0 - 3.74752
250 - 0 - 3.75804
251 - 0 - 3.7781
252 - 0 - 3.80378
253 - 0 - 3.86873
254 - 0 - 3.88001
255 - 0 - 3.89052
256 - 0 - 3.89935
257 - 0 - 3.92624
258 - 0 - 4.02866
259 - 0 - 4.10922
260 - 0 - 4.2661
261 - 0 - 4.38278
262 - 0 - 4.46435
263 - 0 - 4.55166
264 - 0 - 4.62195
265 - 0 - 4.73678
266 - 0 - 4.77207
267 - 0 - 4.80013
268 - 0 - 4.81516
269 - 0 - 4.99775
270 - 0 - 5.01128
271 - 0 - 5.02778
272 - 0 - 5.03589
273 - 0 - 5.09316
274 - 0 - 5.25738
275 - 0 - 5.4699
276 - 0 - 5.50047
277 - 0 - 5.98048
278 - 0 - 6.32679
279 - 0 - 6.70939
280 - 0 - 6.72893
281 - 0 - 6.80167
282 - 0 - 6.83093
283 - 0 - 6.91012
284 - 0 - 6.94673
285 - 0 - 7.03251
286 - 0 - 7.16055
287 - 0 - 7.2496
288 - 0 - 7.28151
289 - 0 - 9.87605
290 - 0 - 23.56435
291 - 0 - 23.96583
292 - 0 - 23.97082
293 - 0 - 24.03959
294 - 0 - 24.09593
295 - 0 - 24.10652
296 - 0 - 25.85512
297 - 0 - 26.24893
298 - 0 - 27.33863
299 - 0 - 35.5462
300 - 0 - 49.93461
301 - 0 - 50.04524
302 - 0 - 215.8764
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18780  
2 C 0.08633  
3 C -0.20908  
4 C -0.03995  
5 C -0.19312  
6 C -0.18011  
7 H 0.21952  
8 H 0.22817  
9 Cl 0.02896  
10 H 0.25962  
11 N 0.49690  
12 O -0.37815  
13 O -0.37800  
14 H 0.24671  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999030452 - -10.070084256
2 C1 Val(2S) 0.950793492 - -0.205483738
3 C1 Ryd(3S) 0.001500860 - 0.964645127
4 C1 Ryd(4S) 0.000130065 - 1.627087724
5 C1 Ryd(5S) 0.000013160 - 21.082716803
6 C1 Val(2p) 1.127129569 - -0.098021386
7 C1 Ryd(4p) 0.005849275 - 1.084511970
8 C1 Ryd(3p) 0.000449404 - 0.510565416
9 C1 Ryd(5p) 0.000151629 - 3.378853258
10 C1 Val(2p) 1.131862493 - -0.100483414
11 C1 Ryd(4p) 0.005456907 - 0.944061347
12 C1 Ryd(3p) 0.000376518 - 0.530969998
13 C1 Ryd(5p) 0.000146914 - 3.353880801
14 C1 Val(2p) 0.957596738 - -0.147787612
15 C1 Ryd(4p) 0.001373419 - 0.494004617
16 C1 Ryd(3p) 0.000364984 - 0.308479335
17 C1 Ryd(5p) 0.000029274 - 2.744164871
18 C1 Ryd(3d) 0.000743516 - 2.017040033
19 C1 Ryd(4d) 0.000774477 - 3.649844251
20 C1 Ryd(3d) 0.000344342 - 1.244680849
21 C1 Ryd(4d) 0.000130930 - 3.082573079
22 C1 Ryd(3d) 0.000433627 - 1.251333911
23 C1 Ryd(4d) 0.000073663 - 3.092880541
24 C1 Ryd(3d) 0.000884408 - 2.099119721
25 C1 Ryd(4d) 0.000353336 - 3.605242146
26 C1 Ryd(3d) 0.001734577 - 1.702337016
27 C1 Ryd(4d) 0.000069927 - 3.369307496
28 C2 Cor(1S) 1.998750065 - -10.124252761
29 C2 Val(2S) 0.876185706 - -0.199460767
30 C2 Ryd(3S) 0.000701261 - 0.922310508
31 C2 Ryd(4S) 0.000210945 - 2.035138893
32 C2 Ryd(5S) 0.000013185 - 20.088027079
33 C2 Val(2p) 0.852445061 - -0.099213526
34 C2 Ryd(4p) 0.006745373 - 0.894351620
35 C2 Ryd(3p) 0.000167661 - 0.608028375
36 C2 Ryd(5p) 0.000117085 - 3.311556222
37 C2 Val(2p) 1.098636659 - -0.114849922
38 C2 Ryd(4p) 0.007361044 - 1.353894734
39 C2 Ryd(3p) 0.000506670 - 0.477918230
40 C2 Ryd(5p) 0.000149101 - 3.240878581
41 C2 Val(2p) 1.065163108 - -0.168944543
42 C2 Ryd(4p) 0.000461211 - 0.563784156
43 C2 Ryd(3p) 0.000398655 - 0.425447450
44 C2 Ryd(5p) 0.000049703 - 2.597691580
45 C2 Ryd(3d) 0.000683464 - 2.221253796
46 C2 Ryd(4d) 0.000574833 - 3.804393514
47 C2 Ryd(3d) 0.000422942 - 1.274977490
48 C2 Ryd(4d) 0.000097740 - 3.154997795
49 C2 Ryd(3d) 0.000400880 - 1.282980757
50 C2 Ryd(4d) 0.000215128 - 3.176185169
51 C2 Ryd(3d) 0.001040848 - 2.059339792
52 C2 Ryd(4d) 0.000780147 - 3.661868160
53 C2 Ryd(3d) 0.001219135 - 1.710187526
54 C2 Ryd(4d) 0.000175593 - 3.385906807
55 C3 Cor(1S) 1.998835907 - -10.069749896
56 C3 Val(2S) 0.946816711 - -0.201936263
57 C3 Ryd(3S) 0.002068916 - 1.049658826
58 C3 Ryd(4S) 0.000233273 - 1.084654285
59 C3 Ryd(5S) 0.000016710 - 21.749475285
60 C3 Val(2p) 1.089276921 - -0.112595759
61 C3 Ryd(4p) 0.005593693 - 0.938716396
62 C3 Ryd(3p) 0.000334692 - 0.562311671
63 C3 Ryd(5p) 0.000191065 - 3.428827700
64 C3 Val(2p) 1.191626006 - -0.116866171
65 C3 Ryd(4p) 0.006382460 - 0.975512252
66 C3 Ryd(3p) 0.000376885 - 0.433490040
67 C3 Ryd(5p) 0.000114830 - 3.484132562
68 C3 Val(2p) 0.958906878 - -0.150937683
69 C3 Ryd(4p) 0.001378682 - 0.477337435
70 C3 Ryd(3p) 0.000528160 - 0.302645464
71 C3 Ryd(5p) 0.000028615 - 2.778481203
72 C3 Ryd(3d) 0.001414958 - 2.060305978
73 C3 Ryd(4d) 0.000323591 - 3.676379314
74 C3 Ryd(3d) 0.000318441 - 1.285402354
75 C3 Ryd(4d) 0.000161787 - 3.098004689
76 C3 Ryd(3d) 0.000649829 - 1.211509826
77 C3 Ryd(4d) 0.000057609 - 3.047272273
78 C3 Ryd(3d) 0.000940793 - 1.982278709
79 C3 Ryd(4d) 0.000614571 - 3.600735566
80 C3 Ryd(3d) 0.001816717 - 1.686052037
81 C3 Ryd(4d) 0.000069205 - 3.372603028
82 C4 Cor(1S) 1.998566387 - -10.141329647
83 C4 Val(2S) 0.929440271 - -0.249956021
84 C4 Ryd(3S) 0.000791503 - 1.032162254
85 C4 Ryd(4S) 0.000191174 - 1.132118190
86 C4 Ryd(5S) 0.000014544 - 21.961137088
87 C4 Val(2p) 1.021346825 - -0.144780966
88 C4 Ryd(4p) 0.006418673 - 0.838775935
89 C4 Ryd(3p) 0.000237717 - 0.480019826
90 C4 Ryd(5p) 0.000204864 - 3.540884091
91 C4 Val(2p) 1.001090125 - -0.161064333
92 C4 Ryd(4p) 0.006544696 - 0.835796109
93 C4 Ryd(3p) 0.000254856 - 0.429988148
94 C4 Ryd(5p) 0.000202379 - 3.496296231
95 C4 Val(2p) 1.061495510 - -0.177724717
96 C4 Ryd(4p) 0.001077229 - 0.525196354
97 C4 Ryd(3p) 0.000393823 - 0.299957692
98 C4 Ryd(5p) 0.000032766 - 2.737631238
99 C4 Ryd(3d) 0.002653644 - 1.721762810
100 C4 Ryd(4d) 0.000592684 - 3.702926673
101 C4 Ryd(3d) 0.001145763 - 1.029172359
102 C4 Ryd(4d) 0.000192065 - 3.300669643
103 C4 Ryd(3d) 0.001489106 - 0.998614337
104 C4 Ryd(4d) 0.000185309 - 3.296445452
105 C4 Ryd(3d) 0.001684635 - 1.754033157
106 C4 Ryd(4d) 0.000506470 - 3.706708963
107 C4 Ryd(3d) 0.003083921 - 1.382084630
108 C4 Ryd(4d) 0.000117705 - 3.490548854
109 C5 Cor(1S) 1.998957714 - -10.071247547
110 C5 Val(2S) 0.950772397 - -0.205879212
111 C5 Ryd(4S) 0.001785725 - 0.942467003
112 C5 Ryd(3S) 0.000241069 - 0.866394699
113 C5 Ryd(5S) 0.000011324 - 21.923370987
114 C5 Val(2p) 1.188004468 - -0.107838392
115 C5 Ryd(4p) 0.006743585 - 1.017821105
116 C5 Ryd(3p) 0.000319679 - 0.388591603
117 C5 Ryd(5p) 0.000046724 - 3.453336902
118 C5 Val(2p) 1.068606941 - -0.104416452
119 C5 Ryd(4p) 0.004959084 - 0.750977686
120 C5 Ryd(3p) 0.000352576 - 0.480749484
121 C5 Ryd(5p) 0.000207605 - 3.437377020
122 C5 Val(2p) 0.965163395 - -0.150265236
123 C5 Ryd(4p) 0.000848167 - 0.471567730
124 C5 Ryd(3p) 0.000365620 - 0.279484503
125 C5 Ryd(5p) 0.000023608 - 2.744346575
126 C5 Ryd(3d) 0.001322770 - 2.067035412
127 C5 Ryd(4d) 0.000111939 - 3.465480143
128 C5 Ryd(3d) 0.000542720 - 1.337088896
129 C5 Ryd(4d) 0.000053024 - 2.860077790
130 C5 Ryd(3d) 0.000210387 - 1.443014893
131 C5 Ryd(4d) 0.000133551 - 2.952760617
132 C5 Ryd(3d) 0.001005975 - 2.021574899
133 C5 Ryd(4d) 0.000824503 - 3.469431704
134 C5 Ryd(3d) 0.001436818 - 1.758817515
135 C5 Ryd(4d) 0.000065932 - 3.191083443
136 C6 Cor(1S) 1.999157867 - -10.073588230
137 C6 Val(2S) 0.950356202 - -0.207958798
138 C6 Ryd(4S) 0.001148550 - 1.390081181
139 C6 Ryd(3S) 0.000107136 - 1.192008387
140 C6 Ryd(5S) 0.000011960 - 20.805696944
141 C6 Val(2p) 1.066565533 - -0.088338260
142 C6 Ryd(4p) 0.004587907 - 0.851445710
143 C6 Ryd(3p) 0.000422324 - 0.448158159
144 C6 Ryd(5p) 0.000188720 - 3.378276765
145 C6 Val(2p) 1.159936931 - -0.096319673
146 C6 Ryd(4p) 0.006280052 - 1.082486240
147 C6 Ryd(3p) 0.000287143 - 0.313403482
148 C6 Ryd(5p) 0.000079075 - 3.412172706
149 C6 Val(2p) 0.984834275 - -0.149381411
150 C6 Ryd(4p) 0.000695229 - 0.501875303
151 C6 Ryd(3p) 0.000291925 - 0.299148558
152 C6 Ryd(5p) 0.000024404 - 2.699435859
153 C6 Ryd(3d) 0.000745127 - 2.045308592
154 C6 Ryd(4d) 0.000584292 - 3.596022498
155 C6 Ryd(3d) 0.000245113 - 1.303500898
156 C6 Ryd(4d) 0.000128961 - 3.107251608
157 C6 Ryd(3d) 0.000409784 - 1.206963903
158 C6 Ryd(4d) 0.000055174 - 3.030022584
159 C6 Ryd(3d) 0.000806988 - 2.050184462
160 C6 Ryd(4d) 0.000692258 - 3.596119318
161 C6 Ryd(3d) 0.001404520 - 1.708537449
162 C6 Ryd(4d) 0.000058532 - 3.333537109
163 H7 Val(1S) 0.779201099 - 0.017607042
164 H7 Ryd(2S) 0.000463325 - 0.985029458
165 H7 Ryd(3S) 0.000165126 - 2.007778798
166 H7 Ryd(2p) 0.000091511 - 2.578778758
167 H7 Ryd(2p) 0.000356381 - 2.817360861
168 H7 Ryd(2p) 0.000198313 - 1.882049641
169 H8 Val(1S) 0.770170681 - 0.017131685
170 H8 Ryd(2S) 0.000794354 - 1.068175654
171 H8 Ryd(3S) 0.000192099 - 1.880822263
172 H8 Ryd(2p) 0.000379638 - 2.879312732
173 H8 Ryd(2p) 0.000071350 - 2.528372698
174 H8 Ryd(2p) 0.000218738 - 1.886192625
175 Cl9 Cor(1S) 1.999999908 - -100.275948307
176 Cl9 Cor(2S) 1.999694213 - -10.469745932
177 Cl9 Val(3S) 1.834749594 - -1.021428454
178 Cl9 Ryd(5S) 0.001837801 - 1.054012243
179 Cl9 Ryd(4S) 0.000075026 - 0.852767093
180 Cl9 Ryd(6S) 0.000001264 - 17.604213165
181 Cl9 Ryd(7S) 0.000000002 - 207.704955227
182 Cl9 Cor(2p) 1.999958740 - -7.244348006
183 Cl9 Val(3p) 1.661340450 - -0.321066651
184 Cl9 Ryd(4p) 0.002611050 - 0.459150721
185 Cl9 Ryd(5p) 0.000115580 - 0.981645782
186 Cl9 Ryd(6p) 0.000009411 - 4.731724368
187 Cl9 Ryd(7p) 0.000001776 - 23.288115971
188 Cl9 Cor(2p) 1.999945412 - -7.245727969
189 Cl9 Val(3p) 1.535350447 - -0.312320276
190 Cl9 Ryd(4p) 0.002928221 - 0.451349590
191 Cl9 Ryd(5p) 0.000132700 - 0.975728219
192 Cl9 Ryd(6p) 0.000011049 - 4.934371907
193 Cl9 Ryd(7p) 0.000002079 - 23.215962064
194 Cl9 Cor(2p) 1.999992890 - -7.241386414
195 Cl9 Val(3p) 1.921821642 - -0.340904640
196 Cl9 Ryd(4p) 0.001767316 - 0.448288812
197 Cl9 Ryd(5p) 0.000119562 - 0.860517884
198 Cl9 Ryd(6p) 0.000002670 - 3.825659849
199 Cl9 Ryd(7p) 0.000000847 - 23.531196030
200 Cl9 Ryd(3d) 0.003049363 - 1.484673861
201 Cl9 Ryd(4d) 0.000046604 - 2.639190435
202 Cl9 Ryd(3d) 0.001370924 - 0.786215539
203 Cl9 Ryd(4d) 0.000030672 - 2.246734275
204 Cl9 Ryd(3d) 0.001917122 - 0.813713659
205 Cl9 Ryd(4d) 0.000041502 - 2.287842885
206 Cl9 Ryd(3d) 0.001054563 - 1.201239394
207 Cl9 Ryd(4d) 0.000017731 - 2.607416266
208 Cl9 Ryd(3d) 0.001004827 - 0.980456292
209 Cl9 Ryd(4d) 0.000038858 - 2.371665211
210 H10 Val(1S) 0.738129264 - 0.030331888
211 H10 Ryd(2S) 0.001427032 - 1.192041667
212 H10 Ryd(3S) 0.000187412 - 1.719606622
213 H10 Ryd(2p) 0.000126910 - 2.653576938
214 H10 Ryd(2p) 0.000314092 - 2.859259305
215 H10 Ryd(2p) 0.000194279 - 1.930017407
216 N11 Cor(1S) 1.999446389 - -14.423319490
217 N11 Val(2S) 1.090579427 - -0.544994806
218 N11 Ryd(4S) 0.004422110 - 1.244851842
219 N11 Ryd(3S) 0.000451524 - 0.913571858
220 N11 Ryd(5S) 0.000010107 - 35.267741144
221 N11 Val(2p) 1.194301336 - -0.318858921
222 N11 Ryd(4p) 0.010902056 - 0.946236251
223 N11 Ryd(3p) 0.001176051 - 0.641748914
224 N11 Ryd(5p) 0.000051140 - 4.305926104
225 N11 Val(2p) 1.007581668 - -0.286465799
226 N11 Ryd(4p) 0.018000032 - 1.121678653
227 N11 Ryd(3p) 0.000252225 - 0.593082250
228 N11 Ryd(5p) 0.000046111 - 4.492560712
229 N11 Val(2p) 1.158482076 - -0.337090131
230 N11 Ryd(4p) 0.001526869 - 0.659985194
231 N11 Ryd(3p) 0.000328334 - 0.551568933
232 N11 Ryd(5p) 0.000041780 - 3.636329180
233 N11 Ryd(3d) 0.003958556 - 2.480335894
234 N11 Ryd(4d) 0.000197651 - 5.044579573
235 N11 Ryd(3d) 0.001124859 - 1.741608632
236 N11 Ryd(4d) 0.000007355 - 4.436824383
237 N11 Ryd(3d) 0.004569386 - 1.862121247
238 N11 Ryd(4d) 0.000012513 - 4.426327249
239 N11 Ryd(3d) 0.004537483 - 2.416492611
240 N11 Ryd(4d) 0.000086640 - 4.955802031
241 N11 Ryd(3d) 0.000879268 - 1.974386784
242 N11 Ryd(4d) 0.000130469 - 4.610324309
243 O12 Cor(1S) 1.999793464 - -18.960960456
244 O12 Val(2S) 1.748028396 - -0.920447228
245 O12 Ryd(3S) 0.001425818 - 1.421695981
246 O12 Ryd(4S) 0.000164998 - 1.962682392
247 O12 Ryd(5S) 0.000000249 - 49.365967817
248 O12 Val(2p) 1.665613410 - -0.300418153
249 O12 Ryd(3p) 0.002015012 - 0.725761359
250 O12 Ryd(4p) 0.000156196 - 0.863701187
251 O12 Ryd(5p) 0.000026700 - 5.223676177
252 O12 Val(2p) 1.500551060 - -0.292158401
253 O12 Ryd(3p) 0.002592650 - 0.693319778
254 O12 Ryd(4p) 0.000164057 - 1.005421961
255 O12 Ryd(5p) 0.000062524 - 5.295917387
256 O12 Val(2p) 1.442572773 - -0.299182070
257 O12 Ryd(3p) 0.001537895 - 0.564933321
258 O12 Ryd(4p) 0.000197611 - 0.829998255
259 O12 Ryd(5p) 0.000003050 - 4.930893852
260 O12 Ryd(3d) 0.003832710 - 2.098970510
261 O12 Ryd(4d) 0.000020711 - 6.985927463
262 O12 Ryd(3d) 0.001980946 - 1.683741082
263 O12 Ryd(4d) 0.000022388 - 6.719618596
264 O12 Ryd(3d) 0.002101342 - 1.762896340
265 O12 Ryd(4d) 0.000017935 - 6.780713641
266 O12 Ryd(3d) 0.003960434 - 2.018147901
267 O12 Ryd(4d) 0.000050580 - 6.999035598
268 O12 Ryd(3d) 0.001249739 - 1.792322065
269 O12 Ryd(4d) 0.000011495 - 6.785575449
270 O13 Cor(1S) 1.999793387 - -18.960892220
271 O13 Val(2S) 1.748023448 - -0.920473623
272 O13 Ryd(3S) 0.001514229 - 1.413678180
273 O13 Ryd(4S) 0.000159786 - 1.961195986
274 O13 Ryd(5S) 0.000000272 - 49.364501927
275 O13 Val(2p) 1.841269103 - -0.309952444
276 O13 Ryd(3p) 0.002668050 - 0.745459089
277 O13 Ryd(4p) 0.000162925 - 0.939208506
278 O13 Ryd(5p) 0.000012874 - 5.155322043
279 O13 Val(2p) 1.325100829 - -0.282596504
280 O13 Ryd(3p) 0.001899237 - 0.662968919
281 O13 Ryd(4p) 0.000151373 - 0.944702986
282 O13 Ryd(5p) 0.000086531 - 5.374695153
283 O13 Val(2p) 1.442081552 - -0.299115789
284 O13 Ryd(3p) 0.001567826 - 0.559990996
285 O13 Ryd(4p) 0.000204771 - 0.833334891
286 O13 Ryd(5p) 0.000003251 - 4.933334882
287 O13 Ryd(3d) 0.003564134 - 2.047702014
288 O13 Ryd(4d) 0.000032560 - 7.005536076
289 O13 Ryd(3d) 0.000737892 - 1.601740566
290 O13 Ryd(4d) 0.000012281 - 6.654019547
291 O13 Ryd(3d) 0.003365132 - 1.843492336
292 O13 Ryd(4d) 0.000028154 - 6.847958466
293 O13 Ryd(3d) 0.004253908 - 2.070275526
294 O13 Ryd(4d) 0.000039904 - 6.982550162
295 O13 Ryd(3d) 0.001255569 - 1.792299861
296 O13 Ryd(4d) 0.000012097 - 6.787467423
297 H14 Val(1S) 0.751533826 - 0.031795726
298 H14 Ryd(2S) 0.000959651 - 1.237189123
299 H14 Ryd(3S) 0.000161209 - 1.697738492
300 H14 Ryd(2p) 0.000244561 - 2.749487704
301 H14 Ryd(2p) 0.000219408 - 2.745443428
302 H14 Ryd(2p) 0.000172300 - 1.931992661

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.24%)p1.92(65.61%)d0.00(0.15%) 0.976358832 - -0.100800152
2 BD(1)C2(C1) 2s(38.41%)p1.60(61.51%)d0.00(0.08%) 1.020631366 - -0.126811759
3 BD(1)C1(C6) 1s(35.93%)p1.78(63.96%)d0.00(0.11%) 1.003464784 - -0.104683487
4 BD(1)C6(C1) 6s(35.62%)p1.80(64.27%)d0.00(0.12%) 0.986539724 - -0.100866762
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.958342267 - -0.147971844
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.985617123 - -0.149709025
7 BD(1)C1(H14) 1s(29.68%)p2.37(70.28%)d0.00(0.04%) 1.236710810 - -0.180408444
8 BD(1)H14(C1) 14s(99.95%)p0.00(0.05%) 0.751899925 - 0.034462447
9 BD(1)C2(C3) 2s(37.85%)p1.64(62.08%)d0.00(0.07%) 1.006345216 - -0.122247133
10 BD(1)C3(C2) 3s(34.45%)p1.90(65.38%)d0.00(0.17%) 0.984904587 - -0.107438882
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.065355653 - -0.168977606
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.959665898 - -0.150404557
13 BD(1)C2(N11) 2s(23.58%)p3.24(76.31%)d0.00(0.10%) 0.803465305 - -0.145472725
14 BD(1)N11(C2) 11s(35.67%)p1.80(64.27%)d0.00(0.06%) 1.290314344 - -0.438257122
15 BD(1)C3(C4) 3s(35.59%)p1.81(64.29%)d0.00(0.12%) 1.001160760 - -0.114228273
16 BD(1)C4(C3) 4s(38.32%)p1.61(61.60%)d0.00(0.08%) 1.002121489 - -0.126041623
17 BD(1)C3(H10) 3s(29.81%)p2.35(70.14%)d0.00(0.05%) 1.248593192 - -0.190983175
18 BD(1)H10(C3) 10s(99.96%)p0.00(0.04%) 0.738455325 - 0.033465743
19 BD(1)C4(C5) 4s(38.62%)p1.59(61.30%)d0.00(0.08%) 1.016859269 - -0.132831575
20 BD(1)C5(C4) 5s(35.04%)p1.85(64.84%)d0.00(0.12%) 0.991219810 - -0.110763575
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.062146444 - -0.177484257
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.965903077 - -0.149710654
23 BD(1)C4(Cl9) 4s(22.74%)p3.38(76.81%)d0.02(0.45%) 0.939947260 - -0.285493228
24 BD(1)Cl9(C4) 9s(17.37%)p4.74(82.28%)d0.02(0.35%) 1.079030592 - -0.337650521
25 BD(1)C5(C6) 5s(35.79%)p1.79(64.07%)d0.00(0.14%) 1.003057881 - -0.108433594
26 BD(1)C6(C5) 6s(35.57%)p1.81(64.33%)d0.00(0.10%) 0.985775460 - -0.101672472
27 BD(1)C5(H8) 5s(29.04%)p2.44(70.91%)d0.00(0.05%) 1.220718245 - -0.179513422
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.770496093 - 0.019484789
29 BD(1)C6(H7) 6s(28.68%)p2.48(71.27%)d0.00(0.04%) 1.211787833 - -0.171991218
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.779543814 - 0.019590972
31 BD(1)N11(O12) 11s(32.07%)p2.12(67.84%)d0.00(0.09%) 1.006361502 - -0.349062008
32 BD(1)O12(N11) 12s(24.91%)p3.00(74.66%)d0.02(0.42%) 1.045229475 - -0.362334999
33 BD(1)N11(O13) 11s(32.07%)p2.11(67.83%)d0.00(0.09%) 1.006539542 - -0.349437126
34 BD(1)O13(N11) 13s(24.92%)p3.00(74.66%)d0.02(0.42%) 1.045280989 - -0.362442125
35 BD(2)N11(O13) 11s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.157936123 - -0.334426357
36 BD(2)O13(N11) 13s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.445922895 - -0.299682799
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999032421 - -10.070354040
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998756526 - -10.124436134
39 CR(1)C3 s(100.00%) 1.998836661 - -10.070233307
40 CR(1)C4 s(100.00%) 1.998570520 - -10.141260483
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998959634 - -10.071750420
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999160460 - -10.073740076
43 CR(1)Cl9 s(100.00%) 1.999999908 - -100.275955161
44 CR(2)Cl9 s(100.00%)p0.00(0.00%) 1.999692730 - -10.470476270
45 CR(3)Cl9 s(0.00%)p1.00(100.00%) 1.999958657 - -7.244333536
46 CR(4)Cl9 s(0.00%)p1.00(100.00%) 1.999945307 - -7.245701133
47 CR(5)Cl9 s(0.00%)p1.00(100.00%) 1.999992855 - -7.241362603
48 CR(1)N11 s(100.00%) 1.999447040 - -14.423050490
49 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999792260 - -18.961979341
50 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999792188 - -18.961914738
51 LP(1)Cl9 s(82.74%)p0.21(17.25%)d0.00(0.01%) 1.991786527 - -0.954432223
52 LP(2)Cl9 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.970080161 - -0.342225962
53 LP(3)Cl9 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.922688089 - -0.341061252
54 LP(1)O12 s(74.99%)p0.33(24.98%)d0.00(0.03%) 1.981360159 - -0.823657173
55 LP(2)O12 s(0.11%)p99.99(99.70%)d1.83(0.19%) 1.898898164 - -0.315979857
56 LP(3)O12 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.446712758 - -0.300924940
57 LP(1)O13 s(74.98%)p0.33(24.99%)d0.00(0.03%) 1.981441172 - -0.823519191
58 LP(2)O13 s(0.11%)p99.99(99.69%)d1.72(0.19%) 1.899002066 - -0.316115778
59 RY*(1)C1 s(1.25%)p72.73(90.83%)d6.34(7.92%) 0.006447870 - 1.262763755
60 RY*(2)C1 s(0.47%)p99.99(95.76%)d8.06(3.78%) 0.003218094 - 1.027916475
61 RY*(3)C1 s(0.00%)p1.00(85.20%)d0.17(14.80%) 0.001479759 - 0.420718317
62 RY*(4)C1 s(34.35%)p0.29(9.90%)d1.62(55.76%) 0.000699487 - 1.712337713
63 RY*(5)C1 s(4.57%)p11.58(52.98%)d9.28(42.45%) 0.000562360 - 1.833050872
64 RY*(6)C1 s(0.00%)p1.00(1.84%)d53.39(98.16%) 0.000383946 - 2.694086788
65 RY*(7)C1 s(19.22%)p2.90(55.80%)d1.30(24.98%) 0.000346526 - 2.145753360
