WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C₈H₁₀NO(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-440.751932935 Hartree
Dipole Moment	6.6592 Debye
Server	class (386597)
CPU time	554.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6403324	0.12142841832
b	0.7717969	0.02574437346
c	0.6414283	0.02139574505

Partial Charges

Atom	Symbol	Charge
1	C	-0.595267
2	C	0.579458
3	N	-0.233187
4	C	0.642043
5	C	-0.471257
6	C	-0.092174
7	C	-0.068089
8	C	-0.202811
9	C	0.017441
10	H	0.128254
11	H	0.120447
12	H	0.124538
13	H	0.121991
14	H	0.100975
15	H	0.268641
16	O	-0.340698
17	H	0.342898
18	H	0.194114
19	H	0.194987
20	H	0.167695

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.38498
2	-	2	-	-14.57894
3	-	2	-	-10.51019
4	-	2	-	-10.38347
5	-	2	-	-10.37268
6	-	2	-	-10.32971
7	-	2	-	-10.32593
8	-	2	-	-10.31546
9	-	2	-	-10.3146
10	-	2	-	-10.31287
11	-	2	-	-1.31614
12	-	2	-	-1.17453
13	-	2	-	-1.01525
14	-	2	-	-0.96029
15	-	2	-	-0.90844
16	-	2	-	-0.89939
17	-	2	-	-0.86227
18	-	2	-	-0.79352
19	-	2	-	-0.77014
20	-	2	-	-0.7233
21	-	2	-	-0.71418
22	-	2	-	-0.68585
23	-	2	-	-0.67511
24	-	2	-	-0.64751
25	-	2	-	-0.60523
26	-	2	-	-0.60175
27	-	2	-	-0.59038
28	-	2	-	-0.58632
29	-	2	-	-0.58014
30	-	2	-	-0.5666
31	-	2	-	-0.56052
32	-	2	-	-0.50526
33	-	2	-	-0.50075
34	-	2	-	-0.49391
35	-	2	-	-0.40312
36	-	2	-	-0.39786
37	-	0	-	-0.22773
38	-	0	-	-0.16897
39	-	0	-	-0.15767
40	-	0	-	-0.1398
41	-	0	-	-0.13173
42	-	0	-	-0.1098
43	-	0	-	-0.09711
44	-	0	-	-0.09036
45	-	0	-	-0.08375
46	-	0	-	-0.07746
47	-	0	-	-0.06466
48	-	0	-	-0.05723
49	-	0	-	-0.05509
50	-	0	-	-0.05189
51	-	0	-	-0.04138
52	-	0	-	-0.03456
53	-	0	-	-0.03085
54	-	0	-	-0.02205
55	-	0	-	-0.01286
56	-	0	-	-0.00861
57	-	0	-	-0.0042
58	-	0	-	0.00055
59	-	0	-	0.00871
60	-	0	-	0.01262
61	-	0	-	0.0203
62	-	0	-	0.02441
63	-	0	-	0.03156
64	-	0	-	0.0334
65	-	0	-	0.04148
66	-	0	-	0.04255
67	-	0	-	0.05126
68	-	0	-	0.05777
69	-	0	-	0.06436
70	-	0	-	0.07624
71	-	0	-	0.07766
72	-	0	-	0.08004
73	-	0	-	0.08655
74	-	0	-	0.09013
75	-	0	-	0.09537
76	-	0	-	0.09815
77	-	0	-	0.10512
78	-	0	-	0.1084
79	-	0	-	0.11148
80	-	0	-	0.12363
81	-	0	-	0.12443
82	-	0	-	0.12814
83	-	0	-	0.13629
84	-	0	-	0.13815
85	-	0	-	0.1446
86	-	0	-	0.15496
87	-	0	-	0.15872
88	-	0	-	0.17374
89	-	0	-	0.1743
90	-	0	-	0.18012
91	-	0	-	0.18601
92	-	0	-	0.18881
93	-	0	-	0.20006
94	-	0	-	0.21581
95	-	0	-	0.23042
96	-	0	-	0.23489
97	-	0	-	0.25301
98	-	0	-	0.27473
99	-	0	-	0.27875
100	-	0	-	0.29371
101	-	0	-	0.31845
102	-	0	-	0.34338
103	-	0	-	0.35523
104	-	0	-	0.36628
105	-	0	-	0.37441
106	-	0	-	0.37757
107	-	0	-	0.38244
108	-	0	-	0.39233
109	-	0	-	0.39493
110	-	0	-	0.40715
111	-	0	-	0.40974
112	-	0	-	0.41541
113	-	0	-	0.41953
114	-	0	-	0.42644
115	-	0	-	0.43928
116	-	0	-	0.45141
117	-	0	-	0.45925
118	-	0	-	0.46839
119	-	0	-	0.47681
120	-	0	-	0.48952
121	-	0	-	0.50185
122	-	0	-	0.50914
123	-	0	-	0.51684
124	-	0	-	0.52321
125	-	0	-	0.52474
126	-	0	-	0.5336
127	-	0	-	0.5402
128	-	0	-	0.54806
129	-	0	-	0.57155
130	-	0	-	0.57626
131	-	0	-	0.58852
132	-	0	-	0.59161
133	-	0	-	0.60295
134	-	0	-	0.6261
135	-	0	-	0.63465
136	-	0	-	0.63664
137	-	0	-	0.64566
138	-	0	-	0.66029
139	-	0	-	0.66466
140	-	0	-	0.67186
141	-	0	-	0.68121
142	-	0	-	0.68943
143	-	0	-	0.70191
144	-	0	-	0.70832
145	-	0	-	0.71025
146	-	0	-	0.72591
147	-	0	-	0.73494
148	-	0	-	0.74695
149	-	0	-	0.76093
150	-	0	-	0.80678
151	-	0	-	0.81657
152	-	0	-	0.84252
153	-	0	-	0.86498
154	-	0	-	0.88053
155	-	0	-	0.89929
156	-	0	-	0.90235
157	-	0	-	0.92012
158	-	0	-	0.92357
159	-	0	-	0.94886
160	-	0	-	0.98452
161	-	0	-	0.98952
162	-	0	-	0.99611
163	-	0	-	1.02954
164	-	0	-	1.03884
165	-	0	-	1.05158
166	-	0	-	1.09284
167	-	0	-	1.10073
168	-	0	-	1.11012
169	-	0	-	1.12826
170	-	0	-	1.14031
171	-	0	-	1.15698
172	-	0	-	1.16421
173	-	0	-	1.17573
174	-	0	-	1.20245
175	-	0	-	1.20639
176	-	0	-	1.22365
177	-	0	-	1.23162
178	-	0	-	1.23633
179	-	0	-	1.25649
180	-	0	-	1.26254
181	-	0	-	1.27383
182	-	0	-	1.28525
183	-	0	-	1.36246
184	-	0	-	1.38162
185	-	0	-	1.39762
186	-	0	-	1.40783
187	-	0	-	1.42335
188	-	0	-	1.4315
189	-	0	-	1.45832
190	-	0	-	1.45976
191	-	0	-	1.4866
192	-	0	-	1.49631
193	-	0	-	1.50398
194	-	0	-	1.56647
195	-	0	-	1.57387
196	-	0	-	1.58473
197	-	0	-	1.62302
198	-	0	-	1.64499
199	-	0	-	1.68097
200	-	0	-	1.70123
201	-	0	-	1.71237
202	-	0	-	1.75328
203	-	0	-	1.77458
204	-	0	-	1.792
205	-	0	-	1.80865
206	-	0	-	1.8632
207	-	0	-	1.87374
208	-	0	-	1.9238
209	-	0	-	1.95865
210	-	0	-	1.96738
211	-	0	-	2.02833
212	-	0	-	2.06613
213	-	0	-	2.09419
214	-	0	-	2.10509
215	-	0	-	2.12933
216	-	0	-	2.15271
217	-	0	-	2.18276
218	-	0	-	2.19212
219	-	0	-	2.20783
220	-	0	-	2.21437
221	-	0	-	2.24925
222	-	0	-	2.32785
223	-	0	-	2.39848
224	-	0	-	2.44416
225	-	0	-	2.46682
226	-	0	-	2.47159
227	-	0	-	2.49528
228	-	0	-	2.51917
229	-	0	-	2.53958
230	-	0	-	2.56215
231	-	0	-	2.60429
232	-	0	-	2.61545
233	-	0	-	2.62125
234	-	0	-	2.63865
235	-	0	-	2.64764
236	-	0	-	2.65218
237	-	0	-	2.65607
238	-	0	-	2.69753
239	-	0	-	2.70562
240	-	0	-	2.70781
241	-	0	-	2.74704
242	-	0	-	2.75368
243	-	0	-	2.77078
244	-	0	-	2.83737
245	-	0	-	2.87952
246	-	0	-	2.9272
247	-	0	-	2.95523
248	-	0	-	2.96706
249	-	0	-	2.973
250	-	0	-	2.98027
251	-	0	-	3.00201
252	-	0	-	3.04866
253	-	0	-	3.06186
254	-	0	-	3.08674
255	-	0	-	3.10047
256	-	0	-	3.13156
257	-	0	-	3.14948
258	-	0	-	3.15133
259	-	0	-	3.15925
260	-	0	-	3.16191
261	-	0	-	3.17054
262	-	0	-	3.1925
263	-	0	-	3.20634
264	-	0	-	3.22761
265	-	0	-	3.26466
266	-	0	-	3.27713
267	-	0	-	3.28225
268	-	0	-	3.3015
269	-	0	-	3.31043
270	-	0	-	3.32096
271	-	0	-	3.3486
272	-	0	-	3.38863
273	-	0	-	3.41512
274	-	0	-	3.43532
275	-	0	-	3.44504
276	-	0	-	3.45068
277	-	0	-	3.46041
278	-	0	-	3.47312
279	-	0	-	3.50301
280	-	0	-	3.52088
281	-	0	-	3.5751
282	-	0	-	3.5937
283	-	0	-	3.6157
284	-	0	-	3.62585
285	-	0	-	3.63274
286	-	0	-	3.65838
287	-	0	-	3.68495
288	-	0	-	3.71593
289	-	0	-	3.74943
290	-	0	-	3.75573
291	-	0	-	3.79559
292	-	0	-	3.80949
293	-	0	-	3.81683
294	-	0	-	3.82655
295	-	0	-	3.94246
296	-	0	-	4.0022
297	-	0	-	4.01487
298	-	0	-	4.09309
299	-	0	-	4.20302
300	-	0	-	4.25084
301	-	0	-	4.40187
302	-	0	-	4.48122
303	-	0	-	4.63134
304	-	0	-	4.67853
305	-	0	-	4.76008
306	-	0	-	4.80918
307	-	0	-	4.85304
308	-	0	-	4.88008
309	-	0	-	5.02604
310	-	0	-	5.15674
311	-	0	-	5.21676
312	-	0	-	5.25803
313	-	0	-	5.38262
314	-	0	-	5.59647
315	-	0	-	5.86956
316	-	0	-	6.63955
317	-	0	-	6.75026
318	-	0	-	6.80939
319	-	0	-	7.06621
320	-	0	-	7.12344
321	-	0	-	23.53348
322	-	0	-	23.76335
323	-	0	-	23.85331
324	-	0	-	23.87152
325	-	0	-	23.89438
326	-	0	-	23.95555
327	-	0	-	23.9707
328	-	0	-	24.02092
329	-	0	-	35.49105
330	-	0	-	49.7615
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66128
2	C	0.70428
3	N	-0.47853
4	C	0.10165
5	C	-0.20050
6	C	-0.17174
7	C	-0.15530
8	C	-0.16762
9	C	-0.20309
10	H	0.23524
11	H	0.22869
12	H	0.22909
13	H	0.23076
14	H	0.21516
15	H	0.42730
16	O	-0.61617
17	H	0.52069
18	H	0.25803
19	H	0.25892
20	H	0.24441

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999263437	-	-10.231448938
2	C1 Val(2S)	1.112254593	-	-0.465214916
3	C1 Ryd(4S)	0.000555871	-	0.837811077
4	C1 Ryd(3S)	0.000082964	-	0.792306462
5	C1 Ryd(5S)	0.000000914	-	22.910558271
6	C1 Val(2p)	1.083627644	-	-0.304549534
7	C1 Ryd(4p)	0.001571576	-	0.422822903
8	C1 Ryd(3p)	0.000193564	-	0.138169984
9	C1 Ryd(5p)	0.000067011	-	2.753231797
10	C1 Val(2p)	1.213280902	-	-0.307792775
11	C1 Ryd(4p)	0.002702679	-	0.455599264
12	C1 Ryd(3p)	0.000095049	-	0.172419616
13	C1 Ryd(5p)	0.000062369	-	2.910737073
14	C1 Val(2p)	1.240183786	-	-0.309699287
15	C1 Ryd(4p)	0.000272851	-	0.380632133
16	C1 Ryd(3p)	0.000064288	-	0.104010094
17	C1 Ryd(5p)	0.000013257	-	2.863978964
18	C1 Ryd(3d)	0.001297224	-	1.388441820
19	C1 Ryd(4d)	0.000087537	-	2.939634041
20	C1 Ryd(3d)	0.000757023	-	1.267754645
21	C1 Ryd(4d)	0.000110488	-	2.932282587
22	C1 Ryd(3d)	0.001707985	-	1.116270159
23	C1 Ryd(4d)	0.000134269	-	2.774597777
24	C1 Ryd(3d)	0.001022633	-	1.459567745
25	C1 Ryd(4d)	0.000149855	-	3.039731437
26	C1 Ryd(3d)	0.001688831	-	1.368860586
27	C1 Ryd(4d)	0.000030673	-	3.009329228
28	C2 Cor(1S)	1.999276870	-	-10.386308190
29	C2 Val(2S)	0.794433863	-	-0.363110768
30	C2 Ryd(3S)	0.002473242	-	0.499047421
31	C2 Ryd(4S)	0.000104659	-	4.425483583
32	C2 Ryd(5S)	0.000032159	-	18.327914831
33	C2 Val(2p)	0.951060462	-	-0.260565369
34	C2 Ryd(4p)	0.004778691	-	1.138329510
35	C2 Ryd(3p)	0.000663617	-	0.559111476
36	C2 Ryd(5p)	0.000158889	-	2.181372390
37	C2 Val(2p)	0.744097222	-	-0.251687407
38	C2 Ryd(4p)	0.006933472	-	0.901708737
39	C2 Ryd(3p)	0.000571564	-	0.569585138
40	C2 Ryd(5p)	0.000108780	-	2.332763429
41	C2 Val(2p)	0.783249721	-	-0.340374608
42	C2 Ryd(4p)	0.001108720	-	0.542782595
43	C2 Ryd(3p)	0.000570592	-	0.324778469
44	C2 Ryd(5p)	0.000191304	-	2.187367867
45	C2 Ryd(4d)	0.001343507	-	3.224460716
46	C2 Ryd(3d)	0.000075505	-	3.059386372
47	C2 Ryd(4d)	0.001080980	-	2.431045362
48	C2 Ryd(3d)	0.000061143	-	2.337870160
49	C2 Ryd(4d)	0.001394083	-	2.569476880
50	C2 Ryd(3d)	0.000045949	-	2.324466540
51	C2 Ryd(4d)	0.001346050	-	3.231344594
52	C2 Ryd(3d)	0.000065976	-	3.005251470
53	C2 Ryd(4d)	0.000359328	-	2.615888626
54	C2 Ryd(3d)	0.000130196	-	2.578488475
55	N3 Cor(1S)	1.999177671	-	-14.396077131
56	N3 Val(2S)	1.233536098	-	-0.742741297
57	N3 Ryd(4S)	0.000783770	-	1.394875642
58	N3 Ryd(3S)	0.000068022	-	0.798601819
59	N3 Ryd(5S)	0.000002336	-	35.131837825
60	N3 Val(2p)	1.321609999	-	-0.468598771
61	N3 Ryd(4p)	0.001208767	-	1.122228755
62	N3 Ryd(3p)	0.000386941	-	0.779328377
63	N3 Ryd(5p)	0.000068800	-	4.397121656
64	N3 Val(2p)	1.397545754	-	-0.466692170
65	N3 Ryd(4p)	0.005241870	-	0.912126575
66	N3 Ryd(3p)	0.000171472	-	0.551235968
67	N3 Ryd(5p)	0.000037628	-	4.402797006
68	N3 Val(2p)	1.508288656	-	-0.466347052
69	N3 Ryd(3p)	0.001611911	-	0.381667779
70	N3 Ryd(4p)	0.000334278	-	0.471474690
71	N3 Ryd(5p)	0.000008896	-	3.668767622
72	N3 Ryd(3d)	0.002021435	-	1.823212841
73	N3 Ryd(4d)	0.000120359	-	4.966489427
74	N3 Ryd(3d)	0.002096702	-	1.194671200
75	N3 Ryd(4d)	0.000090831	-	4.620381870
76	N3 Ryd(3d)	0.000478730	-	1.048851427
77	N3 Ryd(4d)	0.000038917	-	4.464113238
78	N3 Ryd(3d)	0.001258416	-	1.701102331
79	N3 Ryd(4d)	0.000285733	-	4.977102177
80	N3 Ryd(3d)	0.002027502	-	1.405990841
81	N3 Ryd(4d)	0.000024579	-	4.717774903
82	C4 Cor(1S)	1.998905119	-	-10.244947772
83	C4 Val(2S)	0.844153132	-	-0.298755288
84	C4 Ryd(3S)	0.000838891	-	0.987933307
85	C4 Ryd(4S)	0.000129677	-	3.064090655
86	C4 Ryd(5S)	0.000014180	-	18.765747497
87	C4 Val(2p)	0.833507401	-	-0.199180665
88	C4 Ryd(4p)	0.006119041	-	0.955447591
89	C4 Ryd(3p)	0.000168693	-	0.661697618
90	C4 Ryd(5p)	0.000096913	-	3.175675107
91	C4 Val(2p)	1.115181144	-	-0.238328481
92	C4 Ryd(4p)	0.006020664	-	1.129395469
93	C4 Ryd(3p)	0.000400838	-	0.520465743
94	C4 Ryd(5p)	0.000161794	-	3.053005315
95	C4 Val(2p)	1.084597975	-	-0.283378653
96	C4 Ryd(4p)	0.001646495	-	0.448326021
97	C4 Ryd(3p)	0.000375283	-	0.390854164
98	C4 Ryd(5p)	0.000073902	-	2.435701841
99	C4 Ryd(3d)	0.000690631	-	2.339550759
100	C4 Ryd(4d)	0.000812507	-	3.541819377
101	C4 Ryd(3d)	0.000258901	-	0.981855487
102	C4 Ryd(4d)	0.000464054	-	3.265418767
103	C4 Ryd(3d)	0.000233029	-	1.008237511
104	C4 Ryd(4d)	0.000388153	-	3.231810421
105	C4 Ryd(3d)	0.000926507	-	2.145613330
106	C4 Ryd(4d)	0.000997335	-	3.449903658
107	C4 Ryd(3d)	0.001032797	-	1.531665442
108	C4 Ryd(4d)	0.000151416	-	3.398295027
109	C5 Cor(1S)	1.999054122	-	-10.181366507
110	C5 Val(2S)	0.942682955	-	-0.315070190
111	C5 Ryd(4S)	0.001456353	-	0.975576427
112	C5 Ryd(3S)	0.000089510	-	0.969799224
113	C5 Ryd(5S)	0.000012389	-	21.330767590
114	C5 Val(2p)	1.089548019	-	-0.209814219
115	C5 Ryd(4p)	0.004552883	-	0.850457858
116	C5 Ryd(3p)	0.000490898	-	0.338497621
117	C5 Ryd(5p)	0.000164688	-	3.281017972
118	C5 Val(2p)	1.145608181	-	-0.210427168
119	C5 Ryd(4p)	0.005027959	-	0.989750058
120	C5 Ryd(3p)	0.000254136	-	0.280616911
121	C5 Ryd(5p)	0.000102729	-	3.312533366
122	C5 Val(2p)	1.004740716	-	-0.261026325
123	C5 Ryd(4p)	0.001027193	-	0.411324118
124	C5 Ryd(3p)	0.000409765	-	0.190735800
125	C5 Ryd(5p)	0.000030121	-	2.623953116
126	C5 Ryd(3d)	0.000965156	-	1.861161369
127	C5 Ryd(4d)	0.000600777	-	3.484678849
128	C5 Ryd(3d)	0.000326092	-	1.193974706
129	C5 Ryd(4d)	0.000143621	-	2.990634030
130	C5 Ryd(3d)	0.000344193	-	1.118758533
131	C5 Ryd(4d)	0.000052174	-	2.941069503
132	C5 Ryd(3d)	0.000577874	-	1.997535504
133	C5 Ryd(4d)	0.000571840	-	3.521047358
134	C5 Ryd(3d)	0.001619406	-	1.637838049
135	C5 Ryd(4d)	0.000045068	-	3.256444134
136	C6 Cor(1S)	1.999157636	-	-10.168450317
137	C6 Val(2S)	0.953948995	-	-0.303961489
138	C6 Ryd(3S)	0.001270555	-	1.252102364
139	C6 Ryd(4S)	0.000070111	-	1.312296405
140	C6 Ryd(5S)	0.000005655	-	20.596139702
141	C6 Val(2p)	1.099326997	-	-0.186976890
142	C6 Ryd(4p)	0.005256669	-	0.872466702
143	C6 Ryd(3p)	0.000287374	-	0.328759822
144	C6 Ryd(5p)	0.000124514	-	3.271891541
145	C6 Val(2p)	1.137545802	-	-0.190992493
146	C6 Ryd(4p)	0.006367044	-	0.869554837
147	C6 Ryd(3p)	0.000251883	-	0.307864449
148	C6 Ryd(5p)	0.000104509	-	3.296639217
149	C6 Val(2p)	0.962087622	-	-0.242282138
150	C6 Ryd(4p)	0.000682636	-	0.411075608
151	C6 Ryd(3p)	0.000233361	-	0.212651782
152	C6 Ryd(5p)	0.000018951	-	2.613611177
153	C6 Ryd(3d)	0.000723273	-	2.072141741
154	C6 Ryd(4d)	0.000766949	-	3.425889657
155	C6 Ryd(3d)	0.000301568	-	1.301689566
156	C6 Ryd(4d)	0.000119701	-	2.847073766
157	C6 Ryd(3d)	0.000360748	-	1.285885752
158	C6 Ryd(4d)	0.000053004	-	2.829112310
159	C6 Ryd(3d)	0.000865927	-	1.993314538
160	C6 Ryd(4d)	0.000381689	-	3.386818162
161	C6 Ryd(3d)	0.001357952	-	1.718863946
162	C6 Ryd(4d)	0.000072109	-	3.113599536
163	C7 Cor(1S)	1.999152214	-	-10.166406319
164	C7 Val(2S)	0.959577074	-	-0.303549180
165	C7 Ryd(3S)	0.001184001	-	0.926888462
166	C7 Ryd(4S)	0.000083434	-	1.426674720
167	C7 Ryd(5S)	0.000007868	-	20.943677188
168	C7 Val(2p)	1.179991297	-	-0.188259901
169	C7 Ryd(4p)	0.006894020	-	0.972074471
170	C7 Ryd(3p)	0.000218192	-	0.324230642
171	C7 Ryd(5p)	0.000054540	-	3.335200479
172	C7 Val(2p)	1.058191711	-	-0.179352360
173	C7 Ryd(4p)	0.004392363	-	0.717783933
174	C7 Ryd(3p)	0.000452504	-	0.399904830
175	C7 Ryd(5p)	0.000178711	-	3.285400400
176	C7 Val(2p)	0.938945877	-	-0.238159196
177	C7 Ryd(4p)	0.000663031	-	0.413172272
178	C7 Ryd(3p)	0.000212637	-	0.244487000
179	C7 Ryd(5p)	0.000026450	-	2.582569398
180	C7 Ryd(3d)	0.000878005	-	1.975853760
181	C7 Ryd(4d)	0.000453528	-	3.348963179
182	C7 Ryd(3d)	0.000482280	-	1.271993814
183	C7 Ryd(4d)	0.000027371	-	2.764265209
184	C7 Ryd(3d)	0.000219250	-	1.379846926
185	C7 Ryd(4d)	0.000101002	-	2.863116353
186	C7 Ryd(3d)	0.000774710	-	2.079359746
187	C7 Ryd(4d)	0.000722253	-	3.400830505
188	C7 Ryd(3d)	0.001329526	-	1.719626853
189	C7 Ryd(4d)	0.000082714	-	3.081222113
190	C8 Cor(1S)	1.999165906	-	-10.168405543
191	C8 Val(2S)	0.955035945	-	-0.304606681
192	C8 Ryd(3S)	0.001211673	-	1.277558425
193	C8 Ryd(4S)	0.000098964	-	1.698116757
194	C8 Ryd(5S)	0.000006256	-	20.144296027
195	C8 Val(2p)	1.059821652	-	-0.181180467
196	C8 Ryd(4p)	0.004340778	-	0.779372063
197	C8 Ryd(3p)	0.000359079	-	0.388526328
198	C8 Ryd(5p)	0.000159549	-	3.268399114
199	C8 Val(2p)	1.173408508	-	-0.192045624
200	C8 Ryd(4p)	0.006930292	-	0.973358080
201	C8 Ryd(3p)	0.000212536	-	0.241205362
202	C8 Ryd(5p)	0.000065648	-	3.344631820
203	C8 Val(2p)	0.960885345	-	-0.241569973
204	C8 Ryd(4p)	0.000663569	-	0.413224219
205	C8 Ryd(3p)	0.000227490	-	0.229761523
206	C8 Ryd(5p)	0.000024170	-	2.608135216
207	C8 Ryd(3d)	0.000810396	-	2.003626387
208	C8 Ryd(4d)	0.000498844	-	3.397228866
209	C8 Ryd(3d)	0.000215653	-	1.343349004
210	C8 Ryd(4d)	0.000131974	-	2.887157173
211	C8 Ryd(3d)	0.000441766	-	1.253070926
212	C8 Ryd(4d)	0.000030509	-	2.797087556
213	C8 Ryd(3d)	0.000793887	-	2.099365745
214	C8 Ryd(4d)	0.000660295	-	3.428401719
215	C8 Ryd(3d)	0.001342563	-	1.734299181
216	C8 Ryd(4d)	0.000073610	-	3.128826456
217	C9 Cor(1S)	1.999036424	-	-10.176892372
218	C9 Val(2S)	0.945184160	-	-0.308973871
219	C9 Ryd(4S)	0.001480414	-	0.977908066
220	C9 Ryd(3S)	0.000093406	-	0.849832018
221	C9 Ryd(5S)	0.000011871	-	21.400671085
222	C9 Val(2p)	1.134297130	-	-0.208365715
223	C9 Ryd(4p)	0.004581963	-	1.030573459
224	C9 Ryd(3p)	0.000386910	-	0.456433206
225	C9 Ryd(5p)	0.000142328	-	3.240957811
226	C9 Val(2p)	1.115533609	-	-0.199358097
227	C9 Ryd(4p)	0.004631200	-	0.927208315
228	C9 Ryd(3p)	0.000335535	-	0.349708478
229	C9 Ryd(5p)	0.000128349	-	3.277978487
230	C9 Val(2p)	0.990736093	-	-0.255321202
231	C9 Ryd(4p)	0.000985649	-	0.420272868
232	C9 Ryd(3p)	0.000388484	-	0.210930122
233	C9 Ryd(5p)	0.000028913	-	2.653963185
234	C9 Ryd(3d)	0.000814294	-	2.028720050
235	C9 Ryd(4d)	0.000809000	-	3.487312821
236	C9 Ryd(3d)	0.000328619	-	1.270165329
237	C9 Ryd(4d)	0.000090720	-	2.872348294
238	C9 Ryd(3d)	0.000367966	-	1.276915877
239	C9 Ryd(4d)	0.000069246	-	2.875446964
240	C9 Ryd(3d)	0.000796123	-	2.043363859
241	C9 Ryd(4d)	0.000271724	-	3.417068716
242	C9 Ryd(3d)	0.001488727	-	1.741530075
243	C9 Ryd(4d)	0.000068841	-	3.171065721
244	H10 Val(1S)	0.763358791	-	-0.080916459
245	H10 Ryd(2S)	0.000606228	-	1.293210952
246	H10 Ryd(3S)	0.000157641	-	1.451395114
247	H10 Ryd(2p)	0.000185555	-	2.610422467
248	H10 Ryd(2p)	0.000251958	-	2.675999717
249	H10 Ryd(2p)	0.000197586	-	1.840455528
250	H11 Val(1S)	0.770111346	-	-0.067788928
251	H11 Ryd(2S)	0.000405233	-	0.951242943
252	H11 Ryd(3S)	0.000157498	-	1.890807573
253	H11 Ryd(2p)	0.000081433	-	2.492342664
254	H11 Ryd(2p)	0.000357616	-	2.736799364
255	H11 Ryd(2p)	0.000192404	-	1.798462580
256	H12 Val(1S)	0.769803917	-	-0.063513509
257	H12 Ryd(2S)	0.000316769	-	0.922021734
258	H12 Ryd(3S)	0.000156994	-	1.896706349
259	H12 Ryd(2p)	0.000386219	-	2.770733089
260	H12 Ryd(2p)	0.000059480	-	2.447063902
261	H12 Ryd(2p)	0.000188845	-	1.802983608
262	H13 Val(1S)	0.768051665	-	-0.068532141
263	H13 Ryd(2S)	0.000390871	-	0.940972104
264	H13 Ryd(3S)	0.000162027	-	1.874810213
265	H13 Ryd(2p)	0.000190953	-	2.584732050
266	H13 Ryd(2p)	0.000252789	-	2.625555707
267	H13 Ryd(2p)	0.000193437	-	1.800896675
268	H14 Val(1S)	0.783376520	-	-0.107339047
269	H14 Ryd(2S)	0.000635854	-	1.085566453
270	H14 Ryd(3S)	0.000141128	-	1.674920338
271	H14 Ryd(2p)	0.000067207	-	2.492496916
272	H14 Ryd(2p)	0.000423021	-	2.723012076
273	H14 Ryd(2p)	0.000198574	-	1.805022452
274	H15 Val(1S)	0.570938821	-	-0.118384144
275	H15 Ryd(2S)	0.000667171	-	1.242043999
276	H15 Ryd(3S)	0.000177045	-	1.704248404
277	H15 Ryd(2p)	0.000151150	-	2.290197516
278	H15 Ryd(2p)	0.000315833	-	2.707655239
279	H15 Ryd(2p)	0.000454634	-	1.735471077
280	O16 Cor(1S)	1.999695029	-	-19.163877957
281	O16 Val(2S)	1.643151045	-	-1.136700201
282	O16 Ryd(3S)	0.000315029	-	1.085683999
283	O16 Ryd(4S)	0.000099154	-	1.451158049
284	O16 Ryd(5S)	0.000000398	-	49.427847772
285	O16 Val(2p)	1.680680723	-	-0.543933801
286	O16 Ryd(3p)	0.001467782	-	0.845244760
287	O16 Ryd(4p)	0.000170164	-	0.920401582
288	O16 Ryd(5p)	0.000036035	-	5.148161708
289	O16 Val(2p)	1.494566566	-	-0.552682930
290	O16 Ryd(3p)	0.001497681	-	0.400234807
291	O16 Ryd(4p)	0.000137089	-	0.841609508
292	O16 Ryd(5p)	0.000039225	-	5.200004300
293	O16 Val(2p)	1.772395822	-	-0.541608193
294	O16 Ryd(3p)	0.002526488	-	0.300057068
295	O16 Ryd(4p)	0.000127974	-	0.722166621
296	O16 Ryd(5p)	0.000001862	-	4.738329158
297	O16 Ryd(3d)	0.003510706	-	1.591272117
298	O16 Ryd(4d)	0.000087854	-	6.725656821
299	O16 Ryd(3d)	0.002680234	-	1.206414880
300	O16 Ryd(4d)	0.000019516	-	6.496350124
301	O16 Ryd(3d)	0.002635969	-	1.353147237
302	O16 Ryd(4d)	0.000036017	-	6.600309884
303	O16 Ryd(3d)	0.007006077	-	1.825223643
304	O16 Ryd(4d)	0.000018605	-	6.808462919
305	O16 Ryd(3d)	0.003263778	-	1.543724136
306	O16 Ryd(4d)	0.000006484	-	6.646982472
307	H17 Val(1S)	0.477280710	-	-0.094408381
308	H17 Ryd(3S)	0.000439644	-	2.040491845
309	H17 Ryd(2S)	0.000256277	-	0.475837662
310	H17 Ryd(2p)	0.000273917	-	2.556520020
311	H17 Ryd(2p)	0.000416264	-	2.047867605
312	H17 Ryd(2p)	0.000642787	-	1.712075057
313	H18 Val(1S)	0.740666609	-	-0.148489671
314	H18 Ryd(2S)	0.000750617	-	0.491336547
315	H18 Ryd(3S)	0.000087130	-	1.933857811
316	H18 Ryd(2p)	0.000151469	-	2.036789401
317	H18 Ryd(2p)	0.000110613	-	1.788692756
318	H18 Ryd(2p)	0.000202932	-	2.351377797
319	H19 Val(1S)	0.739795537	-	-0.147925970
320	H19 Ryd(2S)	0.000733364	-	0.489020454
321	H19 Ryd(3S)	0.000087551	-	1.931782974
322	H19 Ryd(2p)	0.000151081	-	2.040515296
323	H19 Ryd(2p)	0.000120802	-	1.876944443
324	H19 Ryd(2p)	0.000191806	-	2.254379511
325	H20 Val(1S)	0.754403240	-	-0.148841499
326	H20 Ryd(2S)	0.000554976	-	0.540439364
327	H20 Ryd(3S)	0.000091909	-	1.913398434
328	H20 Ryd(2p)	0.000107149	-	1.857015733
329	H20 Ryd(2p)	0.000271306	-	2.635059061
330	H20 Ryd(2p)	0.000163253	-	1.728773167

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(27.00%)p2.70(72.82%)d0.01(0.18%)	0.962196856	-	-0.320422910
2	BD(1)C2(C1) 2s(38.84%)p1.57(61.13%)d0.00(0.03%)	1.040958944	-	-0.359901534
3	BD(1)C1(H18) 1s(23.93%)p3.17(75.95%)d0.01(0.12%)	1.232014273	-	-0.350453024
4	BD(1)H18(C1) 18s(99.98%)p0.00(0.02%)	0.740852126	-	-0.146942576
5	BD(1)C1(H19) 1s(23.93%)p3.17(75.95%)d0.01(0.12%)	1.232389654	-	-0.350530631
6	BD(1)H19(C1) 19s(99.98%)p0.00(0.02%)	0.739980083	-	-0.146380298
7	BD(1)C1(H20) 1s(25.14%)p2.97(74.76%)d0.00(0.10%)	1.231463032	-	-0.348593924
8	BD(1)H20(C1) 20s(99.97%)p0.00(0.03%)	0.754628493	-	-0.147358845
9	BD(1)C2(N3) 2s(33.69%)p1.97(66.21%)d0.00(0.10%)	0.774438461	-	-0.214267967
10	BD(1)N3(C2) 3s(38.16%)p1.62(61.67%)d0.00(0.17%)	1.244649129	-	-0.560388600
11	BD(2)C2(N3) 2s(0.03%)p99.99(99.79%)d6.65(0.19%)	0.785191254	-	-0.338769055
12	BD(2)N3(C2) 3s(0.01%)p99.99(99.90%)d6.07(0.09%)	1.511315229	-	-0.465693196
13	BD(1)C2(O16) 2s(27.45%)p2.64(72.42%)d0.00(0.12%)	0.677359045	-	-0.273849936
14	BD(1)O16(C2) 16s(36.04%)p1.77(63.61%)d0.01(0.36%)	1.344108398	-	-0.735301286
15	BD(1)N3(C4) 3s(37.36%)p1.67(62.56%)d0.00(0.07%)	1.292638140	-	-0.554648683
16	BD(1)C4(N3) 4s(24.41%)p3.09(75.50%)d0.00(0.09%)	0.730342893	-	-0.226490319
17	BD(1)N3(H15) 3s(24.33%)p3.11(75.56%)d0.00(0.10%)	1.419243485	-	-0.555020586
18	BD(1)H15(N3) 15s(99.95%)p0.00(0.05%)	0.571197628	-	-0.113074460
19	BD(1)C4(C5) 4s(36.87%)p1.71(63.07%)d0.00(0.07%)	1.030200509	-	-0.244213713
20	BD(1)C5(C4) 5s(34.37%)p1.91(65.49%)d0.00(0.14%)	0.962971196	-	-0.212317994
21	BD(1)C4(C9) 4s(38.59%)p1.59(61.36%)d0.00(0.05%)	1.034862154	-	-0.249061624
22	BD(1)C9(C4) 9s(33.92%)p1.94(65.94%)d0.00(0.14%)	0.961657634	-	-0.204906294
23	BD(2)C4(C9) 4s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.085355973	-	-0.284564936
24	BD(2)C9(C4) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990462546	-	-0.255568455
25	BD(1)C5(C6) 5s(36.85%)p1.71(63.05%)d0.00(0.10%)	1.015435348	-	-0.214926089
26	BD(1)C6(C5) 6s(35.06%)p1.85(64.82%)d0.00(0.12%)	0.974091073	-	-0.194318292
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.005295325	-	-0.261972770
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.961518750	-	-0.242418430
29	BD(1)C5(H14) 5s(28.63%)p2.49(71.33%)d0.00(0.05%)	1.206412438	-	-0.290030663
30	BD(1)H14(C5) 14s(99.95%)p0.00(0.05%)	0.783765320	-	-0.104934637
31	BD(1)C6(C7) 6s(35.72%)p1.80(64.17%)d0.00(0.11%)	1.003358000	-	-0.200807626
32	BD(1)C7(C6) 7s(35.33%)p1.83(64.56%)d0.00(0.12%)	0.991164883	-	-0.194660224
33	BD(1)C6(H13) 6s(29.10%)p2.44(70.86%)d0.00(0.04%)	1.222230402	-	-0.268706096
34	BD(1)H13(C6) 13s(99.96%)p0.00(0.04%)	0.768394831	-	-0.066519518
35	BD(1)C7(C8) 7s(35.44%)p1.82(64.45%)d0.00(0.12%)	0.993529239	-	-0.194666737
36	BD(1)C8(C7) 8s(35.85%)p1.79(64.04%)d0.00(0.11%)	1.001891969	-	-0.199712761
37	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.938894421	-	-0.238695409
38	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.960569179	-	-0.242168412
39	BD(1)C7(H12) 7s(29.11%)p2.43(70.85%)d0.00(0.05%)	1.221365493	-	-0.263678069
40	BD(1)H12(C7) 12s(99.96%)p0.00(0.04%)	0.770151267	-	-0.061566024
41	BD(1)C8(C9) 8s(35.14%)p1.84(64.74%)d0.00(0.12%)	0.974763959	-	-0.194045690
42	BD(1)C9(C8) 9s(36.27%)p1.75(63.64%)d0.00(0.10%)	1.014360289	-	-0.209388342
43	BD(1)C8(H11) 8s(28.88%)p2.46(71.07%)d0.00(0.05%)	1.220021089	-	-0.265972709
44	BD(1)H11(C8) 11s(99.96%)p0.00(0.04%)	0.770452597	-	-0.065800716
45	BD(1)C9(H10) 9s(29.67%)p2.37(70.28%)d0.00(0.05%)	1.226337634	-	-0.283516527
46	BD(1)H10(C9) 10s(99.96%)p0.00(0.04%)	0.763691185	-	-0.078469692
47	BD(1)O16(H17) 16s(22.10%)p3.51(77.53%)d0.02(0.36%)	1.512025075	-	-0.689312260
48	BD(1)H17(O16) 17s(99.95%)p0.00(0.05%)	0.477520050	-	-0.087953044
49	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999260081	-	-10.231505455
50	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999276985	-	-10.386422726
51	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999176947	-	-14.396663842
52	CR(1)C4 s(100.00%)	1.998906009	-	-10.245094620
53	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999056399	-	-10.181630323
54	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999160284	-	-10.168654951
55	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999154580	-	-10.166659838
56	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999168233	-	-10.168608336
57	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999037849	-	-10.177200018
58	CR(1)O16 s(100.00%)p0.00(0.00%)	1.999694681	-	-19.164466668
59	LP(1)O16 s(41.76%)p1.39(58.07%)d0.00(0.17%)	1.971453904	-	-0.810488781
60	LP(2)O16 s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.783541237	-	-0.544400313
61	RY*(1)C1 s(2.49%)p36.24(90.39%)d2.85(7.12%)	0.002078532	-	0.640182494
62	RY*(2)C1 s(1.28%)p20.69(26.57%)d56.17(72.15%)	0.000556520	-	0.646706897
63	RY*(3)C1 s(22.72%)p2.94(66.70%)d0.47(10.58%)	0.000514925	-	0.584337456
64	RY*(4)C1 s(5.37%)p5.33(28.64%)d12.29(65.99%)	0.000251364	-	0.761390676
65	RY*(5)C1 s(0.03%)p99.99(22.31%)d99.99(77.66%)	0.000228716	-	1.374240031
66	RY*(6)C1 s(18.91%)p2.47(46.65%)d1.82(34.44%)	0.000154427	-	1.845319896
67	RY*(7)C1 s(3.54%)p16.89(59.86%)d10.32(36.59%)	0.000055442	-	2.197683843
68	RY*(8)C1 s(23.54%)p1.35(31.81%)d1.90(44.65%)	0.000028568	-	1.126011923
69	RY*(9)C1 s(2.98%)p19.98(59.58%)d12.56(37.44%)	0.000031715	-	0.687140357
70	RY*(10)C1 s(75.52%)p0.24(17.98%)d0.09(6.50%)	0.000010558	-	0.668478713
71	RY*(11)C1 s(0.18%)p99.99(73.88%)d99.99(25.94%)	0.000009254	-	0.587768574
72	RY*(12)C1 s(3.24%)p16.79(54.47%)d13.04(42.29%)	0.000014139	-	0.915153688
73	RY*(13)C1 s(24.24%)p2.66(64.43%)d0.47(11.33%)	0.000002136	-	1.951675398
74	RY*(14)C1 s(0.37%)p6.09(2.27%)d99.99(97.35%)	0.000000354	-	3.251962924
75	RY*(15)C1 s(99.57%)p0.00(0.40%)d0.00(0.03%)	0.000000158	-	22.627010113
76	RY*(16)C1 s(0.07%)p99.99(19.14%)d99.99(80.78%)	0.000001985	-	2.204025629
77	RY*(17)C1 s(1.36%)p65.95(89.73%)d6.55(8.91%)	0.000007056	-	1.040619794
78	RY*(18)C1 s(0.00%)p1.00(2.59%)d37.64(97.41%)	0.000000140	-	3.150629937
79	RY*(19)C1 s(0.02%)p99.99(97.92%)d95.34(2.06%)	0.000000168	-	2.864881797
80	RY*(20)C1 s(0.18%)p99.99(28.08%)d99.99(71.74%)	0.000001125	-	2.744781552
81	RY*(21)C1 s(14.26%)p0.56(7.94%)d5.46(77.81%)	0.000007467	-	1.250860192
82	RY*(22)C1 s(0.11%)p82.19(9.18%)d99.99(90.71%)	0.000000628	-	2.900686276
83	RY*(1)C2 s(8.43%)p10.75(90.61%)d0.11(0.96%)	0.008191901	-	1.060425233
84	RY*(2)C2 s(4.51%)p19.52(87.95%)d1.67(7.54%)	0.002621251	-	1.278027432
85	RY*(3)C2 s(0.06%)p99.99(9.07%)d99.99(90.87%)	0.002447137	-	2.160909491
86	RY*(4)C2 s(32.58%)p0.81(26.32%)d1.26(41.10%)	0.001867562	-	1.679068353
87	RY*(5)C2 s(8.44%)p4.76(40.17%)d6.09(51.39%)	0.001189688	-	1.715978518
88	RY*(6)C2 s(0.19%)p99.99(67.90%)d99.99(31.91%)	0.000935159	-	0.863557042
89	RY*(7)C2 s(0.55%)p57.08(31.52%)d99.99(67.93%)	0.000572813	-	1.482294785
90	RY*(8)C2 s(36.60%)p1.40(51.07%)d0.34(12.33%)	0.000223923	-	3.334168687
91	RY*(9)C2 s(18.18%)p1.37(24.96%)d3.13(56.86%)	0.000200302	-	2.137476635
92	RY*(10)C2 s(10.86%)p4.32(46.92%)d3.89(42.22%)	0.000074246	-	3.140332148
93	RY*(11)C2 s(54.35%)p0.64(34.59%)d0.20(11.06%)	0.000060756	-	4.479862356
94	RY*(12)C2 s(30.02%)p0.60(17.99%)d1.73(52.00%)	0.000038689	-	5.345411918
95	RY*(13)C2 s(8.74%)p5.95(51.95%)d4.50(39.32%)	0.000013329	-	3.080143635
96	RY*(14)C2 s(6.17%)p11.66(71.97%)d3.54(21.86%)	0.000018897	-	1.133937618
97	RY*(15)C2 s(14.88%)p3.63(53.98%)d2.09(31.14%)	0.000019801	-	3.939624961
98	RY*(16)C2 s(7.44%)p1.72(12.83%)d10.71(79.73%)	0.000013018	-	3.097954894
99	RY*(17)C2 s(0.67%)p23.09(15.52%)d99.99(83.81%)	0.000000735	-	2.790039157
100	RY*(18)C2 s(1.64%)p2.26(3.72%)d57.61(94.64%)	0.000000095	-	2.883955812
101	RY*(19)C2 s(0.59%)p99.99(93.18%)d10.59(6.23%)	0.000000202	-	2.624091272
102	RY*(20)C2 s(28.24%)p0.61(17.31%)d1.93(54.44%)	0.000000869	-	8.503239242
103	RY*(21)C2 s(26.00%)p1.55(40.38%)d1.29(33.61%)	0.000000946	-	2.106408718
104	RY*(22)C2 s(0.84%)p12.51(10.56%)d99.99(88.60%)	0.000000536	-	2.502181608
105	RY*(1)N3 s(2.46%)p38.00(93.65%)d1.58(3.89%)	0.005613879	-	0.967099955
106	RY*(2)N3 s(0.15%)p99.99(67.16%)d99.99(32.69%)	0.002310923	-	0.674418962
107	RY*(3)N3 s(4.49%)p15.56(69.87%)d5.71(25.64%)	0.000912965	-	1.191410779
108	RY*(4)N3 s(1.76%)p20.08(35.26%)d35.87(62.98%)	0.000767365	-	1.142031562
109	RY*(5)N3 s(1.67%)p13.51(22.60%)d45.28(75.72%)	0.000673296	-	1.560127144
110	RY*(6)N3 s(1.71%)p14.39(24.54%)d43.26(73.76%)	0.000402868	-	1.889309478
111	RY*(7)N3 s(8.43%)p1.06(8.96%)d9.80(82.61%)	0.000221467	-	1.224580848
112	RY*(8)N3 s(59.62%)p0.38(22.57%)d0.30(17.81%)	0.000203028	-	1.807149499
113	RY*(9)N3 s(2.18%)p3.12(6.82%)d41.69(91.00%)	0.000108499	-	1.521081703
114	RY*(10)N3 s(1.09%)p66.25(71.95%)d24.83(26.97%)	0.000085553	-	1.585210995
115	RY*(11)N3 s(10.55%)p7.65(80.69%)d0.83(8.76%)	0.000049193	-	3.677253583
116	RY*(12)N3 s(53.54%)p0.47(25.30%)d0.40(21.16%)	0.000057106	-	1.328783159
117	RY*(13)N3 s(6.27%)p2.58(16.16%)d12.38(77.57%)	0.000043412	-	3.667305270
118	RY*(14)N3 s(27.75%)p2.06(57.24%)d0.54(15.00%)	0.000023114	-	1.801625019
119	RY*(15)N3 s(4.91%)p4.24(20.81%)d15.14(74.28%)	0.000016521	-	4.607728436
120	RY*(16)N3 s(0.30%)p99.99(81.89%)d59.07(17.81%)	0.000000636	-	0.872755901
121	RY*(17)N3 s(0.04%)p99.99(99.39%)d13.63(0.57%)	0.000000276	-	3.660929287
122	RY*(18)N3 s(0.06%)p29.58(1.75%)d99.99(98.19%)	0.000000317	-	4.470516616
123	RY*(19)N3 s(10.61%)p6.47(68.70%)d1.95(20.69%)	0.000003176	-	3.679134543
124	RY*(20)N3 s(99.31%)p0.00(0.15%)d0.01(0.54%)	0.000000403	-	35.013100747
125	RY*(21)N3 s(3.06%)p7.73(23.65%)d23.96(73.29%)	0.000008746	-	3.812899213
126	RY*(22)N3 s(0.18%)p6.72(1.20%)d99.99(98.63%)	0.000000402	-	4.769259756
127	RY*(1)C4 s(0.01%)p99.99(94.98%)d99.99(5.01%)	0.007592458	-	1.133032684
128	RY*(2)C4 s(1.62%)p51.86(84.02%)d8.86(14.36%)	0.004610965	-	1.233185244
129	RY*(3)C4 s(0.66%)p99.99(77.38%)d33.22(21.96%)	0.001977838	-	1.045041235
130	RY*(4)C4 s(1.30%)p25.73(33.53%)d50.03(65.17%)	0.001212638	-	2.742066256
131	RY*(5)C4 s(62.14%)p0.12(7.50%)d0.49(30.36%)	0.000835897	-	0.905007633
132	RY*(6)C4 s(6.59%)p1.82(12.01%)d12.36(81.40%)	0.000774985	-	2.378282353
133	RY*(7)C4 s(0.02%)p81.62(1.89%)d99.99(98.09%)	0.000643160	-	2.338582105
134	RY*(8)C4 s(0.14%)p99.99(20.38%)d99.99(79.49%)	0.000399214	-	1.246878950
135	RY*(9)C4 s(24.34%)p0.49(11.93%)d2.62(63.74%)	0.000150698	-	2.608267836
136	RY*(10)C4 s(26.61%)p0.33(8.71%)d2.43(64.69%)	0.000110188	-	3.214069467
137	RY*(11)C4 s(39.58%)p0.29(11.35%)d1.24(49.07%)	0.000087030	-	3.594549167
138	RY*(12)C4 s(1.25%)p38.22(47.64%)d41.01(51.11%)	0.000083360	-	2.461581893
139	RY*(13)C4 s(5.28%)p13.90(73.44%)d4.03(21.28%)	0.000070578	-	2.361631914
140	RY*(14)C4 s(26.19%)p1.76(46.21%)d1.05(27.60%)	0.000032062	-	2.657369141
141	RY*(15)C4 s(0.54%)p99.99(58.33%)d76.63(41.13%)	0.000037287	-	1.343377763
142	RY*(16)C4 s(1.98%)p45.91(90.92%)d3.59(7.10%)	0.000035010	-	2.191524486
143	RY*(17)C4 s(2.51%)p26.59(66.78%)d12.23(30.71%)	0.000014696	-	1.525368708
144	RY*(18)C4 s(0.30%)p99.99(96.79%)d9.63(2.91%)	0.000000609	-	2.665249632
145	RY*(19)C4 s(91.79%)p0.08(7.32%)d0.01(0.90%)	0.000004578	-	16.301532022
146	RY*(20)C4 s(0.40%)p69.52(27.84%)d99.99(71.76%)	0.000002458	-	1.746218669
147	RY*(21)C4 s(0.07%)p99.99(17.95%)d99.99(81.98%)	0.000000610	-	1.725274968
148	RY*(22)C4 s(6.82%)p0.47(3.21%)d13.20(89.98%)	0.000002615	-	3.049252332
149	RY*(1)C5 s(0.19%)p99.99(89.07%)d57.11(10.75%)	0.005563849	-	1.162807758
150	RY*(2)C5 s(0.61%)p99.99(97.58%)d2.93(1.80%)	0.002098797	-	1.122255173
151	RY*(3)C5 s(41.23%)p0.22(9.00%)d1.21(49.77%)	0.001067911	-	1.593798843
152	RY*(4)C5 s(2.56%)p29.96(76.73%)d8.08(20.70%)	0.000975588	-	0.438332189
153	RY*(5)C5 s(0.18%)p60.60(10.74%)d99.99(89.08%)	0.000481767	-	2.082962303
154	RY*(6)C5 s(6.27%)p8.30(52.04%)d6.65(41.69%)	0.000463840	-	1.482617497
155	RY*(7)C5 s(22.50%)p1.74(39.25%)d1.70(38.25%)	0.000218000	-	1.610009982
156	RY*(8)C5 s(33.22%)p0.66(22.03%)d1.35(44.75%)	0.000130792	-	1.855075390
157	RY*(9)C5 s(38.24%)p0.93(35.45%)d0.69(26.31%)	0.000094065	-	1.544009336
158	RY*(10)C5 s(0.07%)p99.99(84.91%)d99.99(15.02%)	0.000056127	-	0.506513199
159	RY*(11)C5 s(7.12%)p4.46(31.77%)d8.58(61.10%)	0.000065767	-	2.254810117
160	RY*(12)C5 s(26.15%)p1.82(47.65%)d1.00(26.20%)	0.000049578	-	2.185209296
161	RY*(13)C5 s(16.63%)p4.23(70.38%)d0.78(12.99%)	0.000013802	-	3.290628505
162	RY*(14)C5 s(2.42%)p12.81(30.99%)d27.52(66.59%)	0.000015998	-	2.596211979
163	RY*(15)C5 s(11.73%)p1.10(12.87%)d6.43(75.40%)	0.000011291	-	2.892813340
164	RY*(16)C5 s(1.57%)p28.98(45.35%)d33.91(53.08%)	0.000011609	-	1.889170949
165	RY*(17)C5 s(0.15%)p99.99(22.06%)d99.99(77.79%)	0.000003432	-	1.093158812
166	RY*(18)C5 s(0.16%)p9.86(1.63%)d99.99(98.21%)	0.000000840	-	2.916747628
167	RY*(19)C5 s(87.90%)p0.12(10.20%)d0.02(1.90%)	0.000001642	-	19.198309516
168	RY*(20)C5 s(0.06%)p99.99(97.66%)d38.51(2.28%)	0.000000664	-	2.623125638
169	RY*(21)C5 s(0.24%)p52.73(12.49%)d99.99(87.27%)	0.000001078	-	1.808976097
170	RY*(22)C5 s(0.95%)p0.32(0.31%)d99.99(98.74%)	0.000001672	-	3.393801977
171	RY*(1)C6 s(0.22%)p99.99(90.38%)d41.79(9.40%)	0.006475030	-	1.144064682
172	RY*(2)C6 s(0.30%)p99.99(99.38%)d1.09(0.33%)	0.002238875	-	1.165781701
173	RY*(3)C6 s(0.04%)p99.99(74.88%)d99.99(25.08%)	0.000625383	-	0.476841043
174	RY*(4)C6 s(55.16%)p0.10(5.40%)d0.71(39.43%)	0.000633087	-	1.899336613
175	RY*(5)C6 s(1.75%)p23.27(40.78%)d32.79(57.47%)	0.000550997	-	1.577880240
176	RY*(6)C6 s(0.05%)p56.09(3.06%)d99.99(96.88%)	0.000374292	-	2.529814421
177	RY*(7)C6 s(33.22%)p0.54(17.80%)d1.47(48.99%)	0.000180599	-	2.511484782
178	RY*(8)C6 s(23.09%)p0.21(4.76%)d3.12(72.14%)	0.000117710	-	1.656030887
179	RY*(9)C6 s(36.48%)p0.66(24.19%)d1.08(39.34%)	0.000057650	-	1.455326832
180	RY*(10)C6 s(2.55%)p10.16(25.86%)d28.11(71.59%)	0.000037384	-	1.039113434
181	RY*(11)C6 s(1.19%)p56.92(67.73%)d26.12(31.08%)	0.000039091	-	2.849791085
182	RY*(12)C6 s(0.41%)p99.99(42.32%)d99.99(57.28%)	0.000023525	-	1.847142463
183	RY*(13)C6 s(11.08%)p4.01(44.39%)d4.02(44.53%)	0.000011675	-	2.961923911
184	RY*(14)C6 s(11.60%)p4.71(54.63%)d2.91(33.77%)	0.000006701	-	1.278109530
185	RY*(15)C6 s(0.01%)p99.99(86.53%)d99.99(13.46%)	0.000000262	-	0.333207282
186	RY*(16)C6 s(0.05%)p99.99(10.64%)d99.99(89.31%)	0.000000153	-	2.102646530
187	RY*(17)C6 s(14.23%)p3.82(54.34%)d2.21(31.43%)	0.000004136	-	2.533361921
188	RY*(18)C6 s(0.02%)p99.99(4.10%)d99.99(95.89%)	0.000000144	-	2.502811027
189	RY*(19)C6 s(7.50%)p6.19(46.43%)d6.14(46.07%)	0.000005039	-	1.574183192
190	RY*(20)C6 s(0.04%)p99.99(97.31%)d75.70(2.66%)	0.000000164	-	2.638166035
191	RY*(21)C6 s(97.57%)p0.01(1.02%)d0.01(1.41%)	0.000001379	-	20.041193058
192	RY*(22)C6 s(3.56%)p1.20(4.28%)d25.88(92.16%)	0.000001446	-	3.183473982
193	RY*(1)C7 s(1.27%)p70.96(90.25%)d6.67(8.48%)	0.006261138	-	1.152783075
194	RY*(2)C7 s(0.01%)p99.99(99.39%)d54.55(0.60%)	0.002171670	-	1.240328113
195	RY*(3)C7 s(0.46%)p99.99(48.72%)d99.99(50.82%)	0.000737439	-	1.250278868
196	RY*(4)C7 s(40.42%)p0.09(3.55%)d1.39(56.04%)	0.000678645	-	1.677262071
197	RY*(5)C7 s(0.26%)p99.99(73.29%)d99.99(26.45%)	0.000578817	-	0.396353726
198	RY*(6)C7 s(0.14%)p3.26(0.44%)d99.99(99.42%)	0.000335756	-	2.727541162
199	RY*(7)C7 s(55.33%)p0.19(10.45%)d0.62(34.22%)	0.000169692	-	2.162504016
200	RY*(8)C7 s(38.25%)p0.11(4.33%)d1.50(57.42%)	0.000119524	-	1.120674120
201	RY*(9)C7 s(0.47%)p99.99(69.94%)d63.24(29.59%)	0.000045365	-	2.901952805
202	RY*(10)C7 s(12.34%)p5.95(73.42%)d1.15(14.24%)	0.000031108	-	4.694190051
203	RY*(11)C7 s(26.50%)p0.87(23.06%)d1.90(50.44%)	0.000033136	-	1.853276590
204	RY*(12)C7 s(0.01%)p1.00(99.45%)d0.01(0.54%)	0.000000287	-	2.631570885
205	RY*(13)C7 s(3.24%)p13.15(42.63%)d16.71(54.13%)	0.000006203	-	1.840116147
206	RY*(14)C7 s(0.99%)p34.70(34.28%)d65.54(64.74%)	0.000010037	-	2.614085838
207	RY*(15)C7 s(0.00%)p1.00(23.75%)d3.21(76.24%)	0.000001870	-	1.149606861
208	RY*(16)C7 s(0.01%)p99.99(2.81%)d99.99(97.18%)	0.000000693	-	2.827792670
209	RY*(17)C7 s(3.14%)p22.57(70.86%)d8.28(26.00%)	0.000000771	-	1.359967240
210	RY*(18)C7 s(0.09%)p8.87(0.75%)d99.99(99.16%)	0.000000543	-	1.495631882
211	RY*(19)C7 s(85.18%)p0.11(9.65%)d0.06(5.17%)	0.000000947	-	18.390556425
212	RY*(20)C7 s(30.64%)p0.59(17.93%)d1.68(51.43%)	0.000003531	-	2.329658270
213	RY*(21)C7 s(0.00%)p1.00(99.48%)d0.01(0.52%)	0.000000075	-	0.280569782
214	RY*(22)C7 s(1.40%)p1.27(1.77%)d69.28(96.83%)	0.000000699	-	3.343074979
215	RY*(1)C8 s(0.19%)p99.99(90.15%)d50.27(9.66%)	0.006371500	-	1.128651202
216	RY*(2)C8 s(0.04%)p99.99(99.53%)d12.21(0.44%)	0.002168158	-	1.194445773
217	RY*(3)C8 s(45.84%)p0.26(11.91%)d0.92(42.25%)	0.000663124	-	1.719862527
218	RY*(4)C8 s(0.88%)p81.34(71.75%)d31.02(27.37%)	0.000587849	-	0.398659825
219	RY*(5)C8 s(5.27%)p7.59(39.98%)d10.39(54.75%)	0.000562634	-	1.751782104
220	RY*(6)C8 s(0.32%)p12.76(4.08%)d99.99(95.60%)	0.000367999	-	2.679290680
221	RY*(7)C8 s(52.50%)p0.26(13.88%)d0.64(33.62%)	0.000176001	-	2.897559170
222	RY*(8)C8 s(30.95%)p0.10(3.17%)d2.13(65.88%)	0.000123496	-	1.541268081
223	RY*(9)C8 s(27.85%)p0.96(26.69%)d1.63(45.47%)	0.000064904	-	1.330171723
224	RY*(10)C8 s(2.34%)p24.62(57.60%)d17.12(40.06%)	0.000032649	-	2.171500759
225	RY*(11)C8 s(2.00%)p31.04(62.07%)d17.97(35.93%)	0.000026568	-	3.249220972
226	RY*(12)C8 s(6.04%)p8.16(49.33%)d7.38(44.63%)	0.000013050	-	1.734500777
227	RY*(13)C8 s(0.43%)p64.64(27.52%)d99.99(72.05%)	0.000022882	-	1.043850857
228	RY*(14)C8 s(0.20%)p99.99(82.89%)d85.19(16.91%)	0.000000652	-	0.518074481
229	RY*(15)C8 s(1.40%)p35.32(49.41%)d35.16(49.19%)	0.000007384	-	1.711186443
230	RY*(16)C8 s(9.23%)p6.78(62.58%)d3.05(28.19%)	0.000006134	-	2.552551593
231	RY*(17)C8 s(0.14%)p99.99(15.83%)d99.99(84.03%)	0.000000902	-	1.572274112
232	RY*(18)C8 s(0.04%)p62.29(2.20%)d99.99(97.77%)	0.000000340	-	2.809284420
233	RY*(19)C8 s(19.06%)p1.18(22.45%)d3.07(58.49%)	0.000003618	-	2.435607024
234	RY*(20)C8 s(0.12%)p99.99(96.60%)d26.91(3.28%)	0.000000528	-	2.597121226
235	RY*(21)C8 s(94.73%)p0.04(3.71%)d0.02(1.57%)	0.000001237	-	19.197785081
236	RY*(22)C8 s(0.57%)p12.16(6.87%)d99.99(92.56%)	0.000000820	-	3.187048740
237	RY*(1)C9 s(0.33%)p99.99(88.77%)d33.37(10.90%)	0.005267543	-	1.157731941
238	RY*(2)C9 s(0.15%)p99.99(98.02%)d11.92(1.82%)	0.002396024	-	1.193417715
239	RY*(3)C9 s(8.53%)p8.12(69.24%)d2.61(22.23%)	0.001006385	-	0.679663118
240	RY*(4)C9 s(44.22%)p0.36(15.73%)d0.91(40.04%)	0.000910555	-	1.419313507
241	RY*(5)C9 s(3.21%)p19.36(62.06%)d10.84(34.73%)	0.000429987	-	1.688894794
242	RY*(6)C9 s(0.32%)p4.71(1.50%)d99.99(98.18%)	0.000433902	-	2.148826513
243	RY*(7)C9 s(4.75%)p13.20(62.69%)d6.86(32.56%)	0.000242882	-	1.167078732
244	RY*(8)C9 s(37.16%)p0.39(14.60%)d1.30(48.25%)	0.000174514	-	1.589250384
245	RY*(9)C9 s(41.00%)p0.60(24.42%)d0.84(34.58%)	0.000113099	-	2.287454473
246	RY*(10)C9 s(1.17%)p35.94(42.22%)d48.19(56.61%)	0.000096421	-	2.120709555
247	RY*(11)C9 s(19.90%)p1.67(33.29%)d2.35(46.81%)	0.000046331	-	2.695482139
248	RY*(12)C9 s(0.16%)p99.99(94.94%)d29.90(4.89%)	0.000043654	-	0.461901410
249	RY*(13)C9 s(1.93%)p22.31(43.10%)d28.46(54.97%)	0.000020392	-	2.558697345
250	RY*(14)C9 s(10.52%)p5.89(62.00%)d2.61(27.49%)	0.000012811	-	2.341289744
251	RY*(15)C9 s(17.68%)p0.60(10.61%)d4.05(71.70%)	0.000016908	-	2.741275932
252	RY*(16)C9 s(1.41%)p6.97(9.85%)d62.85(88.74%)	0.000003094	-	2.027645409
253	RY*(17)C9 s(4.16%)p2.87(11.95%)d20.15(83.89%)	0.000003069	-	1.424768333
254	RY*(18)C9 s(1.71%)p0.37(0.63%)d57.06(97.66%)	0.000001025	-	2.588328475
255	RY*(19)C9 s(0.14%)p99.99(98.32%)d10.56(1.53%)	0.000000612	-	2.644384239
256	RY*(20)C9 s(4.92%)p9.96(49.01%)d9.36(46.07%)	0.000008582	-	2.077596330
257	RY*(21)C9 s(91.65%)p0.07(6.81%)d0.02(1.53%)	0.000002287	-	19.670595745
258	RY*(22)C9 s(5.09%)p0.09(0.43%)d18.55(94.47%)	0.000001673	-	3.277737354
259	RY*(1)H10 s(99.07%)p0.01(0.93%)	0.000611789	-	1.321242651
260	RY*(2)H10 s(25.51%)p2.92(74.49%)	0.000207605	-	1.813939332
261	RY*(3)H10 s(58.44%)p0.71(41.56%)	0.000169228	-	1.899703211
262	RY*(4)H10 s(10.46%)p8.56(89.54%)	0.000039092	-	2.438946440
263	RY*(5)H10 s(6.55%)p14.27(93.45%)	0.000038860	-	2.395205376
264	RY*(1)H11 s(97.20%)p0.03(2.80%)	0.000415776	-	1.078733621
265	RY*(2)H11 s(0.73%)p99.99(99.27%)	0.000192265	-	1.795465218
266	RY*(3)H11 s(93.06%)p0.07(6.94%)	0.000166771	-	2.040108896
267	RY*(4)H11 s(8.09%)p11.37(91.91%)	0.000034712	-	2.493254351
268	RY*(5)H11 s(0.97%)p99.99(99.03%)	0.000043408	-	2.460104826
269	RY*(1)H12 s(94.53%)p0.06(5.47%)	0.000332816	-	1.134929217
270	RY*(2)H12 s(0.00%)p1.00(100.00%)	0.000189459	-	1.799212802
271	RY*(3)H12 s(95.29%)p0.05(4.71%)	0.000164871	-	2.027034189
272	RY*(4)H12 s(0.01%)p99.99(99.99%)	0.000046266	-	2.436069196
273	RY*(5)H12 s(10.21%)p8.79(89.79%)	0.000027544	-	2.440315792
274	RY*(1)H13 s(97.03%)p0.03(2.97%)	0.000401479	-	1.071767653
275	RY*(2)H13 s(0.05%)p99.99(99.95%)	0.000192349	-	1.795888831
276	RY*(3)H13 s(93.02%)p0.08(6.98%)	0.000172894	-	2.034114204
277	RY*(4)H13 s(6.49%)p14.42(93.51%)	0.000041719	-	2.448150795
278	RY*(5)H13 s(3.45%)p28.01(96.55%)	0.000038470	-	2.475032643
279	RY*(1)H14 s(99.98%)p0.00(0.02%)	0.000636728	-	1.092123308
280	RY*(2)H14 s(0.47%)p99.99(99.53%)	0.000198406	-	1.800275849
281	RY*(3)H14 s(82.41%)p0.21(17.59%)	0.000161507	-	2.014905338
282	RY*(4)H14 s(16.93%)p4.91(83.07%)	0.000044342	-	2.394720367
283	RY*(5)H14 s(0.26%)p99.99(99.74%)	0.000036002	-	2.476588961
284	RY*(1)H15 s(98.29%)p0.02(1.71%)	0.000685348	-	1.251364955
285	RY*(2)H15 s(0.03%)p99.99(99.97%)	0.000457432	-	1.720380554
286	RY*(3)H15 s(87.54%)p0.14(12.46%)	0.000198457	-	1.958298963
287	RY*(4)H15 s(1.99%)p49.15(98.01%)	0.000140972	-	2.310299051
288	RY*(5)H15 s(12.19%)p7.20(87.81%)	0.000024817	-	2.433963027
289	RY*(1)O16 s(0.03%)p99.99(95.76%)d99.99(4.21%)	0.002483358	-	0.366843122
290	RY*(2)O16 s(2.23%)p41.57(92.81%)d2.22(4.96%)	0.001536067	-	0.969335741
291	RY*(3)O16 s(38.51%)p1.54(59.26%)d0.06(2.23%)	0.000445809	-	0.519197457
292	RY*(4)O16 s(21.77%)p0.81(17.60%)d2.78(60.63%)	0.000294948	-	1.409770069
293	RY*(5)O16 s(0.82%)p8.66(7.11%)d99.99(92.07%)	0.000191772	-	1.356067786
294	RY*(6)O16 s(4.83%)p15.59(75.23%)d4.13(19.94%)	0.000137925	-	1.268092870
295	RY*(7)O16 s(18.43%)p2.95(54.41%)d1.47(27.16%)	0.000074781	-	1.663213334
296	RY*(8)O16 s(0.94%)p46.74(44.10%)d58.26(54.96%)	0.000074858	-	1.886637738
297	RY*(9)O16 s(26.95%)p1.48(39.82%)d1.23(33.23%)	0.000041004	-	1.837715477
298	RY*(10)O16 s(9.04%)p9.16(82.77%)d0.91(8.20%)	0.000024118	-	1.103395047
299	RY*(11)O16 s(7.02%)p2.94(20.62%)d10.31(72.36%)	0.000025173	-	2.401376894
300	RY*(12)O16 s(0.03%)p99.99(99.60%)d13.83(0.37%)	0.000000187	-	4.696858112
301	RY*(13)O16 s(99.92%)p0.00(0.07%)d0.00(0.01%)	0.000000013	-	49.361866136
302	RY*(14)O16 s(0.09%)p60.83(5.17%)d99.99(94.74%)	0.000004195	-	6.111884529
303	RY*(15)O16 s(0.56%)p99.99(82.95%)d29.18(16.48%)	0.000004561	-	4.236179603
304	RY*(16)O16 s(0.00%)p1.00(0.15%)d99.99(99.84%)	0.000000109	-	6.314290654
305	RY*(17)O16 s(0.10%)p25.33(2.44%)d99.99(97.47%)	0.000000201	-	1.355308552
306	RY*(18)O16 s(0.12%)p72.11(8.84%)d99.99(91.04%)	0.000001273	-	6.049104341
307	RY*(19)O16 s(0.22%)p99.99(94.34%)d24.61(5.44%)	0.000001374	-	4.889018477
308	RY*(20)O16 s(0.01%)p99.99(1.41%)d99.99(98.58%)	0.000000560	-	6.598780274
309	RY*(21)O16 s(68.08%)p0.23(15.36%)d0.24(16.56%)	0.000007065	-	0.962247908
310	RY*(22)O16 s(0.40%)p3.09(1.25%)d99.99(98.35%)	0.000000664	-	6.526425670
311	RY*(1)H17 s(0.19%)p99.99(99.81%)	0.000648245	-	1.703768545
312	RY*(2)H17 s(56.08%)p0.78(43.92%)	0.000534069	-	1.972141225
313	RY*(3)H17 s(64.86%)p0.54(35.14%)	0.000365852	-	1.593463216
314	RY*(4)H17 s(69.10%)p0.45(30.90%)	0.000230930	-	1.178144863
315	RY*(5)H17 s(9.83%)p9.17(90.17%)	0.000010453	-	2.378819004
316	RY*(1)H18 s(97.01%)p0.03(2.99%)	0.000772772	-	0.576844725
317	RY*(2)H18 s(20.94%)p3.77(79.06%)	0.000121651	-	1.794491236
318	RY*(3)H18 s(0.30%)p99.99(99.70%)	0.000107513	-	1.778421721
319	RY*(4)H18 s(70.50%)p0.42(29.50%)	0.000084055	-	2.131942409
320	RY*(5)H18 s(11.26%)p7.88(88.74%)	0.000031254	-	2.318807126
321	RY*(1)H19 s(97.10%)p0.03(2.90%)	0.000754301	-	0.571980017
322	RY*(2)H19 s(21.63%)p3.62(78.37%)	0.000121444	-	1.792718562
323	RY*(3)H19 s(0.34%)p99.99(99.66%)	0.000106912	-	1.771726584
324	RY*(4)H19 s(70.14%)p0.43(29.86%)	0.000083763	-	2.126160538
325	RY*(5)H19 s(10.82%)p8.24(89.18%)	0.000033639	-	2.328511305
326	RY*(1)H20 s(97.36%)p0.03(2.64%)	0.000569097	-	0.622694484
327	RY*(2)H20 s(0.06%)p99.99(99.94%)	0.000161946	-	1.716926210
328	RY*(3)H20 s(0.05%)p99.99(99.95%)	0.000104637	-	1.864754539
329	RY*(4)H20 s(93.21%)p0.07(6.79%)	0.000095981	-	2.096685084
330	RY*(5)H20 s(9.34%)p9.71(90.66%)	0.000031679	-	2.372142787

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1105, 1106	1.984315196	-	-0.876237642
2	BD(1)C1-H18	1107, 1108	1.965902155	-	-0.700480688
3	BD(1)C1-H19	1109, 1110	1.965326655	-	-0.700217026
4	BD(1)C1-H20	1111, 1112	1.981843295	-	-0.707274412
5	BD(1)C2-N3	1113, 1114	1.987411261	-	-1.112650445
6	BD(2)C2-N3	1115, 1116	1.953350586	-	-0.572403350
7	BD(1)C2-O16	1117, 1118	1.993742580	-	-1.199318612
8	BD(1)N3-C4	1119, 1120	1.985116602	-	-0.976666701
9	BD(1)N3-H15	1121, 1122	1.975928017	-	-0.855859091
10	BD(1)C4-C5	1123, 1124	1.971951477	-	-0.858549426
11	BD(1)C4-C9	1125, 1126	1.973120620	-	-0.861441436
12	BD(2)C4-C9	1127, 1128	1.666097843	-	-0.412191155
13	BD(1)C5-C6	1129, 1130	1.975591076	-	-0.845037333
14	BD(2)C5-C6	1131, 1132	1.661387123	-	-0.394388735
15	BD(1)C5-H14	1133, 1134	1.976830741	-	-0.670433574
16	BD(1)C6-C7	1135, 1136	1.979442527	-	-0.833212269
17	BD(1)C6-H13	1137, 1138	1.977901298	-	-0.646192193
18	BD(1)C7-C8	1139, 1140	1.980296316	-	-0.834051568
19	BD(2)C7-C8	1141, 1142	1.607947291	-	-0.381715346
20	BD(1)C7-H12	1143, 1144	1.978659558	-	-0.642452005
21	BD(1)C8-C9	1145, 1146	1.974367104	-	-0.839081087
22	BD(1)C8-H11	1147, 1148	1.977736494	-	-0.643995814
23	BD(1)C9-H10	1149, 1150	1.976971641	-	-0.665108424
24	BD(1)O16-H17	1151, 1152	1.983754542	-	-0.963680346
25	CR(1)C1	1153	1.999260081	-	-10.231505455
26	CR(1)C2	1154	1.999276985	-	-10.386422726
27	CR(1)N3	1155	1.999176947	-	-14.396663842
28	CR(1)C4	1156	1.998906009	-	-10.245094620
29	CR(1)C5	1157	1.999056399	-	-10.181630323
30	CR(1)C6	1158	1.999160284	-	-10.168654951
31	CR(1)C7	1159	1.999154580	-	-10.166659838
32	CR(1)C8	1160	1.999168233	-	-10.168608336
33	CR(1)C9	1161	1.999037849	-	-10.177200018
34	CR(1)O16	1162	1.999694681	-	-19.164466668
35	LP(1)O16	1163	1.971453903	-	-0.810488781
36	LP(2)O16	1164	1.783541237	-	-0.544400313
37	RY*(1)C1	1165	0.002078532	-	0.640182494
38	RY*(2)C1	1166	0.000556520	-	0.646706897
39	RY*(3)C1	1167	0.000514925	-	0.584337456
40	RY*(4)C1	1168	0.000251364	-	0.761390676
41	RY*(5)C1	1169	0.000228716	-	1.374240031
42	RY*(6)C1	1170	0.000154427	-	1.845319896
43	RY*(7)C1	1171	0.000055442	-	2.197683843
44	RY*(8)C1	1172	0.000028568	-	1.126011923
45	RY*(9)C1	1173	0.000031715	-	0.687140357
46	RY*(10)C1	1174	0.000010558	-	0.668478713
47	RY*(11)C1	1175	0.000009254	-	0.587768574
48	RY*(12)C1	1176	0.000014139	-	0.915153688
49	RY*(13)C1	1177	0.000002136	-	1.951675398
50	RY*(14)C1	1178	0.000000354	-	3.251962924
51	RY*(15)C1	1179	0.000000158	-	22.627010113
52	RY*(16)C1	1180	0.000001985	-	2.204025629
53	RY*(17)C1	1181	0.000007056	-	1.040619794
54	RY*(18)C1	1182	0.000000140	-	3.150629937
55	RY*(19)C1	1183	0.000000168	-	2.864881797
56	RY*(20)C1	1184	0.000001125	-	2.744781552
57	RY*(21)C1	1185	0.000007467	-	1.250860192
58	RY*(22)C1	1186	0.000000628	-	2.900686276
59	RY*(1)C2	1187	0.008191901	-	1.060425233
60	RY*(2)C2	1188	0.002621251	-	1.278027432
61	RY*(3)C2	1189	0.002447137	-	2.160909491
62	RY*(4)C2	1190	0.001867562	-	1.679068353
63	RY*(5)C2	1191	0.001189688	-	1.715978518
64	RY*(6)C2	1192	0.000935159	-	0.863557042
65	RY*(7)C2	1193	0.000572813	-	1.482294785
66	RY*(8)C2	1194	0.000223923	-	3.334168687
67	RY*(9)C2	1195	0.000200302	-	2.137476635
68	RY*(10)C2	1196	0.000074246	-	3.140332148
69	RY*(11)C2	1197	0.000060756	-	4.479862356
70	RY*(12)C2	1198	0.000038689	-	5.345411918
71	RY*(13)C2	1199	0.000013329	-	3.080143635
72	RY*(14)C2	1200	0.000018897	-	1.133937618
73	RY*(15)C2	1201	0.000019801	-	3.939624961
74	RY*(16)C2	1202	0.000013018	-	3.097954894
75	RY*(17)C2	1203	0.000000735	-	2.790039157
76	RY*(18)C2	1204	0.000000095	-	2.883955812
77	RY*(19)C2	1205	0.000000202	-	2.624091272
78	RY*(20)C2	1206	0.000000869	-	8.503239242
79	RY*(21)C2	1207	0.000000946	-	2.106408718
80	RY*(22)C2	1208	0.000000536	-	2.502181608
81	RY*(1)N3	1209	0.005613879	-	0.967099955
82	RY*(2)N3	1210	0.002310923	-	0.674418962
83	RY*(3)N3	1211	0.000912965	-	1.191410779
84	RY*(4)N3	1212	0.000767365	-	1.142031562
85	RY*(5)N3	1213	0.000673296	-	1.560127144
86	RY*(6)N3	1214	0.000402868	-	1.889309478
87	RY*(7)N3	1215	0.000221467	-	1.224580848
88	RY*(8)N3	1216	0.000203028	-	1.807149499
89	RY*(9)N3	1217	0.000108499	-	1.521081703
90	RY*(10)N3	1218	0.000085553	-	1.585210995
91	RY*(11)N3	1219	0.000049193	-	3.677253583
92	RY*(12)N3	1220	0.000057106	-	1.328783159
93	RY*(13)N3	1221	0.000043412	-	3.667305270
94	RY*(14)N3	1222	0.000023114	-	1.801625019
95	RY*(15)N3	1223	0.000016521	-	4.607728436
96	RY*(16)N3	1224	0.000000636	-	0.872755901
97	RY*(17)N3	1225	0.000000276	-	3.660929287
98	RY*(18)N3	1226	0.000000317	-	4.470516616
99	RY*(19)N3	1227	0.000003176	-	3.679134543
100	RY*(20)N3	1228	0.000000403	-	35.013100747
101	RY*(21)N3	1229	0.000008746	-	3.812899213
102	RY*(22)N3	1230	0.000000402	-	4.769259756
103	RY*(1)C4	1231	0.007592458	-	1.133032684
104	RY*(2)C4	1232	0.004610965	-	1.233185244
105	RY*(3)C4	1233	0.001977838	-	1.045041235
106	RY*(4)C4	1234	0.001212638	-	2.742066256
107	RY*(5)C4	1235	0.000835897	-	0.905007633
108	RY*(6)C4	1236	0.000774985	-	2.378282353
109	RY*(7)C4	1237	0.000643160	-	2.338582105
110	RY*(8)C4	1238	0.000399214	-	1.246878950
111	RY*(9)C4	1239	0.000150698	-	2.608267836
112	RY*(10)C4	1240	0.000110188	-	3.214069467
113	RY*(11)C4	1241	0.000087030	-	3.594549167
114	RY*(12)C4	1242	0.000083360	-	2.461581893
115	RY*(13)C4	1243	0.000070578	-	2.361631914
116	RY*(14)C4	1244	0.000032062	-	2.657369141
117	RY*(15)C4	1245	0.000037287	-	1.343377763
118	RY*(16)C4	1246	0.000035010	-	2.191524486
119	RY*(17)C4	1247	0.000014696	-	1.525368708
120	RY*(18)C4	1248	0.000000609	-	2.665249632
121	RY*(19)C4	1249	0.000004578	-	16.301532022
122	RY*(20)C4	1250	0.000002458	-	1.746218669
123	RY*(21)C4	1251	0.000000610	-	1.725274968
124	RY*(22)C4	1252	0.000002615	-	3.049252332
125	RY*(1)C5	1253	0.005563849	-	1.162807758
126	RY*(2)C5	1254	0.002098797	-	1.122255173
127	RY*(3)C5	1255	0.001067911	-	1.593798843
128	RY*(4)C5	1256	0.000975588	-	0.438332189
129	RY*(5)C5	1257	0.000481767	-	2.082962303
130	RY*(6)C5	1258	0.000463840	-	1.482617497
131	RY*(7)C5	1259	0.000218000	-	1.610009982
132	RY*(8)C5	1260	0.000130792	-	1.855075390
133	RY*(9)C5	1261	0.000094065	-	1.544009336
134	RY*(10)C5	1262	0.000056127	-	0.506513199
135	RY*(11)C5	1263	0.000065767	-	2.254810117
136	RY*(12)C5	1264	0.000049578	-	2.185209296
137	RY*(13)C5	1265	0.000013802	-	3.290628505
138	RY*(14)C5	1266	0.000015998	-	2.596211979
139	RY*(15)C5	1267	0.000011291	-	2.892813340
140	RY*(16)C5	1268	0.000011609	-	1.889170949
141	RY*(17)C5	1269	0.000003432	-	1.093158812
142	RY*(18)C5	1270	0.000000840	-	2.916747628
143	RY*(19)C5	1271	0.000001642	-	19.198309516
144	RY*(20)C5	1272	0.000000664	-	2.623125638
145	RY*(21)C5	1273	0.000001078	-	1.808976097
146	RY*(22)C5	1274	0.000001672	-	3.393801977
147	RY*(1)C6	1275	0.006475030	-	1.144064682
148	RY*(2)C6	1276	0.002238875	-	1.165781701
149	RY*(3)C6	1277	0.000625383	-	0.476841043
150	RY*(4)C6	1278	0.000633087	-	1.899336613
151	RY*(5)C6	1279	0.000550997	-	1.577880240
152	RY*(6)C6	1280	0.000374292	-	2.529814421
153	RY*(7)C6	1281	0.000180599	-	2.511484782
154	RY*(8)C6	1282	0.000117710	-	1.656030887
155	RY*(9)C6	1283	0.000057650	-	1.455326832
156	RY*(10)C6	1284	0.000037384	-	1.039113434
157	RY*(11)C6	1285	0.000039091	-	2.849791085
158	RY*(12)C6	1286	0.000023525	-	1.847142463
159	RY*(13)C6	1287	0.000011675	-	2.961923911
160	RY*(14)C6	1288	0.000006701	-	1.278109530
161	RY*(15)C6	1289	0.000000262	-	0.333207282
162	RY*(16)C6	1290	0.000000153	-	2.102646530
163	RY*(17)C6	1291	0.000004136	-	2.533361921
164	RY*(18)C6	1292	0.000000144	-	2.502811027
165	RY*(19)C6	1293	0.000005039	-	1.574183192
166	RY*(20)C6	1294	0.000000164	-	2.638166035
167	RY*(21)C6	1295	0.000001379	-	20.041193058
168	RY*(22)C6	1296	0.000001446	-	3.183473982
169	RY*(1)C7	1297	0.006261138	-	1.152783075
170	RY*(2)C7	1298	0.002171670	-	1.240328113
171	RY*(3)C7	1299	0.000737439	-	1.250278868
172	RY*(4)C7	1300	0.000678645	-	1.677262071
173	RY*(5)C7	1301	0.000578817	-	0.396353726
174	RY*(6)C7	1302	0.000335756	-	2.727541162
175	RY*(7)C7	1303	0.000169692	-	2.162504016
176	RY*(8)C7	1304	0.000119524	-	1.120674120
177	RY*(9)C7	1305	0.000045365	-	2.901952805
178	RY*(10)C7	1306	0.000031108	-	4.694190051
179	RY*(11)C7	1307	0.000033136	-	1.853276590
180	RY*(12)C7	1308	0.000000287	-	2.631570885
181	RY*(13)C7	1309	0.000006203	-	1.840116147
182	RY*(14)C7	1310	0.000010037	-	2.614085838
183	RY*(15)C7	1311	0.000001870	-	1.149606861
184	RY*(16)C7	1312	0.000000693	-	2.827792670
185	RY*(17)C7	1313	0.000000771	-	1.359967240
186	RY*(18)C7	1314	0.000000543	-	1.495631882
187	RY*(19)C7	1315	0.000000947	-	18.390556425
188	RY*(20)C7	1316	0.000003531	-	2.329658270
189	RY*(21)C7	1317	0.000000075	-	0.280569782
190	RY*(22)C7	1318	0.000000699	-	3.343074979
191	RY*(1)C8	1319	0.006371500	-	1.128651202
192	RY*(2)C8	1320	0.002168158	-	1.194445773
193	RY*(3)C8	1321	0.000663124	-	1.719862527
194	RY*(4)C8	1322	0.000587849	-	0.398659825
195	RY*(5)C8	1323	0.000562634	-	1.751782104
196	RY*(6)C8	1324	0.000367999	-	2.679290680
197	RY*(7)C8	1325	0.000176001	-	2.897559170
198	RY*(8)C8	1326	0.000123496	-	1.541268081
199	RY*(9)C8	1327	0.000064904	-	1.330171723
200	RY*(10)C8	1328	0.000032649	-	2.171500759
201	RY*(11)C8	1329	0.000026568	-	3.249220972
202	RY*(12)C8	1330	0.000013050	-	1.734500777
203	RY*(13)C8	1331	0.000022882	-	1.043850857
204	RY*(14)C8	1332	0.000000652	-	0.518074481
205	RY*(15)C8	1333	0.000007384	-	1.711186443
206	RY*(16)C8	1334	0.000006134	-	2.552551593
207	RY*(17)C8	1335	0.000000902	-	1.572274112
208	RY*(18)C8	1336	0.000000340	-	2.809284420
209	RY*(19)C8	1337	0.000003618	-	2.435607024
210	RY*(20)C8	1338	0.000000528	-	2.597121226
211	RY*(21)C8	1339	0.000001237	-	19.197785081
212	RY*(22)C8	1340	0.000000820	-	3.187048740
213	RY*(1)C9	1341	0.005267543	-	1.157731941
214	RY*(2)C9	1342	0.002396024	-	1.193417715
215	RY*(3)C9	1343	0.001006385	-	0.679663118
216	RY*(4)C9	1344	0.000910555	-	1.419313507
217	RY*(5)C9	1345	0.000429987	-	1.688894794
218	RY*(6)C9	1346	0.000433902	-	2.148826513
219	RY*(7)C9	1347	0.000242882	-	1.167078732
220	RY*(8)C9	1348	0.000174514	-	1.589250384
221	RY*(9)C9	1349	0.000113099	-	2.287454473
222	RY*(10)C9	1350	0.000096421	-	2.120709555
223	RY*(11)C9	1351	0.000046331	-	2.695482139
224	RY*(12)C9	1352	0.000043654	-	0.461901410
225	RY*(13)C9	1353	0.000020392	-	2.558697345
226	RY*(14)C9	1354	0.000012811	-	2.341289744
227	RY*(15)C9	1355	0.000016908	-	2.741275932
228	RY*(16)C9	1356	0.000003094	-	2.027645409
229	RY*(17)C9	1357	0.000003069	-	1.424768333
230	RY*(18)C9	1358	0.000001025	-	2.588328475
231	RY*(19)C9	1359	0.000000612	-	2.644384239
232	RY*(20)C9	1360	0.000008582	-	2.077596330
233	RY*(21)C9	1361	0.000002287	-	19.670595745
234	RY*(22)C9	1362	0.000001673	-	3.277737354
235	RY*(1)H10	1363	0.000611789	-	1.321242651
236	RY*(2)H10	1364	0.000207605	-	1.813939332
237	RY*(3)H10	1365	0.000169228	-	1.899703211
238	RY*(4)H10	1366	0.000039092	-	2.438946440
239	RY*(5)H10	1367	0.000038860	-	2.395205376
240	RY*(1)H11	1368	0.000415776	-	1.078733621
241	RY*(2)H11	1369	0.000192265	-	1.795465218
242	RY*(3)H11	1370	0.000166771	-	2.040108896
243	RY*(4)H11	1371	0.000034712	-	2.493254351
244	RY*(5)H11	1372	0.000043408	-	2.460104826
245	RY*(1)H12	1373	0.000332816	-	1.134929217
246	RY*(2)H12	1374	0.000189459	-	1.799212802
247	RY*(3)H12	1375	0.000164871	-	2.027034189
248	RY*(4)H12	1376	0.000046266	-	2.436069196
249	RY*(5)H12	1377	0.000027544	-	2.440315792
250	RY*(1)H13	1378	0.000401479	-	1.071767653
251	RY*(2)H13	1379	0.000192349	-	1.795888831
252	RY*(3)H13	1380	0.000172894	-	2.034114204
253	RY*(4)H13	1381	0.000041719	-	2.448150795
254	RY*(5)H13	1382	0.000038470	-	2.475032643
255	RY*(1)H14	1383	0.000636728	-	1.092123308
256	RY*(2)H14	1384	0.000198406	-	1.800275849
257	RY*(3)H14	1385	0.000161507	-	2.014905338
258	RY*(4)H14	1386	0.000044342	-	2.394720367
259	RY*(5)H14	1387	0.000036002	-	2.476588961
260	RY*(1)H15	1388	0.000685348	-	1.251364955
261	RY*(2)H15	1389	0.000457432	-	1.720380554
262	RY*(3)H15	1390	0.000198457	-	1.958298963
263	RY*(4)H15	1391	0.000140972	-	2.310299051
264	RY*(5)H15	1392	0.000024817	-	2.433963027
265	RY*(1)O16	1393	0.002483358	-	0.366843122
266	RY*(2)O16	1394	0.001536067	-	0.969335741
267	RY*(3)O16	1395	0.000445809	-	0.519197457
268	RY*(4)O16	1396	0.000294948	-	1.409770069
269	RY*(5)O16	1397	0.000191772	-	1.356067786
270	RY*(6)O16	1398	0.000137925	-	1.268092870
271	RY*(7)O16	1399	0.000074781	-	1.663213334
272	RY*(8)O16	1400	0.000074858	-	1.886637738
273	RY*(9)O16	1401	0.000041004	-	1.837715477
274	RY*(10)O16	1402	0.000024118	-	1.103395047
275	RY*(11)O16	1403	0.000025173	-	2.401376894
276	RY*(12)O16	1404	0.000000187	-	4.696858112
277	RY*(13)O16	1405	0.000000013	-	49.361866136
278	RY*(14)O16	1406	0.000004195	-	6.111884529
279	RY*(15)O16	1407	0.000004561	-	4.236179603
280	RY*(16)O16	1408	0.000000109	-	6.314290654
281	RY*(17)O16	1409	0.000000201	-	1.355308552
282	RY*(18)O16	1410	0.000001273	-	6.049104341
283	RY*(19)O16	1411	0.000001374	-	4.889018477
284	RY*(20)O16	1412	0.000000560	-	6.598780274
285	RY*(21)O16	1413	0.000007065	-	0.962247908
286	RY*(22)O16	1414	0.000000664	-	6.526425670
287	RY*(1)H17	1415	0.000648245	-	1.703768545
288	RY*(2)H17	1416	0.000534069	-	1.972141225
289	RY*(3)H17	1417	0.000365852	-	1.593463216
290	RY*(4)H17	1418	0.000230930	-	1.178144863
291	RY*(5)H17	1419	0.000010453	-	2.378819004
292	RY*(1)H18	1420	0.000772772	-	0.576844725
293	RY*(2)H18	1421	0.000121651	-	1.794491236
294	RY*(3)H18	1422	0.000107513	-	1.778421721
295	RY*(4)H18	1423	0.000084055	-	2.131942409
296	RY*(5)H18	1424	0.000031254	-	2.318807126
297	RY*(1)H19	1425	0.000754301	-	0.571980017
298	RY*(2)H19	1426	0.000121444	-	1.792718562
299	RY*(3)H19	1427	0.000106912	-	1.771726584
300	RY*(4)H19	1428	0.000083763	-	2.126160538
301	RY*(5)H19	1429	0.000033639	-	2.328511305
302	RY*(1)H20	1430	0.000569097	-	0.622694484
303	RY*(2)H20	1431	0.000161946	-	1.716926210
304	RY*(3)H20	1432	0.000104637	-	1.864754539
305	RY*(4)H20	1433	0.000095981	-	2.096685084
306	RY*(5)H20	1434	0.000031679	-	2.372142787
307	BD*(1)C1-C2		0.018840603	-	0.195913199
308	BD*(1)C1-H18		0.006964245	-	0.203085088
309	BD*(1)C1-H19		0.007043082	-	0.203306097
310	BD*(1)C1-H20		0.004248229	-	0.211321643
311	BD*(1)C2-N3		0.031676327	-	0.337993879
312	BD*(2)C2-N3		0.343155897	-	-0.232058901
313	BD*(1)C2-O16		0.027724863	-	0.190167390
314	BD*(1)N3-C4		0.037864431	-	0.195527699
315	BD*(1)N3-H15		0.014513096	-	0.187764044
316	BD*(1)C4-C5		0.021220228	-	0.402017720
317	BD*(1)C4-C9		0.023399167	-	0.407473518
318	BD*(2)C4-C9		0.409720675	-	-0.127942237
319	BD*(1)C5-C6		0.013935343	-	0.435792952
320	BD*(2)C5-C6		0.305426951	-	-0.110002465
321	BD*(1)C5-H14		0.013347017	-	0.275468275
322	BD*(1)C6-C7		0.015080355	-	0.437744419
323	BD*(1)C6-H13		0.012723935	-	0.310966579
324	BD*(1)C7-C8		0.015124891	-	0.439672070
325	BD*(2)C7-C8		0.291516309	-	-0.099148475
326	BD*(1)C7-H12		0.012857202	-	0.317207911
327	BD*(1)C8-C9		0.014757144	-	0.435647055
328	BD*(1)C8-H11		0.012737191	-	0.312222389
329	BD*(1)C9-H10		0.013057178	-	0.303122206
330	BD*(1)O16-H17		0.005790581	-	0.186415042

Quote

My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant

WebMO Job Summary

385014: C8H10ON(+1) O-protonated acetanilide C1, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote