WebMO Job Summary

146429: C6H5O2N nitrobenzene 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 C6H5NO2
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -436.88726067 Hartree
Dipole Moment 4.8075 Debye
Server class (147414)
CPU time 88.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.9914058 0.13313896642
b 1.2877795 0.04295570037
c 0.9736447 0.03247729134

Partial Charges

Atom Symbol Charge
1 C -0.152578  
2 C -0.078496  
3 C -0.152578  
4 C -0.351052  
5 C 0.858214  
6 C -0.351052  
7 H 0.140043  
8 N -0.024367  
9 O -0.161215  
10 O -0.161215  
11 H 0.140043  
12 H 0.098098  
13 H 0.098056  
14 H 0.098098  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 B2 2 - -19.16631
2 A1 2 - -19.16628
3 A1 2 - -14.56092
4 A1 2 - -10.24795
5 B2 2 - -10.21141
6 A1 2 - -10.21139
7 A1 2 - -10.21011
8 B2 2 - -10.20725
9 A1 2 - -10.20719
10 A1 2 - -1.24186
11 B2 2 - -1.06863
12 A1 2 - -0.90505
13 A1 2 - -0.82029
14 B2 2 - -0.78662
15 A1 2 - -0.71511
16 B2 2 - -0.64548
17 A1 2 - -0.61095
18 A1 2 - -0.57738
19 B1 2 - -0.54715
20 B2 2 - -0.52866
21 A1 2 - -0.52362
22 B2 2 - -0.48687
23 A1 2 - -0.47788
24 B2 2 - -0.46066
25 B1 2 - -0.40551
26 A1 2 - -0.40203
27 B2 2 - -0.38379
28 A2 2 - -0.32759
29 A1 2 - -0.32454
30 B2 2 - -0.30767
31 B1 2 - -0.29593
32 A2 2 - -0.29125
33 B1 0 - -0.10589
34 A2 0 - -0.04528
35 B1 0 - -0.01881
36 A1 0 - -0.00805
37 B2 0 - 0.01382
38 A1 0 - 0.01946
39 A1 0 - 0.03519
40 B2 0 - 0.04461
41 B1 0 - 0.04718
42 A1 0 - 0.05643
43 A2 0 - 0.07754
44 A1 0 - 0.08087
45 B1 0 - 0.0819
46 B2 0 - 0.09788
47 B1 0 - 0.1122
48 A1 0 - 0.115
49 B2 0 - 0.12511
50 B1 0 - 0.12995
51 A2 0 - 0.13108
52 A1 0 - 0.13573
53 A1 0 - 0.13932
54 B2 0 - 0.14016
55 A1 0 - 0.17117
56 B2 0 - 0.17243
57 B1 0 - 0.179
58 A1 0 - 0.18368
59 B2 0 - 0.18655
60 B1 0 - 0.18849
61 B2 0 - 0.19325
62 A1 0 - 0.19334
63 A1 0 - 0.19511
64 A1 0 - 0.20503
65 B2 0 - 0.21142
66 A1 0 - 0.21423
67 A1 0 - 0.24504
68 A2 0 - 0.24894
69 B2 0 - 0.2532
70 B2 0 - 0.25529
71 A1 0 - 0.26159
72 A1 0 - 0.26635
73 B2 0 - 0.28677
74 B2 0 - 0.2964
75 B1 0 - 0.30076
76 A1 0 - 0.30219
77 A1 0 - 0.30926
78 B2 0 - 0.3217
79 A1 0 - 0.34884
80 B2 0 - 0.38051
81 A1 0 - 0.3925
82 B2 0 - 0.40377
83 A1 0 - 0.42726
84 A1 0 - 0.4316
85 B1 0 - 0.46304
86 B2 0 - 0.47466
87 A1 0 - 0.47652
88 B2 0 - 0.48585
89 A1 0 - 0.50196
90 B1 0 - 0.50381
91 A2 0 - 0.50963
92 B1 0 - 0.52455
93 B2 0 - 0.53174
94 A1 0 - 0.55795
95 B2 0 - 0.56718
96 A2 0 - 0.58037
97 B1 0 - 0.59871
98 A1 0 - 0.60307
99 B2 0 - 0.60338
100 A2 0 - 0.61122
101 B2 0 - 0.62859
102 A1 0 - 0.63081
103 B1 0 - 0.65281
104 B2 0 - 0.68006
105 A1 0 - 0.68019
106 A1 0 - 0.69641
107 A2 0 - 0.73335
108 B1 0 - 0.73379
109 B2 0 - 0.75305
110 A1 0 - 0.76486
111 B2 0 - 0.77994
112 A1 0 - 0.78564
113 A2 0 - 0.78945
114 B2 0 - 0.80448
115 A1 0 - 0.80635
116 B1 0 - 0.80911
117 A1 0 - 0.81908
118 A1 0 - 0.82149
119 B1 0 - 0.84072
120 B2 0 - 0.86595
121 A1 0 - 0.9046
122 A1 0 - 0.96476
123 B2 0 - 0.98361
124 A2 0 - 1.01355
125 A1 0 - 1.02644
126 B2 0 - 1.04217
127 B1 0 - 1.06354
128 A2 0 - 1.06611
129 A2 0 - 1.11807
130 B1 0 - 1.11989
131 A1 0 - 1.12147
132 B2 0 - 1.14309
133 A1 0 - 1.14792
134 B2 0 - 1.16439
135 B1 0 - 1.20066
136 A1 0 - 1.2023
137 B2 0 - 1.21184
138 A1 0 - 1.22596
139 B1 0 - 1.23297
140 A1 0 - 1.27136
141 A2 0 - 1.2748
142 A1 0 - 1.29109
143 B2 0 - 1.29608
144 B1 0 - 1.32432
145 B2 0 - 1.32677
146 B2 0 - 1.33115
147 A1 0 - 1.3357
148 A1 0 - 1.45896
149 B2 0 - 1.47104
150 A1 0 - 1.4958
151 B2 0 - 1.50514
152 A2 0 - 1.51187
153 A1 0 - 1.53482
154 B2 0 - 1.53516
155 A2 0 - 1.59188
156 B1 0 - 1.60073
157 A1 0 - 1.63951
158 B2 0 - 1.64114
159 A1 0 - 1.68015
160 B1 0 - 1.69686
161 A1 0 - 1.70506
162 B2 0 - 1.72193
163 A2 0 - 1.7556
164 B2 0 - 1.76669
165 A1 0 - 1.83377
166 A1 0 - 1.86128
167 B2 0 - 1.88375
168 B1 0 - 1.89692
169 A2 0 - 1.97074
170 A1 0 - 2.02625
171 B1 0 - 2.06833
172 B2 0 - 2.08479
173 B1 0 - 2.19681
174 A1 0 - 2.2213
175 A2 0 - 2.26276
176 B2 0 - 2.31982
177 A1 0 - 2.32305
178 B2 0 - 2.38704
179 A1 0 - 2.52501
180 A1 0 - 2.57314
181 B2 0 - 2.58354
182 B1 0 - 2.59654
183 A1 0 - 2.62056
184 B2 0 - 2.64673
185 A1 0 - 2.67837
186 B2 0 - 2.70007
187 A1 0 - 2.73839
188 B2 0 - 2.74167
189 A1 0 - 2.75832
190 B1 0 - 2.80667
191 B1 0 - 2.81008
192 A2 0 - 2.81051
193 B2 0 - 2.81769
194 A1 0 - 2.83051
195 A2 0 - 2.85359
196 B2 0 - 2.96443
197 A2 0 - 3.03411
198 B2 0 - 3.06696
199 B1 0 - 3.07826
200 A1 0 - 3.09798
201 B1 0 - 3.10194
202 A1 0 - 3.15322
203 B2 0 - 3.19359
204 A1 0 - 3.25413
205 B1 0 - 3.2595
206 A2 0 - 3.2622
207 A2 0 - 3.26523
208 A1 0 - 3.2846
209 B2 0 - 3.32281
210 B1 0 - 3.3671
211 B2 0 - 3.39859
212 A1 0 - 3.41465
213 A1 0 - 3.4304
214 A1 0 - 3.47586
215 B2 0 - 3.50224
216 A2 0 - 3.54187
217 B1 0 - 3.55515
218 B2 0 - 3.55688
219 B1 0 - 3.56504
220 A2 0 - 3.57481
221 A1 0 - 3.61366
222 B1 0 - 3.61978
223 B2 0 - 3.715
224 A2 0 - 3.72836
225 A1 0 - 3.73327
226 B1 0 - 3.78473
227 B2 0 - 3.79439
228 A1 0 - 3.80245
229 A1 0 - 3.86716
230 B2 0 - 3.87418
231 A1 0 - 3.89746
232 B2 0 - 3.91982
233 A1 0 - 3.93329
234 B2 0 - 4.01742
235 A1 0 - 4.04675
236 A1 0 - 4.28121
237 B2 0 - 4.41402
238 B2 0 - 4.51663
239 A1 0 - 4.57348
240 A1 0 - 4.63282
241 A1 0 - 4.77782
242 B2 0 - 4.80068
243 A2 0 - 4.80983
244 B1 0 - 4.82521
245 A2 0 - 5.00419
246 B1 0 - 5.01837
247 B2 0 - 5.03524
248 A1 0 - 5.0501
249 A1 0 - 5.09876
250 B2 0 - 5.27293
251 A1 0 - 5.47728
252 B2 0 - 5.50922
253 A1 0 - 5.9885
254 B2 0 - 6.33071
255 A2 0 - 6.71779
256 B1 0 - 6.73609
257 A1 0 - 6.80738
258 B2 0 - 6.83228
259 A2 0 - 6.91759
260 B1 0 - 6.95425
261 B2 0 - 7.04099
262 A1 0 - 7.16584
263 A1 0 - 7.25491
264 B2 0 - 7.28554
265 A1 0 - 23.60568
266 A1 0 - 23.9758
267 B2 0 - 23.9769
268 A1 0 - 24.04717
269 B2 0 - 24.11121
270 A1 0 - 24.11505
271 A1 0 - 35.55164
272 A1 0 - 49.94002
273 B2 0 - 50.05226
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19619  
2 C -0.16952  
3 C -0.19619  
4 C -0.18193  
5 C 0.06980  
6 C -0.18193  
7 H 0.24350  
8 N 0.49600  
9 O -0.38423  
10 O -0.38423  
11 H 0.24350  
12 H 0.21476  
13 H 0.21189  
14 H 0.21476  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999157136 - -10.061079872
2 C1 Val(2S) 0.952223347 - -0.197196472
3 C1 Ryd(3S) 0.001139669 - 1.331685819
4 C1 Ryd(4S) 0.000087981 - 1.953949480