66 RY*(8)C1 s(47.10%)p0.48(22.76%)d0.64(30.14%) 0.000220975 - 1.498795350
67 RY*(9)C1 s(4.57%)p1.48(6.77%)d19.38(88.65%) 0.000153318 - 1.790429408
68 RY*(10)C1 s(37.21%)p1.22(45.52%)d0.46(17.27%) 0.000105482 - 2.518696011
69 RY*(11)C1 s(0.00%)p1.00(36.00%)d1.78(64.00%) 0.000085675 - 0.863355444
70 RY*(12)C1 s(20.69%)p2.16(44.67%)d1.67(34.63%) 0.000063373 - 2.623617618
71 RY*(13)C1 s(0.00%)p1.00(59.78%)d0.67(40.22%) 0.000054672 - 1.007022681
72 RY*(14)C1 s(13.27%)p2.06(27.35%)d4.47(59.37%) 0.000036605 - 1.759748530
73 RY*(15)C1 s(89.93%)p0.08(7.50%)d0.03(2.57%) 0.000002670 - 19.294424604
74 RY*(16)C1 s(5.02%)p6.38(32.01%)d12.55(62.97%) 0.000012082 - 2.607545554
75 RY*(17)C1 s(0.00%)p1.00(97.63%)d0.02(2.37%) 0.000000505 - 2.637375543
76 RY*(18)C1 s(0.00%)p1.00(5.74%)d16.41(94.26%) 0.000000100 - 3.005086469
77 RY*(19)C1 s(4.18%)p22.14(92.55%)d0.78(3.27%) 0.000006264 - 3.123332966
78 RY*(20)C1 s(0.00%)p1.00(13.85%)d6.22(86.15%) 0.000000052 - 1.590656193
79 RY*(21)C1 s(17.98%)p0.85(15.29%)d3.71(66.74%) 0.000006646 - 3.228726195
80 RY*(22)C1 s(0.33%)p1.34(0.45%)d99.99(99.22%) 0.000002380 - 3.475218024
81 RY*(1)C2 s(0.21%)p99.99(98.43%)d6.57(1.36%) 0.007254334 - 1.421934065
82 RY*(2)C2 s(0.87%)p99.99(91.32%)d8.97(7.81%) 0.006766419 - 1.042415864
83 RY*(3)C2 s(69.62%)p0.08(5.43%)d0.36(24.94%) 0.000831009 - 1.654728632
84 RY*(4)C2 s(2.85%)p12.74(36.30%)d21.36(60.86%) 0.000763570 - 2.512716059
85 RY*(5)C2 s(0.00%)p1.00(66.19%)d0.51(33.81%) 0.000664325 - 1.167701715
86 RY*(6)C2 s(0.00%)p1.00(10.35%)d8.66(89.65%) 0.000635590 - 2.219263061
87 RY*(7)C2 s(10.03%)p0.67(6.75%)d8.30(83.22%) 0.000539573 - 2.188765112
88 RY*(8)C2 s(0.00%)p1.00(32.27%)d2.10(67.73%) 0.000437734 - 0.878739532
89 RY*(9)C2 s(0.89%)p43.93(39.04%)d67.60(60.07%) 0.000416239 - 1.529921430
90 RY*(10)C2 s(7.91%)p1.24(9.78%)d10.40(82.31%) 0.000203032 - 1.525520516
91 RY*(11)C2 s(53.68%)p0.52(28.13%)d0.34(18.20%) 0.000150212 - 3.119264619
92 RY*(12)C2 s(10.94%)p1.97(21.53%)d6.17(67.53%) 0.000128247 - 2.436503902
93 RY*(13)C2 s(0.00%)p1.00(1.11%)d88.73(98.89%) 0.000104460 - 1.977254713
94 RY*(14)C2 s(27.66%)p2.41(66.70%)d0.20(5.64%) 0.000082595 - 1.939184890
95 RY*(15)C2 s(0.90%)p99.99(93.15%)d6.58(5.95%) 0.000075433 - 2.837477915
96 RY*(16)C2 s(5.08%)p5.08(25.83%)d13.59(69.09%) 0.000025653 - 3.589912838
97 RY*(17)C2 s(8.59%)p8.59(73.80%)d2.05(17.62%) 0.000011077 - 2.252992796
98 RY*(18)C2 s(94.62%)p0.02(1.45%)d0.04(3.93%) 0.000010090 - 18.554143040
99 RY*(19)C2 s(0.00%)p1.00(98.63%)d0.01(1.37%) 0.000000039 - 2.660328170
100 RY*(20)C2 s(0.00%)p1.00(80.58%)d0.24(19.42%) 0.000004591 - 0.718753744
101 RY*(21)C2 s(0.00%)p1.00(10.88%)d8.19(89.12%) 0.000006974 - 2.854056526
102 RY*(22)C2 s(6.30%)p0.40(2.49%)d14.48(91.21%) 0.000007939 - 3.150762934
103 RY*(1)C3 s(0.66%)p99.99(89.74%)d14.59(9.61%) 0.005747625 - 1.097872617
104 RY*(2)C3 s(3.39%)p28.06(95.10%)d0.45(1.52%) 0.004804889 - 0.947030185
105 RY*(3)C3 s(0.00%)p1.00(88.11%)d0.13(11.89%) 0.001505496 - 0.397701901
106 RY*(4)C3 s(63.20%)p0.16(10.39%)d0.42(26.41%) 0.001079407 - 1.416308462
107 RY*(5)C3 s(18.45%)p1.08(19.92%)d3.34(61.63%) 0.000881539 - 1.434217402
108 RY*(6)C3 s(0.00%)p1.00(13.50%)d6.41(86.50%) 0.000436245 - 2.428131656
109 RY*(7)C3 s(15.17%)p2.88(43.65%)d2.71(41.18%) 0.000351026 - 1.502002221
110 RY*(8)C3 s(0.00%)p1.00(49.11%)d1.04(50.89%) 0.000324221 - 1.050790165
111 RY*(9)C3 s(12.30%)p4.20(51.67%)d2.93(36.04%) 0.000261915 - 2.687890712
112 RY*(10)C3 s(9.58%)p3.30(31.64%)d6.14(58.78%) 0.000134399 - 1.965209215
113 RY*(11)C3 s(2.13%)p38.27(81.50%)d7.69(16.37%) 0.000113507 - 0.862708432
114 RY*(12)C3 s(6.80%)p4.75(32.30%)d8.95(60.89%) 0.000104552 - 1.955360945
115 RY*(13)C3 s(0.00%)p1.00(24.71%)d3.05(75.29%) 0.000091787 - 0.963413298
116 RY*(14)C3 s(22.27%)p2.95(65.59%)d0.55(12.14%) 0.000026077 - 7.434542823
117 RY*(15)C3 s(45.70%)p0.73(33.16%)d0.46(21.14%) 0.000030859 - 1.554740863
118 RY*(16)C3 s(0.00%)p1.00(23.88%)d3.19(76.12%) 0.000003882 - 1.282350069
119 RY*(17)C3 s(76.21%)p0.29(22.40%)d0.02(1.39%) 0.000001656 - 16.812608320
120 RY*(18)C3 s(0.00%)p1.00(1.19%)d82.86(98.81%) 0.000001172 - 3.286564080
121 RY*(19)C3 s(5.92%)p0.73(4.34%)d15.16(89.74%) 0.000004821 - 3.530933409
122 RY*(20)C3 s(16.71%)p1.11(18.57%)d3.87(64.72%) 0.000007817 - 3.228437626
123 RY*(21)C3 s(0.00%)p1.00(99.56%)d0.00(0.44%) 0.000001299 - 2.791168949
124 RY*(22)C3 s(1.66%)p0.14(0.23%)d59.28(98.12%) 0.000002617 - 3.637005965
125 RY*(1)C4 s(0.31%)p99.99(93.00%)d21.55(6.69%) 0.006902755 - 0.979959927
126 RY*(2)C4 s(0.04%)p99.99(86.92%)d99.99(13.04%) 0.006578947 - 0.772588786
127 RY*(3)C4 s(0.00%)p1.00(28.60%)d2.50(71.40%) 0.003252432 - 0.828181519
128 RY*(4)C4 s(19.20%)p0.68(12.99%)d3.53(67.81%) 0.000792125 - 1.514245171
129 RY*(5)C4 s(15.81%)p0.66(10.45%)d4.66(73.74%) 0.000755319 - 1.557995961
130 RY*(6)C4 s(24.57%)p0.38(9.32%)d2.69(66.11%) 0.000554796 - 1.989555170
131 RY*(7)C4 s(0.00%)p1.00(3.39%)d28.50(96.61%) 0.000484719 - 2.294432880
132 RY*(8)C4 s(0.05%)p99.99(56.53%)d99.99(43.42%) 0.000404104 - 2.036248303
133 RY*(9)C4 s(44.64%)p0.04(1.67%)d1.20(53.69%) 0.000182379 - 1.381160502
134 RY*(10)C4 s(12.60%)p2.75(34.71%)d4.18(52.69%) 0.000122538 - 3.704036742
135 RY*(11)C4 s(0.00%)p1.00(69.83%)d0.43(30.17%) 0.000094139 - 1.067226349
136 RY*(12)C4 s(8.34%)p10.14(84.58%)d0.85(7.07%) 0.000049581 - 4.287904271
137 RY*(13)C4 s(71.52%)p0.30(21.27%)d0.10(7.21%) 0.000053707 - 1.251880138
138 RY*(14)C4 s(0.00%)p1.00(37.96%)d1.63(62.04%) 0.000031201 - 1.763696634
139 RY*(15)C4 s(4.99%)p15.77(78.62%)d3.29(16.40%) 0.000024456 - 3.699188474
140 RY*(16)C4 s(0.00%)p1.00(57.49%)d0.74(42.51%) 0.000001865 - 1.362442880
141 RY*(17)C4 s(0.00%)p1.00(94.32%)d0.06(5.68%) 0.000000479 - 2.558421334
142 RY*(18)C4 s(0.00%)p1.00(8.42%)d10.88(91.58%) 0.000000292 - 2.313045021
143 RY*(19)C4 s(15.15%)p2.64(39.92%)d2.97(44.94%) 0.000005920 - 3.148893986
144 RY*(20)C4 s(78.98%)p0.22(17.49%)d0.04(3.53%) 0.000003734 - 17.058983930
145 RY*(21)C4 s(2.89%)p17.95(51.82%)d15.69(45.30%) 0.000010153 - 2.636108406
146 RY*(22)C4 s(1.22%)p0.83(1.01%)d79.91(97.77%) 0.000004020 - 3.474989134
147 RY*(1)C5 s(0.52%)p99.99(91.66%)d14.90(7.82%) 0.006112031 - 1.129722713
148 RY*(2)C5 s(1.67%)p57.89(96.86%)d0.88(1.47%) 0.002927556 - 0.968139589
149 RY*(3)C5 s(63.48%)p0.15(9.22%)d0.43(27.31%) 0.001250923 - 1.286948749
150 RY*(4)C5 s(17.38%)p0.83(14.50%)d3.92(68.12%) 0.000883648 - 1.376112183
151 RY*(5)C5 s(0.00%)p1.00(73.92%)d0.35(26.08%) 0.000859732 - 0.891628393
152 RY*(6)C5 s(0.00%)p1.00(13.54%)d6.38(86.46%) 0.000337146 - 1.880750820
153 RY*(7)C5 s(29.95%)p1.56(46.60%)d0.78(23.44%) 0.000330058 - 1.894786163
154 RY*(8)C5 s(0.00%)p1.00(47.80%)d1.09(52.20%) 0.000233031 - 1.344120628
155 RY*(9)C5 s(8.15%)p9.43(76.84%)d1.84(15.01%) 0.000146015 - 1.150641014
156 RY*(10)C5 s(9.18%)p5.23(47.97%)d4.67(42.85%) 0.000066975 - 2.394871212
157 RY*(11)C5 s(11.68%)p1.13(13.19%)d6.43(75.13%) 0.000044213 - 2.517796703
158 RY*(12)C5 s(9.73%)p4.10(39.91%)d5.18(50.37%) 0.000040270 - 2.578190372
159 RY*(13)C5 s(38.70%)p0.71(27.53%)d0.87(33.78%) 0.000004060 - 1.535772641
160 RY*(14)C5 s(3.70%)p5.94(21.98%)d20.10(74.33%) 0.000003469 - 2.707999519
161 RY*(15)C5 s(6.40%)p3.53(22.58%)d11.10(71.02%) 0.000004318 - 2.756758333
162 RY*(16)C5 s(0.00%)p1.00(6.49%)d14.40(93.51%) 0.000000045 - 3.076168456
163 RY*(17)C5 s(93.41%)p0.03(2.51%)d0.04(4.07%) 0.000001305 - 20.317254661
164 RY*(18)C5 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.000007042 - 1.445309561
165 RY*(19)C5 s(5.82%)p15.25(88.69%)d0.95(5.50%) 0.000004638 - 3.066135579
166 RY*(20)C5 s(0.00%)p1.00(58.46%)d0.71(41.54%) 0.000000261 - 0.683992617
167 RY*(21)C5 s(0.00%)p1.00(99.56%)d0.00(0.44%) 0.000000138 - 2.765815949
168 RY*(22)C5 s(0.36%)p0.41(0.15%)d99.99(99.49%) 0.000001778 - 3.534459580
169 RY*(1)C6 s(0.10%)p99.99(87.17%)d99.99(12.72%) 0.006163584 - 1.242527964
170 RY*(2)C6 s(0.83%)p99.99(98.72%)d0.55(0.45%) 0.002187255 - 1.335211333
171 RY*(3)C6 s(0.88%)p50.87(44.95%)d61.29(54.16%) 0.000676238 - 1.448203301
172 RY*(4)C6 s(0.00%)p1.00(67.50%)d0.48(32.50%) 0.000598552 - 0.557105991
173 RY*(5)C6 s(56.20%)p0.15(8.22%)d0.63(35.58%) 0.000518826 - 2.119606973
174 RY*(6)C6 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.000374018 - 2.617601740
175 RY*(7)C6 s(47.27%)p0.17(7.96%)d0.95(44.77%) 0.000215731 - 2.067778383
176 RY*(8)C6 s(5.73%)p3.35(19.20%)d13.11(75.08%) 0.000142557 - 1.640599588
177 RY*(9)C6 s(41.55%)p0.27(11.12%)d1.14(47.33%) 0.000108775 - 2.422897348
178 RY*(10)C6 s(0.00%)p1.00(32.47%)d2.08(67.53%) 0.000082023 - 1.000451606
179 RY*(11)C6 s(1.25%)p49.46(61.80%)d29.58(36.95%) 0.000050023 - 2.951164970
180 RY*(12)C6 s(13.87%)p4.77(66.14%)d1.44(19.99%) 0.000048721 - 3.606268953
181 RY*(13)C6 s(4.94%)p13.37(66.01%)d5.88(29.05%) 0.000013020 - 2.700069814
182 RY*(14)C6 s(23.60%)p1.04(24.49%)d2.20(51.91%) 0.000015911 - 2.761087562
183 RY*(15)C6 s(0.00%)p1.00(96.53%)d0.04(3.47%) 0.000000129 - 2.736829534
184 RY*(16)C6 s(0.00%)p1.00(9.40%)d9.64(90.60%) 0.000009717 - 1.848108844
185 RY*(17)C6 s(2.02%)p23.79(47.99%)d24.78(49.99%) 0.000008258 - 2.394328950
186 RY*(18)C6 s(0.00%)p1.00(1.18%)d84.00(98.82%) 0.000001728 - 3.050655986
187 RY*(19)C6 s(77.74%)p0.23(18.06%)d0.05(4.20%) 0.000000975 - 17.228880289
188 RY*(20)C6 s(23.01%)p1.41(32.40%)d1.94(44.58%) 0.000007187 - 1.870349818
189 RY*(21)C6 s(0.00%)p1.00(92.08%)d0.09(7.92%) 0.000001576 - 0.337772626
190 RY*(22)C6 s(1.16%)p5.09(5.88%)d80.42(92.96%) 0.000000581 - 3.396529323
191 RY*(1)H7 s(98.16%)p0.02(1.84%) 0.000471259 - 1.088316759
192 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000198313 - 1.882049641
193 RY*(3)H7 s(93.92%)p0.06(6.08%) 0.000174451 - 2.136433070
194 RY*(4)H7 s(0.45%)p99.99(99.55%) 0.000051662 - 2.539394071
195 RY*(5)H7 s(7.51%)p12.32(92.49%) 0.000036257 - 2.622820045
196 RY*(1)H8 s(99.00%)p0.01(1.00%) 0.000802538 - 1.124504307
197 RY*(2)H8 s(88.06%)p0.14(11.94%) 0.000214424 - 2.136887785
198 RY*(3)H8 s(0.00%)p1.00(100.00%) 0.000218738 - 1.886192625
199 RY*(4)H8 s(0.55%)p99.99(99.45%) 0.000059449 - 2.553042508
200 RY*(5)H8 s(12.43%)p7.05(87.57%) 0.000035619 - 2.539895640
201 RY*(1)Cl9 s(0.00%)p1.00(33.56%)d1.98(66.44%) 0.004308807 - 0.650134628
202 RY*(2)Cl9 s(0.20%)p99.99(68.70%)d99.99(31.10%) 0.002333895 - 0.659419032
203 RY*(3)Cl9 s(7.07%)p9.39(66.39%)d3.75(26.53%) 0.000743757 - 0.711067280
204 RY*(4)Cl9 s(55.46%)p0.16(8.88%)d0.64(35.66%) 0.000187742 - 0.838436133
205 RY*(5)Cl9 s(1.66%)p45.52(75.35%)d13.89(22.99%) 0.000135039 - 0.941144965
206 RY*(6)Cl9 s(0.00%)p1.00(0.73%)d99.99(99.27%) 0.000069485 - 0.527025267
207 RY*(7)Cl9 s(3.49%)p17.42(60.75%)d10.25(35.76%) 0.000019350 - 1.372588930
208 RY*(8)Cl9 s(10.56%)p3.46(36.55%)d5.01(52.89%) 0.000029330 - 1.430350348
209 RY*(9)Cl9 s(11.41%)p4.05(46.23%)d3.71(42.36%) 0.000014731 - 1.406462804
210 RY*(10)Cl9 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.753044492
211 RY*(11)Cl9 s(1.92%)p48.86(93.73%)d2.27(4.36%) 0.000003740 - 4.484536627
212 RY*(12)Cl9 s(0.36%)p99.99(98.57%)d3.01(1.07%) 0.000000185 - 23.461288990
213 RY*(13)Cl9 s(40.49%)p0.56(22.74%)d0.91(36.77%) 0.000006779 - 0.991532627
214 RY*(14)Cl9 s(0.00%)p1.00(99.46%)d0.01(0.54%) 0.000001557 - 0.851762367
215 RY*(15)Cl9 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000201 - 3.823538606
216 RY*(16)Cl9 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000007 - 23.543148071
217 RY*(17)Cl9 s(66.87%)p0.20(13.29%)d0.30(19.83%) 0.000001454 - 1.288678160
218 RY*(18)Cl9 s(0.58%)p9.29(5.43%)d99.99(93.99%) 0.000001089 - 2.591224240
219 RY*(19)Cl9 s(0.00%)p1.00(61.90%)d0.62(38.10%) 0.000003268 - 0.707464430
220 RY*(20)Cl9 s(0.00%)p1.00(4.19%)d22.87(95.81%) 0.000000404 - 2.314136514
221 RY*(21)Cl9 s(1.36%)p70.93(96.45%)d1.61(2.19%) 0.000001730 - 4.617034400
222 RY*(22)Cl9 s(0.00%)p1.00(0.34%)d99.99(99.66%) 0.000000476 - 2.383091848
223 RY*(23)Cl9 s(0.08%)p99.99(98.85%)d13.47(1.07%) 0.000000108 - 23.294939681
224 RY*(24)Cl9 s(0.21%)p25.10(5.15%)d99.99(94.65%) 0.000002601 - 2.509957669
225 RY*(25)Cl9 s(95.98%)p0.02(1.54%)d0.03(2.48%) 0.000000178 - 16.739328846
226 RY*(26)Cl9 s(2.20%)p0.85(1.86%)d43.66(95.94%) 0.000001077 - 2.427791797
227 RY*(1)H10 s(99.98%)p0.00(0.02%) 0.001430848 - 1.198164810
228 RY*(2)H10 s(86.43%)p0.16(13.57%) 0.000212095 - 1.980875583
229 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000194279 - 1.930017407
230 RY*(4)H10 s(0.33%)p99.99(99.67%) 0.000052214 - 2.660029260
231 RY*(5)H10 s(13.31%)p6.52(86.69%) 0.000034228 - 2.582281024
232 RY*(1)N11 s(0.00%)p1.00(98.28%)d0.02(1.72%) 0.017097826 - 1.130578603
233 RY*(2)N11 s(6.57%)p9.19(60.36%)d5.04(33.08%) 0.009532069 - 1.251551439
234 RY*(3)N11 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.006785766 - 1.811566392
235 RY*(4)N11 s(21.47%)p1.61(34.63%)d2.04(43.90%) 0.003521885 - 1.763368963
236 RY*(5)N11 s(0.01%)p1.00(2.45%)d39.87(97.54%) 0.003179229 - 2.390209320
237 RY*(6)N11 s(0.00%)p1.00(33.71%)d1.97(66.29%) 0.001319410 - 1.245378638
238 RY*(7)N11 s(17.92%)p0.75(13.39%)d3.83(68.70%) 0.000517753 - 1.744144463
239 RY*(8)N11 s(61.99%)p0.27(16.45%)d0.35(21.56%) 0.000184219 - 1.587132443
240 RY*(9)N11 s(0.16%)p99.99(17.08%)d99.99(82.76%) 0.000140035 - 4.629844371
241 RY*(10)N11 s(0.98%)p85.25(83.77%)d15.51(15.24%) 0.000095113 - 1.693264671
242 RY*(11)N11 s(31.68%)p1.31(41.60%)d0.84(26.72%) 0.000041840 - 1.925798718
243 RY*(12)N11 s(0.00%)p1.00(67.12%)d0.49(32.88%) 0.000040331 - 0.932137848
244 RY*(13)N11 s(5.08%)p18.18(92.41%)d0.49(2.51%) 0.000014751 - 3.951514853
245 RY*(14)N11 s(43.40%)p0.93(40.19%)d0.38(16.41%) 0.000011614 - 1.239089558
246 RY*(15)N11 s(0.00%)p1.00(99.02%)d0.01(0.98%) 0.000001805 - 0.556682267
247 RY*(16)N11 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000000107 - 4.566794246
248 RY*(17)N11 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000283 - 3.725548017
249 RY*(18)N11 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000009349 - 4.473993635
250 RY*(19)N11 s(0.10%)p99.99(96.46%)d35.12(3.45%) 0.000002270 - 3.902750105
251 RY*(20)N11 s(5.80%)p0.41(2.38%)d15.83(91.82%) 0.000008482 - 4.748257796
252 RY*(21)N11 s(98.25%)p0.00(0.11%)d0.02(1.64%) 0.000000242 - 34.365778211
253 RY*(22)N11 s(6.79%)p0.08(0.51%)d13.65(92.70%) 0.000000491 - 4.672203146
254 RY*(1)O12 s(12.69%)p6.68(84.73%)d0.20(2.59%) 0.003208525 - 0.827056190
255 RY*(2)O12 s(0.00%)p1.00(95.42%)d0.05(4.58%) 0.001602277 - 0.842323918
256 RY*(3)O12 s(34.87%)p1.34(46.84%)d0.52(18.29%) 0.000676117 - 1.011222591
257 RY*(4)O12 s(56.03%)p0.39(21.77%)d0.40(22.20%) 0.000201873 - 2.101392764
258 RY*(5)O12 s(6.43%)p7.96(51.19%)d6.59(42.38%) 0.000152861 - 1.378020873
259 RY*(6)O12 s(7.93%)p8.49(67.31%)d3.12(24.76%) 0.000104913 - 1.396334304
260 RY*(7)O12 s(0.00%)p1.00(4.42%)d21.63(95.58%) 0.000095373 - 1.525460511
261 RY*(8)O12 s(15.51%)p2.13(33.07%)d3.32(51.43%) 0.000051444 - 2.836098165
262 RY*(9)O12 s(0.00%)p1.00(93.16%)d0.07(6.84%) 0.000023490 - 0.883542068
263 RY*(10)O12 s(14.39%)p5.73(82.50%)d0.22(3.11%) 0.000010172 - 0.948284333
264 RY*(11)O12 s(11.88%)p0.86(10.18%)d6.56(77.94%) 0.000014296 - 1.896171424
265 RY*(12)O12 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000016 - 4.944342516
266 RY*(13)O12 s(13.91%)p5.54(77.09%)d0.65(9.01%) 0.000007460 - 4.351780525
267 RY*(14)O12 s(0.01%)p99.99(1.14%)d99.99(98.85%) 0.000001994 - 6.858414416
268 RY*(15)O12 s(3.10%)p29.46(91.36%)d1.79(5.54%) 0.000001205 - 5.027174318
269 RY*(16)O12 s(0.00%)p1.00(1.86%)d52.67(98.14%) 0.000000022 - 6.603200340
270 RY*(17)O12 s(0.00%)p1.00(2.68%)d36.27(97.32%) 0.000000001 - 1.864139467
271 RY*(18)O12 s(0.00%)p1.00(2.76%)d35.21(97.24%) 0.000000003 - 6.611529136
272 RY*(19)O12 s(18.71%)p1.62(30.30%)d2.72(50.99%) 0.000008443 - 1.870416906
273 RY*(20)O12 s(4.62%)p0.50(2.32%)d20.14(93.06%) 0.000000694 - 6.523058932
274 RY*(21)O12 s(99.91%)p0.00(0.06%)d0.00(0.03%) 0.000000028 - 49.456090741
275 RY*(22)O12 s(0.01%)p75.50(0.80%)d99.99(99.19%) 0.000000122 - 6.746573674
276 RY*(1)O13 s(13.95%)p5.98(83.41%)d0.19(2.64%) 0.003209396 - 0.828143061
277 RY*(2)O13 s(0.00%)p1.00(95.50%)d0.05(4.50%) 0.001950033 - 0.831074275
278 RY*(3)O13 s(37.31%)p1.18(43.87%)d0.50(18.82%) 0.000670046 - 1.052220132
279 RY*(4)O13 s(56.95%)p0.41(23.62%)d0.34(19.43%) 0.000231169 - 1.996458611
280 RY*(5)O13 s(4.85%)p9.25(44.88%)d10.37(50.27%) 0.000150702 - 1.458769514
281 RY*(6)O13 s(3.69%)p20.58(75.87%)d5.55(20.44%) 0.000115203 - 1.330975194
282 RY*(7)O13 s(0.00%)p1.00(6.87%)d13.55(93.13%) 0.000096478 - 1.507245059
283 RY*(8)O13 s(13.81%)p2.04(28.22%)d4.20(57.97%) 0.000057937 - 2.742309393
284 RY*(9)O13 s(0.00%)p1.00(89.95%)d0.11(10.05%) 0.000031375 - 0.923968637
285 RY*(10)O13 s(8.73%)p1.77(15.42%)d8.69(75.85%) 0.000015534 - 1.981370225
286 RY*(11)O13 s(18.74%)p4.10(76.90%)d0.23(4.36%) 0.000011036 - 4.772238237
287 RY*(12)O13 s(18.08%)p4.41(79.70%)d0.12(2.22%) 0.000010102 - 1.043428719
288 RY*(13)O13 s(99.79%)p0.00(0.18%)d0.00(0.03%) 0.000000018 - 49.411365022
289 RY*(14)O13 s(1.05%)p1.84(1.93%)d92.53(97.02%) 0.000002827 - 6.671048882
290 RY*(15)O13 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000008 - 4.935155420
291 RY*(16)O13 s(0.00%)p1.00(0.62%)d99.99(99.38%) 0.000000005 - 6.633338488
292 RY*(17)O13 s(0.00%)p1.00(3.32%)d29.16(96.68%) 0.000000062 - 1.887418261
293 RY*(18)O13 s(0.00%)p1.00(4.07%)d23.59(95.93%) 0.000000003 - 6.556238553
294 RY*(19)O13 s(20.80%)p1.56(32.52%)d2.24(46.68%) 0.000007133 - 1.611034199
295 RY*(20)O13 s(1.57%)p0.87(1.37%)d61.79(97.06%) 0.000000402 - 6.732028355
296 RY*(21)O13 s(0.64%)p99.99(91.92%)d11.66(7.44%) 0.000002103 - 4.877639928
297 RY*(22)O13 s(0.02%)p51.95(0.86%)d99.99(99.13%) 0.000000194 - 6.728611420
298 RY*(1)H14 s(99.27%)p0.01(0.73%) 0.000967704 - 1.283380274
299 RY*(2)H14 s(86.93%)p0.15(13.07%) 0.000180881 - 1.984810016
300 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000172300 - 1.931992661
301 RY*(4)H14 s(11.19%)p7.93(88.81%) 0.000037308 - 2.535118937
302 RY*(5)H14 s(2.65%)p36.71(97.35%) 0.000032839 - 2.623882800

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 354, 355 1.974994628 - -0.753796116
2 BD(1)C1-C6 356, 357 1.974855613 - -0.740404155
3 BD(2)C1-C6 358, 359 1.638990497 - -0.290490852
4 BD(1)C1-H14 360, 361 1.975034285 - -0.553119315
5 BD(1)C2-C3 362, 363 1.967994523 - -0.753672252
6 BD(2)C2-C3 364, 365 1.650406096 - -0.303452884
7 BD(1)C2-N11 366, 367 1.987460674 - -0.825974375
8 BD(1)C3-C4 368, 369 1.975467290 - -0.764638803
9 BD(1)C3-H10 370, 371 1.973167914 - -0.556423422
10 BD(1)C4-C5 372, 373 1.979650203 - -0.761898927
11 BD(2)C4-C5 374, 375 1.650352375 - -0.304956782
12 BD(1)C4-Cl9 376, 377 1.987733232 - -0.741722934
13 BD(1)C5-C6 378, 379 1.972240231 - -0.740139850
14 BD(1)C5-H8 380, 381 1.977903506 - -0.556786247
15 BD(1)C6-H7 382, 383 1.978193464 - -0.552836511
16 BD(1)N11-O12 384, 385 1.995575929 - -1.112331764
17 BD(1)N11-O13 386, 387 1.995687352 - -1.112672736
18 BD(2)N11-O13 388, 389 1.986334524 - -0.475393348
19 CR(1)C1 390 1.999032421 - -10.070354040
20 CR(1)C2 391 1.998756526 - -10.124436134
21 CR(1)C3 392 1.998836661 - -10.070233307
22 CR(1)C4 393 1.998570520 - -10.141260483
23 CR(1)C5 394 1.998959634 - -10.071750420
24 CR(1)C6 395 1.999160460 - -10.073740076
25 CR(1)Cl9 396 1.999999908 - -100.275955161
26 CR(2)Cl9 397 1.999692730 - -10.470476270
27 CR(3)Cl9 398 1.999958657 - -7.244333536
28 CR(4)Cl9 399 1.999945307 - -7.245701133
29 CR(5)Cl9 400 1.999992854 - -7.241362599
30 CR(1)N11 401 1.999447040 - -14.423050490
31 CR(1)O12 402 1.999792260 - -18.961979341
32 CR(1)O13 403 1.999792187 - -18.961914728
33 LP(1)Cl9 404 1.991786527 - -0.954432223
34 LP(2)Cl9 405 1.970080161 - -0.342225962
35 LP(3)Cl9 406 1.922688088 - -0.341061252
36 LP(1)O12 407 1.981360159 - -0.823657173
37 LP(2)O12 408 1.898898164 - -0.315979857
38 LP(3)O12 409 1.446712758 - -0.300924940
39 LP(1)O13 410 1.981441171 - -0.823519190
40 LP(2)O13 411 1.899002066 - -0.316115778
41 RY*(1)C1 412 0.006447870 - 1.262763755
42 RY*(2)C1 413 0.003218094 - 1.027916475
43 RY*(3)C1 414 0.001479759 - 0.420718317
44 RY*(4)C1 415 0.000699487 - 1.712337713
45 RY*(5)C1 416 0.000562360 - 1.833050872
46 RY*(6)C1 417 0.000383946 - 2.694086788
47 RY*(7)C1 418 0.000346526 - 2.145753360
48 RY*(8)C1 419 0.000220975 - 1.498795350
49 RY*(9)C1 420 0.000153318 - 1.790429408
50 RY*(10)C1 421 0.000105482 - 2.518696011
51 RY*(11)C1 422 0.000085675 - 0.863355444
52 RY*(12)C1 423 0.000063373 - 2.623617618
53 RY*(13)C1 424 0.000054672 - 1.007022681
54 RY*(14)C1 425 0.000036605 - 1.759748530
55 RY*(15)C1 426 0.000002670 - 19.294424604
56 RY*(16)C1 427 0.000012082 - 2.607545554
57 RY*(17)C1 428 0.000000505 - 2.637375543
58 RY*(18)C1 429 0.000000100 - 3.005086469
59 RY*(19)C1 430 0.000006264 - 3.123332966
60 RY*(20)C1 431 0.000000052 - 1.590656193
61 RY*(21)C1 432 0.000006646 - 3.228726195
62 RY*(22)C1 433 0.000002380 - 3.475218024
63 RY*(1)C2 434 0.007254334 - 1.421934065
64 RY*(2)C2 435 0.006766419 - 1.042415864
65 RY*(3)C2 436 0.000831009 - 1.654728632
66 RY*(4)C2 437 0.000763570 - 2.512716059
67 RY*(5)C2 438 0.000664325 - 1.167701715
68 RY*(6)C2 439 0.000635590 - 2.219263061
69 RY*(7)C2 440 0.000539573 - 2.188765112
70 RY*(8)C2 441 0.000437734 - 0.878739532
71 RY*(9)C2 442 0.000416239 - 1.529921430
72 RY*(10)C2 443 0.000203032 - 1.525520516
73 RY*(11)C2 444 0.000150212 - 3.119264619
74 RY*(12)C2 445 0.000128247 - 2.436503902
75 RY*(13)C2 446 0.000104460 - 1.977254713
76 RY*(14)C2 447 0.000082595 - 1.939184890
77 RY*(15)C2 448 0.000075433 - 2.837477915
78 RY*(16)C2 449 0.000025653 - 3.589912838
79 RY*(17)C2 450 0.000011077 - 2.252992796
80 RY*(18)C2 451 0.000010090 - 18.554143040
81 RY*(19)C2 452 0.000000039 - 2.660328170
82 RY*(20)C2 453 0.000004591 - 0.718753744
83 RY*(21)C2 454 0.000006974 - 2.854056526
84 RY*(22)C2 455 0.000007939 - 3.150762934
85 RY*(1)C3 456 0.005747625 - 1.097872617
86 RY*(2)C3 457 0.004804889 - 0.947030185
87 RY*(3)C3 458 0.001505496 - 0.397701901
88 RY*(4)C3 459 0.001079407 - 1.416308462
89 RY*(5)C3 460 0.000881539 - 1.434217402
90 RY*(6)C3 461 0.000436245 - 2.428131656
91 RY*(7)C3 462 0.000351026 - 1.502002221
92 RY*(8)C3 463 0.000324221 - 1.050790165
93 RY*(9)C3 464 0.000261915 - 2.687890712
94 RY*(10)C3 465 0.000134399 - 1.965209215
95 RY*(11)C3 466 0.000113507 - 0.862708432
96 RY*(12)C3 467 0.000104552 - 1.955360945
97 RY*(13)C3 468 0.000091787 - 0.963413298
98 RY*(14)C3 469 0.000026077 - 7.434542823
99 RY*(15)C3 470 0.000030859 - 1.554740863
100 RY*(16)C3 471 0.000003882 - 1.282350069
101 RY*(17)C3 472 0.000001656 - 16.812608320
102 RY*(18)C3 473 0.000001172 - 3.286564080
103 RY*(19)C3 474 0.000004821 - 3.530933409
104 RY*(20)C3 475 0.000007817 - 3.228437626
105 RY*(21)C3 476 0.000001299 - 2.791168949
106 RY*(22)C3 477 0.000002617 - 3.637005965
107 RY*(1)C4 478 0.006902755 - 0.979959927
108 RY*(2)C4 479 0.006578947 - 0.772588786
109 RY*(3)C4 480 0.003252432 - 0.828181519
110 RY*(4)C4 481 0.000792125 - 1.514245171
111 RY*(5)C4 482 0.000755319 - 1.557995961
112 RY*(6)C4 483 0.000554796 - 1.989555170
113 RY*(7)C4 484 0.000484719 - 2.294432880
114 RY*(8)C4 485 0.000404104 - 2.036248303
115 RY*(9)C4 486 0.000182379 - 1.381160502
116 RY*(10)C4 487 0.000122538 - 3.704036742
117 RY*(11)C4 488 0.000094139 - 1.067226349
118 RY*(12)C4 489 0.000049581 - 4.287904271
119 RY*(13)C4 490 0.000053707 - 1.251880138
120 RY*(14)C4 491 0.000031201 - 1.763696634
121 RY*(15)C4 492 0.000024456 - 3.699188474
122 RY*(16)C4 493 0.000001865 - 1.362442880
123 RY*(17)C4 494 0.000000479 - 2.558421334
124 RY*(18)C4 495 0.000000292 - 2.313045021
125 RY*(19)C4 496 0.000005920 - 3.148893986
126 RY*(20)C4 497 0.000003734 - 17.058983930
127 RY*(21)C4 498 0.000010153 - 2.636108406
128 RY*(22)C4 499 0.000004020 - 3.474989134
129 RY*(1)C5 500 0.006112031 - 1.129722713
130 RY*(2)C5 501 0.002927556 - 0.968139589
131 RY*(3)C5 502 0.001250923 - 1.286948749
132 RY*(4)C5 503 0.000883648 - 1.376112183
133 RY*(5)C5 504 0.000859732 - 0.891628393
134 RY*(6)C5 505 0.000337146 - 1.880750820
135 RY*(7)C5 506 0.000330058 - 1.894786163
136 RY*(8)C5 507 0.000233031 - 1.344120628
137 RY*(9)C5 508 0.000146015 - 1.150641014
138 RY*(10)C5 509 0.000066975 - 2.394871212
139 RY*(11)C5 510 0.000044213 - 2.517796703
140 RY*(12)C5 511 0.000040270 - 2.578190372
141 RY*(13)C5 512 0.000004060 - 1.535772641
142 RY*(14)C5 513 0.000003469 - 2.707999519
143 RY*(15)C5 514 0.000004318 - 2.756758333
144 RY*(16)C5 515 0.000000045 - 3.076168456
145 RY*(17)C5 516 0.000001305 - 20.317254661
146 RY*(18)C5 517 0.000007042 - 1.445309561
147 RY*(19)C5 518 0.000004638 - 3.066135579
148 RY*(20)C5 519 0.000000261 - 0.683992617
149 RY*(21)C5 520 0.000000138 - 2.765815949
150 RY*(22)C5 521 0.000001778 - 3.534459580
151 RY*(1)C6 522 0.006163584 - 1.242527964
152 RY*(2)C6 523 0.002187255 - 1.335211333
153 RY*(3)C6 524 0.000676238 - 1.448203301
154 RY*(4)C6 525 0.000598552 - 0.557105991
155 RY*(5)C6 526 0.000518826 - 2.119606973
156 RY*(6)C6 527 0.000374018 - 2.617601740
157 RY*(7)C6 528 0.000215731 - 2.067778383
158 RY*(8)C6 529 0.000142557 - 1.640599588
159 RY*(9)C6 530 0.000108775 - 2.422897348
160 RY*(10)C6 531 0.000082023 - 1.000451606
161 RY*(11)C6 532 0.000050023 - 2.951164970
162 RY*(12)C6 533 0.000048721 - 3.606268953
163 RY*(13)C6 534 0.000013020 - 2.700069814
164 RY*(14)C6 535 0.000015911 - 2.761087562
165 RY*(15)C6 536 0.000000129 - 2.736829534
166 RY*(16)C6 537 0.000009717 - 1.848108844
167 RY*(17)C6 538 0.000008258 - 2.394328950
168 RY*(18)C6 539 0.000001728 - 3.050655986
169 RY*(19)C6 540 0.000000975 - 17.228880289
170 RY*(20)C6 541 0.000007187 - 1.870349818
171 RY*(21)C6 542 0.000001576 - 0.337772626
172 RY*(22)C6 543 0.000000581 - 3.396529323
173 RY*(1)H7 544 0.000471259 - 1.088316759
174 RY*(2)H7 545 0.000198313 - 1.882049641
175 RY*(3)H7 546 0.000174451 - 2.136433070
176 RY*(4)H7 547 0.000051662 - 2.539394071
177 RY*(5)H7 548 0.000036257 - 2.622820045
178 RY*(1)H8 549 0.000802538 - 1.124504307
179 RY*(2)H8 550 0.000214424 - 2.136887785
180 RY*(3)H8 551 0.000218738 - 1.886192625
181 RY*(4)H8 552 0.000059449 - 2.553042508
182 RY*(5)H8 553 0.000035619 - 2.539895640
183 RY*(1)Cl9 554 0.004308807 - 0.650134628
184 RY*(2)Cl9 555 0.002333895 - 0.659419032
185 RY*(3)Cl9 556 0.000743757 - 0.711067280
186 RY*(4)Cl9 557 0.000187742 - 0.838436133
187 RY*(5)Cl9 558 0.000135039 - 0.941144965
188 RY*(6)Cl9 559 0.000069485 - 0.527025267
189 RY*(7)Cl9 560 0.000019350 - 1.372588930
190 RY*(8)Cl9 561 0.000029330 - 1.430350348
191 RY*(9)Cl9 562 0.000014731 - 1.406462804
192 RY*(10)Cl9 563 0.000000001 - 207.753044492
193 RY*(11)Cl9 564 0.000003740 - 4.484536627
194 RY*(12)Cl9 565 0.000000185 - 23.461288990
195 RY*(13)Cl9 566 0.000006779 - 0.991532627
196 RY*(14)Cl9 567 0.000001557 - 0.851762367
197 RY*(15)Cl9 568 0.000000201 - 3.823538606
198 RY*(16)Cl9 569 0.000000007 - 23.543148071
199 RY*(17)Cl9 570 0.000001454 - 1.288678160
200 RY*(18)Cl9 571 0.000001089 - 2.591224240
201 RY*(19)Cl9 572 0.000003268 - 0.707464430
202 RY*(20)Cl9 573 0.000000404 - 2.314136514
203 RY*(21)Cl9 574 0.000001730 - 4.617034400
204 RY*(22)Cl9 575 0.000000476 - 2.383091848
205 RY*(23)Cl9 576 0.000000108 - 23.294939681
206 RY*(24)Cl9 577 0.000002601 - 2.509957669
207 RY*(25)Cl9 578 0.000000178 - 16.739328846
208 RY*(26)Cl9 579 0.000001077 - 2.427791797
209 RY*(1)H10 580 0.001430848 - 1.198164810
210 RY*(2)H10 581 0.000212095 - 1.980875583
211 RY*(3)H10 582 0.000194279 - 1.930017407
212 RY*(4)H10 583 0.000052214 - 2.660029260
213 RY*(5)H10 584 0.000034228 - 2.582281024
214 RY*(1)N11 585 0.017097826 - 1.130578603
215 RY*(2)N11 586 0.009532069 - 1.251551439
216 RY*(3)N11 587 0.006785766 - 1.811566392
217 RY*(4)N11 588 0.003521885 - 1.763368963
218 RY*(5)N11 589 0.003179229 - 2.390209320
219 RY*(6)N11 590 0.001319410 - 1.245378638
220 RY*(7)N11 591 0.000517753 - 1.744144463
221 RY*(8)N11 592 0.000184219 - 1.587132443
222 RY*(9)N11 593 0.000140035 - 4.629844371
223 RY*(10)N11 594 0.000095113 - 1.693264671
224 RY*(11)N11 595 0.000041840 - 1.925798718
225 RY*(12)N11 596 0.000040331 - 0.932137848
226 RY*(13)N11 597 0.000014751 - 3.951514853
227 RY*(14)N11 598 0.000011614 - 1.239089558
228 RY*(15)N11 599 0.000001805 - 0.556682267
229 RY*(16)N11 600 0.000000107 - 4.566794246
230 RY*(17)N11 601 0.000000283 - 3.725548017
231 RY*(18)N11 602 0.000009349 - 4.473993635
232 RY*(19)N11 603 0.000002270 - 3.902750105
233 RY*(20)N11 604 0.000008482 - 4.748257796
234 RY*(21)N11 605 0.000000242 - 34.365778211
235 RY*(22)N11 606 0.000000491 - 4.672203146
236 RY*(1)O12 607 0.003208525 - 0.827056190
237 RY*(2)O12 608 0.001602277 - 0.842323918
238 RY*(3)O12 609 0.000676117 - 1.011222591
239 RY*(4)O12 610 0.000201873 - 2.101392764
240 RY*(5)O12 611 0.000152861 - 1.378020873
241 RY*(6)O12 612 0.000104913 - 1.396334304
242 RY*(7)O12 613 0.000095373 - 1.525460511
243 RY*(8)O12 614 0.000051444 - 2.836098165
244 RY*(9)O12 615 0.000023490 - 0.883542068
245 RY*(10)O12 616 0.000010172 - 0.948284333
246 RY*(11)O12 617 0.000014296 - 1.896171424
247 RY*(12)O12 618 0.000000016 - 4.944342516
248 RY*(13)O12 619 0.000007460 - 4.351780525
249 RY*(14)O12 620 0.000001994 - 6.858414416
250 RY*(15)O12 621 0.000001205 - 5.027174318
251 RY*(16)O12 622 0.000000022 - 6.603200340
252 RY*(17)O12 623 0.000000001 - 1.864139467
253 RY*(18)O12 624 0.000000003 - 6.611529136
254 RY*(19)O12 625 0.000008443 - 1.870416906
255 RY*(20)O12 626 0.000000694 - 6.523058932
256 RY*(21)O12 627 0.000000028 - 49.456090741
257 RY*(22)O12 628 0.000000122 - 6.746573674
258 RY*(1)O13 629 0.003209396 - 0.828143061
259 RY*(2)O13 630 0.001950033 - 0.831074275
260 RY*(3)O13 631 0.000670046 - 1.052220132
261 RY*(4)O13 632 0.000231169 - 1.996458611
262 RY*(5)O13 633 0.000150702 - 1.458769514
263 RY*(6)O13 634 0.000115203 - 1.330975194
264 RY*(7)O13 635 0.000096478 - 1.507245059
265 RY*(8)O13 636 0.000057937 - 2.742309393
266 RY*(9)O13 637 0.000031375 - 0.923968637
267 RY*(10)O13 638 0.000015534 - 1.981370225
268 RY*(11)O13 639 0.000011036 - 4.772238237
269 RY*(12)O13 640 0.000010102 - 1.043428719
270 RY*(13)O13 641 0.000000018 - 49.411365022
271 RY*(14)O13 642 0.000002827 - 6.671048882
272 RY*(15)O13 643 0.000000008 - 4.935155420
273 RY*(16)O13 644 0.000000005 - 6.633338488
274 RY*(17)O13 645 0.000000062 - 1.887418261
275 RY*(18)O13 646 0.000000003 - 6.556238553
276 RY*(19)O13 647 0.000007133 - 1.611034199
277 RY*(20)O13 648 0.000000402 - 6.732028355
278 RY*(21)O13 649 0.000002103 - 4.877639928
279 RY*(22)O13 650 0.000000194 - 6.728611420
280 RY*(1)H14 651 0.000967704 - 1.283380274
281 RY*(2)H14 652 0.000180881 - 1.984810016
282 RY*(3)H14 653 0.000172300 - 1.931992661
283 RY*(4)H14 654 0.000037308 - 2.535118937
284 RY*(5)H14 655 0.000032839 - 2.623882800
285 BD*(1)C1-C2 0.021995569 - 0.526184205
286 BD*(1)C1-C6 0.015148894 - 0.534853907
287 BD*(2)C1-C6 0.304968893 - -0.007190017
288 BD*(1)C1-H14 0.013576449 - 0.407173318
289 BD*(1)C2-C3 0.023255279 - 0.523986237
290 BD*(2)C2-C3 0.374615454 - -0.015929279
291 BD*(1)C2-N11 0.106318975 - 0.242244528
292 BD*(1)C3-C4 0.027814958 - 0.524368908
293 BD*(1)C3-H10 0.013880602 - 0.398905990
294 BD*(1)C4-C5 0.028428876 - 0.518303776
295 BD*(2)C4-C5 0.377697146 - -0.022238129
296 BD*(1)C4-Cl9 0.031244620 - 0.118579184
297 BD*(1)C5-C6 0.016593109 - 0.530033783
298 BD*(1)C5-H8 0.013310832 - 0.396757615
299 BD*(1)C6-H7 0.013138182 - 0.400436266
300 BD*(1)N11-O12 0.056015048 - 0.400934758
301 BD*(1)N11-O13 0.056133178 - 0.400793485
302 BD*(2)N11-O13 0.617524494 - -0.158715808

Quote

THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS.