WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Method	B3LYP
Stoichiometry	C₇H₆NO₂(1-)
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-475.729039151 Hartree
Dipole Moment	8.1844 Debye
Server	class (239580)
CPU time	318.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.8308987	0.12778502587
b	0.8502250	0.02836045328
c	0.6958000	0.02320938974

Partial Charges

Atom	Symbol	Charge
1	C	-0.601571
2	C	-0.198565
3	C	0.582175
4	C	-0.198565
5	C	-0.601571
6	C	0.715406
7	C	-0.434784
8	H	0.099306
9	H	0.099306
10	H	0.089246
11	H	0.119706
12	N	-0.075982
13	O	-0.401529
14	O	-0.401529
15	H	0.119706
16	H	0.089246

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	B2	2	-	-19.10073
2	A1	2	-	-19.10071
3	A1	2	-	-14.48907
4	A1	2	-	-10.19175
5	A1	2	-	-10.17838
6	B2	2	-	-10.17108
7	A1	2	-	-10.17106
8	B2	2	-	-10.16368
9	A1	2	-	-10.16367
10	A1	2	-	-10.14507
11	A1	2	-	-1.15162
12	B2	2	-	-0.97679
13	A1	2	-	-0.85964
14	A1	2	-	-0.79774
15	B2	2	-	-0.74795
16	A1	2	-	-0.72226
17	A1	2	-	-0.61993
18	B2	2	-	-0.5994
19	A1	2	-	-0.56161
20	A1	2	-	-0.52149
21	B2	2	-	-0.48511
22	B1	2	-	-0.48174
23	A1	2	-	-0.46648
24	B2	2	-	-0.44861
25	A1	2	-	-0.4291
26	B2	2	-	-0.42011
27	B2	2	-	-0.38134
28	A1	2	-	-0.37565
29	B1	2	-	-0.36591
30	B2	2	-	-0.32472
31	A1	2	-	-0.28501
32	B1	2	-	-0.27851
33	A2	2	-	-0.27624
34	A2	2	-	-0.26036
35	B2	2	-	-0.25015
36	B1	2	-	-0.16678
37	B1	0	-	-0.06039
38	A2	0	-	-0.00388
39	A1	0	-	0.00868
40	A1	0	-	0.02486
41	B2	0	-	0.02702
42	B1	0	-	0.02743
43	A1	0	-	0.04454
44	B2	0	-	0.053
45	A1	0	-	0.05904
46	B1	0	-	0.06401
47	A1	0	-	0.07583
48	B2	0	-	0.08219
49	A2	0	-	0.08567
50	B1	0	-	0.08642
51	A1	0	-	0.09813
52	A1	0	-	0.12345
53	B1	0	-	0.12408
54	B2	0	-	0.12733
55	B2	0	-	0.13416
56	A2	0	-	0.13899
57	B1	0	-	0.14768
58	A1	0	-	0.15271
59	B1	0	-	0.16007
60	B2	0	-	0.16598
61	A1	0	-	0.16818
62	A1	0	-	0.17939
63	B2	0	-	0.18232
64	B1	0	-	0.19729
65	A1	0	-	0.20098
66	B2	0	-	0.20102
67	A1	0	-	0.2093
68	B1	0	-	0.21072
69	A1	0	-	0.21372
70	B2	0	-	0.22289
71	A1	0	-	0.22626
72	B2	0	-	0.2324
73	A1	0	-	0.23783
74	A2	0	-	0.24019
75	B2	0	-	0.24581
76	A1	0	-	0.25572
77	B2	0	-	0.25606
78	A1	0	-	0.26165
79	B2	0	-	0.27795
80	A1	0	-	0.28009
81	A1	0	-	0.29158
82	B2	0	-	0.29345
83	B1	0	-	0.29904
84	A1	0	-	0.31695
85	B2	0	-	0.32845
86	A1	0	-	0.33564
87	B2	0	-	0.36216
88	A1	0	-	0.37899
89	B2	0	-	0.385
90	A1	0	-	0.38644
91	A1	0	-	0.4146
92	B2	0	-	0.42378
93	A1	0	-	0.45132
94	A1	0	-	0.46597
95	B2	0	-	0.48989
96	A1	0	-	0.50283
97	B1	0	-	0.50505
98	B2	0	-	0.50985
99	A2	0	-	0.52805
100	A1	0	-	0.52914
101	B1	0	-	0.53482
102	B2	0	-	0.54125
103	B1	0	-	0.56121
104	A1	0	-	0.56263
105	B2	0	-	0.57043
106	A2	0	-	0.57785
107	B1	0	-	0.60253
108	A2	0	-	0.61092
109	A1	0	-	0.61235
110	B2	0	-	0.63371
111	A1	0	-	0.64497
112	B1	0	-	0.66268
113	A1	0	-	0.6709
114	B2	0	-	0.67318
115	B1	0	-	0.68995
116	A2	0	-	0.70195
117	B2	0	-	0.70206
118	B2	0	-	0.72681
119	A1	0	-	0.72713
120	A1	0	-	0.73808
121	A2	0	-	0.76548
122	B1	0	-	0.77449
123	B2	0	-	0.78481
124	A1	0	-	0.78776
125	A1	0	-	0.80546
126	B2	0	-	0.82277
127	A1	0	-	0.8425
128	A1	0	-	0.84572
129	B2	0	-	0.85052
130	A2	0	-	0.85714
131	B1	0	-	0.86448
132	A1	0	-	0.86922
133	B1	0	-	0.88172
134	B2	0	-	0.88826
135	A1	0	-	0.91202
136	A1	0	-	0.94153
137	B2	0	-	0.96284
138	B2	0	-	1.03483
139	A1	0	-	1.0353
140	A2	0	-	1.03764
141	B2	0	-	1.06036
142	A1	0	-	1.06282
143	B1	0	-	1.06764
144	A1	0	-	1.0872
145	A2	0	-	1.1014
146	B1	0	-	1.12908
147	B2	0	-	1.15465
148	A2	0	-	1.16648
149	A1	0	-	1.17554
150	A1	0	-	1.18297
151	B2	0	-	1.19213
152	B1	0	-	1.21113
153	B2	0	-	1.22589
154	A1	0	-	1.22674
155	B1	0	-	1.24222
156	B2	0	-	1.28975
157	A1	0	-	1.29344
158	A1	0	-	1.30459
159	A2	0	-	1.31875
160	B1	0	-	1.32408
161	A1	0	-	1.33723
162	B2	0	-	1.34421
163	B2	0	-	1.35515
164	B1	0	-	1.39687
165	A1	0	-	1.40958
166	B2	0	-	1.41077
167	A1	0	-	1.44223
168	B2	0	-	1.5343
169	A1	0	-	1.55118
170	B2	0	-	1.552
171	A2	0	-	1.55773
172	A2	0	-	1.62571
173	A1	0	-	1.6323
174	B1	0	-	1.64819
175	B2	0	-	1.67245
176	A1	0	-	1.68798
177	A1	0	-	1.71627
178	B1	0	-	1.73562
179	A1	0	-	1.75317
180	B2	0	-	1.75595
181	B2	0	-	1.78137
182	A2	0	-	1.78699
183	B1	0	-	1.82336
184	A1	0	-	1.82518
185	A1	0	-	1.87065
186	B2	0	-	1.87853
187	A2	0	-	1.92722
188	B2	0	-	1.92922
189	A1	0	-	1.93651
190	B2	0	-	2.0261
191	A2	0	-	2.03364
192	B1	0	-	2.06076
193	A1	0	-	2.0835
194	A1	0	-	2.16309
195	B2	0	-	2.19948
196	B1	0	-	2.20169
197	A2	0	-	2.26339
198	A1	0	-	2.33529
199	B2	0	-	2.36926
200	A1	0	-	2.4217
201	B2	0	-	2.45441
202	B2	0	-	2.48727
203	A1	0	-	2.54745
204	A1	0	-	2.56365
205	B2	0	-	2.58141
206	A1	0	-	2.6232
207	B1	0	-	2.64447
208	A1	0	-	2.68934
209	B2	0	-	2.71089
210	B1	0	-	2.75985
211	A1	0	-	2.77425
212	B2	0	-	2.78755
213	A1	0	-	2.79667
214	A1	0	-	2.84286
215	B2	0	-	2.84575
216	B1	0	-	2.87194
217	A2	0	-	2.8745
218	A2	0	-	2.89377
219	B2	0	-	2.90297
220	B1	0	-	2.93248
221	B2	0	-	3.03886
222	B1	0	-	3.09648
223	A2	0	-	3.10311
224	B2	0	-	3.11885
225	B1	0	-	3.11919
226	A1	0	-	3.14621
227	A1	0	-	3.17856
228	B2	0	-	3.18196
229	A1	0	-	3.24414
230	A2	0	-	3.29946
231	A2	0	-	3.31279
232	B1	0	-	3.32157
233	A1	0	-	3.33402
234	A1	0	-	3.37075
235	B1	0	-	3.38697
236	A2	0	-	3.40416
237	A1	0	-	3.45541
238	B2	0	-	3.4635
239	B2	0	-	3.49114
240	A1	0	-	3.49242
241	B1	0	-	3.52521
242	B2	0	-	3.56309
243	A1	0	-	3.57694
244	A2	0	-	3.58119
245	A1	0	-	3.58783
246	A2	0	-	3.60639
247	B1	0	-	3.61427
248	B2	0	-	3.64267
249	B1	0	-	3.67275
250	A1	0	-	3.68515
251	B1	0	-	3.70183
252	B2	0	-	3.72207
253	A1	0	-	3.73324
254	A2	0	-	3.76878
255	B2	0	-	3.77497
256	A1	0	-	3.80641
257	A1	0	-	3.84305
258	B1	0	-	3.86347
259	B2	0	-	3.92428
260	B2	0	-	3.93733
261	A1	0	-	3.95845
262	B2	0	-	3.98696
263	B2	0	-	4.08131
264	A1	0	-	4.09498
265	A1	0	-	4.14249
266	A1	0	-	4.1561
267	B2	0	-	4.21306
268	A1	0	-	4.36164
269	B2	0	-	4.41024
270	B2	0	-	4.58477
271	A1	0	-	4.70617
272	B2	0	-	4.7316
273	A1	0	-	4.77893
274	A2	0	-	4.91821
275	B1	0	-	4.92485
276	A1	0	-	5.03605
277	A2	0	-	5.03636
278	B1	0	-	5.05497
279	A1	0	-	5.09767
280	B2	0	-	5.10769
281	A1	0	-	5.24803
282	B2	0	-	5.25491
283	A1	0	-	5.53288
284	B2	0	-	5.62221
285	A1	0	-	6.03911
286	B2	0	-	6.25355
287	A2	0	-	6.77892
288	B1	0	-	6.79096
289	A1	0	-	6.85689
290	B2	0	-	6.88888
291	A2	0	-	6.96035
292	B1	0	-	7.00031
293	B2	0	-	7.08341
294	A1	0	-	7.19284
295	A1	0	-	7.31979
296	B2	0	-	7.34421
297	A1	0	-	23.75686
298	A1	0	-	23.93188
299	A1	0	-	24.05055
300	B2	0	-	24.09396
301	A1	0	-	24.11646
302	B2	0	-	24.12171
303	A1	0	-	24.26776
304	A1	0	-	35.59694
305	A1	0	-	49.99113
306	B2	0	-	50.09673
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23175
2	C	-0.19952
3	C	0.00544
4	C	-0.19952
5	C	-0.23175
6	C	-0.09912
7	C	-0.46587
8	H	0.18701
9	H	0.18701
10	H	0.20199
11	H	0.22587
12	N	0.40221
13	O	-0.60493
14	O	-0.60493
15	H	0.22587
16	H	0.20199

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999060665	-	-10.016277619
2	C1 Val(2S)	0.941890145	-	-0.152248530
3	C1 Ryd(4S)	0.001588849	-	1.164005376
4	C1 Ryd(3S)	0.000088553	-	0.667791601
5	C1 Ryd(5S)	0.000012054	-	21.768962156
6	C1 Val(2p)	1.049159932	-	-0.103567296
7	C1 Ryd(4p)	0.002107907	-	0.530958461
8	C1 Ryd(3p)	0.000715662	-	0.417119240
9	C1 Ryd(5p)	0.000034337	-	2.691808505
10	C1 Val(2p)	1.128165343	-	-0.039818353
11	C1 Ryd(4p)	0.005039517	-	1.063081864
12	C1 Ryd(3p)	0.000406845	-	0.749622729
13	C1 Ryd(5p)	0.000088405	-	3.186308394
14	C1 Val(2p)	1.092966521	-	-0.044064236
15	C1 Ryd(4p)	0.004967027	-	1.015600737
16	C1 Ryd(3p)	0.000247061	-	0.852163236
17	C1 Ryd(5p)	0.000162700	-	3.318451276
18	C1 Ryd(3d)	0.000212429	-	1.367930344
19	C1 Ryd(4d)	0.000054975	-	2.991838866
20	C1 Ryd(3d)	0.000574661	-	1.423011478
21	C1 Ryd(4d)	0.000106409	-	3.051708105
22	C1 Ryd(3d)	0.000738335	-	2.028083729
23	C1 Ryd(4d)	0.000695797	-	3.624587203
24	C1 Ryd(3d)	0.001307639	-	1.707762498
25	C1 Ryd(4d)	0.000104746	-	3.398250432
26	C1 Ryd(3d)	0.001045153	-	2.389031717
27	C1 Ryd(4d)	0.000203548	-	3.624104505
28	C2 Cor(1S)	1.999074330	-	-10.021467109
29	C2 Val(2S)	0.946365055	-	-0.156253989
30	C2 Ryd(4S)	0.001513183	-	1.120363408
31	C2 Ryd(3S)	0.000115244	-	1.012717097
32	C2 Ryd(5S)	0.000014559	-	21.552655036
33	C2 Val(2p)	0.991851494	-	-0.104505060
34	C2 Ryd(4p)	0.002215180	-	0.507414812
35	C2 Ryd(3p)	0.000517995	-	0.383756640
36	C2 Ryd(5p)	0.000016288	-	2.750947525
37	C2 Val(2p)	1.133300286	-	-0.045082991
38	C2 Ryd(4p)	0.005448248	-	1.030405791
39	C2 Ryd(3p)	0.000341910	-	0.567137682
40	C2 Ryd(5p)	0.000110182	-	3.390694060
41	C2 Val(2p)	1.107692990	-	-0.047950064
42	C2 Ryd(4p)	0.004965456	-	1.086350787
43	C2 Ryd(3p)	0.000388316	-	0.655709970
44	C2 Ryd(5p)	0.000145525	-	3.445576054
45	C2 Ryd(3d)	0.000320815	-	1.324587724
46	C2 Ryd(4d)	0.000061181	-	3.066438519
47	C2 Ryd(3d)	0.000589266	-	1.365815423
48	C2 Ryd(4d)	0.000166878	-	3.108510814
49	C2 Ryd(3d)	0.000746007	-	2.092130609
50	C2 Ryd(4d)	0.000710088	-	3.667930454
51	C2 Ryd(3d)	0.001388124	-	1.735414099
52	C2 Ryd(4d)	0.000161060	-	3.437297121
53	C2 Ryd(3d)	0.001007988	-	2.369810053
54	C2 Ryd(4d)	0.000291623	-	3.625074950
55	C3 Cor(1S)	1.998926012	-	-10.055789275
56	C3 Val(2S)	0.839594509	-	-0.122185347
57	C3 Ryd(3S)	0.000817704	-	0.748829931
58	C3 Ryd(4S)	0.000246833	-	1.861709510
59	C3 Ryd(5S)	0.000012518	-	20.511600341
60	C3 Val(2p)	1.151852516	-	-0.112648827
61	C3 Ryd(4p)	0.002764538	-	0.594436694
62	C3 Ryd(3p)	0.000561324	-	0.296888873
63	C3 Ryd(5p)	0.000159928	-	2.799602012
64	C3 Val(2p)	1.101700091	-	-0.065852444
65	C3 Ryd(4p)	0.005823366	-	1.352794730
66	C3 Ryd(3p)	0.000488127	-	0.392639037
67	C3 Ryd(5p)	0.000279866	-	3.084584932
68	C3 Val(2p)	0.878723290	-	-0.030881378
69	C3 Ryd(4p)	0.006347418	-	0.981657253
70	C3 Ryd(3p)	0.000157040	-	0.465923982
71	C3 Ryd(5p)	0.000105962	-	3.415477633
72	C3 Ryd(3d)	0.000219611	-	1.402875142
73	C3 Ryd(4d)	0.000196901	-	3.131120392
74	C3 Ryd(3d)	0.001112851	-	1.414765867
75	C3 Ryd(4d)	0.000111861	-	3.135435451
76	C3 Ryd(3d)	0.000457055	-	2.166135285
77	C3 Ryd(4d)	0.000519666	-	3.885351489
78	C3 Ryd(3d)	0.001538351	-	2.038492448
79	C3 Ryd(4d)	0.000372526	-	3.287160017
80	C3 Ryd(3d)	0.000866245	-	1.905306860
81	C3 Ryd(4d)	0.000606758	-	3.721440689
82	C4 Cor(1S)	1.999074330	-	-10.021467109
83	C4 Val(2S)	0.946365055	-	-0.156253989
84	C4 Ryd(4S)	0.001513183	-	1.120363414
85	C4 Ryd(3S)	0.000115244	-	1.012717242
86	C4 Ryd(5S)	0.000014559	-	21.552654884
87	C4 Val(2p)	0.991851494	-	-0.104505060
88	C4 Ryd(4p)	0.002215180	-	0.507414812
89	C4 Ryd(3p)	0.000517995	-	0.383756639
90	C4 Ryd(5p)	0.000016288	-	2.750947527
91	C4 Val(2p)	1.133300286	-	-0.045082991
92	C4 Ryd(4p)	0.005448248	-	1.030405791
93	C4 Ryd(3p)	0.000341910	-	0.567137679
94	C4 Ryd(5p)	0.000110182	-	3.390694064
95	C4 Val(2p)	1.107692990	-	-0.047950064
96	C4 Ryd(4p)	0.004965456	-	1.086350787
97	C4 Ryd(3p)	0.000388316	-	0.655709968
98	C4 Ryd(5p)	0.000145525	-	3.445576056
99	C4 Ryd(3d)	0.000320815	-	1.324587724
100	C4 Ryd(4d)	0.000061181	-	3.066438519
101	C4 Ryd(3d)	0.000589266	-	1.365815423
102	C4 Ryd(4d)	0.000166878	-	3.108510813
103	C4 Ryd(3d)	0.000746007	-	2.092130609
104	C4 Ryd(4d)	0.000710088	-	3.667930453
105	C4 Ryd(3d)	0.001388124	-	1.735414099
106	C4 Ryd(4d)	0.000161060	-	3.437297121
107	C4 Ryd(3d)	0.001007988	-	2.369810053
108	C4 Ryd(4d)	0.000291623	-	3.625074950
109	C5 Cor(1S)	1.999060665	-	-10.016277619
110	C5 Val(2S)	0.941890145	-	-0.152248530
111	C5 Ryd(4S)	0.001588849	-	1.164005376
112	C5 Ryd(3S)	0.000088553	-	0.667791624
113	C5 Ryd(5S)	0.000012054	-	21.768962133
114	C5 Val(2p)	1.049159932	-	-0.103567296
115	C5 Ryd(4p)	0.002107907	-	0.530958461
116	C5 Ryd(3p)	0.000715662	-	0.417119238
117	C5 Ryd(5p)	0.000034337	-	2.691808508
118	C5 Val(2p)	1.128165343	-	-0.039818353
119	C5 Ryd(4p)	0.005039517	-	1.063081864
120	C5 Ryd(3p)	0.000406846	-	0.749622726
121	C5 Ryd(5p)	0.000088405	-	3.186308398
122	C5 Val(2p)	1.092966521	-	-0.044064236
123	C5 Ryd(4p)	0.004967027	-	1.015600737
124	C5 Ryd(3p)	0.000247062	-	0.852163233
125	C5 Ryd(5p)	0.000162700	-	3.318451280
126	C5 Ryd(3d)	0.000212429	-	1.367930344
127	C5 Ryd(4d)	0.000054975	-	2.991838866
128	C5 Ryd(3d)	0.000574661	-	1.423011478
129	C5 Ryd(4d)	0.000106409	-	3.051708105
130	C5 Ryd(3d)	0.000738335	-	2.028083729
131	C5 Ryd(4d)	0.000695797	-	3.624587203
132	C5 Ryd(3d)	0.001307639	-	1.707762498
133	C5 Ryd(4d)	0.000104746	-	3.398250432
134	C5 Ryd(3d)	0.001045153	-	2.389031717
135	C5 Ryd(4d)	0.000203548	-	3.624104505
136	C6 Cor(1S)	1.999051037	-	-10.029374414
137	C6 Val(2S)	0.896023596	-	-0.132742687
138	C6 Ryd(4S)	0.000929845	-	0.931827435
139	C6 Ryd(3S)	0.000048733	-	0.847827237
140	C6 Ryd(5S)	0.000014422	-	22.130878279
141	C6 Val(2p)	0.994139902	-	-0.093169728
142	C6 Ryd(4p)	0.000789917	-	0.580597307
143	C6 Ryd(3p)	0.000492992	-	0.360558375
144	C6 Ryd(5p)	0.000015951	-	2.779402726
145	C6 Val(2p)	1.072280847	-	-0.046498529
146	C6 Ryd(4p)	0.003893023	-	1.105532906
147	C6 Ryd(3p)	0.000169577	-	0.491297703
148	C6 Ryd(5p)	0.000117987	-	3.533561029
149	C6 Val(2p)	1.117892439	-	-0.064804694
150	C6 Ryd(4p)	0.007881350	-	1.246664456
151	C6 Ryd(3p)	0.000172146	-	0.787450057
152	C6 Ryd(5p)	0.000161243	-	3.627496428
153	C6 Ryd(3d)	0.000182187	-	2.173959189
154	C6 Ryd(4d)	0.000076147	-	2.420755719
155	C6 Ryd(3d)	0.000735705	-	2.166262797
156	C6 Ryd(4d)	0.000073534	-	2.435751727
157	C6 Ryd(3d)	0.000677174	-	2.419850597
158	C6 Ryd(4d)	0.000829802	-	3.275032018
159	C6 Ryd(3d)	0.000749264	-	2.494223910
160	C6 Ryd(4d)	0.000447144	-	2.895927915
161	C6 Ryd(3d)	0.000785698	-	2.618656883
162	C6 Ryd(4d)	0.000490166	-	3.194724003
163	C7 Cor(1S)	1.999164099	-	-10.003081023
164	C7 Val(2S)	1.026458832	-	-0.190314803
165	C7 Ryd(4S)	0.000588549	-	1.259742133
166	C7 Ryd(3S)	0.000025605	-	0.545836047
167	C7 Ryd(5S)	0.000006750	-	22.271085133
168	C7 Val(2p)	1.148821774	-	-0.112451736
169	C7 Ryd(3p)	0.007402154	-	0.363970922
170	C7 Ryd(4p)	0.000141537	-	0.593568468
171	C7 Ryd(5p)	0.000005635	-	2.606242708
172	C7 Val(2p)	1.174994526	-	-0.031562104
173	C7 Ryd(4p)	0.003883451	-	0.877273976
174	C7 Ryd(3p)	0.000367353	-	0.768843427
175	C7 Ryd(5p)	0.000018112	-	3.117014580
176	C7 Val(2p)	1.095542262	-	-0.047707144
177	C7 Ryd(3p)	0.003493064	-	0.466560749
178	C7 Ryd(4p)	0.000232100	-	1.021796501
179	C7 Ryd(5p)	0.000178121	-	3.085600032
180	C7 Ryd(3d)	0.000082307	-	1.419021465
181	C7 Ryd(4d)	0.000034331	-	2.558660762
182	C7 Ryd(3d)	0.000494914	-	1.653681736
183	C7 Ryd(4d)	0.000006893	-	2.747325574
184	C7 Ryd(3d)	0.000502267	-	1.995637364
185	C7 Ryd(4d)	0.000296256	-	3.040587464
186	C7 Ryd(3d)	0.001173681	-	1.809712381
187	C7 Ryd(4d)	0.000036096	-	2.950035020
188	C7 Ryd(3d)	0.001883859	-	2.192113677
189	C7 Ryd(4d)	0.000035265	-	3.195413935
190	H8 Val(1S)	0.811422113	-	0.052249142
191	H8 Ryd(2S)	0.000773607	-	0.919022709
192	H8 Ryd(3S)	0.000137542	-	1.878002947
193	H8 Ryd(2p)	0.000260781	-	1.852103685
194	H8 Ryd(2p)	0.000302719	-	2.724539190
195	H8 Ryd(2p)	0.000095213	-	2.550628487
196	H9 Val(1S)	0.811422113	-	0.052249142
197	H9 Ryd(2S)	0.000773607	-	0.919022709
198	H9 Ryd(3S)	0.000137542	-	1.878002947
199	H9 Ryd(2p)	0.000260781	-	1.852103685
200	H9 Ryd(2p)	0.000302719	-	2.724539190
201	H9 Ryd(2p)	0.000095213	-	2.550628487
202	H10 Val(1S)	0.795394303	-	0.058758931
203	H10 Ryd(2S)	0.001841481	-	0.500436010
204	H10 Ryd(3S)	0.000186091	-	2.326711855
205	H10 Ryd(2p)	0.000230934	-	1.940989303
206	H10 Ryd(2p)	0.000259177	-	2.871623411
207	H10 Ryd(2p)	0.000095838	-	2.699802097
208	H11 Val(1S)	0.772229965	-	0.068723719
209	H11 Ryd(2S)	0.001076045	-	1.317860761
210	H11 Ryd(3S)	0.000175260	-	1.655150928
211	H11 Ryd(2p)	0.000185402	-	1.965168493
212	H11 Ryd(2p)	0.000305832	-	2.831586070
213	H11 Ryd(2p)	0.000159108	-	2.747432406
214	N12 Cor(1S)	1.999237671	-	-14.337619764
215	N12 Val(2S)	1.093188218	-	-0.481958665
216	N12 Ryd(4S)	0.002652758	-	1.395423930
217	N12 Ryd(3S)	0.000503207	-	0.884161139
218	N12 Ryd(5S)	0.000006424	-	35.300544774
219	N12 Val(2p)	1.254327829	-	-0.272153165
220	N12 Ryd(4p)	0.001722933	-	0.650590791
221	N12 Ryd(3p)	0.000345002	-	0.604155862
222	N12 Ryd(5p)	0.000052981	-	3.702178223
223	N12 Val(2p)	1.001326745	-	-0.231544750
224	N12 Ryd(4p)	0.014468768	-	1.071158795
225	N12 Ryd(3p)	0.000251488	-	0.679182563
226	N12 Ryd(5p)	0.000059619	-	4.582860746
227	N12 Val(2p)	1.198635962	-	-0.262202134
228	N12 Ryd(4p)	0.010361927	-	0.913917318
229	N12 Ryd(3p)	0.001115264	-	0.678897184
230	N12 Ryd(5p)	0.000133766	-	4.541287149
231	N12 Ryd(3d)	0.005033883	-	1.427779458
232	N12 Ryd(4d)	0.000018003	-	4.593836312
233	N12 Ryd(3d)	0.002375274	-	1.536523142
234	N12 Ryd(4d)	0.000003457	-	4.636251584
235	N12 Ryd(3d)	0.004597976	-	2.128083888
236	N12 Ryd(4d)	0.000281180	-	5.224467372
237	N12 Ryd(3d)	0.003645643	-	1.894011882
238	N12 Ryd(4d)	0.000121799	-	4.912630003
239	N12 Ryd(3d)	0.003166873	-	1.956954312
240	N12 Ryd(4d)	0.000152112	-	4.913783079
241	O13 Cor(1S)	1.999824347	-	-18.903535100
242	O13 Val(2S)	1.771221592	-	-0.868607303
243	O13 Ryd(3S)	0.002711472	-	1.100514290
244	O13 Ryd(4S)	0.000235686	-	1.830029302
245	O13 Ryd(5S)	0.000000088	-	49.579643934
246	O13 Val(2p)	1.658825196	-	-0.252222917
247	O13 Ryd(3p)	0.003050002	-	0.496992533
248	O13 Ryd(4p)	0.000223216	-	0.980678208
249	O13 Ryd(5p)	0.000006956	-	4.902814356
250	O13 Val(2p)	1.415951549	-	-0.230237027
251	O13 Ryd(3p)	0.003352953	-	0.614981910
252	O13 Ryd(4p)	0.000128549	-	1.050556789
253	O13 Ryd(5p)	0.000057298	-	5.195832653
254	O13 Val(2p)	1.743338017	-	-0.249655815
255	O13 Ryd(3p)	0.002300526	-	0.635604949
256	O13 Ryd(4p)	0.000215626	-	1.002757296
257	O13 Ryd(5p)	0.000024684	-	5.093241919
258	O13 Ryd(3d)	0.000906685	-	2.437349703
259	O13 Ryd(4d)	0.000008461	-	6.475816873
260	O13 Ryd(3d)	0.000411553	-	2.333105748
261	O13 Ryd(4d)	0.000008021	-	6.238164259
262	O13 Ryd(3d)	0.000878600	-	2.732498201
263	O13 Ryd(4d)	0.000021863	-	6.899678812
264	O13 Ryd(3d)	0.000638537	-	2.631228555
265	O13 Ryd(4d)	0.000039853	-	6.710283083
266	O13 Ryd(3d)	0.000542723	-	2.593284489
267	O13 Ryd(4d)	0.000009425	-	6.596020792
268	O14 Cor(1S)	1.999824347	-	-18.903535100
269	O14 Val(2S)	1.771221592	-	-0.868607303
270	O14 Ryd(3S)	0.002711472	-	1.100514290
271	O14 Ryd(4S)	0.000235686	-	1.830029302
272	O14 Ryd(5S)	0.000000088	-	49.579643934
273	O14 Val(2p)	1.658825196	-	-0.252222917
274	O14 Ryd(3p)	0.003050002	-	0.496992533
275	O14 Ryd(4p)	0.000223216	-	0.980678208
276	O14 Ryd(5p)	0.000006956	-	4.902814356
277	O14 Val(2p)	1.415951549	-	-0.230237027
278	O14 Ryd(3p)	0.003352953	-	0.614981910
279	O14 Ryd(4p)	0.000128549	-	1.050556789
280	O14 Ryd(5p)	0.000057298	-	5.195832653
281	O14 Val(2p)	1.743338017	-	-0.249655815
282	O14 Ryd(3p)	0.002300526	-	0.635604949
283	O14 Ryd(4p)	0.000215626	-	1.002757297
284	O14 Ryd(5p)	0.000024684	-	5.093241919
285	O14 Ryd(3d)	0.000906685	-	2.437349703
286	O14 Ryd(4d)	0.000008461	-	6.475816873
287	O14 Ryd(3d)	0.000411553	-	2.333105748
288	O14 Ryd(4d)	0.000008021	-	6.238164259
289	O14 Ryd(3d)	0.000878600	-	2.732498201
290	O14 Ryd(4d)	0.000021863	-	6.899678812
291	O14 Ryd(3d)	0.000638537	-	2.631228556
292	O14 Ryd(4d)	0.000039853	-	6.710283083
293	O14 Ryd(3d)	0.000542723	-	2.593284489
294	O14 Ryd(4d)	0.000009425	-	6.596020792
295	H15 Val(1S)	0.772229965	-	0.068723719
296	H15 Ryd(2S)	0.001076045	-	1.317860762
297	H15 Ryd(3S)	0.000175260	-	1.655150928
298	H15 Ryd(2p)	0.000185402	-	1.965168493
299	H15 Ryd(2p)	0.000305832	-	2.831586070
300	H15 Ryd(2p)	0.000159108	-	2.747432406
301	H16 Val(1S)	0.795394303	-	0.058758931
302	H16 Ryd(2S)	0.001841481	-	0.500436010
303	H16 Ryd(3S)	0.000186091	-	2.326711855
304	H16 Ryd(2p)	0.000230934	-	1.940989303
305	H16 Ryd(2p)	0.000259177	-	2.871623411
306	H16 Ryd(2p)	0.000095838	-	2.699802097

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(37.53%)p1.66(62.37%)d0.00(0.10%)	0.989675448	-	-0.039163025
2	BD(1)C2(C1) 2s(38.02%)p1.63(61.87%)d0.00(0.11%)	1.002007228	-	-0.044014176
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.050927641	-	-0.104964254
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.993077850	-	-0.105586979
5	BD(1)C1(C6) 1s(34.19%)p1.92(65.71%)d0.00(0.10%)	0.982153046	-	-0.060108972
6	BD(1)C6(C1) 6s(31.34%)p2.19(68.60%)d0.00(0.07%)	1.018548338	-	-0.076511923
7	BD(1)C1(H16) 1s(28.16%)p2.55(71.77%)d0.00(0.06%)	1.197764731	-	-0.117361713
8	BD(1)H16(C1) 16s(99.97%)p0.00(0.03%)	0.795617767	-	0.061377159
9	BD(1)C2(C3) 2s(33.17%)p2.01(66.71%)d0.00(0.12%)	0.974636771	-	-0.062592723
10	BD(1)C3(C2) 3s(36.14%)p1.77(63.79%)d0.00(0.08%)	1.018982565	-	-0.079321218
11	BD(1)C2(H15) 2s(28.69%)p2.48(71.26%)d0.00(0.04%)	1.216904867	-	-0.124214765
12	BD(1)H15(C2) 15s(99.95%)p0.00(0.05%)	0.772595001	-	0.071631371
13	BD(1)C3(C4) 3s(36.14%)p1.77(63.79%)d0.00(0.08%)	1.018982565	-	-0.079321218
14	BD(1)C4(C3) 4s(33.17%)p2.01(66.71%)d0.00(0.12%)	0.974636771	-	-0.062592723
15	BD(1)C3(N12) 3s(27.55%)p2.63(72.35%)d0.00(0.11%)	0.786304716	-	-0.036794072
16	BD(1)N12(C3) 12s(40.84%)p1.45(59.11%)d0.00(0.05%)	1.264675568	-	-0.361662104
17	BD(2)C3(N12) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.152754523	-	-0.113260410
18	BD(2)N12(C3) 12s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.255209467	-	-0.272975715
19	BD(1)C4(C5) 4s(38.02%)p1.63(61.87%)d0.00(0.11%)	1.002007228	-	-0.044014176
20	BD(1)C5(C4) 5s(37.53%)p1.66(62.37%)d0.00(0.10%)	0.989675448	-	-0.039163025
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.993077850	-	-0.105586979
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.050927641	-	-0.104964254
23	BD(1)C4(H11) 4s(28.69%)p2.48(71.26%)d0.00(0.04%)	1.216904867	-	-0.124214765
24	BD(1)H11(C4) 11s(99.95%)p0.00(0.05%)	0.772595001	-	0.071631371
25	BD(1)C5(C6) 5s(34.19%)p1.92(65.71%)d0.00(0.10%)	0.982153046	-	-0.060108972
26	BD(1)C6(C5) 6s(31.34%)p2.19(68.60%)d0.00(0.07%)	1.018548338	-	-0.076511923
27	BD(1)C5(H10) 5s(28.16%)p2.55(71.77%)d0.00(0.06%)	1.197764731	-	-0.117361713
28	BD(1)H10(C5) 10s(99.97%)p0.00(0.03%)	0.795617767	-	0.061377159
29	BD(1)C6(C7) 6s(37.16%)p1.69(62.78%)d0.00(0.06%)	1.052363816	-	-0.081820378
30	BD(1)C7(C6) 7s(39.81%)p1.51(60.02%)d0.00(0.17%)	0.945042528	-	-0.017303801
31	BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.994487368	-	-0.093812544
32	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.153434180	-	-0.116079899
33	BD(1)C7(H8) 7s(30.05%)p2.32(69.87%)d0.00(0.08%)	1.179725595	-	-0.111774040
34	BD(1)H8(C7) 8s(99.96%)p0.00(0.04%)	0.811727929	-	0.054649046
35	BD(1)C7(H9) 7s(30.05%)p2.32(69.87%)d0.00(0.08%)	1.179725595	-	-0.111774040
36	BD(1)H9(C7) 9s(99.96%)p0.00(0.04%)	0.811727929	-	0.054649046
37	BD(1)N12(O13) 12s(29.43%)p2.39(70.44%)d0.00(0.12%)	1.018718321	-	-0.300080578
38	BD(1)O13(N12) 13s(22.44%)p3.45(77.45%)d0.00(0.10%)	1.033176338	-	-0.291597999
39	BD(1)N12(O14) 12s(29.43%)p2.39(70.44%)d0.00(0.12%)	1.018718321	-	-0.300080578
40	BD(1)O14(N12) 14s(22.44%)p3.45(77.45%)d0.00(0.10%)	1.033176338	-	-0.291597999
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999062752	-	-10.016496730
42	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999075424	-	-10.021691096
43	CR(1)C3 s(100.00%)	1.998926504	-	-10.056173799
44	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999075424	-	-10.021691096
45	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999062752	-	-10.016496730
46	CR(1)C6 s(100.00%)	1.999051310	-	-10.029392927
47	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999168903	-	-10.003474338
48	CR(1)N12 s(100.00%)	1.999237963	-	-14.337350266
49	CR(1)O13 s(100.00%)p0.00(0.00%)	1.999823402	-	-18.904397146
50	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999823402	-	-18.904397146
51	LP(1)O13 s(77.05%)p0.30(22.94%)d0.00(0.00%)	1.984322512	-	-0.779125957
52	LP(2)O13 s(0.60%)p99.99(99.36%)d0.05(0.03%)	1.919624528	-	-0.263256750
53	LP(3)O13 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.660406748	-	-0.253240034
54	LP(1)O14 s(77.05%)p0.30(22.94%)d0.00(0.00%)	1.984322512	-	-0.779125957
55	LP(2)O14 s(0.60%)p99.99(99.36%)d0.05(0.03%)	1.919624528	-	-0.263256750
56	LP(3)O14 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.660406748	-	-0.253240034
57	RY*(1)C1 s(1.26%)p72.25(91.31%)d5.87(7.42%)	0.005720875	-	1.324392781
58	RY*(2)C1 s(0.47%)p99.99(95.91%)d7.65(3.62%)	0.002505537	-	1.142271574
59	RY*(3)C1 s(0.00%)p1.00(89.50%)d0.12(10.50%)	0.001505995	-	0.568574582
60	RY*(4)C1 s(83.98%)p0.09(7.42%)d0.10(8.60%)	0.000704472	-	1.353985150
61	RY*(5)C1 s(0.53%)p40.18(21.36%)d99.99(78.10%)	0.000536744	-	1.945437664
62	RY*(6)C1 s(0.00%)p1.00(8.44%)d10.85(91.56%)	0.000317721	-	1.288142532
63	RY*(7)C1 s(5.50%)p3.60(19.80%)d13.58(74.69%)	0.000261332	-	2.449161732
64	RY*(8)C1 s(0.00%)p1.00(18.24%)d4.48(81.76%)	0.000203595	-	2.424236648
65	RY*(9)C1 s(19.47%)p2.07(40.32%)d2.06(40.21%)	0.000154379	-	1.960370984
66	RY*(10)C1 s(3.45%)p4.59(15.82%)d23.41(80.73%)	0.000105330	-	2.166501009
67	RY*(11)C1 s(5.00%)p10.69(53.49%)d8.29(41.50%)	0.000047371	-	2.660407072
68	RY*(12)C1 s(47.90%)p0.93(44.43%)d0.16(7.67%)	0.000041463	-	1.165692966
69	RY*(13)C1 s(7.17%)p7.71(55.25%)d5.24(37.58%)	0.000016976	-	3.117739802
70	RY*(14)C1 s(3.32%)p8.32(27.63%)d20.80(69.05%)	0.000014442	-	3.079915117
71	RY*(15)C1 s(0.00%)p1.00(69.63%)d0.44(30.37%)	0.000000482	-	0.629192884
72	RY*(16)C1 s(0.00%)p1.00(18.15%)d4.51(81.85%)	0.000005152	-	1.990742104
73	RY*(17)C1 s(0.00%)p1.00(95.71%)d0.04(4.29%)	0.000003024	-	2.814805705
74	RY*(18)C1 s(5.67%)p11.75(66.55%)d4.90(27.78%)	0.000005729	-	2.578461117
75	RY*(19)C1 s(95.69%)p0.03(2.99%)d0.01(1.32%)	0.000004715	-	20.585393686
76	RY*(20)C1 s(1.05%)p2.95(3.09%)d91.47(95.86%)	0.000000967	-	3.554431261
77	RY*(21)C1 s(19.66%)p2.79(54.76%)d1.30(25.58%)	0.000002595	-	1.454367240
78	RY*(22)C1 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000002700	-	2.760077501
79	RY*(1)C2 s(0.36%)p99.99(89.83%)d26.91(9.80%)	0.005787889	-	1.292283948
80	RY*(2)C2 s(1.85%)p51.89(96.17%)d1.06(1.97%)	0.003412832	-	1.055820520
81	RY*(3)C2 s(0.00%)p1.00(91.60%)d0.09(8.40%)	0.001889793	-	0.545876825
82	RY*(4)C2 s(48.30%)p0.21(10.23%)d0.86(41.47%)	0.000767149	-	1.583596997
83	RY*(5)C2 s(0.00%)p1.00(6.08%)d15.45(93.92%)	0.000500007	-	1.763076390
84	RY*(6)C2 s(6.78%)p2.47(16.71%)d11.29(76.51%)	0.000392991	-	2.204426137
85	RY*(7)C2 s(29.98%)p1.86(55.89%)d0.47(14.13%)	0.000267600	-	1.652167228
86	RY*(8)C2 s(0.00%)p1.00(9.87%)d9.13(90.13%)	0.000177390	-	1.568616787
87	RY*(9)C2 s(13.67%)p4.37(59.82%)d1.94(26.51%)	0.000172028	-	2.752839084
88	RY*(10)C2 s(7.87%)p0.56(4.39%)d11.15(87.75%)	0.000139352	-	3.024932230
89	RY*(11)C2 s(15.01%)p1.48(22.29%)d4.18(62.70%)	0.000065891	-	2.885884772
90	RY*(12)C2 s(0.00%)p1.00(4.53%)d21.07(95.47%)	0.000066191	-	1.923566633
91	RY*(13)C2 s(12.14%)p4.81(58.42%)d2.43(29.44%)	0.000063586	-	2.405925134
92	RY*(14)C2 s(15.02%)p1.92(28.78%)d3.74(56.20%)	0.000032808	-	2.358927138
93	RY*(15)C2 s(11.76%)p5.84(68.68%)d1.66(19.56%)	0.000018468	-	4.804326829
94	RY*(16)C2 s(0.00%)p1.00(84.68%)d0.18(15.32%)	0.000027867	-	0.776576222
95	RY*(17)C2 s(12.25%)p3.96(48.52%)d3.20(39.23%)	0.000016104	-	2.056425979
96	RY*(18)C2 s(42.45%)p0.37(15.73%)d0.98(41.82%)	0.000015983	-	2.213302875
97	RY*(19)C2 s(77.63%)p0.24(18.94%)d0.04(3.42%)	0.000001388	-	17.104240928
98	RY*(20)C2 s(5.03%)p1.14(5.75%)d17.75(89.22%)	0.000001817	-	3.375925978
99	RY*(21)C2 s(0.00%)p1.00(4.22%)d22.68(95.78%)	-0.000000000	-	3.266908377
100	RY*(22)C2 s(0.00%)p1.00(99.06%)d0.01(0.94%)	-0.000000000	-	2.663932140
101	RY*(1)C3 s(0.46%)p99.99(88.14%)d24.73(11.39%)	0.006058315	-	1.135789722
102	RY*(2)C3 s(0.00%)p1.00(97.23%)d0.03(2.77%)	0.005628923	-	1.618682494
103	RY*(3)C3 s(0.00%)p1.00(91.76%)d0.09(8.24%)	0.002625283	-	0.651161802
104	RY*(4)C3 s(0.00%)p1.00(17.97%)d4.57(82.03%)	0.001151378	-	1.694258843
105	RY*(5)C3 s(82.63%)p0.03(2.24%)d0.18(15.13%)	0.000727762	-	1.231826993
106	RY*(6)C3 s(0.00%)p1.00(70.98%)d0.41(29.02%)	0.000517259	-	2.225174996
107	RY*(7)C3 s(1.98%)p3.48(6.89%)d45.99(91.13%)	0.000410652	-	2.638970573
108	RY*(8)C3 s(0.00%)p1.00(13.56%)d6.37(86.44%)	0.000358348	-	1.939099289
109	RY*(9)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000342603	-	2.943433281
110	RY*(10)C3 s(35.01%)p0.47(16.48%)d1.39(48.51%)	0.000280748	-	1.370965458
111	RY*(11)C3 s(23.05%)p1.47(33.83%)d1.87(43.11%)	0.000138019	-	2.619002669
112	RY*(12)C3 s(9.57%)p8.33(79.72%)d1.12(10.71%)	0.000098717	-	1.448960467
113	RY*(13)C3 s(23.98%)p0.22(5.31%)d2.95(70.71%)	0.000073545	-	3.292052057
114	RY*(14)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000073910	-	1.590562253
115	RY*(15)C3 s(0.00%)p1.00(72.93%)d0.37(27.07%)	0.000044229	-	1.744348735
116	RY*(16)C3 s(0.00%)p1.00(64.80%)d0.54(35.20%)	0.000031834	-	1.700181184
117	RY*(17)C3 s(0.00%)p1.00(45.33%)d1.21(54.67%)	0.000024129	-	3.347490110
118	RY*(18)C3 s(40.00%)p0.60(23.86%)d0.90(36.14%)	0.000021019	-	10.843760600
119	RY*(19)C3 s(56.32%)p0.06(3.27%)d0.72(40.41%)	0.000000952	-	11.490645200
120	RY*(20)C3 s(0.00%)p1.00(36.53%)d1.74(63.47%)	-0.000000000	-	1.476494417
121	RY*(21)C3 s(0.00%)p1.00(89.02%)d0.12(10.98%)	-0.000000000	-	2.719644233
122	RY*(22)C3 s(27.17%)p1.48(40.28%)d1.20(32.54%)	0.000004370	-	2.849236638
123	RY*(1)C4 s(0.36%)p99.99(89.83%)d26.91(9.80%)	0.005787889	-	1.292283948
124	RY*(2)C4 s(1.85%)p51.89(96.17%)d1.06(1.97%)	0.003412832	-	1.055820520
125	RY*(3)C4 s(0.00%)p1.00(91.60%)d0.09(8.40%)	0.001889793	-	0.545876825
126	RY*(4)C4 s(48.30%)p0.21(10.23%)d0.86(41.47%)	0.000767149	-	1.583597041
127	RY*(5)C4 s(0.00%)p1.00(6.08%)d15.45(93.92%)	0.000500007	-	1.763076390
128	RY*(6)C4 s(6.78%)p2.47(16.71%)d11.29(76.51%)	0.000392991	-	2.204426192
129	RY*(7)C4 s(29.98%)p1.86(55.89%)d0.47(14.13%)	0.000267600	-	1.652167124
130	RY*(8)C4 s(0.00%)p1.00(9.87%)d9.13(90.13%)	0.000177390	-	1.568616787
131	RY*(9)C4 s(13.67%)p4.37(59.82%)d1.94(26.51%)	0.000172028	-	2.752839092
132	RY*(10)C4 s(7.87%)p0.56(4.39%)d11.15(87.75%)	0.000139352	-	3.024932279
133	RY*(11)C4 s(15.01%)p1.48(22.29%)d4.18(62.70%)	0.000065891	-	2.885885317
134	RY*(12)C4 s(0.00%)p1.00(4.53%)d21.07(95.47%)	0.000066191	-	1.923566633
135	RY*(13)C4 s(12.14%)p4.81(58.42%)d2.43(29.44%)	0.000063586	-	2.405925449
136	RY*(14)C4 s(15.02%)p1.92(28.78%)d3.74(56.20%)	0.000032808	-	2.358923697
137	RY*(15)C4 s(11.76%)p5.84(68.68%)d1.66(19.56%)	0.000018468	-	4.804329291
138	RY*(16)C4 s(0.00%)p1.00(84.68%)d0.18(15.32%)	0.000027867	-	0.776576222
139	RY*(17)C4 s(12.25%)p3.96(48.52%)d3.20(39.23%)	0.000016104	-	2.056425909
140	RY*(18)C4 s(42.45%)p0.37(15.73%)d0.98(41.82%)	0.000015983	-	2.213300209
141	RY*(19)C4 s(77.63%)p0.24(18.94%)d0.04(3.42%)	0.000001388	-	17.104242284
142	RY*(20)C4 s(5.03%)p1.14(5.75%)d17.75(89.22%)	0.000001817	-	3.375927426
143	RY*(21)C4 s(0.00%)p1.00(4.22%)d22.68(95.78%)	-0.000000000	-	3.266908377
144	RY*(22)C4 s(0.00%)p1.00(99.06%)d0.01(0.94%)	0.000000000	-	2.663932140
145	RY*(1)C5 s(1.26%)p72.25(91.31%)d5.87(7.42%)	0.005720875	-	1.324392781
146	RY*(2)C5 s(0.47%)p99.99(95.91%)d7.65(3.62%)	0.002505537	-	1.142271574
147	RY*(3)C5 s(0.00%)p1.00(89.50%)d0.12(10.50%)	0.001505995	-	0.568574582
148	RY*(4)C5 s(83.98%)p0.09(7.42%)d0.10(8.60%)	0.000704472	-	1.353985154
149	RY*(5)C5 s(0.53%)p40.18(21.36%)d99.99(78.10%)	0.000536744	-	1.945437651
150	RY*(6)C5 s(0.00%)p1.00(8.44%)d10.85(91.56%)	0.000317721	-	1.288142532
151	RY*(7)C5 s(5.50%)p3.60(19.80%)d13.58(74.69%)	0.000261332	-	2.449161722
152	RY*(8)C5 s(0.00%)p1.00(18.24%)d4.48(81.76%)	0.000203595	-	2.424236648
153	RY*(9)C5 s(19.47%)p2.07(40.32%)d2.06(40.21%)	0.000154379	-	1.960370953
154	RY*(10)C5 s(3.45%)p4.59(15.82%)d23.41(80.73%)	0.000105330	-	2.166500906
155	RY*(11)C5 s(5.00%)p10.69(53.49%)d8.29(41.50%)	0.000047371	-	2.660407038
156	RY*(12)C5 s(47.90%)p0.93(44.43%)d0.16(7.67%)	0.000041463	-	1.165693837
157	RY*(13)C5 s(7.17%)p7.71(55.25%)d5.24(37.58%)	0.000016976	-	3.117739192
158	RY*(14)C5 s(3.32%)p8.32(27.63%)d20.80(69.05%)	0.000014442	-	3.079914524
159	RY*(15)C5 s(0.00%)p1.00(69.63%)d0.44(30.37%)	0.000000482	-	0.629192883
160	RY*(16)C5 s(0.00%)p1.00(18.15%)d4.51(81.85%)	0.000005152	-	1.990742104
161	RY*(17)C5 s(0.00%)p1.00(95.71%)d0.04(4.29%)	0.000003024	-	2.814805706
162	RY*(18)C5 s(5.67%)p11.75(66.55%)d4.90(27.78%)	0.000005729	-	2.578460844
163	RY*(19)C5 s(95.69%)p0.03(2.99%)d0.01(1.32%)	0.000004715	-	20.585393617
164	RY*(20)C5 s(1.05%)p2.95(3.09%)d91.47(95.86%)	0.000000967	-	3.554431268
165	RY*(21)C5 s(19.66%)p2.79(54.76%)d1.30(25.58%)	0.000002595	-	1.454368096
166	RY*(22)C5 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000002700	-	2.760077501
167	RY*(1)C6 s(0.39%)p99.99(96.17%)d8.95(3.45%)	0.007306426	-	1.324687253
168	RY*(2)C6 s(0.00%)p1.00(89.07%)d0.12(10.93%)	0.004185457	-	1.293903131
169	RY*(3)C6 s(0.00%)p1.00(51.30%)d0.95(48.70%)	0.001692598	-	1.390764946
170	RY*(4)C6 s(36.93%)p0.04(1.65%)d1.66(61.42%)	0.000935281	-	1.522181295
171	RY*(5)C6 s(44.99%)p0.42(18.73%)d0.81(36.28%)	0.000849490	-	2.020139283
172	RY*(6)C6 s(0.00%)p1.00(29.17%)d2.43(70.83%)	0.000523780	-	3.211486632
173	RY*(7)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000253910	-	3.307767746
174	RY*(8)C6 s(8.02%)p0.14(1.16%)d11.33(90.83%)	0.000087818	-	4.722783269
175	RY*(9)C6 s(0.00%)p1.00(38.07%)d1.63(61.93%)	0.000067029	-	1.698453466
176	RY*(10)C6 s(16.22%)p0.84(13.64%)d4.32(70.14%)	0.000059048	-	3.189625408
177	RY*(11)C6 s(41.63%)p1.16(48.44%)d0.24(9.93%)	0.000057344	-	1.830834505
178	RY*(12)C6 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000031328	-	2.397767176
179	RY*(13)C6 s(0.00%)p1.00(83.80%)d0.19(16.20%)	0.000024636	-	3.285568041
180	RY*(14)C6 s(0.00%)p1.00(97.64%)d0.02(2.36%)	0.000023739	-	0.631351623
181	RY*(15)C6 s(10.89%)p4.12(44.87%)d4.06(44.23%)	0.000010555	-	2.965468582
182	RY*(16)C6 s(41.89%)p0.19(7.75%)d1.20(50.36%)	0.000004472	-	2.390269649
183	RY*(17)C6 s(0.00%)p1.00(63.34%)d0.58(36.66%)	0.000000881	-	1.198802730
184	RY*(18)C6 s(0.00%)p1.00(99.31%)d0.01(0.69%)	0.000000108	-	2.811243487
185	RY*(19)C6 s(9.81%)p6.85(67.18%)d2.35(23.01%)	0.000001814	-	1.790042921
186	RY*(20)C6 s(0.00%)p1.00(48.01%)d1.08(51.99%)	0.000000017	-	1.223951120
187	RY*(21)C6 s(89.39%)p0.00(0.38%)d0.11(10.24%)	0.000002503	-	19.015658915
188	RY*(22)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000004424	-	1.286947163
189	RY*(1)C7 s(0.00%)p1.00(96.74%)d0.03(3.26%)	0.004206281	-	1.071254924
190	RY*(2)C7 s(0.00%)p1.00(96.98%)d0.03(3.02%)	0.003421204	-	0.386113490
191	RY*(3)C7 s(33.98%)p1.89(64.14%)d0.06(1.88%)	0.000459155	-	1.960453434
192	RY*(4)C7 s(13.93%)p3.57(49.73%)d2.61(36.34%)	0.000318271	-	1.851576593
193	RY*(5)C7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000116628	-	0.686811092
194	RY*(6)C7 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.000107249	-	1.286672459
195	RY*(7)C7 s(12.68%)p0.11(1.45%)d6.77(85.87%)	0.000050949	-	1.675821929
196	RY*(8)C7 s(17.08%)p3.17(54.13%)d1.68(28.78%)	0.000026310	-	3.222096462
197	RY*(9)C7 s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.000007528	-	3.129665139
198	RY*(10)C7 s(90.76%)p0.07(6.38%)d0.03(2.86%)	0.000004401	-	20.258574332
199	RY*(11)C7 s(9.18%)p9.66(88.71%)d0.23(2.11%)	0.000006618	-	0.560656912
200	RY*(12)C7 s(19.14%)p1.29(24.63%)d2.94(56.23%)	0.000003579	-	2.570304832
201	RY*(13)C7 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000011699	-	0.673598691
202	RY*(14)C7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000010	-	3.290871135
203	RY*(15)C7 s(0.00%)p1.00(3.07%)d31.62(96.93%)	0.000008502	-	1.616877081
204	RY*(16)C7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000006197	-	2.744703862
205	RY*(17)C7 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001647	-	0.613687970
206	RY*(18)C7 s(0.00%)p1.00(2.72%)d35.77(97.28%)	0.000003866	-	3.634730577
207	RY*(19)C7 s(82.42%)p0.00(0.34%)d0.21(17.24%)	0.000002197	-	0.834357048
208	RY*(20)C7 s(0.02%)p7.34(0.18%)d99.99(99.79%)	0.000002064	-	3.587338959
209	RY*(21)C7 s(0.00%)p1.00(100.00%)	0.000001178	-	2.607035168
210	RY*(22)C7 s(20.88%)p0.50(10.51%)d3.29(68.61%)	0.000007459	-	2.251811277
211	RY*(1)H8 s(97.91%)p0.02(2.09%)	0.000790597	-	0.942733828
212	RY*(2)H8 s(0.00%)p1.00(100.00%)	0.000260781	-	1.852103685
213	RY*(3)H8 s(94.24%)p0.06(5.76%)	0.000144450	-	2.044363043
214	RY*(4)H8 s(1.98%)p49.58(98.02%)	0.000042215	-	2.500312343
215	RY*(5)H8 s(5.92%)p15.90(94.08%)	0.000026004	-	2.582384214
216	RY*(1)H9 s(97.91%)p0.02(2.09%)	0.000790597	-	0.942733828
217	RY*(2)H9 s(0.00%)p1.00(100.00%)	0.000260781	-	1.852103685
218	RY*(3)H9 s(94.24%)p0.06(5.76%)	0.000144450	-	2.044363043
219	RY*(4)H9 s(1.98%)p49.58(98.02%)	0.000042215	-	2.500312343
220	RY*(5)H9 s(5.92%)p15.90(94.08%)	0.000026004	-	2.582384214
221	RY*(1)H10 s(99.80%)p0.00(0.20%)	0.001848049	-	0.508792014
222	RY*(2)H10 s(0.00%)p1.00(100.00%)	0.000230934	-	1.940989303
223	RY*(3)H10 s(90.66%)p0.10(9.34%)	0.000200642	-	2.382787410
224	RY*(4)H10 s(5.79%)p16.27(94.21%)	0.000064667	-	2.709743284
225	RY*(5)H10 s(3.78%)p25.46(96.22%)	0.000045764	-	2.794632435
226	RY*(1)H11 s(99.21%)p0.01(0.79%)	0.001087449	-	1.343329210
227	RY*(2)H11 s(95.60%)p0.05(4.40%)	0.000181473	-	1.769467926
228	RY*(3)H11 s(0.00%)p1.00(100.00%)	0.000185402	-	1.965168493
229	RY*(4)H11 s(4.48%)p21.33(95.52%)	0.000044178	-	2.717193797
230	RY*(5)H11 s(0.75%)p99.99(99.25%)	0.000038110	-	2.719131580
231	RY*(1)N12 s(0.00%)p1.00(97.34%)d0.03(2.66%)	0.013669108	-	1.062635638
232	RY*(2)N12 s(4.64%)p11.57(53.63%)d9.00(41.73%)	0.010416919	-	1.140955072
233	RY*(3)N12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.005046592	-	1.340703168
234	RY*(4)N12 s(0.00%)p1.00(4.13%)d23.20(95.87%)	0.003819369	-	2.106243989
235	RY*(5)N12 s(15.19%)p3.11(47.18%)d2.48(37.63%)	0.003534546	-	1.536594959
236	RY*(6)N12 s(0.00%)p1.00(13.38%)d6.48(86.62%)	0.003357730	-	1.469901463
237	RY*(7)N12 s(30.00%)p0.33(9.75%)d2.01(60.25%)	0.000721340	-	1.781173459
238	RY*(8)N12 s(0.00%)p1.00(91.09%)d0.10(8.91%)	0.000248907	-	0.864824806
239	RY*(9)N12 s(0.00%)p1.00(8.54%)d10.71(91.46%)	0.000137488	-	4.840102685
240	RY*(10)N12 s(49.64%)p0.31(15.55%)d0.70(34.81%)	0.000127107	-	1.425148123
241	RY*(11)N12 s(0.00%)p1.00(92.58%)d0.08(7.42%)	0.000055888	-	1.183107097
242	RY*(12)N12 s(31.05%)p1.67(51.97%)d0.55(16.98%)	0.000043366	-	2.047246239
243	RY*(13)N12 s(21.20%)p3.06(64.97%)d0.65(13.84%)	0.000018538	-	3.715091214
244	RY*(14)N12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000005293	-	4.680912603
245	RY*(15)N12 s(0.00%)p1.00(95.77%)d0.04(4.23%)	0.000011372	-	0.541955936
246	RY*(16)N12 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000000000	-	4.598125741
247	RY*(17)N12 s(0.00%)p1.00(99.35%)d0.01(0.65%)	0.000000000	-	3.655714205
248	RY*(18)N12 s(44.30%)p1.05(46.59%)d0.21(9.11%)	0.000008140	-	1.167386168
249	RY*(19)N12 s(0.00%)p1.00(97.55%)d0.03(2.45%)	0.000001220	-	4.480485794
250	RY*(20)N12 s(3.54%)p1.96(6.94%)d25.29(89.52%)	0.000001655	-	4.735393644
251	RY*(21)N12 s(98.92%)p0.00(0.28%)d0.01(0.81%)	0.000000196	-	34.921430681
252	RY*(22)N12 s(1.82%)p1.66(3.01%)d52.32(95.17%)	0.000002344	-	4.920217582
253	RY*(1)O13 s(19.68%)p3.75(73.72%)d0.34(6.61%)	0.003089443	-	0.849197044
254	RY*(2)O13 s(0.00%)p1.00(88.84%)d0.13(11.16%)	0.002948030	-	0.779818107
255	RY*(3)O13 s(35.09%)p1.53(53.77%)d0.32(11.14%)	0.000933289	-	0.996045448
256	RY*(4)O13 s(58.69%)p0.62(36.66%)d0.08(4.65%)	0.000284020	-	1.287324450
257	RY*(5)O13 s(17.34%)p2.16(37.41%)d2.61(45.25%)	0.000086934	-	1.901405709
258	RY*(6)O13 s(0.56%)p99.99(93.21%)d11.16(6.23%)	0.000091876	-	1.125966014
259	RY*(7)O13 s(0.00%)p1.00(72.59%)d0.38(27.41%)	0.000059488	-	1.098329878
260	RY*(8)O13 s(7.76%)p5.33(41.34%)d6.56(50.90%)	0.000035141	-	2.357492943
261	RY*(9)O13 s(0.00%)p1.00(12.38%)d7.08(87.62%)	0.000025282	-	1.578602306
262	RY*(10)O13 s(99.94%)p0.00(0.04%)d0.00(0.02%)	0.000000015	-	49.521279663
263	RY*(11)O13 s(0.00%)p1.00(98.38%)d0.02(1.62%)	0.000000091	-	4.858152100
264	RY*(12)O13 s(1.19%)p82.04(97.97%)d0.70(0.84%)	0.000001200	-	5.172937607
265	RY*(13)O13 s(0.00%)p1.00(27.31%)d2.66(72.69%)	0.000000336	-	2.199457257
266	RY*(14)O13 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000055	-	6.703448143
267	RY*(15)O13 s(5.68%)p14.65(83.26%)d1.95(11.06%)	0.000006506	-	4.254326457
268	RY*(16)O13 s(0.00%)p1.00(0.38%)d99.99(99.62%)	0.000000058	-	6.648131006
269	RY*(17)O13 s(23.06%)p1.02(23.54%)d2.32(53.40%)	0.000004957	-	2.123226036
270	RY*(18)O13 s(0.18%)p6.71(1.18%)d99.99(98.64%)	0.000001127	-	6.955617343
271	RY*(19)O13 s(22.64%)p0.10(2.18%)d3.32(75.18%)	0.000006006	-	2.519498534
272	RY*(20)O13 s(1.42%)p1.23(1.74%)d68.28(96.84%)	0.000000613	-	6.668777935
273	RY*(21)O13 s(6.28%)p7.65(48.06%)d7.27(45.66%)	0.000004796	-	1.942135471
274	RY*(22)O13 s(0.39%)p15.88(6.17%)d99.99(93.44%)	0.000000685	-	6.577268929
275	RY*(1)O14 s(19.68%)p3.75(73.72%)d0.34(6.61%)	0.003089443	-	0.849197044
276	RY*(2)O14 s(0.00%)p1.00(88.84%)d0.13(11.16%)	0.002948030	-	0.779818107
277	RY*(3)O14 s(35.09%)p1.53(53.77%)d0.32(11.14%)	0.000933289	-	0.996045448
278	RY*(4)O14 s(58.69%)p0.62(36.66%)d0.08(4.65%)	0.000284020	-	1.287324450
279	RY*(5)O14 s(17.34%)p2.16(37.41%)d2.61(45.25%)	0.000086934	-	1.901405710
280	RY*(6)O14 s(0.56%)p99.99(93.21%)d11.16(6.23%)	0.000091876	-	1.125966015
281	RY*(7)O14 s(0.00%)p1.00(72.59%)d0.38(27.41%)	0.000059488	-	1.098329878
282	RY*(8)O14 s(7.76%)p5.33(41.34%)d6.56(50.90%)	0.000035141	-	2.357492928
283	RY*(9)O14 s(0.00%)p1.00(12.38%)d7.08(87.62%)	0.000025282	-	1.578602306
284	RY*(10)O14 s(99.94%)p0.00(0.04%)d0.00(0.02%)	0.000000015	-	49.521279663
285	RY*(11)O14 s(0.00%)p1.00(98.38%)d0.02(1.62%)	0.000000091	-	4.858152100
286	RY*(12)O14 s(1.19%)p82.04(97.97%)d0.70(0.84%)	0.000001200	-	5.172937606
287	RY*(13)O14 s(0.00%)p1.00(27.31%)d2.66(72.69%)	0.000000336	-	2.199457257
288	RY*(14)O14 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000055	-	6.703448143
289	RY*(15)O14 s(5.68%)p14.65(83.26%)d1.95(11.06%)	0.000006506	-	4.254326471
290	RY*(16)O14 s(0.00%)p1.00(0.38%)d99.99(99.62%)	0.000000058	-	6.648131006
291	RY*(17)O14 s(23.06%)p1.02(23.54%)d2.32(53.40%)	0.000004957	-	2.123226039
292	RY*(18)O14 s(0.18%)p6.71(1.18%)d99.99(98.64%)	0.000001127	-	6.955617343
293	RY*(19)O14 s(22.64%)p0.10(2.18%)d3.32(75.18%)	0.000006006	-	2.519498533
294	RY*(20)O14 s(1.42%)p1.23(1.74%)d68.28(96.84%)	0.000000613	-	6.668777935
295	RY*(21)O14 s(6.28%)p7.65(48.06%)d7.27(45.66%)	0.000004796	-	1.942135471
296	RY*(22)O14 s(0.39%)p15.88(6.17%)d99.99(93.44%)	0.000000685	-	6.577268929
297	RY*(1)H15 s(99.21%)p0.01(0.79%)	0.001087449	-	1.343329210
298	RY*(2)H15 s(95.60%)p0.05(4.40%)	0.000181473	-	1.769467926
299	RY*(3)H15 s(0.00%)p1.00(100.00%)	0.000185402	-	1.965168493
300	RY*(4)H15 s(4.48%)p21.33(95.52%)	0.000044178	-	2.717193796
301	RY*(5)H15 s(0.75%)p99.99(99.25%)	0.000038110	-	2.719131580
302	RY*(1)H16 s(99.80%)p0.00(0.20%)	0.001848049	-	0.508792014
303	RY*(2)H16 s(0.00%)p1.00(100.00%)	0.000230934	-	1.940989303
304	RY*(3)H16 s(90.66%)p0.10(9.34%)	0.000200642	-	2.382787410
305	RY*(4)H16 s(5.79%)p16.27(94.21%)	0.000064667	-	2.709743285
306	RY*(5)H16 s(3.78%)p25.46(96.22%)	0.000045764	-	2.794632435

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	193, 194	1.978991752	-	-0.715381776
2	BD(2)C1-C2	195, 196	1.849212624	-	-0.258243812
3	BD(1)C1-C6	197, 198	1.971022023	-	-0.644559655
4	BD(1)C1-H16	199, 200	1.978758727	-	-0.501877869
5	BD(1)C2-C3	201, 202	1.969758242	-	-0.665444953
6	BD(1)C2-H15	203, 204	1.975393433	-	-0.506295707
7	BD(1)C3-C4	205, 206	1.969758242	-	-0.665444953
8	BD(1)C3-N12	207, 208	1.989594428	-	-0.847617147
9	BD(2)C3-N12	209, 210	1.766750284	-	-0.337279069
10	BD(1)C4-C5	211, 212	1.978991752	-	-0.715381776
11	BD(2)C4-C5	213, 214	1.849212624	-	-0.258243812
12	BD(1)C4-H11	215, 216	1.975393433	-	-0.506295707
13	BD(1)C5-C6	217, 218	1.971022024	-	-0.644559655
14	BD(1)C5-H10	219, 220	1.978758727	-	-0.501877869
15	BD(1)C6-C7	221, 222	1.984402586	-	-0.713582556
16	BD(2)C6-C7	223, 224	1.879413902	-	-0.253151622
17	BD(1)C7-H8	225, 226	1.985044521	-	-0.502702213
18	BD(1)C7-H9	227, 228	1.985044521	-	-0.502702213
19	BD(1)N12-O13	229, 230	1.994874817	-	-0.968091934
20	BD(1)N12-O14	231, 232	1.994874817	-	-0.968091934
21	CR(1)C1	233	1.999062752	-	-10.016496730
22	CR(1)C2	234	1.999075424	-	-10.021691096
23	CR(1)C3	235	1.998926504	-	-10.056173799
24	CR(1)C4	236	1.999075424	-	-10.021691096
25	CR(1)C5	237	1.999062752	-	-10.016496730
26	CR(1)C6	238	1.999051310	-	-10.029392927
27	CR(1)C7	239	1.999168903	-	-10.003474338
28	CR(1)N12	240	1.999237963	-	-14.337350266
29	CR(1)O13	241	1.999823402	-	-18.904397146
30	CR(1)O14	242	1.999823402	-	-18.904397146
31	LP(1)O13	243	1.984322512	-	-0.779125957
32	LP(2)O13	244	1.919624528	-	-0.263256750
33	LP(3)O13	245	1.660406748	-	-0.253240034
34	LP(1)O14	246	1.984322512	-	-0.779125957
35	LP(2)O14	247	1.919624528	-	-0.263256750
36	LP(3)O14	248	1.660406748	-	-0.253240034
37	RY*(1)C1	249	0.005720875	-	1.324392781
38	RY*(2)C1	250	0.002505537	-	1.142271574
39	RY*(3)C1	251	0.001505995	-	0.568574582
40	RY*(4)C1	252	0.000704472	-	1.353985150
41	RY*(5)C1	253	0.000536744	-	1.945437664
42	RY*(6)C1	254	0.000317721	-	1.288142532
43	RY*(7)C1	255	0.000261332	-	2.449161732
44	RY*(8)C1	256	0.000203595	-	2.424236648
45	RY*(9)C1	257	0.000154379	-	1.960370984
46	RY*(10)C1	258	0.000105330	-	2.166501009
47	RY*(11)C1	259	0.000047371	-	2.660407072
48	RY*(12)C1	260	0.000041463	-	1.165692966
49	RY*(13)C1	261	0.000016976	-	3.117739802
50	RY*(14)C1	262	0.000014442	-	3.079915117
51	RY*(15)C1	263	0.000000482	-	0.629192884
52	RY*(16)C1	264	0.000005152	-	1.990742104
53	RY*(17)C1	265	0.000003024	-	2.814805705
54	RY*(18)C1	266	0.000005729	-	2.578461117
55	RY*(19)C1	267	0.000004715	-	20.585393686
56	RY*(20)C1	268	0.000000967	-	3.554431261
57	RY*(21)C1	269	0.000002595	-	1.454367240
58	RY*(22)C1	270	0.000002700	-	2.760077501
59	RY*(1)C2	271	0.005787889	-	1.292283948
60	RY*(2)C2	272	0.003412832	-	1.055820520
61	RY*(3)C2	273	0.001889793	-	0.545876825
62	RY*(4)C2	274	0.000767149	-	1.583596997
63	RY*(5)C2	275	0.000500007	-	1.763076390
64	RY*(6)C2	276	0.000392991	-	2.204426137
65	RY*(7)C2	277	0.000267600	-	1.652167228
66	RY*(8)C2	278	0.000177390	-	1.568616787
67	RY*(9)C2	279	0.000172028	-	2.752839084
68	RY*(10)C2	280	0.000139352	-	3.024932230
69	RY*(11)C2	281	0.000065891	-	2.885884772
70	RY*(12)C2	282	0.000066191	-	1.923566633
71	RY*(13)C2	283	0.000063586	-	2.405925134
72	RY*(14)C2	284	0.000032808	-	2.358927138
73	RY*(15)C2	285	0.000018468	-	4.804326829
74	RY*(16)C2	286	0.000027867	-	0.776576222
75	RY*(17)C2	287	0.000016104	-	2.056425979
76	RY*(18)C2	288	0.000015983	-	2.213302875
77	RY*(19)C2	289	0.000001388	-	17.104240928
78	RY*(20)C2	290	0.000001817	-	3.375925978
79	RY*(21)C2	291	0.000000000	-	3.266908377
80	RY*(22)C2	292	-0.000000000	-	2.663932140
81	RY*(1)C3	293	0.006058315	-	1.135789722
82	RY*(2)C3	294	0.005628923	-	1.618682494
83	RY*(3)C3	295	0.002625283	-	0.651161802
84	RY*(4)C3	296	0.001151378	-	1.694258843
85	RY*(5)C3	297	0.000727762	-	1.231826993
86	RY*(6)C3	298	0.000517259	-	2.225174996
87	RY*(7)C3	299	0.000410652	-	2.638970573
88	RY*(8)C3	300	0.000358348	-	1.939099289
89	RY*(9)C3	301	0.000342603	-	2.943433281
90	RY*(10)C3	302	0.000280748	-	1.370965458
91	RY*(11)C3	303	0.000138019	-	2.619002669
92	RY*(12)C3	304	0.000098717	-	1.448960467
93	RY*(13)C3	305	0.000073545	-	3.292052057
94	RY*(14)C3	306	0.000073910	-	1.590562253
95	RY*(15)C3	307	0.000044229	-	1.744348735
96	RY*(16)C3	308	0.000031834	-	1.700181184
97	RY*(17)C3	309	0.000024129	-	3.347490110
98	RY*(18)C3	310	0.000021019	-	10.843760600
99	RY*(19)C3	311	0.000000952	-	11.490645200
100	RY*(20)C3	312	-0.000000000	-	1.476494417
101	RY*(21)C3	313	-0.000000000	-	2.719644233
102	RY*(22)C3	314	0.000004370	-	2.849236638
103	RY*(1)C4	315	0.005787889	-	1.292283948
104	RY*(2)C4	316	0.003412832	-	1.055820520
105	RY*(3)C4	317	0.001889793	-	0.545876825
106	RY*(4)C4	318	0.000767149	-	1.583597041
107	RY*(5)C4	319	0.000500007	-	1.763076390
108	RY*(6)C4	320	0.000392991	-	2.204426192
109	RY*(7)C4	321	0.000267600	-	1.652167124
110	RY*(8)C4	322	0.000177390	-	1.568616787
111	RY*(9)C4	323	0.000172028	-	2.752839092
112	RY*(10)C4	324	0.000139352	-	3.024932279
113	RY*(11)C4	325	0.000065891	-	2.885885317
114	RY*(12)C4	326	0.000066191	-	1.923566633
115	RY*(13)C4	327	0.000063586	-	2.405925449
116	RY*(14)C4	328	0.000032808	-	2.358923697
117	RY*(15)C4	329	0.000018468	-	4.804329291
118	RY*(16)C4	330	0.000027867	-	0.776576222
119	RY*(17)C4	331	0.000016104	-	2.056425909
120	RY*(18)C4	332	0.000015983	-	2.213300209
121	RY*(19)C4	333	0.000001388	-	17.104242284
122	RY*(20)C4	334	0.000001817	-	3.375927426
123	RY*(21)C4	335	-0.000000000	-	3.266908377
124	RY*(22)C4	336	0.000000000	-	2.663932140
125	RY*(1)C5	337	0.005720875	-	1.324392781
126	RY*(2)C5	338	0.002505537	-	1.142271574
127	RY*(3)C5	339	0.001505995	-	0.568574582
128	RY*(4)C5	340	0.000704472	-	1.353985154
129	RY*(5)C5	341	0.000536744	-	1.945437651
130	RY*(6)C5	342	0.000317721	-	1.288142532
131	RY*(7)C5	343	0.000261332	-	2.449161722
132	RY*(8)C5	344	0.000203595	-	2.424236648
133	RY*(9)C5	345	0.000154379	-	1.960370953
134	RY*(10)C5	346	0.000105330	-	2.166500906
135	RY*(11)C5	347	0.000047371	-	2.660407038
136	RY*(12)C5	348	0.000041463	-	1.165693837
137	RY*(13)C5	349	0.000016976	-	3.117739192
138	RY*(14)C5	350	0.000014442	-	3.079914524
139	RY*(15)C5	351	0.000000482	-	0.629192883
140	RY*(16)C5	352	0.000005152	-	1.990742104
141	RY*(17)C5	353	0.000003024	-	2.814805706
142	RY*(18)C5	354	0.000005729	-	2.578460844
143	RY*(19)C5	355	0.000004715	-	20.585393617
144	RY*(20)C5	356	0.000000967	-	3.554431268
145	RY*(21)C5	357	0.000002595	-	1.454368096
146	RY*(22)C5	358	0.000002700	-	2.760077501
147	RY*(1)C6	359	0.007306426	-	1.324687253
148	RY*(2)C6	360	0.004185457	-	1.293903131
149	RY*(3)C6	361	0.001692598	-	1.390764946
150	RY*(4)C6	362	0.000935281	-	1.522181295
151	RY*(5)C6	363	0.000849490	-	2.020139283
152	RY*(6)C6	364	0.000523780	-	3.211486632
153	RY*(7)C6	365	0.000253910	-	3.307767746
154	RY*(8)C6	366	0.000087818	-	4.722783269
155	RY*(9)C6	367	0.000067029	-	1.698453466
156	RY*(10)C6	368	0.000059048	-	3.189625408
157	RY*(11)C6	369	0.000057344	-	1.830834505
158	RY*(12)C6	370	0.000031328	-	2.397767176
159	RY*(13)C6	371	0.000024636	-	3.285568041
160	RY*(14)C6	372	0.000023739	-	0.631351623
161	RY*(15)C6	373	0.000010555	-	2.965468582
162	RY*(16)C6	374	0.000004472	-	2.390269649
163	RY*(17)C6	375	0.000000881	-	1.198802730
164	RY*(18)C6	376	0.000000108	-	2.811243487
165	RY*(19)C6	377	0.000001814	-	1.790042921
166	RY*(20)C6	378	0.000000017	-	1.223951120
167	RY*(21)C6	379	0.000002503	-	19.015658915
168	RY*(22)C6	380	0.000004424	-	1.286947163
169	RY*(1)C7	381	0.004206281	-	1.071254924
170	RY*(2)C7	382	0.003421204	-	0.386113490
171	RY*(3)C7	383	0.000459155	-	1.960453434
172	RY*(4)C7	384	0.000318271	-	1.851576593
173	RY*(5)C7	385	0.000116628	-	0.686811092
174	RY*(6)C7	386	0.000107249	-	1.286672459
175	RY*(7)C7	387	0.000050949	-	1.675821929
176	RY*(8)C7	388	0.000026310	-	3.222096462
177	RY*(9)C7	389	0.000007528	-	3.129665139
178	RY*(10)C7	390	0.000004401	-	20.258574332
179	RY*(11)C7	391	0.000006618	-	0.560656912
180	RY*(12)C7	392	0.000003579	-	2.570304832
181	RY*(13)C7	393	0.000011699	-	0.673598691
182	RY*(14)C7	394	0.000000010	-	3.290871135
183	RY*(15)C7	395	0.000008502	-	1.616877081
184	RY*(16)C7	396	0.000006197	-	2.744703862
185	RY*(17)C7	397	0.000001647	-	0.613687970
186	RY*(18)C7	398	0.000003866	-	3.634730577
187	RY*(19)C7	399	0.000002197	-	0.834357048
188	RY*(20)C7	400	0.000002064	-	3.587338959
189	RY*(21)C7	401	0.000001178	-	2.607035168
190	RY*(22)C7	402	0.000007459	-	2.251811277
191	RY*(1)H8	403	0.000790597	-	0.942733828
192	RY*(2)H8	404	0.000260781	-	1.852103685
193	RY*(3)H8	405	0.000144450	-	2.044363043
194	RY*(4)H8	406	0.000042215	-	2.500312343
195	RY*(5)H8	407	0.000026004	-	2.582384214
196	RY*(1)H9	408	0.000790597	-	0.942733828
197	RY*(2)H9	409	0.000260781	-	1.852103685
198	RY*(3)H9	410	0.000144450	-	2.044363043
199	RY*(4)H9	411	0.000042215	-	2.500312343
200	RY*(5)H9	412	0.000026004	-	2.582384214
201	RY*(1)H10	413	0.001848049	-	0.508792014
202	RY*(2)H10	414	0.000230934	-	1.940989303
203	RY*(3)H10	415	0.000200642	-	2.382787410
204	RY*(4)H10	416	0.000064667	-	2.709743284
205	RY*(5)H10	417	0.000045764	-	2.794632435
206	RY*(1)H11	418	0.001087449	-	1.343329210
207	RY*(2)H11	419	0.000181473	-	1.769467926
208	RY*(3)H11	420	0.000185402	-	1.965168493
209	RY*(4)H11	421	0.000044178	-	2.717193797
210	RY*(5)H11	422	0.000038110	-	2.719131580
211	RY*(1)N12	423	0.013669108	-	1.062635638
212	RY*(2)N12	424	0.010416919	-	1.140955072
213	RY*(3)N12	425	0.005046592	-	1.340703168
214	RY*(4)N12	426	0.003819369	-	2.106243989
215	RY*(5)N12	427	0.003534546	-	1.536594959
216	RY*(6)N12	428	0.003357730	-	1.469901463
217	RY*(7)N12	429	0.000721340	-	1.781173459
218	RY*(8)N12	430	0.000248907	-	0.864824806
219	RY*(9)N12	431	0.000137488	-	4.840102685
220	RY*(10)N12	432	0.000127107	-	1.425148123
221	RY*(11)N12	433	0.000055888	-	1.183107097
222	RY*(12)N12	434	0.000043366	-	2.047246239
223	RY*(13)N12	435	0.000018538	-	3.715091214
224	RY*(14)N12	436	0.000005293	-	4.680912603
225	RY*(15)N12	437	0.000011372	-	0.541955936
226	RY*(16)N12	438	0.000000000	-	4.598125741
227	RY*(17)N12	439	0.000000000	-	3.655714205
228	RY*(18)N12	440	0.000008140	-	1.167386168
229	RY*(19)N12	441	0.000001220	-	4.480485794
230	RY*(20)N12	442	0.000001655	-	4.735393644
231	RY*(21)N12	443	0.000000196	-	34.921430681
232	RY*(22)N12	444	0.000002344	-	4.920217582
233	RY*(1)O13	445	0.003089443	-	0.849197044
234	RY*(2)O13	446	0.002948030	-	0.779818107
235	RY*(3)O13	447	0.000933289	-	0.996045448
236	RY*(4)O13	448	0.000284020	-	1.287324450
237	RY*(5)O13	449	0.000086934	-	1.901405709
238	RY*(6)O13	450	0.000091876	-	1.125966014
239	RY*(7)O13	451	0.000059488	-	1.098329878
240	RY*(8)O13	452	0.000035141	-	2.357492943
241	RY*(9)O13	453	0.000025282	-	1.578602306
242	RY*(10)O13	454	0.000000015	-	49.521279663
243	RY*(11)O13	455	0.000000091	-	4.858152100
244	RY*(12)O13	456	0.000001200	-	5.172937607
245	RY*(13)O13	457	0.000000336	-	2.199457257
246	RY*(14)O13	458	0.000000055	-	6.703448143
247	RY*(15)O13	459	0.000006506	-	4.254326457
248	RY*(16)O13	460	0.000000058	-	6.648131006
249	RY*(17)O13	461	0.000004957	-	2.123226036
250	RY*(18)O13	462	0.000001127	-	6.955617343
251	RY*(19)O13	463	0.000006006	-	2.519498534
252	RY*(20)O13	464	0.000000613	-	6.668777935
253	RY*(21)O13	465	0.000004796	-	1.942135471
254	RY*(22)O13	466	0.000000685	-	6.577268929
255	RY*(1)O14	467	0.003089443	-	0.849197044
256	RY*(2)O14	468	0.002948030	-	0.779818107
257	RY*(3)O14	469	0.000933289	-	0.996045448
258	RY*(4)O14	470	0.000284020	-	1.287324450
259	RY*(5)O14	471	0.000086934	-	1.901405710
260	RY*(6)O14	472	0.000091876	-	1.125966015
261	RY*(7)O14	473	0.000059488	-	1.098329878
262	RY*(8)O14	474	0.000035141	-	2.357492928
263	RY*(9)O14	475	0.000025282	-	1.578602306
264	RY*(10)O14	476	0.000000015	-	49.521279663
265	RY*(11)O14	477	0.000000091	-	4.858152100
266	RY*(12)O14	478	0.000001200	-	5.172937606
267	RY*(13)O14	479	0.000000336	-	2.199457257
268	RY*(14)O14	480	0.000000055	-	6.703448143
269	RY*(15)O14	481	0.000006506	-	4.254326471
270	RY*(16)O14	482	0.000000058	-	6.648131006
271	RY*(17)O14	483	0.000004957	-	2.123226039
272	RY*(18)O14	484	0.000001127	-	6.955617343
273	RY*(19)O14	485	0.000006006	-	2.519498533
274	RY*(20)O14	486	0.000000613	-	6.668777935
275	RY*(21)O14	487	0.000004796	-	1.942135471
276	RY*(22)O14	488	0.000000685	-	6.577268929
277	RY*(1)H15	489	0.001087449	-	1.343329210
278	RY*(2)H15	490	0.000181473	-	1.769467926
279	RY*(3)H15	491	0.000185402	-	1.965168493
280	RY*(4)H15	492	0.000044178	-	2.717193796
281	RY*(5)H15	493	0.000038110	-	2.719131580
282	RY*(1)H16	494	0.001848049	-	0.508792014
283	RY*(2)H16	495	0.000230934	-	1.940989303
284	RY*(3)H16	496	0.000200642	-	2.382787410
285	RY*(4)H16	497	0.000064667	-	2.709743285
286	RY*(5)H16	498	0.000045764	-	2.794632435
287	BD*(1)C1-C2		0.012690922	-	0.632204575
288	BD*(2)C1-C2		0.194792866	-	0.047692579
289	BD*(1)C1-C6		0.029679360	-	0.507938760
290	BD*(1)C1-H16		0.014623771	-	0.445893316
291	BD*(1)C2-C3		0.023861093	-	0.523531011
292	BD*(1)C2-H15		0.014106434	-	0.453712313
293	BD*(1)C3-C4		0.023861093	-	0.523531012
294	BD*(1)C3-N12		0.061385856	-	0.449160971
295	BD*(2)C3-N12		0.641213706	-	-0.048957057
296	BD*(1)C4-C5		0.012690922	-	0.632204575
297	BD*(2)C4-C5		0.194792866	-	0.047692579
298	BD*(1)C4-H11		0.014106434	-	0.453712313
299	BD*(1)C5-C6		0.029679360	-	0.507938760
300	BD*(1)C5-H10		0.014623771	-	0.445893316
301	BD*(1)C6-C7		0.013003757	-	0.614458377
302	BD*(2)C6-C7		0.268507645	-	0.043259180
303	BD*(1)C7-H8		0.006409002	-	0.445577219
304	BD*(1)C7-H9		0.006409002	-	0.445577219
305	BD*(1)N12-O13		0.057019841	-	0.376413358
306	BD*(1)N12-O14		0.057019841	-	0.376413358

Quote

ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"