5 C1 Ryd(5S) 0.000008220 - 20.215929716
6 C1 Val(2p) 0.992202730 - -0.138944785
7 C1 Ryd(4p) 0.000954589 - 0.492894926
8 C1 Ryd(3p) 0.000299558 - 0.303455945
9 C1 Ryd(5p) 0.000027899 - 2.723547320
10 C1 Val(2p) 1.149829149 - -0.085611074
11 C1 Ryd(4p) 0.006068210 - 1.010144873
12 C1 Ryd(3p) 0.000292920 - 0.353800764
13 C1 Ryd(5p) 0.000086830 - 3.433417235
14 C1 Val(2p) 1.083301865 - -0.079612580
15 C1 Ryd(4p) 0.004933811 - 0.894389999
16 C1 Ryd(3p) 0.000399616 - 0.462409033
17 C1 Ryd(5p) 0.000168000 - 3.397246113
18 C1 Ryd(3d) 0.000324581 - 1.316848666
19 C1 Ryd(4d) 0.000060749 - 2.960857002
20 C1 Ryd(3d) 0.000262618 - 1.379631188
21 C1 Ryd(4d) 0.000112043 - 3.016093132
22 C1 Ryd(3d) 0.000774288 - 2.116696363
23 C1 Ryd(4d) 0.000729712 - 3.559094808
24 C1 Ryd(3d) 0.001161292 - 1.708973286
25 C1 Ryd(4d) 0.000221096 - 3.317977715
26 C1 Ryd(3d) 0.000987364 - 2.169458374
27 C1 Ryd(4d) 0.000370329 - 3.485968856
28 C2 Cor(1S) 1.999152109 - -10.063393514
29 C2 Val(2S) 0.956162569 - -0.200560973
30 C2 Ryd(3S) 0.001341817 - 0.899063519
31 C2 Ryd(4S) 0.000079716 - 2.374897322
32 C2 Ryd(5S) 0.000007869 - 20.348092889
33 C2 Val(2p) 0.958687038 - -0.138422257
34 C2 Ryd(4p) 0.000815161 - 0.491773469
35 C2 Ryd(3p) 0.000252521 - 0.313351121
36 C2 Ryd(5p) 0.000022386 - 2.700885952
37 C2 Val(2p) 1.061038097 - -0.078618008
38 C2 Ryd(4p) 0.004438218 - 0.765130636
39 C2 Ryd(3p) 0.000430850 - 0.492084079
40 C2 Ryd(5p) 0.000193257 - 3.420489600
41 C2 Val(2p) 1.174541751 - -0.085458150
42 C2 Ryd(4p) 0.007001384 - 1.035918728
43 C2 Ryd(3p) 0.000234878 - 0.414750708
44 C2 Ryd(5p) 0.000045010 - 3.451555956
45 C2 Ryd(3d) 0.000181794 - 1.432393307
46 C2 Ryd(4d) 0.000137492 - 3.001763381
47 C2 Ryd(3d) 0.000383306 - 1.319599729
48 C2 Ryd(4d) 0.000031909 - 2.898765788
49 C2 Ryd(3d) 0.000808512 - 2.011558015
50 C2 Ryd(4d) 0.000418084 - 3.466362569
51 C2 Ryd(3d) 0.001385527 - 2.114540973
52 C2 Ryd(4d) 0.000190366 - 3.325641802
53 C2 Ryd(3d) 0.000820993 - 1.812783737
54 C2 Ryd(4d) 0.000722159 - 3.435170970
55 C3 Cor(1S) 1.999157136 - -10.061079872
56 C3 Val(2S) 0.952223347 - -0.197196472
57 C3 Ryd(3S) 0.001139669 - 1.331685821
58 C3 Ryd(4S) 0.000087981 - 1.953948625
59 C3 Ryd(5S) 0.000008220 - 20.215930569
60 C3 Val(2p) 0.992202730 - -0.138944785
61 C3 Ryd(4p) 0.000954589 - 0.492894926
62 C3 Ryd(3p) 0.000299558 - 0.303455944
63 C3 Ryd(5p) 0.000027899 - 2.723547320
64 C3 Val(2p) 1.149829149 - -0.085611074
65 C3 Ryd(4p) 0.006068210 - 1.010144873
66 C3 Ryd(3p) 0.000292920 - 0.353800764
67 C3 Ryd(5p) 0.000086830 - 3.433417235
68 C3 Val(2p) 1.083301865 - -0.079612580
69 C3 Ryd(4p) 0.004933811 - 0.894389999
70 C3 Ryd(3p) 0.000399616 - 0.462409033
71 C3 Ryd(5p) 0.000168000 - 3.397246113
72 C3 Ryd(3d) 0.000324581 - 1.316848666
73 C3 Ryd(4d) 0.000060749 - 2.960857002
74 C3 Ryd(3d) 0.000262618 - 1.379631188
75 C3 Ryd(4d) 0.000112043 - 3.016093132
76 C3 Ryd(3d) 0.000774288 - 2.116696363
77 C3 Ryd(4d) 0.000729712 - 3.559094808
78 C3 Ryd(3d) 0.001161292 - 1.708973286
79 C3 Ryd(4d) 0.000221096 - 3.317977715
80 C3 Ryd(3d) 0.000987364 - 2.169458374
81 C3 Ryd(4d) 0.000370329 - 3.485968856
82 C4 Cor(1S) 1.999032180 - -10.061524696
83 C4 Val(2S) 0.951652337 - -0.196644819
84 C4 Ryd(3S) 0.001554842 - 0.976479345
85 C4 Ryd(4S) 0.000099940 - 1.416486573
86 C4 Ryd(5S) 0.000012531 - 21.281139952
87 C4 Val(2p) 0.950574160 - -0.138804403
88 C4 Ryd(4p) 0.001343787 - 0.495595223
89 C4 Ryd(3p) 0.000401256 - 0.309933376
90 C4 Ryd(5p) 0.000024751 - 2.760645536
91 C4 Val(2p) 1.154362639 - -0.092659809
92 C4 Ryd(4p) 0.005992634 - 0.970677095
93 C4 Ryd(3p) 0.000347702 - 0.437057408
94 C4 Ryd(5p) 0.000123153 - 3.442569143
95 C4 Val(2p) 1.104738748 - -0.086868434
96 C4 Ryd(4p) 0.005459467 - 1.058059956
97 C4 Ryd(3p) 0.000472109 - 0.518411783
98 C4 Ryd(5p) 0.000172451 - 3.404477575
99 C4 Ryd(3d) 0.000452592 - 1.235891870
100 C4 Ryd(4d) 0.000055800 - 3.086555481
101 C4 Ryd(3d) 0.000307403 - 1.270174937
102 C4 Ryd(4d) 0.000151401 - 3.106873279
103 C4 Ryd(3d) 0.000902052 - 2.040314334
104 C4 Ryd(4d) 0.000755006 - 3.663150227
105 C4 Ryd(3d) 0.001517657 - 1.705279757
106 C4 Ryd(4d) 0.000167089 - 3.443610251
107 C4 Ryd(3d) 0.000949436 - 2.124740179
108 C4 Ryd(4d) 0.000308745 - 3.554527968
109 C5 Cor(1S) 1.998757274 - -10.111749990
110 C5 Val(2S) 0.877481307 - -0.188577878
111 C5 Ryd(3S) 0.000626398 - 1.050244794
112 C5 Ryd(4S) 0.000208020 - 1.895588680
113 C5 Ryd(5S) 0.000010092 - 20.169755897
114 C5 Val(2p) 1.072139478 - -0.158487116
115 C5 Ryd(4p) 0.000594337 - 0.564236948
116 C5 Ryd(3p) 0.000375183 - 0.383784787
117 C5 Ryd(5p) 0.000053786 - 2.643757356
118 C5 Val(2p) 1.112874604 - -0.106886070
119 C5 Ryd(4p) 0.007274537 - 1.368587444
120 C5 Ryd(3p) 0.000494033 - 0.405550571
121 C5 Ryd(5p) 0.000152399 - 3.285076343
122 C5 Val(2p) 0.846632964 - -0.088395830
123 C5 Ryd(4p) 0.006619712 - 0.881911714
124 C5 Ryd(3p) 0.000140785 - 0.579086917
125 C5 Ryd(5p) 0.000109530 - 3.372953090
126 C5 Ryd(3d) 0.000365598 - 1.300415330
127 C5 Ryd(4d) 0.000225147 - 3.170149469
128 C5 Ryd(3d) 0.000403632 - 1.296662137
129 C5 Ryd(4d) 0.000088266 - 3.152084408
130 C5 Ryd(3d) 0.000619737 - 2.237200050
131 C5 Ryd(4d) 0.000549380 - 3.837123499
132 C5 Ryd(3d) 0.001361526 - 2.035945676
133 C5 Ryd(4d) 0.000313389 - 3.325605108
134 C5 Ryd(3d) 0.001055916 - 1.734735773
135 C5 Ryd(4d) 0.000677391 - 3.697741959
136 C6 Cor(1S) 1.999032180 - -10.061524696
137 C6 Val(2S) 0.951652337 - -0.196644819
138 C6 Ryd(3S) 0.001554842 - 0.976479326
139 C6 Ryd(4S) 0.000099940 - 1.416484978
140 C6 Ryd(5S) 0.000012531 - 21.281141566
141 C6 Val(2p) 0.950574160 - -0.138804403
142 C6 Ryd(4p) 0.001343787 - 0.495595223
143 C6 Ryd(3p) 0.000401256 - 0.309933376
144 C6 Ryd(5p) 0.000024751 - 2.760645536
145 C6 Val(2p) 1.154362639 - -0.092659809
146 C6 Ryd(4p) 0.005992634 - 0.970677095
147 C6 Ryd(3p) 0.000347702 - 0.437057406
148 C6 Ryd(5p) 0.000123153 - 3.442569144
149 C6 Val(2p) 1.104738748 - -0.086868434
150 C6 Ryd(4p) 0.005459467 - 1.058059956
151 C6 Ryd(3p) 0.000472109 - 0.518411782
152 C6 Ryd(5p) 0.000172451 - 3.404477575
153 C6 Ryd(3d) 0.000452592 - 1.235891870
154 C6 Ryd(4d) 0.000055800 - 3.086555481
155 C6 Ryd(3d) 0.000307403 - 1.270174937
156 C6 Ryd(4d) 0.000151401 - 3.106873279
157 C6 Ryd(3d) 0.000902052 - 2.040314334
158 C6 Ryd(4d) 0.000755006 - 3.663150227
159 C6 Ryd(3d) 0.001517657 - 1.705279757
