WebMO Job Summary

198793: C6H4O2NCl para-chloronitrobenzene C2v, 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 C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -896.510882206 Hartree
Dipole Moment 3.2980 Debye
Server class (199799)
CPU time 124.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.9839829 0.13289136513
b 0.5678823 0.01894251456
c 0.4970344 0.01657928299

Partial Charges

Atom Symbol Charge
1 C -0.339186  
2 C 0.757386  
3 C -0.339186  
4 C -0.791358  
5 C 1.309925  
6 C -0.791358  
7 H 0.127694  
8 Cl -0.007032  
9 H 0.127694  
10 H 0.146063  
11 N -0.040261  
12 O -0.153222  
13 O -0.153222  
14 H 0.146063  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -101.5809
2 B2 2 - -19.17218
3 A1 2 - -19.17215
4 A1 2 - -14.56748
5 A1 2 - -10.27481
6 A1 2 - -10.25634
7 B2 2 - -10.22393
8 A1 2 - -10.2239
9 B2 2 - -10.22078
10 A1 2 - -10.22077
11 A1 2 - -9.4952
12 A1 2 - -7.25975
13 B1 2 - -7.25022
14 B2 2 - -7.24964
15 A1 2 - -1.24812
16 B2 2 - -1.07501
17 A1 2 - -0.93308
18 A1 2 - -0.88644
19 A1 2 - -0.81121
20 B2 2 - -0.80159
21 A1 2 - -0.70965
22 B2 2 - -0.66392
23 A1 2 - -0.61831
24 A1 2 - -0.58354
25 B1 2 - -0.55365
26 B2 2 - -0.53872
27 A1 2 - -0.52029
28 B2 2 - -0.50701
29 A1 2 - -0.4907
30 B2 2 - -0.47426
31 B1 2 - -0.43366
32 A1 2 - -0.42453
33 B2 2 - -0.40226
34 B1 2 - -0.36984
35 B2 2 - -0.3431
36 A2 2 - -0.33352
37 A1 2 - -0.33093
38 B2 2 - -0.31352
39 A2 2 - -0.30404
40 B1 2 - -0.28775
41 B1 0 - -0.11289
42 A2 0 - -0.0576
43 B1 0 - -0.02989
44 A1 0 - -0.01513
45 A1 0 - -0.00297
46 B2 0 - 0.01224
47 A1 0 - 0.02103
48 A1 0 - 0.03141
49 B1 0 - 0.0431
50 B2 0 - 0.04845
51 A1 0 - 0.05763
52 B1 0 - 0.06894
53 A2 0 - 0.07264
54 A1 0 - 0.07357
55 B2 0 - 0.0853
56 A1 0 - 0.10062
57 B1 0 - 0.1128
58 B1 0 - 0.11349
59 B2 0 - 0.11771
60 A1 0 - 0.12245
61 A2 0 - 0.12416
62 A1 0 - 0.13127
63 B2 0 - 0.13134
64 B1 0 - 0.13503
65 B2 0 - 0.15316
66 A1 0 - 0.15943
67 B1 0 - 0.17463
68 A1 0 - 0.17563
69 B2 0 - 0.17809
70 A1 0 - 0.18334
71 B2 0 - 0.19095
72 A1 0 - 0.19152
73 A1 0 - 0.19473
74 B1 0 - 0.20003
75 B2 0 - 0.20271
76 A1 0 - 0.21472
77 A1 0 - 0.22066
78 B2 0 - 0.23349
79 B2 0 - 0.23727
80 A1 0 - 0.24054
81 A2 0 - 0.24315
82 A1 0 - 0.2555
83 B2 0 - 0.26913
84 A1 0 - 0.27142
85 B2 0 - 0.27691
86 B2 0 - 0.28221
87 A1 0 - 0.29646
88 A1 0 - 0.30528
89 B1 0 - 0.30553
90 B2 0 - 0.32378
91 A1 0 - 0.347
92 B2 0 - 0.3795
93 A1 0 - 0.39683
94 B1 0 - 0.40004
95 B2 0 - 0.40114
96 A1 0 - 0.40637
97 B2 0 - 0.41814
98 A1 0 - 0.4191
99 A2 0 - 0.42928
100 B1 0 - 0.43688
101 A1 0 - 0.457
102 B2 0 - 0.4601
103 A1 0 - 0.47966
104 A1 0 - 0.48845
105 B2 0 - 0.48955
106 B1 0 - 0.49832
107 B1 0 - 0.50141
108 A2 0 - 0.50174
109 B2 0 - 0.5392
110 A1 0 - 0.54318
111 B2 0 - 0.56068
112 B1 0 - 0.5697
113 A2 0 - 0.571
114 A1 0 - 0.58683
115 B2 0 - 0.60887
116 A2 0 - 0.61019
117 B2 0 - 0.63223
118 A1 0 - 0.63284
119 B1 0 - 0.63805
120 A1 0 - 0.65563
121 B2 0 - 0.66995
122 B1 0 - 0.67005
123 A1 0 - 0.69235
124 A2 0 - 0.7212
125 A1 0 - 0.74362
126 B2 0 - 0.74973
127 A1 0 - 0.76147
128 B2 0 - 0.77451
129 B1 0 - 0.77725
130 A2 0 - 0.78568
131 B2 0 - 0.78859
132 A1 0 - 0.79244
133 A1 0 - 0.80324
134 A1 0 - 0.82367
135 B1 0 - 0.83274
136 B2 0 - 0.85648
137 A1 0 - 0.85806
138 A1 0 - 0.89999
139 B1 0 - 0.91254
140 B2 0 - 0.91956
141 A1 0 - 0.97297
142 B2 0 - 0.99043
143 A2 0 - 1.00466
144 A1 0 - 1.02516
145 A2 0 - 1.06075
146 B2 0 - 1.06261
147 B1 0 - 1.08002
148 A1 0 - 1.11182
149 A2 0 - 1.11485
150 B1 0 - 1.12058
151 A1 0 - 1.14436
152 B2 0 - 1.14642
153 B2 0 - 1.16307
154 A1 0 - 1.17281
155 A1 0 - 1.18927
156 B1 0 - 1.20446
157 B2 0 - 1.22166
158 B1 0 - 1.24044
159 A1 0 - 1.24122
160 A1 0 - 1.26741
161 A2 0 - 1.27029
162 A1 0 - 1.28226
163 B2 0 - 1.29256
164 B2 0 - 1.31319
165 B1 0 - 1.33494
166 B2 0 - 1.34211
167 A1 0 - 1.3601
168 B2 0 - 1.47476
169 A1 0 - 1.48317
170 A2 0 - 1.50569
171 B2 0 - 1.50751
172 A1 0 - 1.54588
173 A2 0 - 1.59056
174 B2 0 - 1.60611
175 A1 0 - 1.61076
176 B1 0 - 1.61858
177 A1 0 - 1.63596
178 A1 0 - 1.69972
179 B2 0 - 1.71112
180 A1 0 - 1.73608
181 A2 0 - 1.7452
182 B2 0 - 1.74749
183 B1 0 - 1.78555
184 A1 0 - 1.83261
185 B2 0 - 1.84098
186 A1 0 - 1.86418
187 B2 0 - 1.88003
188 A2 0 - 1.96099
189 B1 0 - 2.01566
190 A1 0 - 2.02461
191 B1 0 - 2.14576
192 B2 0 - 2.17264
193 A2 0 - 2.25769
194 B1 0 - 2.26683
195 A1 0 - 2.28995
196 B2 0 - 2.32597
197 A2 0 - 2.33931
198 A1 0 - 2.36194
199 B2 0 - 2.38029
200 A1 0 - 2.45861
201 B1 0 - 2.46566
202 B2 0 - 2.48848
203 A1 0 - 2.5203
204 A1 0 - 2.53552
205 B2 0 - 2.56708
206 B1 0 - 2.58621
207 A1 0 - 2.59652
208 B2 0 - 2.62914
209 A1 0 - 2.68496
210 B2 0 - 2.6973
211 A1 0 - 2.72192
212 B2 0 - 2.74901
213 A1 0 - 2.76846
214 B1 0 - 2.77294
215 B1 0 - 2.79957
216 A1 0 - 2.81226
217 A2 0 - 2.81748
218 B2 0 - 2.82484
219 A2 0 - 2.8417
220 B2 0 - 2.95081
221 A1 0 - 2.9929
222 A2 0 - 3.02373
223 B2 0 - 3.04138
224 B1 0 - 3.07314
225 B1 0 - 3.08541
226 A1 0 - 3.08714
227 B2 0 - 3.17765
228 A2 0 - 3.24617
229 A1 0 - 3.24811
230 A2 0 - 3.25221
231 A1 0 - 3.28982
232 B1 0 - 3.32836
233 B2 0 - 3.33333
234 B1 0 - 3.36556
235 B2 0 - 3.38708
236 A1 0 - 3.39351
237 A1 0 - 3.42386
238 A1 0 - 3.46925
239 B2 0 - 3.50305
240 A1 0 - 3.52186
241 A2 0 - 3.53021
242 B1 0 - 3.55396
243 B2 0 - 3.55424
244 B1 0 - 3.55793
245 A2 0 - 3.56136
246 A1 0 - 3.61292
247 B1 0 - 3.61729
248 B2 0 - 3.71932
249 A2 0 - 3.72101
250 B1 0 - 3.78114
251 B2 0 - 3.79608
252 A1 0 - 3.79817
253 A1 0 - 3.83637
254 B2 0 - 3.86287
255 A1 0 - 3.90856
256 B2 0 - 3.92346
257 A1 0 - 3.9951
258 B2 0 - 4.00185
259 A1 0 - 4.06123
260 A1 0 - 4.26485
261 B2 0 - 4.40953
262 A1 0 - 4.46161
263 B2 0 - 4.50451
264 A1 0 - 4.6275
265 A1 0 - 4.74655
266 B2 0 - 4.78238
267 A2 0 - 4.80511
268 B1 0 - 4.81934
269 A2 0 - 4.99882
270 B1 0 - 5.01398
271 B2 0 - 5.02904
272 A1 0 - 5.04087
273 A1 0 - 5.09582
274 B2 0 - 5.26147
275 A1 0 - 5.47169
276 B2 0 - 5.50697
277 A1 0 - 5.98465
278 B2 0 - 6.32804
279 A2 0 - 6.71172
280 B1 0 - 6.7306
281 A1 0 - 6.8038
282 B2 0 - 6.82929
283 A2 0 - 6.91206
284 B1 0 - 6.94894
285 B2 0 - 7.03433
286 A1 0 - 7.1612
287 A1 0 - 7.25033
288 B2 0 - 7.28328
289 A1 0 - 9.86585
290 A1 0 - 23.57366
291 A1 0 - 23.9639
292 B2 0 - 23.97728
293 A1 0 - 24.02653
294 B2 0 - 24.09175
295 A1 0 - 24.10878
296 B1 0 - 25.85255
297 B2 0 - 26.25652
298 A1 0 - 27.33458
299 A1 0 - 35.54834
300 A1 0 - 49.93618
301 B2 0 - 50.04896
302 A1 0 - 215.86518
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.16642  
2 C 0.06581  
3 C -0.16642  
4 C -0.21851  
5 C -0.01856  
6 C -0.21851  
7 H 0.23098  
8 Cl 0.03409  
9 H 0.23098  
10 H 0.24818  
11 N 0.49555  
12 O -0.38267  
13 O -0.38267  
14 H 0.24818  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999033444 - -10.074132765
2 C1 Val(2S) 0.949701055 - -0.207506438
3 C1 Ryd(3S) 0.001556061 - 0.977752922
4 C1 Ryd(4S) 0.000105712 - 1.323685174
5 C1 Ryd(5S) 0.000011407 - 21.194467576
6 C1 Val(2p) 0.943801367 - -0.149420373
7 C1 Ryd(4p) 0.001179562 - 0.500265266
8 C1 Ryd(3p) 0.000446864 - 0.306727255
9 C1 Ryd(5p) 0.000020873 - 2.741812275
10 C1 Val(2p) 1.158038016 - -0.104336920
11 C1 Ryd(4p) 0.005681878 - 0.998586514
12 C1 Ryd(3p) 0.000348261 - 0.433779881
13 C1 Ryd(5p) 0.000138835 - 3.421753464
14 C1 Val(2p) 1.094580385 - -0.095352257
15 C1 Ryd(4p) 0.005345532 - 1.064375832
16 C1 Ryd(3p) 0.000494105 - 0.564948199
17 C1 Ryd(5p) 0.000188781 - 3.405413939
18 C1 Ryd(3d) 0.000472142 - 1.163111426
19 C1 Ryd(4d) 0.000061274 - 3.138921878
20 C1 Ryd(3d) 0.000361797 - 1.208093234
21 C1 Ryd(4d) 0.000153244 - 3.163727034
22 C1 Ryd(3d) 0.000950690 - 2.043351907
23 C1 Ryd(4d) 0.000772708 - 3.693606093
24 C1 Ryd(3d) 0.001593822 - 1.652501951
25 C1 Ryd(4d) 0.000161167 - 3.482755663
26 C1 Ryd(3d) 0.000900108 - 2.096650318
27 C1 Ryd(4d) 0.000322789 - 3.586599150
28 C2 Cor(1S) 1.998754264 - -10.120245308
29 C2 Val(2S) 0.874630493 - -0.197160330
30 C2 Ryd(3S) 0.000678289 - 0.939487359
31 C2 Ryd(4S) 0.000217780 - 1.725662214
32 C2 Ryd(5S) 0.000012736 - 20.357112532
33 C2 Val(2p) 1.077621320 - -0.167432990
34 C2 Ryd(4p) 0.000577128 - 0.565146841
35 C2 Ryd(3p) 0.000358374 - 0.407830359
36 C2 Ryd(5p) 0.000055485 - 2.616018846
37 C2 Val(2p) 1.109906790 - -0.115520115
38 C2 Ryd(4p) 0.007450216 - 1.390013825
39 C2 Ryd(3p) 0.000516750 - 0.422575599
40 C2 Ryd(5p) 0.000148396 - 3.216848054
41 C2 Val(2p) 0.851003335 - -0.098021500
42 C2 Ryd(4p) 0.006412943 - 0.877882209
43 C2 Ryd(3p) 0.000124073 - 0.635317116
44 C2 Ryd(5p) 0.000098177 - 3.325807613
45 C2 Ryd(3d) 0.000344987 - 1.292000917
46 C2 Ryd(4d) 0.000228915 - 3.164343457
47 C2 Ryd(3d) 0.000424131 - 1.286914618
48 C2 Ryd(4d) 0.000079648 - 3.147406948
49 C2 Ryd(3d) 0.000608146 - 2.241530065
50 C2 Ryd(4d) 0.000549650 - 3.832337271
51 C2 Ryd(3d) 0.001471039 - 2.058066419
52 C2 Ryd(4d) 0.000331749 - 3.314581689
53 C2 Ryd(3d) 0.000972428 - 1.720409802
54 C2 Ryd(4d) 0.000610585 - 3.686493587
55 C3 Cor(1S) 1.999033444 - -10.074132765
56 C3 Val(2S) 0.949701055 - -0.207506438
57 C3 Ryd(3S) 0.001556061 - 0.977752900
58 C3 Ryd(4S) 0.000105712 - 1.323683788
59 C3 Ryd(5S) 0.000011407 - 21.194468984
60 C3 Val(2p) 0.943801367 - -0.149420373
61 C3 Ryd(4p) 0.001179562 - 0.500265267
62 C3 Ryd(3p) 0.000446864 - 0.306727255
63 C3 Ryd(5p) 0.000020873 - 2.741812275
64 C3 Val(2p) 1.158038016 - -0.104336920
65 C3 Ryd(4p) 0.005681878 - 0.998586514
66 C3 Ryd(3p) 0.000348261 - 0.433779880
67 C3 Ryd(5p) 0.000138835 - 3.421753465
68 C3 Val(2p) 1.094580385 - -0.095352257
69 C3 Ryd(4p) 0.005345532 - 1.064375833
70 C3 Ryd(3p) 0.000494105 - 0.564948199
71 C3 Ryd(5p) 0.000188781 - 3.405413939
72 C3 Ryd(3d) 0.000472142 - 1.163111426
73 C3 Ryd(4d) 0.000061274 - 3.138921878
74 C3 Ryd(3d) 0.000361797 - 1.208093234
75 C3 Ryd(4d) 0.000153244 - 3.163727034
76 C3 Ryd(3d) 0.000950690 - 2.043351907
77 C3 Ryd(4d) 0.000772708 - 3.693606093
78 C3 Ryd(3d) 0.001593822 - 1.652501951
79 C3 Ryd(4d) 0.000161167 - 3.482755663
80 C3 Ryd(3d) 0.000900108 - 2.096650318
81 C3 Ryd(4d) 0.000322789 - 3.586599150
82 C4 Cor(1S) 1.998958162 - -10.069725737
83 C4 Val(2S) 0.946581741 - -0.203059902
84 C4 Ryd(4S) 0.001657973 - 1.127402612
85 C4 Ryd(3S) 0.000277631 - 1.056039392
86 C4 Ryd(5S) 0.000010413 - 21.342619587
87 C4 Val(2p) 0.997318649 - -0.151302933
88 C4 Ryd(4p) 0.001040252 - 0.470273009
89 C4 Ryd(3p) 0.000408695 - 0.282043018
90 C4 Ryd(5p) 0.000024904 - 2.756953207
91 C4 Val(2p) 1.161027339 - -0.114313884
92 C4 Ryd(4p) 0.005126253 - 0.961515356
93 C4 Ryd(3p) 0.000297719 - 0.399270496
94 C4 Ryd(5p) 0.000064450 - 3.404185917
95 C4 Val(2p) 1.093460090 - -0.100410313
96 C4 Ryd(4p) 0.006081313 - 0.904583640
97 C4 Ryd(3p) 0.000376434 - 0.580197105
98 C4 Ryd(5p) 0.000197392 - 3.430302965
99 C4 Ryd(3d) 0.000480135 - 1.345746098
100 C4 Ryd(4d) 0.000065294 - 2.913120564
101 C4 Ryd(3d) 0.000299935 - 1.400602889
102 C4 Ryd(4d) 0.000120571 - 2.950761087
103 C4 Ryd(3d) 0.000862928 - 2.062832744
104 C4 Ryd(4d) 0.000768058 - 3.508779037
105 C4 Ryd(3d) 0.001379877 - 1.716274283
106 C4 Ryd(4d) 0.000118957 - 3.267561219
107 C4 Ryd(3d) 0.001368208 - 2.137426242
108 C4 Ryd(4d) 0.000133467 - 3.460271138
109 C5 Cor(1S) 1.998568169 - -10.144584266
110 C5 Val(2S) 0.935029777 - -0.255424542
111 C5 Ryd(4S) 0.000915230 - 0.971802841
112 C5 Ryd(3S) 0.000181458 - 0.554054249
113 C5 Ryd(5S) 0.000013900 - 22.465990545
114 C5 Val(2p) 1.033117033 - -0.178562237
115 C5 Ryd(4p) 0.001047451 - 0.524419196
116 C5 Ryd(3p) 0.000327423 - 0.366410562
117 C5 Ryd(5p) 0.000045446 - 2.652408469
118 C5 Val(2p) 1.094250386 - -0.117914888
119 C5 Ryd(4p) 0.006129046 - 0.769981954
120 C5 Ryd(3p) 0.000286365 - 0.442491455
121 C5 Ryd(5p) 0.000132926 - 3.674018252
122 C5 Val(2p) 0.928994564 - -0.190528177
123 C5 Ryd(4p) 0.007412364 - 0.868333834
124 C5 Ryd(3p) 0.000220841 - 0.680376741
125 C5 Ryd(5p) 0.000253850 - 3.298726911
126 C5 Ryd(3d) 0.000238613 - 1.095815754
127 C5 Ryd(4d) 0.000198386 - 3.290559739
128 C5 Ryd(3d) 0.002410245 - 0.938501055
129 C5 Ryd(4d) 0.000183023 - 3.279838058
130 C5 Ryd(3d) 0.001560850 - 1.697615344
131 C5 Ryd(4d) 0.000515784 - 3.685727237
132 C5 Ryd(3d) 0.001269669 - 1.790857330
133 C5 Ryd(4d) 0.000345828 - 3.495283806
134 C5 Ryd(3d) 0.004552021 - 1.376231067
135 C5 Ryd(4d) 0.000355940 - 3.664080566
136 C6 Cor(1S) 1.998958162 - -10.069725737
137 C6 Val(2S) 0.946581741 - -0.203059902
138 C6 Ryd(4S) 0.001657973 - 1.127402603
139 C6 Ryd(3S) 0.000277631 - 1.056038452
140 C6 Ryd(5S) 0.000010413 - 21.342620535
141 C6 Val(2p) 0.997318649 - -0.151302933
142 C6 Ryd(4p) 0.001040252 - 0.470273009
143 C6 Ryd(3p) 0.000408695 - 0.282043019
144 C6 Ryd(5p) 0.000024904 - 2.756953207
145 C6 Val(2p) 1.161027339 - -0.114313884
146 C6 Ryd(4p) 0.005126253 - 0.961515356
147 C6 Ryd(3p) 0.000297719 - 0.399270498
148 C6 Ryd(5p) 0.000064450 - 3.404185915
149 C6 Val(2p) 1.093460090 - -0.100410313
150 C6 Ryd(4p) 0.006081313 - 0.904583640
151 C6 Ryd(3p) 0.000376434 - 0.580197107
152 C6 Ryd(5p) 0.000197392 - 3.430302964
153 C6 Ryd(3d) 0.000480135 - 1.345746098
154 C6 Ryd(4d) 0.000065294 - 2.913120564
155 C6 Ryd(3d) 0.000299935 - 1.400602889
156 C6 Ryd(4d) 0.000120571 - 2.950761087
157 C6 Ryd(3d) 0.000862928 - 2.062832744
158 C6 Ryd(4d) 0.000768058 - 3.508779037
159 C6 Ryd(3d) 0.001379877 - 1.716274283
160 C6 Ryd(4d) 0.000118957 - 3.267561219
161 C6 Ryd(3d) 0.001368208 - 2.137426242
162 C6 Ryd(4d) 0.000133467 - 3.460271138
163 H7 Val(1S) 0.767432169 - 0.018186025
164 H7 Ryd(2S) 0.000738412 - 1.072273379
165 H7 Ryd(3S) 0.000196064 - 1.891042154
166 H7 Ryd(2p) 0.000223292 - 1.887516681
167 H7 Ryd(2p) 0.000306267 - 2.801836775
168 H7 Ryd(2p) 0.000127047 - 2.620100344
169 Cl8 Cor(1S) 1.999999908 - -100.275858780
170 Cl8 Cor(2S) 1.999687931 - -10.475030456
171 Cl8 Val(3S) 1.832815749 - -1.025868877
172 Cl8 Ryd(5S) 0.001971531 - 1.018081475
173 Cl8 Ryd(4S) 0.000087965 - 0.917893572
174 Cl8 Ryd(6S) 0.000001828 - 17.483352695
175 Cl8 Ryd(7S) 0.000000002 - 207.713140471
176 Cl8 Cor(2p) 1.999991195 - -7.245307913
177 Cl8 Val(3p) 1.912011178 - -0.344147445
178 Cl8 Ryd(4p) 0.001781098 - 0.436354476
179 Cl8 Ryd(5p) 0.000108787 - 0.914069763
180 Cl8 Ryd(6p) 0.000001723 - 3.739289351
181 Cl8 Ryd(7p) 0.000000993 - 23.563553380
182 Cl8 Cor(2p) 1.999992072 - -7.244711877
183 Cl8 Val(3p) 1.969595459 - -0.345440388
184 Cl8 Ryd(4p) 0.002287365 - 0.457627434
185 Cl8 Ryd(5p) 0.000107190 - 1.027622159
186 Cl8 Ryd(6p) 0.000011316 - 4.046711072
187 Cl8 Ryd(7p) 0.000002429 - 23.506103613
188 Cl8 Cor(2p) 1.999911002 - -7.252837336
189 Cl8 Val(3p) 1.233319180 - -0.295404944
190 Cl8 Ryd(4p) 0.003450433 - 0.427162960
191 Cl8 Ryd(5p) 0.000136151 - 1.043217583
192 Cl8 Ryd(6p) 0.000009076 - 5.395663450
193 Cl8 Ryd(7p) 0.000002242 - 23.068762671
194 Cl8 Ryd(3d) 0.000068398 - 0.714034126
195 Cl8 Ryd(4d) 0.000014438 - 2.141932809
196 Cl8 Ryd(3d) 0.003209076 - 0.880368927
197 Cl8 Ryd(4d) 0.000060665 - 2.384115653
198 Cl8 Ryd(3d) 0.001020032 - 1.176323120
199 Cl8 Ryd(4d) 0.000018253 - 2.590582287
200 Cl8 Ryd(3d) 0.000090014 - 0.761230930
201 Cl8 Ryd(4d) 0.000021844 - 2.242792529
202 Cl8 Ryd(3d) 0.004058778 - 1.715894331
203 Cl8 Ryd(4d) 0.000063258 - 2.766993561
204 H9 Val(1S) 0.767432169 - 0.018186025
205 H9 Ryd(2S) 0.000738412 - 1.072273380
206 H9 Ryd(3S) 0.000196064 - 1.891042153
207 H9 Ryd(2p) 0.000223292 - 1.887516681
208 H9 Ryd(2p) 0.000306267 - 2.801836775
209 H9 Ryd(2p) 0.000127047 - 2.620100344
210 H10 Val(1S) 0.750000353 - 0.030108786
211 H10 Ryd(2S) 0.001021026 - 1.197802296
212 H10 Ryd(3S) 0.000163196 - 1.721893272
213 H10 Ryd(2p) 0.000167060 - 1.927192540
214 H10 Ryd(2p) 0.000293401 - 2.792373145
215 H10 Ryd(2p) 0.000179736 - 2.699205317
216 N11 Cor(1S) 1.999441934 - -14.420924500
217 N11 Val(2S) 1.089934860 - -0.542455136
218 N11 Ryd(4S) 0.004352805 - 1.250694090
219 N11 Ryd(3S) 0.000470958 - 0.927170801
220 N11 Ryd(5S) 0.000009951 - 35.271368767
221 N11 Val(2p) 1.159954123 - -0.335157057
222 N11 Ryd(4p) 0.001555147 - 0.660540880
223 N11 Ryd(3p) 0.000326109 - 0.557926041
224 N11 Ryd(5p) 0.000038874 - 3.637711652
225 N11 Val(2p) 1.002050927 - -0.283819506
226 N11 Ryd(4p) 0.018224421 - 1.125642384
227 N11 Ryd(3p) 0.000223827 - 0.594807957
228 N11 Ryd(5p) 0.000044539 - 4.498616288
229 N11 Val(2p) 1.200410312 - -0.318140169
230 N11 Ryd(4p) 0.010661909 - 0.940449241
231 N11 Ryd(3p) 0.001217501 - 0.640395183
232 N11 Ryd(5p) 0.000054197 - 4.303356087
233 N11 Ryd(3d) 0.004673509 - 1.865968063
234 N11 Ryd(4d) 0.000011589 - 4.429221185
235 N11 Ryd(3d) 0.001047511 - 1.741676506
236 N11 Ryd(4d) 0.000007380 - 4.440449626
237 N11 Ryd(3d) 0.003856189 - 2.491331780
238 N11 Ryd(4d) 0.000224775 - 5.064587291
239 N11 Ryd(3d) 0.002721944 - 2.251559299
240 N11 Ryd(4d) 0.000113300 - 4.732565772
241 N11 Ryd(3d) 0.002742209 - 2.147045050
242 N11 Ryd(4d) 0.000082659 - 4.831162855
243 O12 Cor(1S) 1.999794146 - -18.958764451
244 O12 Val(2S) 1.748444055 - -0.918403789
245 O12 Ryd(3S) 0.001416678 - 1.424138705
246 O12 Ryd(4S) 0.000166603 - 1.962342061
247 O12 Ryd(5S) 0.000000259 - 49.373278168
248 O12 Val(2p) 1.446429940 - -0.297253463
249 O12 Ryd(3p) 0.001562803 - 0.561336127
250 O12 Ryd(4p) 0.000194591 - 0.832941701
251 O12 Ryd(5p) 0.000003126 - 4.935903787
252 O12 Val(2p) 1.401532256 - -0.284617632
253 O12 Ryd(3p) 0.002255214 - 0.672213516
254 O12 Ryd(4p) 0.000160890 - 0.981436626
255 O12 Ryd(5p) 0.000072844 - 5.342719075
256 O12 Val(2p) 1.764924556 - -0.303691267
257 O12 Ryd(3p) 0.002338608 - 0.735282782
258 O12 Ryd(4p) 0.000161540 - 0.903878172
259 O12 Ryd(5p) 0.000016681 - 5.187627570
260 O12 Ryd(3d) 0.002750070 - 1.810459443
261 O12 Ryd(4d) 0.000023172 - 6.820637669
262 O12 Ryd(3d) 0.001313484 - 1.639700821
263 O12 Ryd(4d) 0.000017202 - 6.684785411
264 O12 Ryd(3d) 0.003613683 - 2.082429288
265 O12 Ryd(4d) 0.000023466 - 6.999012338
266 O12 Ryd(3d) 0.002958032 - 1.987214475
267 O12 Ryd(4d) 0.000031824 - 6.914544706
268 O12 Ryd(3d) 0.002437909 - 1.847225741
269 O12 Ryd(4d) 0.000026407 - 6.864085138
270 O13 Cor(1S) 1.999794146 - -18.958764451
271 O13 Val(2S) 1.748444055 - -0.918403789
272 O13 Ryd(3S) 0.001416678 - 1.424138706
273 O13 Ryd(4S) 0.000166603 - 1.962342061
274 O13 Ryd(5S) 0.000000259 - 49.373278168
275 O13 Val(2p) 1.446429940 - -0.297253463
276 O13 Ryd(3p) 0.001562803 - 0.561336127
277 O13 Ryd(4p) 0.000194591 - 0.832941701
278 O13 Ryd(5p) 0.000003126 - 4.935903787
279 O13 Val(2p) 1.401532256 - -0.284617632
280 O13 Ryd(3p) 0.002255214 - 0.672213516
281 O13 Ryd(4p) 0.000160890 - 0.981436626
282 O13 Ryd(5p) 0.000072844 - 5.342719075
283 O13 Val(2p) 1.764924556 - -0.303691267
284 O13 Ryd(3p) 0.002338608 - 0.735282782
285 O13 Ryd(4p) 0.000161540 - 0.903878173
286 O13 Ryd(5p) 0.000016681 - 5.187627570
287 O13 Ryd(3d) 0.002750070 - 1.810459443
288 O13 Ryd(4d) 0.000023172 - 6.820637669
289 O13 Ryd(3d) 0.001313484 - 1.639700821
290 O13 Ryd(4d) 0.000017202 - 6.684785411
291 O13 Ryd(3d) 0.003613683 - 2.082429288
292 O13 Ryd(4d) 0.000023466 - 6.999012338
293 O13 Ryd(3d) 0.002958032 - 1.987214475
294 O13 Ryd(4d) 0.000031824 - 6.914544706
295 O13 Ryd(3d) 0.002437909 - 1.847225741
296 O13 Ryd(4d) 0.000026407 - 6.864085138
297 H14 Val(1S) 0.750000353 - 0.030108786
298 H14 Ryd(2S) 0.001021026 - 1.197802296
299 H14 Ryd(3S) 0.000163196 - 1.721893273
300 H14 Ryd(2p) 0.000167060 - 1.927192540
301 H14 Ryd(2p) 0.000293401 - 2.792373145
302 H14 Ryd(2p) 0.000179736 - 2.699205317

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.54%)p1.89(65.32%)d0.00(0.15%) 0.979381185 - -0.103420174
2 BD(1)C2(C1) 2s(37.98%)p1.63(61.95%)d0.00(0.08%) 1.017476322 - -0.124462770
3 BD(1)C1(C6) 1s(35.96%)p1.78(63.94%)d0.00(0.10%) 0.992133411 - -0.103693210
4 BD(1)C6(C1) 6s(35.54%)p1.81(64.33%)d0.00(0.14%) 0.991920958 - -0.105075166
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.944520300 - -0.149493659
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998228329 - -0.152067948
7 BD(1)C1(H14) 1s(29.37%)p2.40(70.59%)d0.00(0.04%) 1.237394630 - -0.182514148
8 BD(1)H14(C1) 14s(99.95%)p0.00(0.05%) 0.750370694 - 0.032812226
9 BD(1)C2(C3) 2s(37.98%)p1.63(61.95%)d0.00(0.08%) 1.017476322 - -0.124462770
10 BD(1)C3(C2) 3s(34.54%)p1.89(65.32%)d0.00(0.15%) 0.979381185 - -0.103420174
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.077819090 - -0.167624592
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.944425239 - -0.148557505
13 BD(1)C2(N11) 2s(23.89%)p3.18(76.00%)d0.00(0.10%) 0.803807477 - -0.142108146
14 BD(1)N11(C2) 11s(35.86%)p1.79(64.08%)d0.00(0.06%) 1.288831311 - -0.435694284
15 BD(1)C3(C4) 3s(35.96%)p1.78(63.94%)d0.00(0.10%) 0.992133411 - -0.103693210
16 BD(1)C4(C3) 4s(35.54%)p1.81(64.33%)d0.00(0.14%) 0.991920958 - -0.105075166
17 BD(1)C3(H10) 3s(29.37%)p2.40(70.59%)d0.00(0.04%) 1.237394630 - -0.182514148
18 BD(1)H10(C3) 10s(99.95%)p0.00(0.05%) 0.750370694 - 0.032812226
19 BD(1)C4(C5) 4s(35.11%)p1.84(64.76%)d0.00(0.12%) 0.993299399 - -0.112261399
20 BD(1)C5(C4) 5s(38.55%)p1.59(61.37%)d0.00(0.08%) 1.014648755 - -0.132758922
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.998120858 - -0.150840811
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.033750843 - -0.178367801
23 BD(1)C4(H9) 4s(29.22%)p2.42(70.73%)d0.00(0.05%) 1.223343164 - -0.180706552
24 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.767753504 - 0.020535568
25 BD(1)C5(C6) 5s(38.55%)p1.59(61.37%)d0.00(0.08%) 1.014648755 - -0.132758922
26 BD(1)C6(C5) 6s(35.11%)p1.84(64.76%)d0.00(0.12%) 0.993299399 - -0.112261399
27 BD(1)C5(Cl8) 5s(22.58%)p3.41(76.96%)d0.02(0.45%) 0.935994610 - -0.287133499
28 BD(1)Cl8(C5) 8s(17.66%)p4.64(81.99%)d0.02(0.35%) 1.083247037 - -0.343116147
29 BD(1)C6(H7) 6s(29.22%)p2.42(70.73%)d0.00(0.05%) 1.223343164 - -0.180706552
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.767753504 - 0.020535568
31 BD(1)N11(O12) 11s(31.98%)p2.12(67.93%)d0.00(0.09%) 1.007112274 - -0.347651889
32 BD(1)O12(N11) 12s(24.86%)p3.01(74.72%)d0.02(0.42%) 1.044805442 - -0.359922186
33 BD(2)N11(O12) 11s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.159385608 - -0.332483924
34 BD(2)O12(N11) 12s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.450224644 - -0.297817436
35 BD(1)N11(O13) 11s(31.98%)p2.12(67.93%)d0.00(0.09%) 1.007112274 - -0.347651889
36 BD(1)O13(N11) 13s(24.86%)p3.01(74.72%)d0.02(0.42%) 1.044805442 - -0.359922186
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999035504 - -10.074349778
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998759466 - -10.120469761
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999035504 - -10.074349778
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998960209 - -10.070187920
41 CR(1)C5 s(100.00%) 1.998571378 - -10.144542211
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998960209 - -10.070187920
43 CR(1)Cl8 s(100.00%) 1.999999908 - -100.275865522
44 CR(2)Cl8 s(100.00%)p0.00(0.00%) 1.999686403 - -10.475788351
45 CR(3)Cl8 s(0.00%)p1.00(100.00%) 1.999991121 - -7.245272935
46 CR(4)Cl8 s(0.00%)p1.00(100.00%) 1.999992041 - -7.244734230
47 CR(5)Cl8 s(0.00%)p1.00(100.00%) 1.999910855 - -7.252776198
48 CR(1)N11 s(100.00%) 1.999442525 - -14.420658366
49 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999792954 - -18.959782411
50 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999792954 - -18.959782411
51 LP(1)Cl8 s(82.46%)p0.21(17.52%)d0.00(0.01%) 1.991702372 - -0.957490570
52 LP(2)Cl8 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.970338414 - -0.345531710
53 LP(3)Cl8 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.912884160 - -0.344297131
54 LP(1)O12 s(75.02%)p0.33(24.95%)d0.00(0.03%) 1.981446876 - -0.821649841
55 LP(2)O12 s(0.13%)p99.99(99.68%)d1.50(0.19%) 1.899919662 - -0.314156511
56 LP(1)O13 s(75.02%)p0.33(24.95%)d0.00(0.03%) 1.981446876 - -0.821649841
57 LP(2)O13 s(0.13%)p99.99(99.68%)d1.50(0.19%) 1.899919662 - -0.314156511
58 LP(3)O13 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.450551482 - -0.299005966
59 RY*(1)C1 s(0.29%)p99.99(89.41%)d35.86(10.30%) 0.006480096 - 1.230320362
60 RY*(2)C1 s(0.78%)p99.99(94.90%)d5.53(4.32%) 0.003192632 - 1.024359461
61 RY*(3)C1 s(0.00%)p1.00(84.79%)d0.18(15.21%) 0.001354110 - 0.477911150
62 RY*(4)C1 s(42.69%)p0.31(13.24%)d1.03(44.06%) 0.000792237 - 1.660074107
63 RY*(5)C1 s(9.21%)p4.91(45.25%)d4.95(45.54%) 0.000527077 - 2.174022479
64 RY*(6)C1 s(0.00%)p1.00(2.29%)d42.70(97.71%) 0.000464708 - 2.244545225
65 RY*(7)C1 s(9.74%)p7.51(73.13%)d1.76(17.12%) 0.000339283 - 2.021794288
66 RY*(8)C1 s(37.21%)p0.33(12.45%)d1.35(50.34%) 0.000192048 - 1.460188406
67 RY*(9)C1 s(2.37%)p4.08(9.67%)d37.09(87.96%) 0.000197697 - 1.797277966
68 RY*(10)C1 s(38.06%)p1.43(54.25%)d0.20(7.68%) 0.000107438 - 2.701641589
69 RY*(11)C1 s(0.00%)p1.00(8.55%)d10.70(91.45%) 0.000092804 - 0.896028950
70 RY*(12)C1 s(31.29%)p1.42(44.30%)d0.78(24.41%) 0.000071054 - 2.739702140
71 RY*(13)C1 s(0.00%)p1.00(92.01%)d0.09(7.99%) 0.000053693 - 0.708720831
72 RY*(14)C1 s(1.85%)p3.10(5.73%)d50.05(92.42%) 0.000041345 - 2.475316088
73 RY*(15)C1 s(14.51%)p3.84(55.73%)d2.05(29.76%) 0.000021270 - 3.009515987
74 RY*(16)C1 s(0.00%)p1.00(8.76%)d10.42(91.24%) 0.000008887 - 2.149555009
75 RY*(17)C1 s(19.03%)p2.75(52.39%)d1.50(28.58%) 0.000004989 - 4.098669458
76 RY*(18)C1 s(79.80%)p0.23(18.53%)d0.02(1.68%) 0.000001983 - 17.393855307
77 RY*(19)C1 s(0.00%)p1.00(6.37%)d14.69(93.63%) 0.000002542 - 3.024156387
78 RY*(20)C1 s(2.29%)p3.94(9.02%)d38.71(88.69%) 0.000003698 - 3.230144693
79 RY*(21)C1 s(0.00%)p1.00(97.28%)d0.03(2.72%) 0.000000081 - 2.721814103
80 RY*(22)C1 s(11.02%)p2.01(22.13%)d6.06(66.85%) 0.000007179 - 2.905995183
81 RY*(1)C2 s(0.00%)p1.00(99.05%)d0.01(0.95%) 0.007253856 - 1.489735613
82 RY*(2)C2 s(0.61%)p99.99(90.25%)d15.05(9.14%) 0.006484135 - 1.000680875
83 RY*(3)C2 s(77.68%)p0.05(3.72%)d0.24(18.60%) 0.000844119 - 1.376214126
84 RY*(4)C2 s(0.00%)p1.00(42.97%)d1.33(57.03%) 0.000771803 - 2.435532080
85 RY*(5)C2 s(0.00%)p1.00(88.19%)d0.13(11.81%) 0.000720623 - 0.881810301
86 RY*(6)C2 s(0.43%)p7.71(3.30%)d99.99(96.28%) 0.000575358 - 2.550828919
87 RY*(7)C2 s(0.00%)p1.00(6.18%)d15.18(93.82%) 0.000548656 - 2.089411320
88 RY*(8)C2 s(0.00%)p1.00(13.82%)d6.24(86.18%) 0.000484985 - 1.553263897
89 RY*(9)C2 s(0.00%)p1.00(34.93%)d1.86(65.07%) 0.000423470 - 1.631821858
90 RY*(10)C2 s(9.43%)p1.69(15.92%)d7.92(74.65%) 0.000196341 - 1.317057385
91 RY*(11)C2 s(62.33%)p0.43(26.79%)d0.17(10.88%) 0.000144520 - 3.312442502
92 RY*(12)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000115953 - 1.905057959
93 RY*(13)C2 s(17.97%)p1.55(27.82%)d3.02(54.21%) 0.000119968 - 2.050644490
94 RY*(14)C2 s(17.98%)p2.91(52.26%)d1.66(29.76%) 0.000057089 - 3.072912196
95 RY*(15)C2 s(0.00%)p1.00(93.71%)d0.07(6.29%) 0.000061684 - 2.728170876
96 RY*(16)C2 s(0.00%)p1.00(29.36%)d2.41(70.64%) 0.000022447 - 2.809984453
97 RY*(17)C2 s(7.57%)p10.35(78.43%)d1.85(14.00%) 0.000006089 - 2.244981313
98 RY*(18)C2 s(0.00%)p1.00(98.68%)d0.01(1.32%) 0.000000150 - 2.655558061
99 RY*(19)C2 s(98.13%)p0.01(0.85%)d0.01(1.02%) 0.000009894 - 18.509389586
100 RY*(20)C2 s(8.02%)p0.09(0.74%)d11.37(91.24%) 0.000007479 - 3.194285274
101 RY*(21)C2 s(0.00%)p1.00(84.64%)d0.18(15.36%) 0.000000344 - 0.560510963
102 RY*(22)C2 s(0.00%)p1.00(8.49%)d10.78(91.51%) 0.000000186 - 2.834241088
103 RY*(1)C3 s(0.29%)p99.99(89.41%)d35.86(10.30%) 0.006480096 - 1.230320362
104 RY*(2)C3 s(0.78%)p99.99(94.90%)d5.53(4.32%) 0.003192632 - 1.024359461
105 RY*(3)C3 s(0.00%)p1.00(84.22%)d0.19(15.78%) 0.001451756 - 0.533921057
106 RY*(4)C3 s(42.69%)p0.31(13.24%)d1.03(44.06%) 0.000792237 - 1.660074154
107 RY*(5)C3 s(9.21%)p4.91(45.25%)d4.95(45.54%) 0.000527077 - 2.174022403
108 RY*(6)C3 s(0.00%)p1.00(1.83%)d53.71(98.17%) 0.000461583 - 2.203092642
109 RY*(7)C3 s(9.74%)p7.51(73.13%)d1.76(17.12%) 0.000339283 - 2.021794209
110 RY*(8)C3 s(37.19%)p0.33(12.44%)d1.35(50.37%) 0.000192045 - 1.460337099
111 RY*(9)C3 s(2.39%)p4.05(9.68%)d36.79(87.93%) 0.000197700 - 1.797129288
112 RY*(10)C3 s(38.06%)p1.43(54.25%)d0.20(7.68%) 0.000107438 - 2.701638634
113 RY*(11)C3 s(0.00%)p1.00(8.82%)d10.33(91.18%) 0.000092737 - 0.897330670
114 RY*(12)C3 s(31.29%)p1.42(44.30%)d0.78(24.41%) 0.000071054 - 2.739703785
115 RY*(13)C3 s(0.00%)p1.00(92.69%)d0.08(7.31%) 0.000054254 - 0.699449753
116 RY*(14)C3 s(1.85%)p3.10(5.73%)d50.05(92.42%) 0.000041345 - 2.475316166
117 RY*(15)C3 s(14.51%)p3.84(55.73%)d2.05(29.76%) 0.000021270 - 3.009515178
118 RY*(16)C3 s(0.00%)p1.00(8.65%)d10.56(91.35%) 0.000008906 - 2.149487760
119 RY*(17)C3 s(18.94%)p2.77(52.45%)d1.51(28.60%) 0.000004991 - 4.078712098
120 RY*(18)C3 s(79.91%)p0.23(18.44%)d0.02(1.65%) 0.000001977 - 17.420992290
121 RY*(19)C3 s(0.00%)p1.00(6.58%)d14.19(93.42%) 0.000002570 - 3.016744727
122 RY*(20)C3 s(2.28%)p3.96(9.03%)d38.86(88.69%) 0.000003698 - 3.228877807
123 RY*(21)C3 s(0.00%)p1.00(97.25%)d0.03(2.75%) 0.000000080 - 2.721768892
124 RY*(22)C3 s(11.01%)p2.01(22.14%)d6.07(66.85%) 0.000007183 - 2.900084581
125 RY*(1)C4 s(1.71%)p51.57(88.33%)d5.81(9.95%) 0.005964622 - 1.136660739
126 RY*(2)C4 s(1.32%)p72.81(96.43%)d1.70(2.25%) 0.002855656 - 1.013108832
127 RY*(3)C4 s(0.00%)p1.00(80.45%)d0.24(19.55%) 0.001017562 - 0.728291157
128 RY*(4)C4 s(65.84%)p0.26(17.17%)d0.26(16.99%) 0.000979773 - 1.067715133
129 RY*(5)C4 s(17.16%)p0.56(9.62%)d4.27(73.22%) 0.000699473 - 1.910987924
130 RY*(6)C4 s(0.00%)p1.00(18.38%)d4.44(81.62%) 0.000347570 - 1.283477574
131 RY*(7)C4 s(35.39%)p1.21(42.70%)d0.62(21.92%) 0.000300604 - 2.612837219
132 RY*(8)C4 s(0.00%)p1.00(35.59%)d1.81(64.41%) 0.000240883 - 2.039700907
133 RY*(9)C4 s(9.47%)p7.64(72.37%)d1.92(18.17%) 0.000161419 - 1.148516583
134 RY*(10)C4 s(7.51%)p1.41(10.58%)d10.90(81.91%) 0.000102344 - 1.659910848
135 RY*(11)C4 s(7.01%)p8.31(58.19%)d4.97(34.81%) 0.000074146 - 2.189277128
136 RY*(12)C4 s(2.44%)p23.45(57.29%)d16.48(40.27%) 0.000046337 - 2.286613488
137 RY*(13)C4 s(0.00%)p1.00(26.31%)d2.80(73.69%) 0.000031435 - 1.362217431
138 RY*(14)C4 s(41.65%)p0.84(35.03%)d0.56(23.32%) 0.000017584 - 1.323553463
139 RY*(15)C4 s(9.51%)p7.05(67.01%)d2.47(23.48%) 0.000003413 - 2.949150294
140 RY*(16)C4 s(92.17%)p0.05(4.62%)d0.03(3.20%) 0.000002290 - 20.302594465
141 RY*(17)C4 s(0.00%)p1.00(94.33%)d0.06(5.67%) 0.000000008 - 2.762001223
142 RY*(18)C4 s(4.23%)p8.30(35.15%)d14.32(60.62%) 0.000009332 - 2.903972343
143 RY*(19)C4 s(0.00%)p1.00(37.30%)d1.68(62.70%) 0.000000020 - 1.053796191
144 RY*(20)C4 s(3.29%)p0.19(0.63%)d29.16(96.08%) 0.000003344 - 3.484587386
145 RY*(21)C4 s(0.00%)p1.00(7.69%)d12.01(92.31%) 0.000000099 - 2.889553267
146 RY*(22)C4 s(1.41%)p3.59(5.06%)d66.20(93.52%) 0.000004335 - 3.350497090
147 RY*(1)C5 s(0.60%)p99.99(94.31%)d8.53(5.09%) 0.007148695 - 0.956448812
148 RY*(2)C5 s(0.00%)p1.00(89.19%)d0.12(10.81%) 0.006715411 - 0.766491027
149 RY*(3)C5 s(0.00%)p1.00(28.19%)d2.55(71.81%) 0.003260367 - 0.825921640
150 RY*(4)C5 s(54.87%)p0.03(1.71%)d0.79(43.42%) 0.000994418 - 0.857690529
151 RY*(5)C5 s(0.00%)p1.00(20.50%)d3.88(79.50%) 0.000849646 - 1.853977242
152 RY*(6)C5 s(1.87%)p5.53(10.33%)d46.97(87.80%) 0.000643433 - 2.185102832
153 RY*(7)C5 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000507255 - 2.455317636
154 RY*(8)C5 s(0.00%)p1.00(55.44%)d0.80(44.56%) 0.000408185 - 1.992673687
155 RY*(9)C5 s(48.78%)p0.06(2.80%)d0.99(48.41%) 0.000156744 - 1.599603427
156 RY*(10)C5 s(30.41%)p0.65(19.88%)d1.63(49.71%) 0.000099990 - 4.065661896
157 RY*(11)C5 s(6.25%)p13.57(84.79%)d1.43(8.96%) 0.000040131 - 4.003122202
158 RY*(12)C5 s(0.00%)p1.00(76.88%)d0.30(23.12%) 0.000031740 - 3.552598646
159 RY*(13)C5 s(0.00%)p1.00(66.88%)d0.50(33.12%) 0.000040400 - 1.546177426
160 RY*(14)C5 s(22.90%)p0.63(14.43%)d2.74(62.66%) 0.000015859 - 2.377646503
161 RY*(15)C5 s(89.26%)p0.08(7.54%)d0.04(3.20%) 0.000001683 - 19.235661917
162 RY*(16)C5 s(0.00%)p1.00(17.76%)d4.63(82.24%) 0.000000587 - 2.582786395
163 RY*(17)C5 s(0.91%)p71.01(64.38%)d38.29(34.72%) 0.000004402 - 1.704976452
164 RY*(18)C5 s(0.00%)p1.00(58.04%)d0.72(41.96%) 0.000007412 - 2.095618308
165 RY*(19)C5 s(0.00%)p1.00(97.31%)d0.03(2.69%) 0.000002219 - 0.472938996
166 RY*(20)C5 s(44.47%)p0.00(0.07%)d1.25(55.45%) 0.000007721 - 2.177040335
167 RY*(21)C5 s(0.00%)p1.00(89.85%)d0.11(10.15%) 0.000001326 - 2.335359523
168 RY*(22)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000004621 - 1.929256780
169 RY*(1)C6 s(1.71%)p51.57(88.33%)d5.81(9.95%) 0.005964622 - 1.136660739
170 RY*(2)C6 s(1.32%)p72.81(96.43%)d1.70(2.25%) 0.002855656 - 1.013108832
171 RY*(3)C6 s(65.84%)p0.26(17.17%)d0.26(16.99%) 0.000979773 - 1.067715127
172 RY*(4)C6 s(0.00%)p1.00(81.91%)d0.22(18.09%) 0.000893425 - 0.640267511
173 RY*(5)C6 s(17.16%)p0.56(9.62%)d4.27(73.22%) 0.000699473 - 1.910987842
174 RY*(6)C6 s(0.00%)p1.00(14.18%)d6.05(85.82%) 0.000347623 - 1.526367588
175 RY*(7)C6 s(35.39%)p1.21(42.70%)d0.62(21.92%) 0.000300604 - 2.612836427
176 RY*(8)C6 s(0.00%)p1.00(38.34%)d1.61(61.66%) 0.000257677 - 1.874353628
177 RY*(9)C6 s(9.47%)p7.64(72.37%)d1.92(18.17%) 0.000161419 - 1.148516583
178 RY*(10)C6 s(7.51%)p1.41(10.58%)d10.90(81.91%) 0.000102344 - 1.659910914
179 RY*(11)C6 s(7.01%)p8.31(58.19%)d4.97(34.81%) 0.000074146 - 2.189276997
180 RY*(12)C6 s(2.44%)p23.45(57.29%)d16.48(40.27%) 0.000046337 - 2.286613436
181 RY*(13)C6 s(0.00%)p1.00(26.31%)d2.80(73.69%) 0.000031253 - 1.373991250
182 RY*(14)C6 s(43.69%)p0.51(22.09%)d0.78(34.22%) 0.000017164 - 1.708368401
183 RY*(15)C6 s(9.46%)p7.78(73.61%)d1.79(16.93%) 0.000003313 - 3.012909110
184 RY*(16)C6 s(91.65%)p0.03(3.15%)d0.06(5.20%) 0.000002379 - 20.220284351
185 RY*(17)C6 s(0.00%)p1.00(93.11%)d0.07(6.89%) 0.000000006 - 2.766153496
186 RY*(18)C6 s(2.66%)p16.00(42.52%)d20.64(54.83%) 0.000009794 - 2.524736631
187 RY*(19)C6 s(0.00%)p1.00(39.81%)d1.51(60.19%) 0.000000024 - 0.951899748
188 RY*(20)C6 s(3.34%)p0.14(0.46%)d28.79(96.20%) 0.000003406 - 3.506443665
189 RY*(21)C6 s(0.00%)p1.00(6.41%)d14.60(93.59%) 0.000000098 - 2.987231668
190 RY*(22)C6 s(1.48%)p3.84(5.67%)d62.89(92.85%) 0.000004242 - 3.341613880
191 RY*(1)H7 s(98.99%)p0.01(1.01%) 0.000746180 - 1.128584042
192 RY*(2)H7 s(90.43%)p0.11(9.57%) 0.000214849 - 2.105767072
193 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000223292 - 1.887516681
194 RY*(4)H7 s(0.34%)p99.99(99.66%) 0.000055499 - 2.547132645
195 RY*(5)H7 s(10.27%)p8.73(89.73%) 0.000029929 - 2.601419351
196 RY*(1)Cl8 s(0.00%)p1.00(34.46%)d1.90(65.54%) 0.004283972 - 0.641370021
197 RY*(2)Cl8 s(0.00%)p1.00(69.83%)d0.43(30.17%) 0.002540523 - 0.631769985
198 RY*(3)Cl8 s(7.65%)p8.68(66.42%)d3.39(25.93%) 0.000770730 - 0.697739975
199 RY*(4)Cl8 s(60.78%)p0.10(5.97%)d0.55(33.25%) 0.000229467 - 0.774946811
200 RY*(5)Cl8 s(0.00%)p1.00(80.22%)d0.25(19.78%) 0.000148953 - 0.917986935
201 RY*(6)Cl8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000082808 - 0.524335489
202 RY*(7)Cl8 s(24.67%)p1.15(28.45%)d1.90(46.89%) 0.000047127 - 1.788729667
203 RY*(8)Cl8 s(0.84%)p64.81(54.27%)d53.61(44.89%) 0.000021183 - 0.859687095
204 RY*(9)Cl8 s(60.73%)p0.32(19.40%)d0.33(19.87%) 0.000001695 - 1.439012767
205 RY*(10)Cl8 s(93.38%)p0.00(0.09%)d0.07(6.53%) 0.000000240 - 16.372910897
206 RY*(11)Cl8 s(0.00%)p1.00(98.55%)d0.01(1.45%) 0.000001291 - 4.713732054
207 RY*(12)Cl8 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000000211 - 23.193074115
208 RY*(13)Cl8 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.767376731
209 RY*(14)Cl8 s(0.00%)p1.00(65.17%)d0.53(34.83%) 0.000003351 - 0.635317777
210 RY*(15)Cl8 s(1.78%)p53.83(95.86%)d1.32(2.35%) 0.000004010 - 4.667574910
211 RY*(16)Cl8 s(0.43%)p99.99(97.98%)d3.69(1.59%) 0.000000230 - 23.664112421
212 RY*(17)Cl8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001346 - 0.907049601
213 RY*(18)Cl8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000028 - 2.331631446
214 RY*(19)Cl8 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000215 - 3.734150675
215 RY*(20)Cl8 s(0.00%)p1.00(0.41%)d99.99(99.59%) 0.000000548 - 2.425785235
216 RY*(21)Cl8 s(0.00%)p1.00(47.21%)d1.12(52.79%) 0.000008732 - 0.855279145
217 RY*(22)Cl8 s(0.00%)p1.00(4.31%)d22.18(95.69%) 0.000003951 - 2.493241127
218 RY*(23)Cl8 s(45.94%)p0.56(25.75%)d0.62(28.31%) 0.000003705 - 1.455084556
219 RY*(24)Cl8 s(2.52%)p1.55(3.92%)d37.07(93.56%) 0.000000843 - 2.392591031
220 RY*(25)Cl8 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000001 - 23.574192950
221 RY*(26)Cl8 s(1.16%)p2.04(2.38%)d82.84(96.46%) 0.000001086 - 2.654455763
222 RY*(1)H9 s(98.99%)p0.01(1.01%) 0.000746180 - 1.128584042
223 RY*(2)H9 s(90.43%)p0.11(9.57%) 0.000214849 - 2.105767072
224 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000223292 - 1.887516681
225 RY*(4)H9 s(0.34%)p99.99(99.66%) 0.000055499 - 2.547132644
226 RY*(5)H9 s(10.27%)p8.73(89.73%) 0.000029929 - 2.601419351
227 RY*(1)H10 s(99.42%)p0.01(0.58%) 0.001028370 - 1.235386014
228 RY*(2)H10 s(87.93%)p0.14(12.07%) 0.000180623 - 1.972347370
229 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000167060 - 1.927192540
230 RY*(4)H10 s(11.92%)p7.39(88.08%) 0.000041688 - 2.559722949
231 RY*(5)H10 s(0.78%)p99.99(99.22%) 0.000036336 - 2.641114257
232 RY*(1)N11 s(0.00%)p1.00(98.24%)d0.02(1.76%) 0.017088075 - 1.128414081
233 RY*(2)N11 s(6.75%)p9.02(60.93%)d4.78(32.32%) 0.009561054 - 1.243713872
234 RY*(3)N11 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.006791059 - 1.808944935
235 RY*(4)N11 s(21.34%)p1.62(34.50%)d2.07(44.16%) 0.003522796 - 1.769767543
236 RY*(5)N11 s(0.00%)p1.00(2.69%)d36.15(97.31%) 0.003174821 - 2.386102684
237 RY*(6)N11 s(0.00%)p1.00(32.95%)d2.03(67.05%) 0.001381459 - 1.256637787
238 RY*(7)N11 s(18.45%)p0.74(13.64%)d3.68(67.91%) 0.000526691 - 1.765931832
239 RY*(8)N11 s(57.34%)p0.29(16.71%)d0.45(25.95%) 0.000148284 - 1.596566152
240 RY*(9)N11 s(0.00%)p1.00(12.30%)d7.13(87.70%) 0.000146210 - 4.842308605
241 RY*(10)N11 s(0.00%)p1.00(90.93%)d0.10(9.07%) 0.000095762 - 1.424341114
242 RY*(11)N11 s(0.00%)p1.00(67.54%)d0.48(32.46%) 0.000047300 - 0.917057335
243 RY*(12)N11 s(39.49%)p0.85(33.44%)d0.69(27.07%) 0.000040890 - 1.992497690
244 RY*(13)N11 s(15.83%)p4.53(71.69%)d0.79(12.49%) 0.000019746 - 3.755677590
245 RY*(14)N11 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000008321 - 4.480551430
246 RY*(15)N11 s(0.00%)p1.00(95.95%)d0.04(4.05%) 0.000003483 - 3.979789814
247 RY*(16)N11 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000043 - 4.564898306
248 RY*(17)N11 s(0.00%)p1.00(99.37%)d0.01(0.63%) 0.000000435 - 0.577902466
249 RY*(18)N11 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000016 - 3.724828560
250 RY*(19)N11 s(98.24%)p0.00(0.43%)d0.01(1.33%) 0.000000193 - 34.493099632
251 RY*(20)N11 s(3.44%)p1.04(3.57%)d27.05(92.99%) 0.000001565 - 4.791810185
252 RY*(21)N11 s(33.67%)p1.52(51.28%)d0.45(15.04%) 0.000007830 - 1.205316254
253 RY*(22)N11 s(5.64%)p2.44(13.76%)d14.30(80.61%) 0.000003434 - 4.681732913
254 RY*(1)O12 s(12.42%)p6.84(84.89%)d0.22(2.70%) 0.003155782 - 0.823137451
255 RY*(2)O12 s(0.00%)p1.00(95.50%)d0.05(4.50%) 0.001950571 - 0.838112797
256 RY*(3)O12 s(35.70%)p1.28(45.84%)d0.52(18.46%) 0.000681146 - 1.018448090
257 RY*(4)O12 s(57.57%)p0.43(24.85%)d0.31(17.58%) 0.000210669 - 2.084665197
258 RY*(5)O12 s(5.19%)p9.69(50.32%)d8.57(44.48%) 0.000149956 - 1.401259031
259 RY*(6)O12 s(6.82%)p9.63(65.62%)d4.04(27.57%) 0.000113291 - 1.349483887
260 RY*(7)O12 s(0.00%)p1.00(2.10%)d46.56(97.90%) 0.000099376 - 1.549797427
261 RY*(8)O12 s(15.25%)p2.01(30.71%)d3.54(54.03%) 0.000054197 - 2.868896261
262 RY*(9)O12 s(12.54%)p6.32(79.28%)d0.65(8.18%) 0.000011574 - 4.997783739
263 RY*(10)O12 s(0.00%)p1.00(94.75%)d0.06(5.25%) 0.000019718 - 0.910802694
264 RY*(11)O12 s(11.09%)p1.25(13.86%)d6.77(75.05%) 0.000011720 - 1.613482244
265 RY*(12)O12 s(2.30%)p42.05(96.75%)d0.41(0.95%) 0.000002115 - 5.134941643
266 RY*(13)O12 s(0.00%)p1.00(2.75%)d35.30(97.25%) 0.000000046 - 1.863198624
267 RY*(14)O12 s(0.00%)p1.00(3.96%)d24.23(96.04%) 0.000000015 - 6.570019494
268 RY*(15)O12 s(6.55%)p12.47(81.64%)d1.80(11.82%) 0.000009576 - 1.020353756
269 RY*(16)O12 s(0.00%)p1.00(1.27%)d77.62(98.73%) 0.000000015 - 6.610134012
270 RY*(17)O12 s(99.83%)p0.00(0.16%)d0.00(0.01%) 0.000000022 - 49.407650438
271 RY*(18)O12 s(1.37%)p1.58(2.17%)d70.29(96.45%) 0.000002568 - 6.626977936
272 RY*(19)O12 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000000004 - 4.944263884
273 RY*(20)O12 s(0.36%)p4.18(1.50%)d99.99(98.14%) 0.000000075 - 6.790167124
274 RY*(21)O12 s(29.37%)p0.73(21.59%)d1.67(49.04%) 0.000007846 - 1.609088155
275 RY*(22)O12 s(3.63%)p0.41(1.48%)d26.15(94.89%) 0.000000181 - 6.521127222
276 RY*(1)O13 s(12.42%)p6.84(84.89%)d0.22(2.70%) 0.003155782 - 0.823137451
277 RY*(2)O13 s(0.00%)p1.00(95.48%)d0.05(4.52%) 0.001623785 - 0.837185268
278 RY*(3)O13 s(35.70%)p1.28(45.84%)d0.52(18.46%) 0.000681146 - 1.018448089
279 RY*(4)O13 s(57.57%)p0.43(24.85%)d0.31(17.58%) 0.000210669 - 2.084665199
280 RY*(5)O13 s(5.19%)p9.69(50.32%)d8.57(44.48%) 0.000149956 - 1.401259031
281 RY*(6)O13 s(6.82%)p9.63(65.62%)d4.04(27.57%) 0.000113291 - 1.349483888
282 RY*(7)O13 s(0.00%)p1.00(2.11%)d46.46(97.89%) 0.000099355 - 1.549849158
283 RY*(8)O13 s(15.25%)p2.01(30.71%)d3.54(54.03%) 0.000054197 - 2.868896270
284 RY*(9)O13 s(14.89%)p5.32(79.18%)d0.40(5.93%) 0.000011967 - 4.895302944
285 RY*(10)O13 s(0.00%)p1.00(94.75%)d0.06(5.25%) 0.000019686 - 0.912785011
286 RY*(11)O13 s(6.74%)p2.15(14.48%)d11.69(78.78%) 0.000012978 - 1.854747004
287 RY*(12)O13 s(2.86%)p32.72(93.52%)d1.27(3.62%) 0.000001566 - 4.997560304
288 RY*(13)O13 s(0.00%)p1.00(2.76%)d35.28(97.24%) 0.000000046 - 1.863301700
289 RY*(14)O13 s(0.00%)p1.00(3.96%)d24.24(96.04%) 0.000000015 - 6.569975831
290 RY*(15)O13 s(99.83%)p0.00(0.15%)d0.00(0.02%) 0.000000022 - 49.397609360
291 RY*(16)O13 s(0.00%)p1.00(1.27%)d77.65(98.73%) 0.000000015 - 6.610157169
292 RY*(17)O13 s(8.37%)p9.96(83.38%)d0.99(8.26%) 0.000009723 - 0.982593978
293 RY*(18)O13 s(0.87%)p2.18(1.88%)d99.99(97.25%) 0.000002327 - 6.687356385
294 RY*(19)O13 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000000004 - 4.944263326
295 RY*(20)O13 s(0.41%)p3.49(1.45%)d99.99(98.14%) 0.000000084 - 6.793009639
296 RY*(21)O13 s(28.95%)p0.79(22.81%)d1.67(48.24%) 0.000006806 - 1.634412506
297 RY*(22)O13 s(4.12%)p0.38(1.58%)d22.89(94.30%) 0.000000205 - 6.478980125
298 RY*(1)H14 s(99.42%)p0.01(0.58%) 0.001028370 - 1.235386013
299 RY*(2)H14 s(87.93%)p0.14(12.07%) 0.000180623 - 1.972347367
300 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000167060 - 1.927192540
301 RY*(4)H14 s(11.92%)p7.39(88.08%) 0.000041688 - 2.559722953
302 RY*(5)H14 s(0.78%)p99.99(99.22%) 0.000036336 - 2.641114258

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 656, 657 1.974808705 - -0.752840990
2 BD(1)C1-C6 658, 659 1.968092927 - -0.742586420
3 BD(2)C1-C6 660, 661 1.650929671 - -0.293170496
4 BD(1)C1-H14 662, 663 1.974542097 - -0.554208093
5 BD(1)C2-C3 664, 665 1.974808705 - -0.752840990
6 BD(2)C2-C3 666, 667 1.642311347 - -0.301539536
7 BD(1)C2-N11 668, 669 1.988085288 - -0.828140408
8 BD(1)C3-C4 670, 671 1.968092927 - -0.742586420
9 BD(1)C3-H10 672, 673 1.974542097 - -0.554208093
10 BD(1)C4-C5 674, 675 1.979498578 - -0.762856984
11 BD(2)C4-C5 676, 677 1.649883582 - -0.305510003
12 BD(1)C4-H9 678, 679 1.977545409 - -0.555923594
13 BD(1)C5-C6 680, 681 1.979498578 - -0.762856984
14 BD(1)C5-Cl8 682, 683 1.988108631 - -0.748448826
15 BD(1)C6-H7 684, 685 1.977545408 - -0.555923594
16 BD(1)N11-O12 686, 687 1.995724215 - -1.108659021
17 BD(2)N11-O12 688, 689 1.986268508 - -0.472800230
18 BD(1)N11-O13 690, 691 1.995724215 - -1.108659021
19 CR(1)C1 692 1.999035504 - -10.074349778
20 CR(1)C2 693 1.998759466 - -10.120469761
21 CR(1)C3 694 1.999035504 - -10.074349778
22 CR(1)C4 695 1.998960209 - -10.070187920
23 CR(1)C5 696 1.998571378 - -10.144542211
24 CR(1)C6 697 1.998960209 - -10.070187920
25 CR(1)Cl8 698 1.999999908 - -100.275865522
26 CR(2)Cl8 699 1.999686403 - -10.475788351
27 CR(3)Cl8 700 1.999991121 - -7.245272935
28 CR(4)Cl8 701 1.999992040 - -7.244734227
29 CR(5)Cl8 702 1.999910855 - -7.252776198
30 CR(1)N11 703 1.999442525 - -14.420658366
31 CR(1)O12 704 1.999792954 - -18.959782411
32 CR(1)O13 705 1.999792954 - -18.959782411
33 LP(1)Cl8 706 1.991702372 - -0.957490570
34 LP(2)Cl8 707 1.970338413 - -0.345531710
35 LP(3)Cl8 708 1.912884160 - -0.344297131
36 LP(1)O12 709 1.981446876 - -0.821649841
37 LP(2)O12 710 1.899919662 - -0.314156511
38 LP(1)O13 711 1.981446876 - -0.821649841
39 LP(2)O13 712 1.899919662 - -0.314156511
40 LP(3)O13 713 1.450551482 - -0.299005966
41 RY*(1)C1 714 0.006480096 - 1.230320362
42 RY*(2)C1 715 0.003192632 - 1.024359461
43 RY*(3)C1 716 0.001354110 - 0.477911150
44 RY*(4)C1 717 0.000792237 - 1.660074107
45 RY*(5)C1 718 0.000527077 - 2.174022479
46 RY*(6)C1 719 0.000464708 - 2.244545225
47 RY*(7)C1 720 0.000339283 - 2.021794288
48 RY*(8)C1 721 0.000192048 - 1.460188406
49 RY*(9)C1 722 0.000197697 - 1.797277966
50 RY*(10)C1 723 0.000107438 - 2.701641589
51 RY*(11)C1 724 0.000092804 - 0.896028950
52 RY*(12)C1 725 0.000071054 - 2.739702140
53 RY*(13)C1 726 0.000053693 - 0.708720831
54 RY*(14)C1 727 0.000041345 - 2.475316088
55 RY*(15)C1 728 0.000021270 - 3.009515987
56 RY*(16)C1 729 0.000008887 - 2.149555009
57 RY*(17)C1 730 0.000004989 - 4.098669458
58 RY*(18)C1 731 0.000001983 - 17.393855307
59 RY*(19)C1 732 0.000002542 - 3.024156387
60 RY*(20)C1 733 0.000003698 - 3.230144693
61 RY*(21)C1 734 0.000000081 - 2.721814103
62 RY*(22)C1 735 0.000007179 - 2.905995183
63 RY*(1)C2 736 0.007253856 - 1.489735613
64 RY*(2)C2 737 0.006484135 - 1.000680875
65 RY*(3)C2 738 0.000844119 - 1.376214126
66 RY*(4)C2 739 0.000771803 - 2.435532080
67 RY*(5)C2 740 0.000720623 - 0.881810301
68 RY*(6)C2 741 0.000575358 - 2.550828919
69 RY*(7)C2 742 0.000548656 - 2.089411320
70 RY*(8)C2 743 0.000484985 - 1.553263897
71 RY*(9)C2 744 0.000423470 - 1.631821858
72 RY*(10)C2 745 0.000196341 - 1.317057385
73 RY*(11)C2 746 0.000144520 - 3.312442502
74 RY*(12)C2 747 0.000115953 - 1.905057959
75 RY*(13)C2 748 0.000119968 - 2.050644490
76 RY*(14)C2 749 0.000057089 - 3.072912196
77 RY*(15)C2 750 0.000061684 - 2.728170876
78 RY*(16)C2 751 0.000022447 - 2.809984453
79 RY*(17)C2 752 0.000006089 - 2.244981313
80 RY*(18)C2 753 0.000000150 - 2.655558061
81 RY*(19)C2 754 0.000009894 - 18.509389586
82 RY*(20)C2 755 0.000007479 - 3.194285274
83 RY*(21)C2 756 0.000000344 - 0.560510963
84 RY*(22)C2 757 0.000000186 - 2.834241088
85 RY*(1)C3 758 0.006480096 - 1.230320362
86 RY*(2)C3 759 0.003192632 - 1.024359461
87 RY*(3)C3 760 0.001451756 - 0.533921057
88 RY*(4)C3 761 0.000792237 - 1.660074154
89 RY*(5)C3 762 0.000527077 - 2.174022403
90 RY*(6)C3 763 0.000461583 - 2.203092642
91 RY*(7)C3 764 0.000339283 - 2.021794209
92 RY*(8)C3 765 0.000192045 - 1.460337099
93 RY*(9)C3 766 0.000197700 - 1.797129288
94 RY*(10)C3 767 0.000107438 - 2.701638634
95 RY*(11)C3 768 0.000092737 - 0.897330670
96 RY*(12)C3 769 0.000071054 - 2.739703785
97 RY*(13)C3 770 0.000054254 - 0.699449753
98 RY*(14)C3 771 0.000041345 - 2.475316166
99 RY*(15)C3 772 0.000021270 - 3.009515178
100 RY*(16)C3 773 0.000008906 - 2.149487760
101 RY*(17)C3 774 0.000004991 - 4.078712098
102 RY*(18)C3 775 0.000001977 - 17.420992290
103 RY*(19)C3 776 0.000002570 - 3.016744727
104 RY*(20)C3 777 0.000003698 - 3.228877807
105 RY*(21)C3 778 0.000000080 - 2.721768892
106 RY*(22)C3 779 0.000007183 - 2.900084581
107 RY*(1)C4 780 0.005964622 - 1.136660739
108 RY*(2)C4 781 0.002855656 - 1.013108832
109 RY*(3)C4 782 0.001017562 - 0.728291157
110 RY*(4)C4 783 0.000979773 - 1.067715133
111 RY*(5)C4 784 0.000699473 - 1.910987924
112 RY*(6)C4 785 0.000347570 - 1.283477574
113 RY*(7)C4 786 0.000300604 - 2.612837219
114 RY*(8)C4 787 0.000240883 - 2.039700907
115 RY*(9)C4 788 0.000161419 - 1.148516583
116 RY*(10)C4 789 0.000102344 - 1.659910848
117 RY*(11)C4 790 0.000074146 - 2.189277128
118 RY*(12)C4 791 0.000046337 - 2.286613488
119 RY*(13)C4 792 0.000031435 - 1.362217431
120 RY*(14)C4 793 0.000017584 - 1.323553463
121 RY*(15)C4 794 0.000003413 - 2.949150294
122 RY*(16)C4 795 0.000002290 - 20.302594465
123 RY*(17)C4 796 0.000000008 - 2.762001223
124 RY*(18)C4 797 0.000009332 - 2.903972343
125 RY*(19)C4 798 0.000000020 - 1.053796191
126 RY*(20)C4 799 0.000003344 - 3.484587386
127 RY*(21)C4 800 0.000000099 - 2.889553267
128 RY*(22)C4 801 0.000004335 - 3.350497090
129 RY*(1)C5 802 0.007148695 - 0.956448812
130 RY*(2)C5 803 0.006715411 - 0.766491027
131 RY*(3)C5 804 0.003260367 - 0.825921640
132 RY*(4)C5 805 0.000994418 - 0.857690529
133 RY*(5)C5 806 0.000849646 - 1.853977242
134 RY*(6)C5 807 0.000643433 - 2.185102832
135 RY*(7)C5 808 0.000507255 - 2.455317636
136 RY*(8)C5 809 0.000408185 - 1.992673687
137 RY*(9)C5 810 0.000156744 - 1.599603427
138 RY*(10)C5 811 0.000099990 - 4.065661896
139 RY*(11)C5 812 0.000040131 - 4.003122202
140 RY*(12)C5 813 0.000031740 - 3.552598646
141 RY*(13)C5 814 0.000040400 - 1.546177426
142 RY*(14)C5 815 0.000015859 - 2.377646503
143 RY*(15)C5 816 0.000001683 - 19.235661917
144 RY*(16)C5 817 0.000000587 - 2.582786395
145 RY*(17)C5 818 0.000004402 - 1.704976452
146 RY*(18)C5 819 0.000007412 - 2.095618308
147 RY*(19)C5 820 0.000002219 - 0.472938996
148 RY*(20)C5 821 0.000007721 - 2.177040335
149 RY*(21)C5 822 0.000001326 - 2.335359523
150 RY*(22)C5 823 0.000004621 - 1.929256780
151 RY*(1)C6 824 0.005964622 - 1.136660739
152 RY*(2)C6 825 0.002855656 - 1.013108832
153 RY*(3)C6 826 0.000979773 - 1.067715127
154 RY*(4)C6 827 0.000893425 - 0.640267511
155 RY*(5)C6 828 0.000699473 - 1.910987842
156 RY*(6)C6 829 0.000347623 - 1.526367588
157 RY*(7)C6 830 0.000300604 - 2.612836427
158 RY*(8)C6 831 0.000257677 - 1.874353628
159 RY*(9)C6 832 0.000161419 - 1.148516583
160 RY*(10)C6 833 0.000102344 - 1.659910914
161 RY*(11)C6 834 0.000074146 - 2.189276997
162 RY*(12)C6 835 0.000046337 - 2.286613436
163 RY*(13)C6 836 0.000031253 - 1.373991250
164 RY*(14)C6 837 0.000017164 - 1.708368401
165 RY*(15)C6 838 0.000003313 - 3.012909110
166 RY*(16)C6 839 0.000002379 - 20.220284351
167 RY*(17)C6 840 0.000000006 - 2.766153496
168 RY*(18)C6 841 0.000009794 - 2.524736631
169 RY*(19)C6 842 0.000000024 - 0.951899748
170 RY*(20)C6 843 0.000003406 - 3.506443665
171 RY*(21)C6 844 0.000000098 - 2.987231668
172 RY*(22)C6 845 0.000004242 - 3.341613880
173 RY*(1)H7 846 0.000746180 - 1.128584042
174 RY*(2)H7 847 0.000214849 - 2.105767072
175 RY*(3)H7 848 0.000223292 - 1.887516681
176 RY*(4)H7 849 0.000055499 - 2.547132645
177 RY*(5)H7 850 0.000029929 - 2.601419351
178 RY*(1)Cl8 851 0.004283972 - 0.641370021
179 RY*(2)Cl8 852 0.002540523 - 0.631769985
180 RY*(3)Cl8 853 0.000770730 - 0.697739975
181 RY*(4)Cl8 854 0.000229467 - 0.774946811
182 RY*(5)Cl8 855 0.000148953 - 0.917986935
183 RY*(6)Cl8 856 0.000082808 - 0.524335489
184 RY*(7)Cl8 857 0.000047127 - 1.788729667
185 RY*(8)Cl8 858 0.000021183 - 0.859687095
186 RY*(9)Cl8 859 0.000001695 - 1.439012767
187 RY*(10)Cl8 860 0.000000240 - 16.372910897
188 RY*(11)Cl8 861 0.000001291 - 4.713732054
189 RY*(12)Cl8 862 0.000000211 - 23.193074115
190 RY*(13)Cl8 863 0.000000001 - 207.767376731
191 RY*(14)Cl8 864 0.000003351 - 0.635317777
192 RY*(15)Cl8 865 0.000004010 - 4.667574910
193 RY*(16)Cl8 866 0.000000230 - 23.664112421
194 RY*(17)Cl8 867 0.000001346 - 0.907049601
195 RY*(18)Cl8 868 0.000000028 - 2.331631446
196 RY*(19)Cl8 869 0.000000215 - 3.734150675
197 RY*(20)Cl8 870 0.000000548 - 2.425785235
198 RY*(21)Cl8 871 0.000008732 - 0.855279145
199 RY*(22)Cl8 872 0.000003951 - 2.493241127
200 RY*(23)Cl8 873 0.000003705 - 1.455084556
201 RY*(24)Cl8 874 0.000000843 - 2.392591031
202 RY*(25)Cl8 875 0.000000001 - 23.574192950
203 RY*(26)Cl8 876 0.000001086 - 2.654455763
204 RY*(1)H9 877 0.000746180 - 1.128584042
205 RY*(2)H9 878 0.000214849 - 2.105767072
206 RY*(3)H9 879 0.000223292 - 1.887516681
207 RY*(4)H9 880 0.000055499 - 2.547132644
208 RY*(5)H9 881 0.000029929 - 2.601419351
209 RY*(1)H10 882 0.001028370 - 1.235386014
210 RY*(2)H10 883 0.000180623 - 1.972347370
211 RY*(3)H10 884 0.000167060 - 1.927192540
212 RY*(4)H10 885 0.000041688 - 2.559722949
213 RY*(5)H10 886 0.000036336 - 2.641114257
214 RY*(1)N11 887 0.017088075 - 1.128414081
215 RY*(2)N11 888 0.009561054 - 1.243713872
216 RY*(3)N11 889 0.006791059 - 1.808944935
217 RY*(4)N11 890 0.003522796 - 1.769767543
218 RY*(5)N11 891 0.003174821 - 2.386102684
219 RY*(6)N11 892 0.001381459 - 1.256637787
220 RY*(7)N11 893 0.000526691 - 1.765931832
221 RY*(8)N11 894 0.000148284 - 1.596566152
222 RY*(9)N11 895 0.000146210 - 4.842308605
223 RY*(10)N11 896 0.000095762 - 1.424341114
224 RY*(11)N11 897 0.000047300 - 0.917057335
225 RY*(12)N11 898 0.000040890 - 1.992497690
226 RY*(13)N11 899 0.000019746 - 3.755677590
227 RY*(14)N11 900 0.000008321 - 4.480551430
228 RY*(15)N11 901 0.000003483 - 3.979789814
229 RY*(16)N11 902 0.000000043 - 4.564898306
230 RY*(17)N11 903 0.000000435 - 0.577902466
231 RY*(18)N11 904 0.000000016 - 3.724828560
232 RY*(19)N11 905 0.000000193 - 34.493099632
233 RY*(20)N11 906 0.000001565 - 4.791810185
234 RY*(21)N11 907 0.000007830 - 1.205316254
235 RY*(22)N11 908 0.000003434 - 4.681732913
236 RY*(1)O12 909 0.003155782 - 0.823137451
237 RY*(2)O12 910 0.001950571 - 0.838112797
238 RY*(3)O12 911 0.000681146 - 1.018448090
239 RY*(4)O12 912 0.000210669 - 2.084665197
240 RY*(5)O12 913 0.000149956 - 1.401259031
241 RY*(6)O12 914 0.000113291 - 1.349483887
242 RY*(7)O12 915 0.000099376 - 1.549797427
243 RY*(8)O12 916 0.000054197 - 2.868896261
244 RY*(9)O12 917 0.000011574 - 4.997783739
245 RY*(10)O12 918 0.000019718 - 0.910802694
246 RY*(11)O12 919 0.000011720 - 1.613482244
247 RY*(12)O12 920 0.000002115 - 5.134941643
248 RY*(13)O12 921 0.000000046 - 1.863198624
249 RY*(14)O12 922 0.000000015 - 6.570019494
250 RY*(15)O12 923 0.000009576 - 1.020353756
251 RY*(16)O12 924 0.000000015 - 6.610134012
252 RY*(17)O12 925 0.000000022 - 49.407650438
253 RY*(18)O12 926 0.000002568 - 6.626977936
254 RY*(19)O12 927 0.000000004 - 4.944263884
255 RY*(20)O12 928 0.000000075 - 6.790167124
256 RY*(21)O12 929 0.000007846 - 1.609088155
257 RY*(22)O12 930 0.000000181 - 6.521127222
258 RY*(1)O13 931 0.003155782 - 0.823137451
259 RY*(2)O13 932 0.001623785 - 0.837185268
260 RY*(3)O13 933 0.000681146 - 1.018448089
261 RY*(4)O13 934 0.000210669 - 2.084665199
262 RY*(5)O13 935 0.000149956 - 1.401259031
263 RY*(6)O13 936 0.000113291 - 1.349483888
264 RY*(7)O13 937 0.000099355 - 1.549849158
265 RY*(8)O13 938 0.000054197 - 2.868896270
266 RY*(9)O13 939 0.000011967 - 4.895302944
267 RY*(10)O13 940 0.000019686 - 0.912785011
268 RY*(11)O13 941 0.000012978 - 1.854747004
269 RY*(12)O13 942 0.000001566 - 4.997560304
270 RY*(13)O13 943 0.000000046 - 1.863301700
271 RY*(14)O13 944 0.000000015 - 6.569975831
272 RY*(15)O13 945 0.000000022 - 49.397609360
273 RY*(16)O13 946 0.000000015 - 6.610157169
274 RY*(17)O13 947 0.000009723 - 0.982593978
275 RY*(18)O13 948 0.000002327 - 6.687356385
276 RY*(19)O13 949 0.000000004 - 4.944263326
277 RY*(20)O13 950 0.000000084 - 6.793009639
278 RY*(21)O13 951 0.000006806 - 1.634412506
279 RY*(22)O13 952 0.000000205 - 6.478980125
280 RY*(1)H14 953 0.001028370 - 1.235386013
281 RY*(2)H14 954 0.000180623 - 1.972347367
282 RY*(3)H14 955 0.000167060 - 1.927192540
283 RY*(4)H14 956 0.000041688 - 2.559722953
284 RY*(5)H14 957 0.000036336 - 2.641114258
285 BD*(1)C1-C2 0.022048801 - 0.524958047
286 BD*(1)C1-C6 0.015961441 - 0.533818044
287 BD*(2)C1-C6 0.291818959 - -0.008391111
288 BD*(1)C1-H14 0.013223228 - 0.404506171
289 BD*(1)C2-C3 0.022048801 - 0.524958047
290 BD*(2)C2-C3 0.379932982 - -0.014642560
291 BD*(1)C2-N11 0.104553501 - 0.250337978
292 BD*(1)C3-C4 0.015961441 - 0.533818044
293 BD*(1)C3-H10 0.013223228 - 0.404506171
294 BD*(1)C4-C5 0.028449575 - 0.517836662
295 BD*(2)C4-C5 0.381988119 - -0.023698609
296 BD*(1)C4-H9 0.013551259 - 0.395752610
297 BD*(1)C5-C6 0.028449575 - 0.517836662
298 BD*(1)C5-Cl8 0.031133016 - 0.118199180
299 BD*(1)C6-H7 0.013551259 - 0.395752610
300 BD*(1)N11-O12 0.056193501 - 0.401084946
301 BD*(2)N11-O12 0.623341743 - -0.157501130
302 BD*(1)N11-O13 0.056193501 - 0.401084946

Quote

THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.