160 C6 Ryd(4d) 0.000167089 - 3.443610251
161 C6 Ryd(3d) 0.000949436 - 2.124740179
162 C6 Ryd(4d) 0.000308745 - 3.554527968
163 H7 Val(1S) 0.754732247 - 0.038794675
164 H7 Ryd(2S) 0.000974872 - 1.225298341
165 H7 Ryd(3S) 0.000158268 - 1.715689017
166 H7 Ryd(2p) 0.000167019 - 1.937664860
167 H7 Ryd(2p) 0.000284914 - 2.800658757
168 H7 Ryd(2p) 0.000182648 - 2.703935265
169 N8 Cor(1S) 1.999442682 - -14.414373082
170 N8 Val(2S) 1.091839327 - -0.536821476
171 N8 Ryd(4S) 0.004439398 - 1.257822502
172 N8 Ryd(3S) 0.000465721 - 0.916433636
173 N8 Ryd(5S) 0.000009867 - 35.278508543
174 N8 Val(2p) 1.157287743 - -0.328641205
175 N8 Ryd(4p) 0.001532528 - 0.665593368
176 N8 Ryd(3p) 0.000330435 - 0.549591944
177 N8 Ryd(5p) 0.000039703 - 3.644146129
178 N8 Val(2p) 1.000733572 - -0.277127467
179 N8 Ryd(4p) 0.018117909 - 1.128664697
180 N8 Ryd(3p) 0.000217905 - 0.594855523
181 N8 Ryd(5p) 0.000043478 - 4.509448044
182 N8 Val(2p) 1.202124203 - -0.311780477
183 N8 Ryd(4p) 0.010661838 - 0.947276661
184 N8 Ryd(3p) 0.001201565 - 0.639540895
185 N8 Ryd(5p) 0.000053728 - 4.306909218
186 N8 Ryd(3d) 0.004636144 - 1.871163173
187 N8 Ryd(4d) 0.000011569 - 4.433658596
188 N8 Ryd(3d) 0.001044288 - 1.746944616
189 N8 Ryd(4d) 0.000006721 - 4.446057720
190 N8 Ryd(3d) 0.003859308 - 2.497471930
191 N8 Ryd(4d) 0.000223323 - 5.069281878
192 N8 Ryd(3d) 0.002740353 - 2.247964110
193 N8 Ryd(4d) 0.000116401 - 4.732319423
194 N8 Ryd(3d) 0.002734853 - 2.151708438
195 N8 Ryd(4d) 0.000081204 - 4.836611686
196 O9 Cor(1S) 1.999793857 - -18.953036019
197 O9 Val(2S) 1.748302969 - -0.912619930
198 O9 Ryd(3S) 0.001482802 - 1.414431907
199 O9 Ryd(4S) 0.000159175 - 1.968401280
200 O9 Ryd(5S) 0.000000253 - 49.369536176
201 O9 Val(2p) 1.446312850 - -0.291624940
202 O9 Ryd(3p) 0.001554851 - 0.565530729
203 O9 Ryd(4p) 0.000195811 - 0.839514551
204 O9 Ryd(5p) 0.000003058 - 4.939100651
205 O9 Val(2p) 1.403386582 - -0.279185576
206 O9 Ryd(3p) 0.002265788 - 0.678381496
207 O9 Ryd(4p) 0.000159077 - 0.979574289
208 O9 Ryd(5p) 0.000074226 - 5.342311741
209 O9 Val(2p) 1.764826267 - -0.298002119
210 O9 Ryd(3p) 0.002383557 - 0.739942651
211 O9 Ryd(4p) 0.000157826 - 0.907337666
212 O9 Ryd(5p) 0.000016872 - 5.188576526
213 O9 Ryd(3d) 0.002747087 - 1.815160613
214 O9 Ryd(4d) 0.000022935 - 6.825798096
215 O9 Ryd(3d) 0.001304008 - 1.645577947
216 O9 Ryd(4d) 0.000017114 - 6.690681948
217 O9 Ryd(3d) 0.003604966 - 2.085762713
218 O9 Ryd(4d) 0.000022884 - 7.003905056
219 O9 Ryd(3d) 0.002956528 - 1.991511357
220 O9 Ryd(4d) 0.000031940 - 6.919845643
221 O9 Ryd(3d) 0.002420695 - 1.850521702
222 O9 Ryd(4d) 0.000027077 - 6.868551456
223 O10 Cor(1S) 1.999793857 - -18.953036019
224 O10 Val(2S) 1.748302969 - -0.912619930
225 O10 Ryd(3S) 0.001482802 - 1.414431907
226 O10 Ryd(4S) 0.000159175 - 1.968401279
227 O10 Ryd(5S) 0.000000253 - 49.369536176
228 O10 Val(2p) 1.446312850 - -0.291624940
229 O10 Ryd(3p) 0.001554851 - 0.565530729
230 O10 Ryd(4p) 0.000195811 - 0.839514551
231 O10 Ryd(5p) 0.000003058 - 4.939100651
232 O10 Val(2p) 1.403386582 - -0.279185576
233 O10 Ryd(3p) 0.002265788 - 0.678381496
234 O10 Ryd(4p) 0.000159077 - 0.979574289
235 O10 Ryd(5p) 0.000074226 - 5.342311741
236 O10 Val(2p) 1.764826267 - -0.298002119
237 O10 Ryd(3p) 0.002383557 - 0.739942651
238 O10 Ryd(4p) 0.000157826 - 0.907337666
239 O10 Ryd(5p) 0.000016872 - 5.188576526
240 O10 Ryd(3d) 0.002747087 - 1.815160613
241 O10 Ryd(4d) 0.000022935 - 6.825798096
242 O10 Ryd(3d) 0.001304008 - 1.645577947
243 O10 Ryd(4d) 0.000017114 - 6.690681948
244 O10 Ryd(3d) 0.003604966 - 2.085762713
245 O10 Ryd(4d) 0.000022884 - 7.003905056
246 O10 Ryd(3d) 0.002956528 - 1.991511357
247 O10 Ryd(4d) 0.000031940 - 6.919845643
248 O10 Ryd(3d) 0.002420695 - 1.850521702
249 O10 Ryd(4d) 0.000027077 - 6.868551456
250 H11 Val(1S) 0.754732247 - 0.038794675
251 H11 Ryd(2S) 0.000974872 - 1.225298341
252 H11 Ryd(3S) 0.000158268 - 1.715689017
253 H11 Ryd(2p) 0.000167019 - 1.937664860
254 H11 Ryd(2p) 0.000284914 - 2.800658757
255 H11 Ryd(2p) 0.000182648 - 2.703935265
256 H12 Val(1S) 0.784010459 - 0.025966995
257 H12 Ryd(2S) 0.000429065 - 1.014035091
258 H12 Ryd(3S) 0.000153522 - 2.014099246
259 H12 Ryd(2p) 0.000198134 - 1.892912897
260 H12 Ryd(2p) 0.000314524 - 2.783562969
261 H12 Ryd(2p) 0.000129392 - 2.629694643
262 H13 Val(1S) 0.786860441 - 0.024014421
263 H13 Ryd(2S) 0.000437612 - 1.009570286
264 H13 Ryd(3S) 0.000150112 - 1.985910174
265 H13 Ryd(2p) 0.000196265 - 1.890997586
266 H13 Ryd(2p) 0.000048909 - 2.528069021
267 H13 Ryd(2p) 0.000414523 - 2.869114786
268 H14 Val(1S) 0.784010459 - 0.025966995
269 H14 Ryd(2S) 0.000429065 - 1.014035090
270 H14 Ryd(3S) 0.000153522 - 2.014099246
271 H14 Ryd(2p) 0.000198134 - 1.892912897
272 H14 Ryd(2p) 0.000314524 - 2.783562969
273 H14 Ryd(2p) 0.000129392 - 2.629694643

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.999193088 - -0.094368321
2 BD(1)C2(C1) 2s(35.68%)p1.80(64.21%)d0.00(0.11%) 0.996662754 - -0.093136114
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993031440 - -0.139476979
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.959466156 - -0.138993561
5 BD(1)C1(C6) 1s(35.41%)p1.82(64.48%)d0.00(0.11%) 0.984948740 - -0.088870826
6 BD(1)C6(C1) 6s(36.15%)p1.76(63.75%)d0.00(0.11%) 1.005831366 - -0.095637193
7 BD(1)C1(H14) 1s(28.71%)p2.48(71.25%)d0.00(0.04%) 1.208484718 - -0.160607134
8 BD(1)H14(C1) 14s(99.96%)p0.00(0.04%) 0.784354489 - 0.027941716
9 BD(1)C2(C3) 2s(35.68%)p1.80(64.21%)d0.00(0.11%) 0.996662754 - -0.093136114
10 BD(1)C3(C2) 3s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.999193088 - -0.094368321
11 BD(1)C2(H13) 2s(28.52%)p2.50(71.43%)d0.00(0.05%) 1.205828285 - -0.160258208
12 BD(1)H13(C2) 13s(99.96%)p0.00(0.04%) 0.787216559 - 0.026014658
13 BD(1)C3(C4) 3s(35.41%)p1.82(64.48%)d0.00(0.11%) 0.984948740 - -0.088870826
14 BD(1)C4(C3) 4s(36.15%)p1.76(63.75%)d0.00(0.11%) 1.005831366 - -0.095637193
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993051851 - -0.139648668
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.951307779 - -0.138995578
17 BD(1)C3(H12) 3s(28.71%)p2.48(71.25%)d0.00(0.04%) 1.208484718 - -0.160607134
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.784354489 - 0.027941716
19 BD(1)C4(C5) 4s(34.31%)p1.91(65.54%)d0.00(0.15%) 0.977593389 - -0.091970533
20 BD(1)C5(C4) 5s(38.15%)p1.62(61.78%)d0.00(0.07%) 1.020003009 - -0.115669781
21 BD(1)C4(H11) 4s(29.40%)p2.40(70.56%)d0.00(0.04%) 1.233943275 - -0.170773875
22 BD(1)H11(C4) 11s(99.95%)p0.00(0.05%) 0.755100453 - 0.041438324
23 BD(1)C5(C6) 5s(38.15%)p1.62(61.78%)d0.00(0.07%) 1.020003009 - -0.115669781
24 BD(1)C6(C5) 6s(34.31%)p1.91(65.54%)d0.00(0.15%) 0.977593389 - -0.091970533
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.072354104 - -0.158668414
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.951231250 - -0.138324386
27 BD(1)C5(N8) 5s(23.57%)p3.24(76.33%)d0.00(0.11%) 0.800094372 - -0.133224859
28 BD(1)N8(C5) 8s(35.99%)p1.78(63.95%)d0.00(0.06%) 1.292948416 - -0.430033326
29 BD(1)C6(H7) 6s(29.40%)p2.40(70.56%)d0.00(0.04%) 1.233943275 - -0.170773875
30 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.755100453 - 0.041438324
31 BD(1)N8(O9) 8s(31.92%)p2.13(67.99%)d0.00(0.09%) 1.006240784 - -0.341092061
32 BD(1)O9(N8) 9s(24.90%)p3.00(74.67%)d0.02(0.42%) 1.045706557 - -0.354588661
33 BD(1)N8(O10) 8s(31.92%)p2.13(67.99%)d0.00(0.09%) 1.006240784 - -0.341092061
34 BD(1)O10(N8) 10s(24.90%)p3.00(74.67%)d0.02(0.42%) 1.045706557 - -0.354588661
35 BD(2)N8(O10) 8s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.156764612 - -0.326003915
36 BD(2)O10(N8) 10s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.450100535 - -0.292181193
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999159674 - -10.061296029
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999154545 - -10.063645967
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999159674 - -10.061296029
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999034079 - -10.061808037
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998762511 - -10.112000472
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999034079 - -10.061808037
43 CR(1)N8 s(100.00%) 1.999443264 - -14.414111821
44 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999792664 - -18.954054673
45 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999792664 - -18.954054673
46 LP(1)O9 s(74.97%)p0.33(25.00%)d0.00(0.03%) 1.981511266 - -0.815747657
47 LP(2)O9 s(0.13%)p99.99(99.68%)d1.43(0.19%) 1.900575100 - -0.308396162
48 LP(3)O9 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.450423210 - -0.293362801
49 LP(1)O10 s(74.97%)p0.33(25.00%)d0.00(0.03%) 1.981511266 - -0.815747657
50 LP(2)O10 s(0.13%)p99.99(99.68%)d1.43(0.19%) 1.900575100 - -0.308396162
51 RY*(1)C1 s(0.42%)p99.99(88.15%)d26.95(11.43%) 0.006267605 - 1.260197410
52 RY*(2)C1 s(0.39%)p99.99(99.34%)d0.69(0.27%) 0.002131367 - 1.307503799
53 RY*(3)C1 s(0.00%)p1.00(76.82%)d0.30(23.18%) 0.000810999 - 0.481094866
54 RY*(4)C1 s(18.18%)p2.11(38.42%)d2.39(43.40%) 0.000689017 - 1.461772386
55 RY*(5)C1 s(34.65%)p0.55(19.18%)d1.33(46.17%) 0.000571244 - 2.014590096
56 RY*(6)C1 s(0.00%)p1.00(1.64%)d60.00(98.36%) 0.000333050 - 2.755371035
57 RY*(7)C1 s(41.03%)p0.46(18.98%)d0.97(40.00%) 0.000169518 - 2.457110105
58 RY*(8)C1 s(43.43%)p0.05(1.98%)d1.26(54.59%) 0.000121921 - 1.996607113
59 RY*(9)C1 s(13.28%)p0.94(12.53%)d5.59(74.19%) 0.000092775 - 1.938080623
60 RY*(10)C1 s(0.00%)p1.00(25.67%)d2.90(74.33%) 0.000069024 - 1.251724423
61 RY*(11)C1 s(3.25%)p17.18(55.80%)d12.61(40.95%) 0.000046918 - 2.675422890
62 RY*(12)C1 s(16.36%)p4.76(77.81%)d0.36(5.84%) 0.000027299 - 2.620979574
63 RY*(13)C1 s(13.80%)p5.84(80.61%)d0.41(5.59%) 0.000010948 - 2.869226197
64 RY*(14)C1 s(0.00%)p1.00(2.58%)d37.81(97.42%) 0.000000024 - 3.257669221
65 RY*(15)C1 s(85.81%)p0.12(10.38%)d0.04(3.81%) 0.000002900 - 17.660817062
66 RY*(16)C1 s(0.72%)p42.22(30.27%)d96.26(69.01%) 0.000008415 - 2.729728539
67 RY*(17)C1 s(0.00%)p1.00(93.74%)d0.07(6.26%) 0.000000000 - 2.729158178
68 RY*(18)C1 s(26.54%)p0.47(12.36%)d2.30(61.09%) 0.000005981 - 3.300799219
69 RY*(19)C1 s(1.15%)p32.07(36.98%)d53.66(61.87%) 0.000005526 - 1.961655308
70 RY*(20)C1 s(1.12%)p15.52(17.36%)d72.89(81.52%) 0.000003184 - 3.138294426
71 RY*(21)C1 s(0.00%)p1.00(89.53%)d0.12(10.47%) 0.000000017 - 0.480388506
72 RY*(22)C1 s(0.00%)p1.00(10.06%)d8.94(89.94%) 0.000000213 - 1.238454144
73 RY*(1)C2 s(1.26%)p72.00(90.81%)d6.28(7.93%) 0.006360653 - 1.224260083
74 RY*(2)C2 s(0.00%)p1.00(99.11%)d0.01(0.89%) 0.002222385 - 1.317040440
75 RY*(3)C2 s(43.44%)p0.04(1.93%)d1.26(54.63%) 0.001021181 - 1.584713621
76 RY*(4)C2 s(0.00%)p1.00(47.22%)d1.12(52.78%) 0.000704842 - 1.372988174
77 RY*(5)C2 s(0.00%)p1.00(73.65%)d0.36(26.35%) 0.000670051 - 0.467233034
78 RY*(6)C2 s(0.00%)p1.00(0.57%)d99.99(99.43%) 0.000369622 - 2.936184163
79 RY*(7)C2 s(47.85%)p0.40(19.21%)d0.69(32.93%) 0.000161392 - 2.713759034
80 RY*(8)C2 s(42.51%)p0.11(4.74%)d1.24(52.75%) 0.000116497 - 1.229718013
81 RY*(9)C2 s(0.00%)p1.00(54.25%)d0.84(45.75%) 0.000041965 - 3.125131770
82 RY*(10)C2 s(15.00%)p1.72(25.84%)d3.94(59.16%) 0.000031418 - 2.225542593
83 RY*(11)C2 s(0.00%)p1.00(53.17%)d0.88(46.83%) 0.000015389 - 1.875431319
84 RY*(12)C2 s(16.81%)p3.01(50.57%)d1.94(32.62%) 0.000017118 - 3.374449992
85 RY*(13)C2 s(0.00%)p1.00(99.32%)d0.01(0.68%) 0.000000046 - 0.364293948
86 RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000005605 - 1.478718364
87 RY*(15)C2 s(0.00%)p1.00(24.32%)d3.11(75.68%) 0.000000007 - 1.175001949
88 RY*(16)C2 s(0.00%)p1.00(2.56%)d38.12(97.44%) 0.000000020 - 2.988833870
89 RY*(17)C2 s(0.00%)p1.00(99.62%)d0.00(0.38%) 0.000000100 - 2.748838725
90 RY*(18)C2 s(0.00%)p1.00(46.33%)d1.16(53.67%) 0.000007255 - 2.449263896
91 RY*(19)C2 s(92.84%)p0.01(1.19%)d0.06(5.97%) 0.000001896 - 19.133330393
92 RY*(20)C2 s(6.17%)p0.14(0.85%)d15.06(92.98%) 0.000000193 - 3.321798531
93 RY*(21)C2 s(9.31%)p5.70(53.04%)d4.05(37.65%) 0.000001526 - 1.559787169
94 RY*(22)C2 s(24.92%)p2.08(51.88%)d0.93(23.20%) 0.000001117 - 2.842972234
95 RY*(1)C3 s(0.42%)p99.99(88.15%)d26.95(11.43%) 0.006267605 - 1.260197410
96 RY*(2)C3 s(0.39%)p99.99(99.34%)d0.69(0.27%) 0.002131367 - 1.307503800
97 RY*(3)C3 s(0.00%)p1.00(77.95%)d0.28(22.05%) 0.000782465 - 0.431869651
98 RY*(4)C3 s(18.18%)p2.11(38.42%)d2.39(43.40%) 0.000689017 - 1.461772390
99 RY*(5)C3 s(34.65%)p0.55(19.18%)d1.33(46.17%) 0.000571244 - 2.014590085
100 RY*(6)C3 s(0.00%)p1.00(0.72%)d99.99(99.28%) 0.000341180 - 2.804665896
101 RY*(7)C3 s(41.03%)p0.46(18.98%)d0.97(40.00%) 0.000169518 - 2.457110106
102 RY*(8)C3 s(43.43%)p0.05(1.98%)d1.26(54.59%) 0.000121921 - 1.996606749
103 RY*(9)C3 s(13.28%)p0.94(12.53%)d5.59(74.19%) 0.000092775 - 1.938080269
104 RY*(10)C3 s(0.00%)p1.00(25.46%)d2.93(74.54%) 0.000069017 - 1.252102389
105 RY*(11)C3 s(3.25%)p17.18(55.80%)d12.61(40.95%) 0.000046918 - 2.675423018
106 RY*(12)C3 s(16.36%)p4.76(77.81%)d0.36(5.84%) 0.000027299 - 2.620980296
107 RY*(13)C3 s(13.80%)p5.84(80.61%)d0.41(5.59%) 0.000010949 - 2.869212845
108 RY*(14)C3 s(0.00%)p1.00(3.20%)d30.25(96.80%) 0.000000027 - 3.229483985
109 RY*(15)C3 s(85.81%)p0.12(10.39%)d0.04(3.81%) 0.000002900 - 17.661009639
110 RY*(16)C3 s(0.72%)p42.23(30.27%)d96.30(69.02%) 0.000008414 - 2.729796319
111 RY*(17)C3 s(0.00%)p1.00(93.96%)d0.06(6.04%) 0.000000000 - 2.728352822
112 RY*(18)C3 s(26.54%)p0.47(12.37%)d2.30(61.09%) 0.000005980 - 3.300517923
113 RY*(19)C3 s(1.15%)p32.09(36.98%)d53.69(61.87%) 0.000005528 - 1.961549791
114 RY*(20)C3 s(1.12%)p15.52(17.36%)d72.91(81.52%) 0.000003184 - 3.138434107
115 RY*(21)C3 s(0.00%)p1.00(88.45%)d0.13(11.55%) 0.000000020 - 0.531767733
116 RY*(22)C3 s(0.00%)p1.00(10.30%)d8.71(89.70%) 0.000000207 - 1.215789586
117 RY*(1)C4 s(1.00%)p89.92(90.34%)d8.62(8.66%) 0.006726921 - 1.243578470
118 RY*(2)C4 s(0.27%)p99.99(96.71%)d11.07(3.02%) 0.003210341 - 1.010876746
119 RY*(3)C4 s(0.00%)p1.00(85.26%)d0.17(14.74%) 0.001479804 - 0.414251950
120 RY*(4)C4 s(47.48%)p0.09(4.34%)d1.01(48.18%) 0.000876914 - 1.687407470
121 RY*(5)C4 s(2.37%)p25.41(60.17%)d15.82(37.46%) 0.000535189 - 1.705258386
122 RY*(6)C4 s(0.00%)p1.00(1.23%)d80.56(98.77%) 0.000405037 - 2.626424063
123 RY*(7)C4 s(9.62%)p6.38(61.38%)d3.01(29.00%) 0.000319639 - 2.279482954
124 RY*(8)C4 s(37.01%)p0.69(25.38%)d1.02(37.61%) 0.000179576 - 1.603805722
125 RY*(9)C4 s(2.91%)p2.75(8.00%)d30.63(89.09%) 0.000147336 - 1.860596278
126 RY*(10)C4 s(39.40%)p1.18(46.39%)d0.36(14.22%) 0.000090153 - 2.628845519
127 RY*(11)C4 s(0.00%)p1.00(4.24%)d22.59(95.76%) 0.000076751 - 1.167885855
128 RY*(12)C4 s(18.92%)p2.07(39.15%)d2.22(41.93%) 0.000071508 - 2.635247129
129 RY*(13)C4 s(0.00%)p1.00(90.52%)d0.10(9.48%) 0.000041780 - 0.832679057
130 RY*(14)C4 s(13.95%)p1.50(20.98%)d4.67(65.07%) 0.000032426 - 2.215286679
131 RY*(15)C4 s(0.00%)p1.00(95.38%)d0.05(4.62%) 0.000000000 - 2.686012460
132 RY*(16)C4 s(0.00%)p1.00(14.16%)d6.06(85.84%) -0.000000000 - 1.535179370
133 RY*(17)C4 s(80.36%)p0.06(4.52%)d0.19(15.12%) 0.000002154 - 17.390306905
134 RY*(18)C4 s(16.34%)p1.10(17.90%)d4.03(65.76%) 0.000008452 - 2.769525109
135 RY*(19)C4 s(17.14%)p2.55(43.69%)d2.29(39.17%) 0.000006878 - 4.409864616
136 RY*(20)C4 s(0.34%)p12.36(4.25%)d99.99(95.40%) 0.000004274 - 3.375225607
137 RY*(21)C4 s(13.03%)p5.91(76.94%)d0.77(10.03%) 0.000006848 - 3.204165836
138 RY*(22)C4 s(0.00%)p1.00(9.25%)d9.81(90.75%) -0.000000000 - 3.003428121
139 RY*(1)C5 s(0.00%)p1.00(99.03%)d0.01(0.97%) 0.007109123 - 1.466388115
140 RY*(2)C5 s(0.80%)p99.99(89.70%)d11.83(9.50%) 0.006818104 - 1.019543231
141 RY*(3)C5 s(73.55%)p0.07(5.26%)d0.29(21.19%) 0.000785136 - 1.552282726
142 RY*(4)C5 s(0.00%)p1.00(39.77%)d1.51(60.23%) 0.000748354 - 2.537391081
143 RY*(5)C5 s(0.00%)p1.00(78.65%)d0.27(21.35%) 0.000647343 - 1.053335417
144 RY*(6)C5 s(5.67%)p1.05(5.95%)d15.58(88.37%) 0.000625281 - 2.072551555
145 RY*(7)C5 s(0.00%)p1.00(26.94%)d2.71(73.06%) 0.000601137 - 1.430248655
146 RY*(8)C5 s(0.00%)p1.00(14.35%)d5.97(85.65%) 0.000535466 - 1.889482884
147 RY*(9)C5 s(0.00%)p1.00(34.86%)d1.87(65.14%) 0.000425208 - 1.616103358
148 RY*(10)C5 s(2.40%)p8.98(21.56%)d31.65(76.04%) 0.000159310 - 2.575953860
149 RY*(11)C5 s(45.16%)p0.30(13.58%)d0.91(41.26%) 0.000148390 - 2.314500292
150 RY*(12)C5 s(25.45%)p1.48(37.64%)d1.45(36.91%) 0.000099062 - 2.164104333
151 RY*(13)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000107376 - 1.951255067
152 RY*(14)C5 s(27.56%)p1.81(49.94%)d0.82(22.50%) 0.000069917 - 2.956899094
153 RY*(15)C5 s(0.00%)p1.00(94.36%)d0.06(5.64%) 0.000066157 - 2.861851858
154 RY*(16)C5 s(0.00%)p1.00(32.02%)d2.12(67.98%) 0.000021493 - 2.643969307
155 RY*(17)C5 s(15.09%)p3.18(47.96%)d2.45(36.95%) 0.000003788 - 2.734786507
156 RY*(18)C5 s(0.00%)p1.00(98.75%)d0.01(1.25%) 0.000000000 - 2.710469629
157 RY*(19)C5 s(98.65%)p0.00(0.38%)d0.01(0.97%) 0.000006958 - 18.550799558
158 RY*(20)C5 s(5.80%)p4.84(28.10%)d11.39(66.09%) 0.000009811 - 2.790937764
159 RY*(21)C5 s(0.00%)p1.00(70.82%)d0.41(29.18%) -0.000000000 - 0.735824870
160 RY*(22)C5 s(0.00%)p1.00(10.50%)d8.52(89.50%) -0.000000000 - 2.740655210
161 RY*(1)C6 s(1.00%)p89.92(90.34%)d8.62(8.66%) 0.006726921 - 1.243578470
162 RY*(2)C6 s(0.27%)p99.99(96.71%)d11.07(3.02%) 0.003210341 - 1.010876746
163 RY*(3)C6 s(0.00%)p1.00(85.30%)d0.17(14.70%) 0.001546293 - 0.450828160
164 RY*(4)C6 s(47.48%)p0.09(4.34%)d1.01(48.18%) 0.000876914 - 1.687407441
165 RY*(5)C6 s(2.37%)p25.41(60.17%)d15.82(37.46%) 0.000535189 - 1.705258408
166 RY*(6)C6 s(0.00%)p1.00(1.04%)d95.58(98.96%) 0.000415362 - 2.567600038
167 RY*(7)C6 s(9.62%)p6.38(61.38%)d3.01(29.00%) 0.000319639 - 2.279482902
168 RY*(8)C6 s(37.01%)p0.69(25.38%)d1.02(37.61%) 0.000179576 - 1.603805529
169 RY*(9)C6 s(2.91%)p2.75(8.00%)d30.63(89.09%) 0.000147336 - 1.860596319
170 RY*(10)C6 s(39.40%)p1.18(46.39%)d0.36(14.22%) 0.000090153 - 2.628842184
171 RY*(11)C6 s(0.00%)p1.00(4.04%)d23.77(95.96%) 0.000076159 - 1.189534047
172 RY*(12)C6 s(18.92%)p2.07(39.15%)d2.22(41.93%) 0.000071508 - 2.635249033
173 RY*(13)C6 s(0.00%)p1.00(90.89%)d0.10(9.11%) 0.000042086 - 0.832607487
174 RY*(14)C6 s(13.95%)p1.50(20.98%)d4.67(65.07%) 0.000032426 - 2.215286034
175 RY*(15)C6 s(0.00%)p1.00(97.68%)d0.02(2.32%) 0.000000000 - 2.677402458
176 RY*(16)C6 s(0.00%)p1.00(14.47%)d5.91(85.53%) -0.000000000 - 1.583759886
177 RY*(17)C6 s(80.36%)p0.06(4.52%)d0.19(15.12%) 0.000002154 - 17.390307074
178 RY*(18)C6 s(16.34%)p1.10(17.90%)d4.03(65.76%) 0.000008452 - 2.769525786
179 RY*(19)C6 s(17.14%)p2.55(43.69%)d2.29(39.17%) 0.000006878 - 4.409866213
180 RY*(20)C6 s(0.34%)p12.36(4.25%)d99.99(95.40%) 0.000004274 - 3.375225588
181 RY*(21)C6 s(13.03%)p5.91(76.94%)d0.77(10.03%) 0.000006848 - 3.204165699
182 RY*(22)C6 s(0.00%)p1.00(6.64%)d14.05(93.36%) 0.000000000 - 2.963457608
183 RY*(1)H7 s(99.39%)p0.01(0.61%) 0.000981987 - 1.265754363
184 RY*(2)H7 s(87.94%)p0.14(12.06%) 0.000175261 - 1.979216125
185 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000167019 - 1.937664860
186 RY*(4)H7 s(11.81%)p7.47(88.19%) 0.000038980 - 2.559302457
187 RY*(5)H7 s(0.91%)p99.99(99.09%) 0.000036267 - 2.638664787
188 RY*(1)N8 s(0.00%)p1.00(98.27%)d0.02(1.73%) 0.016964568 - 1.130612183
189 RY*(2)N8 s(6.82%)p8.94(60.96%)d4.72(32.22%) 0.009572613 - 1.243607825
190 RY*(3)N8 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.006735298 - 1.816611436
191 RY*(4)N8 s(21.02%)p1.62(34.15%)d2.13(44.83%) 0.003527896 - 1.782290515
192 RY*(5)N8 s(0.00%)p1.00(2.62%)d37.13(97.38%) 0.003169792 - 2.392154154
193 RY*(6)N8 s(0.00%)p1.00(32.14%)d2.11(67.86%) 0.001347722 - 1.273878895
194 RY*(7)N8 s(16.74%)p0.73(12.18%)d4.25(71.08%) 0.000509227 - 1.772151938
195 RY*(8)N8 s(63.26%)p0.26(16.53%)d0.32(20.21%) 0.000164218 - 1.616744825
196 RY*(9)N8 s(0.00%)p1.00(18.32%)d4.46(81.68%) 0.000148659 - 4.573817832
197 RY*(10)N8 s(0.00%)p1.00(83.47%)d0.20(16.53%) 0.000090060 - 1.819836691
198 RY*(11)N8 s(0.00%)p1.00(68.35%)d0.46(31.65%) 0.000032891 - 0.967288829
199 RY*(12)N8 s(32.67%)p1.25(40.76%)d0.81(26.57%) 0.000041236 - 1.983520667
200 RY*(13)N8 s(31.09%)p1.30(40.53%)d0.91(28.38%) 0.000021354 - 1.829822177
201 RY*(14)N8 s(17.92%)p3.28(58.76%)d1.30(23.31%) 0.000019775 - 3.739236389
202 RY*(15)N8 s(0.00%)p1.00(99.70%)d0.00(0.30%) -0.000000000 - 3.714925707
203 RY*(16)N8 s(0.00%)p1.00(0.02%)d99.99(99.98%) -0.000000000 - 4.519607054
204 RY*(17)N8 s(98.10%)p0.00(0.15%)d0.02(1.76%) 0.000000104 - 34.385922236
205 RY*(18)N8 s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.000000000 - 0.579559058
206 RY*(19)N8 s(0.00%)p1.00(97.43%)d0.03(2.57%) 0.000001477 - 3.869204764
207 RY*(20)N8 s(0.92%)p9.49(8.76%)d97.83(90.31%) 0.000000810 - 4.679930909
208 RY*(21)N8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000008609 - 4.482647278
209 RY*(22)N8 s(11.64%)p2.33(27.17%)d5.26(61.19%) 0.000001596 - 4.282190845
210 RY*(1)O9 s(13.30%)p6.33(84.16%)d0.19(2.54%) 0.003242900 - 0.826497237
211 RY*(2)O9 s(0.00%)p1.00(95.44%)d0.05(4.56%) 0.001616282 - 0.840976378
212 RY*(3)O9 s(35.35%)p1.30(45.86%)d0.53(18.79%) 0.000680798 - 1.019077007
213 RY*(4)O9 s(58.17%)p0.42(24.33%)d0.30(17.50%) 0.000207205 - 2.022462246
214 RY*(5)O9 s(3.71%)p13.01(48.22%)d12.97(48.07%) 0.000153271 - 1.449094362
215 RY*(6)O9 s(0.00%)p1.00(2.71%)d35.85(97.29%) 0.000097487 - 1.547033201
216 RY*(7)O9 s(5.16%)p13.43(69.25%)d4.96(25.59%) 0.000105766 - 1.359997733
217 RY*(8)O9 s(16.05%)p2.01(32.18%)d3.23(51.77%) 0.000053304 - 2.878003973
218 RY*(9)O9 s(0.00%)p1.00(94.20%)d0.06(5.80%) 0.000020697 - 0.913003547
219 RY*(10)O9 s(16.39%)p4.73(77.59%)d0.37(6.02%) 0.000011543 - 4.830480895
220 RY*(11)O9 s(8.57%)p9.67(82.86%)d1.00(8.58%) 0.000010020 - 1.005788913
221 RY*(12)O9 s(5.19%)p3.12(16.21%)d15.15(78.60%) 0.000012701 - 1.933284225
222 RY*(13)O9 s(0.00%)p1.00(2.96%)d32.75(97.04%) 0.000000016 - 1.882202198
223 RY*(14)O9 s(0.00%)p1.00(3.73%)d25.81(96.27%) 0.000000005 - 6.574070407
224 RY*(15)O9 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000006 - 4.948754052
225 RY*(16)O9 s(0.00%)p1.00(1.26%)d78.09(98.74%) 0.000000011 - 6.617062612
226 RY*(17)O9 s(99.83%)p0.00(0.15%)d0.00(0.02%) 0.000000015 - 49.400135489
227 RY*(18)O9 s(1.06%)p1.87(1.97%)d91.77(96.97%) 0.000002136 - 6.697975152
228 RY*(19)O9 s(2.92%)p31.89(93.11%)d1.36(3.97%) 0.000001290 - 4.951550746
229 RY*(20)O9 s(0.39%)p3.64(1.43%)d99.99(98.18%) 0.000000088 - 6.801175442
230 RY*(21)O9 s(29.37%)p0.73(21.59%)d1.67(49.04%) 0.000006529 - 1.654998624
231 RY*(22)O9 s(4.54%)p0.39(1.75%)d20.64(93.71%) 0.000000186 - 6.468013123
232 RY*(1)O10 s(13.30%)p6.33(84.16%)d0.19(2.54%) 0.003242900 - 0.826497237
233 RY*(2)O10 s(0.00%)p1.00(95.46%)d0.05(4.54%) 0.001938889 - 0.842009744
234 RY*(3)O10 s(35.35%)p1.30(45.86%)d0.53(18.79%) 0.000680798 - 1.019077007
235 RY*(4)O10 s(58.17%)p0.42(24.33%)d0.30(17.50%) 0.000207205 - 2.022462247
236 RY*(5)O10 s(3.71%)p13.01(48.22%)d12.97(48.07%) 0.000153271 - 1.449094362
237 RY*(6)O10 s(0.00%)p1.00(2.71%)d35.92(97.29%) 0.000097520 - 1.546912929
238 RY*(7)O10 s(5.16%)p13.43(69.25%)d4.96(25.59%) 0.000105766 - 1.359997733
239 RY*(8)O10 s(16.05%)p2.01(32.18%)d3.23(51.77%) 0.000053304 - 2.878003970
240 RY*(9)O10 s(0.00%)p1.00(94.20%)d0.06(5.80%) 0.000020732 - 0.910945642
241 RY*(10)O10 s(13.06%)p6.01(78.51%)d0.64(8.42%) 0.000011150 - 4.964549144
242 RY*(11)O10 s(7.11%)p11.34(80.68%)d1.72(12.21%) 0.000010279 - 1.053925515
243 RY*(12)O10 s(2.80%)p34.44(96.44%)d0.27(0.76%) 0.000001840 - 5.128281637
244 RY*(13)O10 s(10.42%)p1.57(16.35%)d7.03(73.23%) 0.000010990 - 1.643184071
245 RY*(14)O10 s(0.00%)p1.00(3.87%)d24.85(96.13%) 0.000000005 - 6.582475637
246 RY*(15)O10 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000006 - 4.948895901
247 RY*(16)O10 s(0.00%)p1.00(1.24%)d79.59(98.76%) 0.000000011 - 6.620422379
248 RY*(17)O10 s(99.82%)p0.00(0.16%)d0.00(0.02%) 0.000000015 - 49.406478090
249 RY*(18)O10 s(1.65%)p1.50(2.47%)d58.19(95.88%) 0.000002313 - 6.589615895
250 RY*(19)O10 s(0.00%)p1.00(2.85%)d34.11(97.15%) 0.000000016 - 1.870258558
251 RY*(20)O10 s(0.53%)p2.49(1.32%)d99.99(98.15%) 0.000000089 - 6.810441669
252 RY*(21)O10 s(28.89%)p0.67(19.23%)d1.80(51.87%) 0.000007683 - 1.633267861
253 RY*(22)O10 s(3.96%)p0.38(1.49%)d23.88(94.55%) 0.000000152 - 6.513658728
254 RY*(1)H11 s(99.39%)p0.01(0.61%) 0.000981987 - 1.265754363
255 RY*(2)H11 s(87.94%)p0.14(12.06%) 0.000175261 - 1.979216125
256 RY*(3)H11 s(0.00%)p1.00(100.00%) 0.000167019 - 1.937664860
257 RY*(4)H11 s(11.81%)p7.47(88.19%) 0.000038980 - 2.559302457
258 RY*(5)H11 s(0.91%)p99.99(99.09%) 0.000036267 - 2.638664787
259 RY*(1)H12 s(97.54%)p0.03(2.46%) 0.000438879 - 1.142433450
260 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000198134 - 1.892912897
261 RY*(3)H12 s(94.54%)p0.06(5.46%) 0.000161380 - 2.136033568
262 RY*(4)H12 s(6.39%)p14.66(93.61%) 0.000039058 - 2.591880201
263 RY*(5)H12 s(1.58%)p62.27(98.42%) 0.000043157 - 2.569070009
264 RY*(1)H13 s(97.27%)p0.03(2.73%) 0.000448593 - 1.148229352
265 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000196265 - 1.890997586
266 RY*(3)H13 s(93.34%)p0.07(6.66%) 0.000159147 - 2.138233330
267 RY*(4)H13 s(0.00%)p1.00(100.00%) 0.000048909 - 2.528069021
268 RY*(5)H13 s(9.43%)p9.61(90.57%) 0.000038391 - 2.576132327
269 RY*(1)H14 s(97.54%)p0.03(2.46%) 0.000438879 - 1.142433449
270 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000198134 - 1.892912897
271 RY*(3)H14 s(94.54%)p0.06(5.46%) 0.000161380 - 2.136033567
272 RY*(4)H14 s(6.39%)p14.66(93.61%) 0.000039058 - 2.591880202
273 RY*(5)H14 s(1.58%)p62.27(98.42%) 0.000043157 - 2.569070009

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1375, 1376 1.979802333 - -0.728621772
2 BD(2)C1-C2 1377, 1378 1.636025295 - -0.279801585
3 BD(1)C1-C6 1379, 1380 1.975205155 - -0.730513763
4 BD(1)C1-H14 1381, 1382 1.979089874 - -0.542918527
5 BD(1)C2-C3 1383, 1384 1.979802333 - -0.728621772
6 BD(1)C2-H13 1385, 1386 1.979543835 - -0.544467329
7 BD(1)C3-C4 1387, 1388 1.975205155 - -0.730513763
8 BD(2)C3-C4 1389, 1390 1.645741795 - -0.281016493
9 BD(1)C3-H12 1391, 1392 1.979089874 - -0.542918527
10 BD(1)C4-C5 1393, 1394 1.974979345 - -0.742518843
11 BD(1)C4-H11 1395, 1396 1.975249039 - -0.544212039
12 BD(1)C5-C6 1397, 1398 1.974979345 - -0.742518843
13 BD(2)C5-C6 1399, 1400 1.646054681 - -0.291899400
14 BD(1)C5-N8 1401, 1402 1.988006559 - -0.819410333
15 BD(1)C6-H7 1403, 1404 1.975249039 - -0.544212039
16 BD(1)N8-O9 1405, 1406 1.995729123 - -1.102518218
17 BD(1)N8-O10 1407, 1408 1.995729123 - -1.102518218
18 BD(2)N8-O10 1409, 1410 1.986513883 - -0.466767496
19 CR(1)C1 1411 1.999159674 - -10.061296029
20 CR(1)C2 1412 1.999154545 - -10.063645967
21 CR(1)C3 1413 1.999159674 - -10.061296029
22 CR(1)C4 1414 1.999034079 - -10.061808037
23 CR(1)C5 1415 1.998762511 - -10.112000472
24 CR(1)C6 1416 1.999034079 - -10.061808037
25 CR(1)N8 1417 1.999443264 - -14.414111821
26 CR(1)O9 1418 1.999792663 - -18.954054663
27 CR(1)O10 1419 1.999792664 - -18.954054673
28 LP(1)O9 1420 1.981511265 - -0.815747657
29 LP(2)O9 1421 1.900575100 - -0.308396162
30 LP(3)O9 1422 1.450423210 - -0.293362801
31 LP(1)O10 1423 1.981511266 - -0.815747657
32 LP(2)O10 1424 1.900575100 - -0.308396162
33 RY*(1)C1 1425 0.006267605 - 1.260197410
34 RY*(2)C1 1426 0.002131367 - 1.307503799
35 RY*(3)C1 1427 0.000810999 - 0.481094866
36 RY*(4)C1 1428 0.000689017 - 1.461772386
37 RY*(5)C1 1429 0.000571244 - 2.014590096
38 RY*(6)C1 1430 0.000333050 - 2.755371035
39 RY*(7)C1 1431 0.000169518 - 2.457110105
40 RY*(8)C1 1432 0.000121921 - 1.996607113
41 RY*(9)C1 1433 0.000092775 - 1.938080623
42 RY*(10)C1 1434 0.000069024 - 1.251724423
43 RY*(11)C1 1435 0.000046918 - 2.675422890
44 RY*(12)C1 1436 0.000027299 - 2.620979574
45 RY*(13)C1 1437 0.000010948 - 2.869226197
46 RY*(14)C1 1438 0.000000024 - 3.257669221
47 RY*(15)C1 1439 0.000002900 - 17.660817062
48 RY*(16)C1 1440 0.000008415 - 2.729728539
49 RY*(17)C1 1441 0.000000000 - 2.729158178
50 RY*(18)C1 1442 0.000005981 - 3.300799219
51 RY*(19)C1 1443 0.000005526 - 1.961655308
52 RY*(20)C1 1444 0.000003184 - 3.138294426
53 RY*(21)C1 1445 0.000000017 - 0.480388506
54 RY*(22)C1 1446 0.000000213 - 1.238454144
55 RY*(1)C2 1447 0.006360653 - 1.224260083
56 RY*(2)C2 1448 0.002222385 - 1.317040440
57 RY*(3)C2 1449 0.001021181 - 1.584713621
58 RY*(4)C2 1450 0.000704842 - 1.372988174
59 RY*(5)C2 1451 0.000670051 - 0.467233034
60 RY*(6)C2 1452 0.000369622 - 2.936184163
61 RY*(7)C2 1453 0.000161392 - 2.713759034
62 RY*(8)C2 1454 0.000116497 - 1.229718013
63 RY*(9)C2 1455 0.000041965 - 3.125131770
64 RY*(10)C2 1456 0.000031418 - 2.225542593
65 RY*(11)C2 1457 0.000015389 - 1.875431319
66 RY*(12)C2 1458 0.000017118 - 3.374449992
67 RY*(13)C2 1459 0.000000046 - 0.364293948
68 RY*(14)C2 1460 0.000005605 - 1.478718364
69 RY*(15)C2 1461 0.000000007 - 1.175001949
70 RY*(16)C2 1462 0.000000020 - 2.988833870
71 RY*(17)C2 1463 0.000000100 - 2.748838725
72 RY*(18)C2 1464 0.000007255 - 2.449263896
73 RY*(19)C2 1465 0.000001896 - 19.133330393
74 RY*(20)C2 1466 0.000000193 - 3.321798531
75 RY*(21)C2 1467 0.000001526 - 1.559787169
76 RY*(22)C2 1468 0.000001117 - 2.842972234
77 RY*(1)C3 1469 0.006267605 - 1.260197410
78 RY*(2)C3 1470 0.002131367 - 1.307503800
79 RY*(3)C3 1471 0.000782465 - 0.431869651
80 RY*(4)C3 1472 0.000689017 - 1.461772390
81 RY*(5)C3 1473 0.000571244 - 2.014590085
82 RY*(6)C3 1474 0.000341180 - 2.804665896
83 RY*(7)C3 1475 0.000169518 - 2.457110106
84 RY*(8)C3 1476 0.000121921 - 1.996606749
85 RY*(9)C3 1477 0.000092775 - 1.938080269
86 RY*(10)C3 1478 0.000069017 - 1.252102389
87 RY*(11)C3 1479 0.000046918 - 2.675423018
88 RY*(12)C3 1480 0.000027299 - 2.620980296
89 RY*(13)C3 1481 0.000010949 - 2.869212845
90 RY*(14)C3 1482 0.000000027 - 3.229483985
91 RY*(15)C3 1483 0.000002900 - 17.661009639
92 RY*(16)C3 1484 0.000008414 - 2.729796319
93 RY*(17)C3 1485 0.000000000 - 2.728352822
94 RY*(18)C3 1486 0.000005980 - 3.300517923
95 RY*(19)C3 1487 0.000005528 - 1.961549791
96 RY*(20)C3 1488 0.000003184 - 3.138434107
97 RY*(21)C3 1489 0.000000020 - 0.531767733
98 RY*(22)C3 1490 0.000000207 - 1.215789586
99 RY*(1)C4 1491 0.006726921 - 1.243578470
100 RY*(2)C4 1492 0.003210341 - 1.010876746
101 RY*(3)C4 1493 0.001479804 - 0.414251950
102 RY*(4)C4 1494 0.000876914 - 1.687407470
103 RY*(5)C4 1495 0.000535189 - 1.705258386
104 RY*(6)C4 1496 0.000405037 - 2.626424063
105 RY*(7)C4 1497 0.000319639 - 2.279482954
106 RY*(8)C4 1498 0.000179576 - 1.603805722
107 RY*(9)C4 1499 0.000147336 - 1.860596278
108 RY*(10)C4 1500 0.000090153 - 2.628845519
109 RY*(11)C4 1501 0.000076751 - 1.167885855
110 RY*(12)C4 1502 0.000071508 - 2.635247129
111 RY*(13)C4 1503 0.000041780 - 0.832679057
112 RY*(14)C4 1504 0.000032426 - 2.215286679
113 RY*(15)C4 1505 0.000000000 - 2.686012460
114 RY*(16)C4 1506 0.000000000 - 1.535179370
115 RY*(17)C4 1507 0.000002154 - 17.390306905
116 RY*(18)C4 1508 0.000008452 - 2.769525109
117 RY*(19)C4 1509 0.000006878 - 4.409864616
118 RY*(20)C4 1510 0.000004274 - 3.375225607
119 RY*(21)C4 1511 0.000006848 - 3.204165836
120 RY*(22)C4 1512 -0.000000000 - 3.003428121
121 RY*(1)C5 1513 0.007109123 - 1.466388115
122 RY*(2)C5 1514 0.006818104 - 1.019543231
123 RY*(3)C5 1515 0.000785136 - 1.552282726
124 RY*(4)C5 1516 0.000748354 - 2.537391081
125 RY*(5)C5 1517 0.000647343 - 1.053335417
126 RY*(6)C5 1518 0.000625281 - 2.072551555
127 RY*(7)C5 1519 0.000601137 - 1.430248655
128 RY*(8)C5 1520 0.000535466 - 1.889482884
129 RY*(9)C5 1521 0.000425208 - 1.616103358
130 RY*(10)C5 1522 0.000159310 - 2.575953860
131 RY*(11)C5 1523 0.000148390 - 2.314500292
132 RY*(12)C5 1524 0.000099062 - 2.164104333
133 RY*(13)C5 1525 0.000107376 - 1.951255067
134 RY*(14)C5 1526 0.000069917 - 2.956899094
135 RY*(15)C5 1527 0.000066157 - 2.861851858
136 RY*(16)C5 1528 0.000021493 - 2.643969307
137 RY*(17)C5 1529 0.000003788 - 2.734786507
138 RY*(18)C5 1530 0.000000000 - 2.710469629
139 RY*(19)C5 1531 0.000006958 - 18.550799558
140 RY*(20)C5 1532 0.000009811 - 2.790937764
141 RY*(21)C5 1533 -0.000000000 - 0.735824870
142 RY*(22)C5 1534 -0.000000000 - 2.740655210
143 RY*(1)C6 1535 0.006726921 - 1.243578470
144 RY*(2)C6 1536 0.003210341 - 1.010876746
145 RY*(3)C6 1537 0.001546293 - 0.450828160
146 RY*(4)C6 1538 0.000876914 - 1.687407441
147 RY*(5)C6 1539 0.000535189 - 1.705258408
148 RY*(6)C6 1540 0.000415362 - 2.567600038
149 RY*(7)C6 1541 0.000319639 - 2.279482902
150 RY*(8)C6 1542 0.000179576 - 1.603805529
151 RY*(9)C6 1543 0.000147336 - 1.860596319
152 RY*(10)C6 1544 0.000090153 - 2.628842184
153 RY*(11)C6 1545 0.000076159 - 1.189534047
154 RY*(12)C6 1546 0.000071508 - 2.635249033
155 RY*(13)C6 1547 0.000042086 - 0.832607487
156 RY*(14)C6 1548 0.000032426 - 2.215286034
157 RY*(15)C6 1549 0.000000000 - 2.677402458
158 RY*(16)C6 1550 -0.000000000 - 1.583759886
159 RY*(17)C6 1551 0.000002154 - 17.390307074
160 RY*(18)C6 1552 0.000008452 - 2.769525786
161 RY*(19)C6 1553 0.000006878 - 4.409866213
162 RY*(20)C6 1554 0.000004274 - 3.375225588
163 RY*(21)C6 1555 0.000006848 - 3.204165699
164 RY*(22)C6 1556 0.000000000 - 2.963457608
165 RY*(1)H7 1557 0.000981987 - 1.265754363
166 RY*(2)H7 1558 0.000175261 - 1.979216125
167 RY*(3)H7 1559 0.000167019 - 1.937664860
168 RY*(4)H7 1560 0.000038980 - 2.559302457
169 RY*(5)H7 1561 0.000036267 - 2.638664787
170 RY*(1)N8 1562 0.016964568 - 1.130612183
171 RY*(2)N8 1563 0.009572613 - 1.243607825
172 RY*(3)N8 1564 0.006735298 - 1.816611436
173 RY*(4)N8 1565 0.003527896 - 1.782290515
174 RY*(5)N8 1566 0.003169792 - 2.392154154
175 RY*(6)N8 1567 0.001347722 - 1.273878895
176 RY*(7)N8 1568 0.000509227 - 1.772151938
177 RY*(8)N8 1569 0.000164218 - 1.616744825
178 RY*(9)N8 1570 0.000148659 - 4.573817832
179 RY*(10)N8 1571 0.000090060 - 1.819836691
180 RY*(11)N8 1572 0.000032891 - 0.967288829
181 RY*(12)N8 1573 0.000041236 - 1.983520667
182 RY*(13)N8 1574 0.000021354 - 1.829822177
183 RY*(14)N8 1575 0.000019775 - 3.739236389
184 RY*(15)N8 1576 0.000000000 - 3.714925707
185 RY*(16)N8 1577 -0.000000000 - 4.519607054
186 RY*(17)N8 1578 0.000000104 - 34.385922236
187 RY*(18)N8 1579 0.000000000 - 0.579559058
188 RY*(19)N8 1580 0.000001477 - 3.869204764
189 RY*(20)N8 1581 0.000000810 - 4.679930909
190 RY*(21)N8 1582 0.000008609 - 4.482647278
191 RY*(22)N8 1583 0.000001596 - 4.282190845
192 RY*(1)O9 1584 0.003242900 - 0.826497237
193 RY*(2)O9 1585 0.001616282 - 0.840976378
194 RY*(3)O9 1586 0.000680798 - 1.019077007
195 RY*(4)O9 1587 0.000207205 - 2.022462246
196 RY*(5)O9 1588 0.000153271 - 1.449094362
197 RY*(6)O9 1589 0.000097487 - 1.547033201
198 RY*(7)O9 1590 0.000105766 - 1.359997733
199 RY*(8)O9 1591 0.000053304 - 2.878003973
200 RY*(9)O9 1592 0.000020697 - 0.913003547
201 RY*(10)O9 1593 0.000011543 - 4.830480895
202 RY*(11)O9 1594 0.000010020 - 1.005788913
203 RY*(12)O9 1595 0.000012701 - 1.933284225
204 RY*(13)O9 1596 0.000000016 - 1.882202198
205 RY*(14)O9 1597 0.000000005 - 6.574070407
206 RY*(15)O9 1598 0.000000006 - 4.948754052
207 RY*(16)O9 1599 0.000000011 - 6.617062612
208 RY*(17)O9 1600 0.000000015 - 49.400135489
209 RY*(18)O9 1601 0.000002136 - 6.697975152
210 RY*(19)O9 1602 0.000001290 - 4.951550746
211 RY*(20)O9 1603 0.000000088 - 6.801175442
212 RY*(21)O9 1604 0.000006529 - 1.654998624
213 RY*(22)O9 1605 0.000000186 - 6.468013123
214 RY*(1)O10 1606 0.003242900 - 0.826497237
215 RY*(2)O10 1607 0.001938889 - 0.842009744
216 RY*(3)O10 1608 0.000680798 - 1.019077007
217 RY*(4)O10 1609 0.000207205 - 2.022462247
218 RY*(5)O10 1610 0.000153271 - 1.449094362
219 RY*(6)O10 1611 0.000097520 - 1.546912929
220 RY*(7)O10 1612 0.000105766 - 1.359997733
221 RY*(8)O10 1613 0.000053304 - 2.878003970
222 RY*(9)O10 1614 0.000020732 - 0.910945642
223 RY*(10)O10 1615 0.000011150 - 4.964549144
224 RY*(11)O10 1616 0.000010279 - 1.053925515
225 RY*(12)O10 1617 0.000001840 - 5.128281637
226 RY*(13)O10 1618 0.000010990 - 1.643184071
227 RY*(14)O10 1619 0.000000005 - 6.582475637
228 RY*(15)O10 1620 0.000000006 - 4.948895901
229 RY*(16)O10 1621 0.000000011 - 6.620422379
230 RY*(17)O10 1622 0.000000015 - 49.406478090
231 RY*(18)O10 1623 0.000002313 - 6.589615895
232 RY*(19)O10 1624 0.000000016 - 1.870258558
233 RY*(20)O10 1625 0.000000089 - 6.810441669
234 RY*(21)O10 1626 0.000007683 - 1.633267861
235 RY*(22)O10 1627 0.000000152 - 6.513658728
236 RY*(1)H11 1628 0.000981987 - 1.265754363
237 RY*(2)H11 1629 0.000175261 - 1.979216125
238 RY*(3)H11 1630 0.000167019 - 1.937664860
239 RY*(4)H11 1631 0.000038980 - 2.559302457
240 RY*(5)H11 1632 0.000036267 - 2.638664787
241 RY*(1)H12 1633 0.000438879 - 1.142433450
242 RY*(2)H12 1634 0.000198134 - 1.892912897
243 RY*(3)H12 1635 0.000161380 - 2.136033568
244 RY*(4)H12 1636 0.000039058 - 2.591880201
245 RY*(5)H12 1637 0.000043157 - 2.569070009
246 RY*(1)H13 1638 0.000448593 - 1.148229352
247 RY*(2)H13 1639 0.000196265 - 1.890997586
248 RY*(3)H13 1640 0.000159147 - 2.138233330
249 RY*(4)H13 1641 0.000048909 - 2.528069021
250 RY*(5)H13 1642 0.000038391 - 2.576132327
251 RY*(1)H14 1643 0.000438879 - 1.142433449
252 RY*(2)H14 1644 0.000198134 - 1.892912897
253 RY*(3)H14 1645 0.000161380 - 2.136033567
254 RY*(4)H14 1646 0.000039058 - 2.591880202
255 RY*(5)H14 1647 0.000043157 - 2.569070009
256 BD*(1)C1-C2 0.016053509 - 0.541117338
257 BD*(2)C1-C2 0.316472301 - 0.001331046
258 BD*(1)C1-C6 0.015574950 - 0.546005744
259 BD*(1)C1-H14 0.013749332 - 0.410253109
260 BD*(1)C2-C3 0.016053509 - 0.541117338
261 BD*(1)C2-H13 0.013501008 - 0.410223780
262 BD*(1)C3-C4 0.015574950 - 0.546005744
263 BD*(2)C3-C4 0.298617835 - 0.002372248
264 BD*(1)C3-H12 0.013749332 - 0.410253109
265 BD*(1)C4-C5 0.022617052 - 0.534878529
266 BD*(1)C4-H11 0.013794688 - 0.414876488
267 BD*(1)C5-C6 0.022617052 - 0.534878529
268 BD*(2)C5-C6 0.377530674 - -0.005093400
269 BD*(1)C5-N8 0.105036229 - 0.256152148
270 BD*(1)C6-H7 0.013794688 - 0.414876488
271 BD*(1)N8-O9 0.056218217 - 0.406837496
272 BD*(1)N8-O10 0.056218217 - 0.406837496
273 BD*(2)N8-O10 0.620351263 - -0.151417613

Quote

A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN