WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₇NO
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-362.809553823 Hartree
Dipole Moment	1.9811 Debye
Server	chem344 (2215562)
CPU time	962 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.6524536	0.18854555707
b	1.4868947	0.04959746853
c	1.1786978	0.03931712652

Partial Charges

Atom	Symbol	Charge
1	C	-0.158802
2	C	-0.187248
3	C	0.206016
4	C	-0.149051
5	C	-0.137328
6	C	0.202681
7	N	-0.422461
8	H	0.179168
9	H	0.179551
10	H	0.094589
11	H	0.114691
12	O	-0.354189
13	H	0.252763
14	H	0.085589
15	H	0.094031

Molecular Orbitals

Display Range		- / 338
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.64337 Hartree
2	-	2	-14.74424 Hartree
3	-	2	-10.59166 Hartree
4	-	2	-10.57408 Hartree
5	-	2	-10.53997 Hartree
6	-	2	-10.53749 Hartree
7	-	2	-10.53655 Hartree
8	-	2	-10.53439 Hartree
9	-	2	-1.17673 Hartree
10	-	2	-1.02396 Hartree
11	-	2	-0.93992 Hartree
12	-	2	-0.84607 Hartree
13	-	2	-0.81489 Hartree
14	-	2	-0.71233 Hartree
15	-	2	-0.68293 Hartree
16	-	2	-0.62185 Hartree
17	-	2	-0.59099 Hartree
18	-	2	-0.57355 Hartree
19	-	2	-0.52529 Hartree
20	-	2	-0.50478 Hartree
21	-	2	-0.48964 Hartree
22	-	2	-0.48798 Hartree
23	-	2	-0.46446 Hartree
24	-	2	-0.44599 Hartree
25	-	2	-0.43402 Hartree
26	-	2	-0.39744 Hartree
27	-	2	-0.35831 Hartree
28	-	2	-0.30908 Hartree
29	-	2	-0.24462 Hartree
30	-	0	0.02313 Hartree
31	-	0	0.05564 Hartree
32	-	0	0.06594 Hartree
33	-	0	0.07029 Hartree
34	-	0	0.09686 Hartree
35	-	0	0.09778 Hartree
36	-	0	0.13087 Hartree
37	-	0	0.14839 Hartree
38	-	0	0.17123 Hartree
39	-	0	0.21115 Hartree
40	-	0	0.22353 Hartree
41	-	0	0.24177 Hartree
42	-	0	0.26634 Hartree
43	-	0	0.29471 Hartree
44	-	0	0.31297 Hartree
45	-	0	0.32210 Hartree
46	-	0	0.32867 Hartree
47	-	0	0.35740 Hartree
48	-	0	0.35837 Hartree
49	-	0	0.36646 Hartree
50	-	0	0.37249 Hartree
51	-	0	0.38848 Hartree
52	-	0	0.39821 Hartree
53	-	0	0.40360 Hartree
54	-	0	0.42400 Hartree
55	-	0	0.43117 Hartree
56	-	0	0.43962 Hartree
57	-	0	0.44152 Hartree
58	-	0	0.45258 Hartree
59	-	0	0.47452 Hartree
60	-	0	0.48147 Hartree
61	-	0	0.48420 Hartree
62	-	0	0.49915 Hartree
63	-	0	0.50809 Hartree
64	-	0	0.51359 Hartree
65	-	0	0.51772 Hartree
66	-	0	0.52762 Hartree
67	-	0	0.53146 Hartree
68	-	0	0.53756 Hartree
69	-	0	0.55691 Hartree
70	-	0	0.58071 Hartree
71	-	0	0.59667 Hartree
72	-	0	0.60661 Hartree
73	-	0	0.62998 Hartree
74	-	0	0.67268 Hartree
75	-	0	0.68181 Hartree
76	-	0	0.68608 Hartree
77	-	0	0.71851 Hartree
78	-	0	0.72002 Hartree
79	-	0	0.72172 Hartree
80	-	0	0.74668 Hartree
81	-	0	0.75978 Hartree
82	-	0	0.78260 Hartree
83	-	0	0.78930 Hartree
84	-	0	0.79820 Hartree
85	-	0	0.80702 Hartree
86	-	0	0.82412 Hartree
87	-	0	0.83996 Hartree
88	-	0	0.85628 Hartree
89	-	0	0.88369 Hartree
90	-	0	0.88920 Hartree
91	-	0	0.90249 Hartree
92	-	0	0.91594 Hartree
93	-	0	0.93549 Hartree
94	-	0	0.96039 Hartree
95	-	0	0.99560 Hartree
96	-	0	1.00378 Hartree
97	-	0	1.03029 Hartree
98	-	0	1.03979 Hartree
99	-	0	1.05116 Hartree
100	-	0	1.07779 Hartree
101	-	0	1.08780 Hartree
102	-	0	1.10002 Hartree
103	-	0	1.12383 Hartree
104	-	0	1.13037 Hartree
105	-	0	1.15391 Hartree
106	-	0	1.16574 Hartree
107	-	0	1.19164 Hartree
108	-	0	1.22457 Hartree
109	-	0	1.24734 Hartree
110	-	0	1.27161 Hartree
111	-	0	1.28186 Hartree
112	-	0	1.28705 Hartree
113	-	0	1.29445 Hartree
114	-	0	1.30867 Hartree
115	-	0	1.34705 Hartree
116	-	0	1.35092 Hartree
117	-	0	1.35441 Hartree
118	-	0	1.37459 Hartree
119	-	0	1.39606 Hartree
120	-	0	1.40804 Hartree
121	-	0	1.41920 Hartree
122	-	0	1.42433 Hartree
123	-	0	1.45970 Hartree
124	-	0	1.47124 Hartree
125	-	0	1.51102 Hartree
126	-	0	1.53190 Hartree
127	-	0	1.54046 Hartree
128	-	0	1.55670 Hartree
129	-	0	1.56396 Hartree
130	-	0	1.66990 Hartree
131	-	0	1.68414 Hartree
132	-	0	1.68952 Hartree
133	-	0	1.72360 Hartree
134	-	0	1.73604 Hartree
135	-	0	1.77451 Hartree
136	-	0	1.79438 Hartree
137	-	0	1.80758 Hartree
138	-	0	1.92023 Hartree
139	-	0	1.92673 Hartree
140	-	0	1.96630 Hartree
141	-	0	1.96775 Hartree
142	-	0	2.04523 Hartree
143	-	0	2.06145 Hartree
144	-	0	2.09330 Hartree
145	-	0	2.11599 Hartree
146	-	0	2.16571 Hartree
147	-	0	2.17733 Hartree
148	-	0	2.19046 Hartree
149	-	0	2.20879 Hartree
150	-	0	2.21528 Hartree
151	-	0	2.25013 Hartree
152	-	0	2.25505 Hartree
153	-	0	2.27006 Hartree
154	-	0	2.30721 Hartree
155	-	0	2.33359 Hartree
156	-	0	2.35628 Hartree
157	-	0	2.40867 Hartree
158	-	0	2.44301 Hartree
159	-	0	2.45895 Hartree
160	-	0	2.48036 Hartree
161	-	0	2.50262 Hartree
162	-	0	2.51408 Hartree
163	-	0	2.55212 Hartree
164	-	0	2.56156 Hartree
165	-	0	2.58512 Hartree
166	-	0	2.60431 Hartree
167	-	0	2.64230 Hartree
168	-	0	2.66487 Hartree
169	-	0	2.67776 Hartree
170	-	0	2.68407 Hartree
171	-	0	2.72673 Hartree
172	-	0	2.73119 Hartree
173	-	0	2.73394 Hartree
174	-	0	2.75506 Hartree
175	-	0	2.76531 Hartree
176	-	0	2.77163 Hartree
177	-	0	2.77315 Hartree
178	-	0	2.84937 Hartree
179	-	0	2.85340 Hartree
180	-	0	2.86241 Hartree
181	-	0	2.88837 Hartree
182	-	0	2.92249 Hartree
183	-	0	2.94115 Hartree
184	-	0	2.95890 Hartree
185	-	0	2.96174 Hartree
186	-	0	2.98531 Hartree
187	-	0	3.00235 Hartree
188	-	0	3.01662 Hartree
189	-	0	3.04151 Hartree
190	-	0	3.05211 Hartree
191	-	0	3.06561 Hartree
192	-	0	3.07295 Hartree
193	-	0	3.07852 Hartree
194	-	0	3.09363 Hartree
195	-	0	3.10185 Hartree
196	-	0	3.10342 Hartree
197	-	0	3.12475 Hartree
198	-	0	3.13029 Hartree
199	-	0	3.13518 Hartree
200	-	0	3.14067 Hartree
201	-	0	3.16412 Hartree
202	-	0	3.16618 Hartree
203	-	0	3.19747 Hartree
204	-	0	3.20524 Hartree
205	-	0	3.26856 Hartree
206	-	0	3.28188 Hartree
207	-	0	3.29252 Hartree
208	-	0	3.30050 Hartree
209	-	0	3.30798 Hartree
210	-	0	3.33070 Hartree
211	-	0	3.33314 Hartree
212	-	0	3.35767 Hartree
213	-	0	3.37842 Hartree
214	-	0	3.38485 Hartree
215	-	0	3.39416 Hartree
216	-	0	3.40664 Hartree
217	-	0	3.41693 Hartree
218	-	0	3.44036 Hartree
219	-	0	3.45005 Hartree
220	-	0	3.48463 Hartree
221	-	0	3.52371 Hartree
222	-	0	3.53141 Hartree
223	-	0	3.54789 Hartree
224	-	0	3.57222 Hartree
225	-	0	3.60631 Hartree
226	-	0	3.62575 Hartree
227	-	0	3.65148 Hartree
228	-	0	3.67322 Hartree
229	-	0	3.67738 Hartree
230	-	0	3.68631 Hartree
231	-	0	3.71805 Hartree
232	-	0	3.73262 Hartree
233	-	0	3.74119 Hartree
234	-	0	3.75544 Hartree
235	-	0	3.75599 Hartree
236	-	0	3.76297 Hartree
237	-	0	3.77311 Hartree
238	-	0	3.80094 Hartree
239	-	0	3.80149 Hartree
240	-	0	3.84131 Hartree
241	-	0	3.84739 Hartree
242	-	0	3.85255 Hartree
243	-	0	3.85650 Hartree
244	-	0	3.86337 Hartree
245	-	0	3.88763 Hartree
246	-	0	3.90630 Hartree
247	-	0	3.94687 Hartree
248	-	0	3.95204 Hartree
249	-	0	3.95643 Hartree
250	-	0	3.97092 Hartree
251	-	0	3.97774 Hartree
252	-	0	4.02667 Hartree
253	-	0	4.06060 Hartree
254	-	0	4.07344 Hartree
255	-	0	4.08568 Hartree
256	-	0	4.09282 Hartree
257	-	0	4.13104 Hartree
258	-	0	4.16179 Hartree
259	-	0	4.17233 Hartree
260	-	0	4.18358 Hartree
261	-	0	4.21030 Hartree
262	-	0	4.23299 Hartree
263	-	0	4.23448 Hartree
264	-	0	4.26236 Hartree
265	-	0	4.26968 Hartree
266	-	0	4.28795 Hartree
267	-	0	4.29916 Hartree
268	-	0	4.30863 Hartree
269	-	0	4.33041 Hartree
270	-	0	4.34201 Hartree
271	-	0	4.35263 Hartree
272	-	0	4.37358 Hartree
273	-	0	4.39733 Hartree
274	-	0	4.41466 Hartree
275	-	0	4.51569 Hartree
276	-	0	4.53826 Hartree
277	-	0	4.59876 Hartree
278	-	0	4.60669 Hartree
279	-	0	4.63069 Hartree
280	-	0	4.65256 Hartree
281	-	0	4.68824 Hartree
282	-	0	4.70545 Hartree
283	-	0	4.72020 Hartree
284	-	0	4.74198 Hartree
285	-	0	4.78131 Hartree
286	-	0	4.80940 Hartree
287	-	0	4.84497 Hartree
288	-	0	4.87060 Hartree
289	-	0	4.90695 Hartree
290	-	0	4.95244 Hartree
291	-	0	4.98136 Hartree
292	-	0	5.00069 Hartree
293	-	0	5.00431 Hartree
294	-	0	5.02663 Hartree
295	-	0	5.08430 Hartree
296	-	0	5.12866 Hartree
297	-	0	5.13976 Hartree
298	-	0	5.20064 Hartree
299	-	0	5.27827 Hartree
300	-	0	5.34003 Hartree
301	-	0	5.35935 Hartree
302	-	0	5.38697 Hartree
303	-	0	5.48305 Hartree
304	-	0	5.53306 Hartree
305	-	0	5.54664 Hartree
306	-	0	5.57212 Hartree
307	-	0	5.60111 Hartree
308	-	0	5.68280 Hartree
309	-	0	5.74676 Hartree
310	-	0	5.76476 Hartree
311	-	0	5.84257 Hartree
312	-	0	5.85712 Hartree
313	-	0	5.90555 Hartree
314	-	0	5.94953 Hartree
315	-	0	5.99180 Hartree
316	-	0	6.08190 Hartree
317	-	0	6.10676 Hartree
318	-	0	6.20669 Hartree
319	-	0	6.33098 Hartree
320	-	0	6.44515 Hartree
321	-	0	6.50391 Hartree
322	-	0	6.61010 Hartree
323	-	0	6.64738 Hartree
324	-	0	6.68976 Hartree
325	-	0	6.77970 Hartree
326	-	0	6.80308 Hartree
327	-	0	6.85283 Hartree
328	-	0	7.05786 Hartree
329	-	0	7.26470 Hartree
330	-	0	7.41719 Hartree
331	-	0	8.47269 Hartree
332	-	0	12.05881 Hartree
333	-	0	12.34585 Hartree
334	-	0	12.71224 Hartree
335	-	0	12.86643 Hartree
336	-	0	13.42313 Hartree
337	-	0	13.66042 Hartree
338	-	0	15.49716 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23798
2	C	-0.26913
3	C	0.28736
4	C	-0.23957
5	C	-0.23418
6	C	0.14544
7	N	-0.80223
8	H	0.36656
9	H	0.36692
10	H	0.20388
11	H	0.21870
12	O	-0.68088
13	H	0.46961
14	H	0.20166
15	H	0.20384

Natural Atomic Orbitals

Display Range		- / 338
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999175186	-10.386133242 Hartree
2	C1 Val(2S)	0.959684462	-0.201291318 Hartree
3	C1 Ryd(3S)	0.001401498	1.893138150 Hartree
4	C1 Ryd(4S)	0.000168802	3.010315618 Hartree
5	C1 Val(2p)	1.076878897	-0.066702526 Hartree
6	C1 Ryd(3p)	0.003771463	1.496747970 Hartree
7	C1 Ryd(4p)	0.000226528	3.241349190 Hartree
8	C1 Val(2p)	1.131016597	-0.065811033 Hartree
9	C1 Ryd(3p)	0.003588142	1.404344483 Hartree
10	C1 Ryd(4p)	0.000088940	3.211383990 Hartree
11	C1 Val(2p)	1.054141242	-0.115762107 Hartree
12	C1 Ryd(3p)	0.001322409	0.705448595 Hartree
13	C1 Ryd(4p)	0.000148226	2.142413610 Hartree
14	C1 Ryd(3d)	0.001419480	2.437690384 Hartree
15	C1 Ryd(4d)	0.000916048	3.818182937 Hartree
16	C1 Ryd(3d)	0.000160840	1.315126762 Hartree
17	C1 Ryd(4d)	0.000233958	3.104279975 Hartree
18	C1 Ryd(3d)	0.000359475	1.287681953 Hartree
19	C1 Ryd(4d)	0.000093619	3.106220875 Hartree
20	C1 Ryd(3d)	0.001073051	2.739647304 Hartree
21	C1 Ryd(4d)	0.000385978	3.794253366 Hartree
22	C1 Ryd(3d)	0.000570865	2.559772283 Hartree
23	C1 Ryd(4d)	0.000108840	3.633478228 Hartree
24	C1 Ryd(4f)	0.000270750	3.339145004 Hartree
25	C1 Ryd(4f)	0.000226246	3.683732784 Hartree
26	C1 Ryd(4f)	0.000283622	3.559488567 Hartree
27	C1 Ryd(4f)	0.000018461	3.532656631 Hartree
28	C1 Ryd(4f)	0.000015210	3.497590164 Hartree
29	C1 Ryd(4f)	0.000146138	5.092917022 Hartree
30	C1 Ryd(4f)	0.000087105	4.587410163 Hartree
31	C2 Cor(1S)	1.999158850	-10.388797310 Hartree
32	C2 Val(2S)	0.970060142	-0.209052906 Hartree
33	C2 Ryd(3S)	0.001322877	1.768182122 Hartree
34	C2 Ryd(4S)	0.000178540	3.101036380 Hartree
35	C2 Val(2p)	1.092684423	-0.074596220 Hartree
36	C2 Ryd(3p)	0.004098754	1.351428172 Hartree
37	C2 Ryd(4p)	0.000279755	3.215334395 Hartree
38	C2 Val(2p)	1.127416182	-0.070189661 Hartree
39	C2 Ryd(3p)	0.002975808	1.425467374 Hartree
40	C2 Ryd(4p)	0.000099357	3.023439361 Hartree
41	C2 Val(2p)	1.062485768	-0.120277067 Hartree
42	C2 Ryd(3p)	0.001177080	0.673691890 Hartree
43	C2 Ryd(4p)	0.000113149	2.095380388 Hartree
44	C2 Ryd(3d)	0.001325706	2.223231603 Hartree
45	C2 Ryd(4d)	0.000752094	3.708496767 Hartree
46	C2 Ryd(3d)	0.000231807	1.280588187 Hartree
47	C2 Ryd(4d)	0.000223073	3.039503700 Hartree
48	C2 Ryd(3d)	0.000668496	1.208469576 Hartree
49	C2 Ryd(4d)	0.000118636	3.036375786 Hartree
50	C2 Ryd(3d)	0.001567104	2.485828972 Hartree
51	C2 Ryd(4d)	0.000250935	3.743184169 Hartree
52	C2 Ryd(3d)	0.000591591	2.284848870 Hartree
53	C2 Ryd(4d)	0.000157796	3.509713786 Hartree
54	C2 Ryd(4f)	0.000333713	3.300975930 Hartree
55	C2 Ryd(4f)	0.000240394	3.631431652 Hartree
56	C2 Ryd(4f)	0.000262723	3.524347142 Hartree
57	C2 Ryd(4f)	0.000040344	3.480109278 Hartree
58	C2 Ryd(4f)	0.000022882	3.447792839 Hartree
59	C2 Ryd(4f)	0.000158762	5.030332458 Hartree
60	C2 Ryd(4f)	0.000131819	4.606461686 Hartree
61	C3 Cor(1S)	1.998854719	-10.454309935 Hartree
62	C3 Val(2S)	0.850717791	-0.136723087 Hartree
63	C3 Ryd(3S)	0.002000656	1.905576971 Hartree
64	C3 Ryd(4S)	0.000102613	2.272845902 Hartree
65	C3 Val(2p)	0.770693305	-0.029768083 Hartree
66	C3 Ryd(3p)	0.005232141	1.263811864 Hartree
67	C3 Ryd(4p)	0.000290092	3.439006970 Hartree
68	C3 Val(2p)	1.074639580	-0.070788727 Hartree
69	C3 Ryd(3p)	0.003154758	1.473439908 Hartree
70	C3 Ryd(4p)	0.000130228	2.213203234 Hartree
71	C3 Val(2p)	0.999219627	-0.111437489 Hartree
72	C3 Ryd(3p)	0.001569057	0.723122417 Hartree
73	C3 Ryd(4p)	0.000283447	2.013459211 Hartree
74	C3 Ryd(4d)	0.000785971	4.593233356 Hartree
75	C3 Ryd(3d)	0.000208068	4.098361340 Hartree
76	C3 Ryd(4d)	0.001489941	2.878428020 Hartree
77	C3 Ryd(3d)	0.000273017	2.282511823 Hartree
78	C3 Ryd(4d)	0.000379992	2.944263296 Hartree
79	C3 Ryd(3d)	0.000034854	2.410674319 Hartree
80	C3 Ryd(3d)	0.000698071	4.311442803 Hartree
81	C3 Ryd(4d)	0.000255448	4.823526122 Hartree
82	C3 Ryd(4d)	0.000224262	4.760778760 Hartree
83	C3 Ryd(3d)	0.000312196	3.849087000 Hartree
84	C3 Ryd(4f)	0.000355748	3.341892726 Hartree
85	C3 Ryd(4f)	0.000117446	3.491732296 Hartree
86	C3 Ryd(4f)	0.000217141	3.552747470 Hartree
87	C3 Ryd(4f)	0.000042046	3.485847452 Hartree
88	C3 Ryd(4f)	0.000027919	3.407846638 Hartree
89	C3 Ryd(4f)	0.000139883	4.509989611 Hartree
90	C3 Ryd(4f)	0.000191358	4.539299157 Hartree
91	C4 Cor(1S)	1.999167942	-10.382687637 Hartree
92	C4 Val(2S)	0.971245766	-0.202439584 Hartree
93	C4 Ryd(3S)	0.001392460	1.774826869 Hartree
94	C4 Ryd(4S)	0.000147222	3.087649932 Hartree
95	C4 Val(2p)	1.084449508	-0.062244720 Hartree
96	C4 Ryd(3p)	0.004455747	1.404353162 Hartree
97	C4 Ryd(4p)	0.000192344	3.102240701 Hartree
98	C4 Val(2p)	1.134921288	-0.066314709 Hartree
99	C4 Ryd(3p)	0.003397731	1.421604027 Hartree
100	C4 Ryd(4p)	0.000097656	3.008775734 Hartree
101	C4 Val(2p)	1.031347204	-0.110492294 Hartree
102	C4 Ryd(3p)	0.001433423	0.693137797 Hartree
103	C4 Ryd(4p)	0.000124296	2.080507742 Hartree
104	C4 Ryd(3d)	0.001363011	2.171097339 Hartree
105	C4 Ryd(4d)	0.000738364	3.772560108 Hartree
106	C4 Ryd(3d)	0.000166842	1.238280998 Hartree
107	C4 Ryd(4d)	0.000217481	3.103168175 Hartree
108	C4 Ryd(3d)	0.000780264	1.158123699 Hartree
109	C4 Ryd(4d)	0.000139666	3.089229401 Hartree
110	C4 Ryd(3d)	0.001658659	2.487605125 Hartree
111	C4 Ryd(4d)	0.000294461	3.813749579 Hartree
112	C4 Ryd(3d)	0.000546641	2.250770219 Hartree
113	C4 Ryd(4d)	0.000130059	3.611581666 Hartree
114	C4 Ryd(4f)	0.000313184	3.307494907 Hartree
115	C4 Ryd(4f)	0.000220160	3.649672844 Hartree
116	C4 Ryd(4f)	0.000266648	3.524279207 Hartree
117	C4 Ryd(4f)	0.000037875	3.481935551 Hartree
118	C4 Ryd(4f)	0.000023518	3.463412133 Hartree
119	C4 Ryd(4f)	0.000169152	5.045144307 Hartree
120	C4 Ryd(4f)	0.000128476	4.609553488 Hartree
121	C5 Cor(1S)	1.999174480	-10.385126488 Hartree
122	C5 Val(2S)	0.961979085	-0.200729959 Hartree
123	C5 Ryd(3S)	0.001225906	1.951434293 Hartree
124	C5 Ryd(4S)	0.000149295	2.989507246 Hartree
125	C5 Val(2p)	1.082596978	-0.065033004 Hartree
126	C5 Ryd(3p)	0.003853276	1.530995016 Hartree
127	C5 Ryd(4p)	0.000209190	3.218984953 Hartree
128	C5 Val(2p)	1.126378250	-0.063149649 Hartree
129	C5 Ryd(3p)	0.003204627	1.432540530 Hartree
130	C5 Ryd(4p)	0.000092058	3.166336401 Hartree
131	C5 Val(2p)	1.047486270	-0.114011051 Hartree
132	C5 Ryd(3p)	0.001169901	0.727213552 Hartree
133	C5 Ryd(4p)	0.000144933	2.125276076 Hartree
134	C5 Ryd(3d)	0.001499209	2.382809623 Hartree
135	C5 Ryd(4d)	0.000965031	3.872014036 Hartree
136	C5 Ryd(3d)	0.000158230	1.268047753 Hartree
137	C5 Ryd(4d)	0.000224038	3.159138267 Hartree
138	C5 Ryd(3d)	0.000360583	1.238580460 Hartree
139	C5 Ryd(4d)	0.000092841	3.158350159 Hartree
140	C5 Ryd(3d)	0.001128704	2.725948965 Hartree
141	C5 Ryd(4d)	0.000376307	3.835599991 Hartree
142	C5 Ryd(3d)	0.000546651	2.486035096 Hartree
143	C5 Ryd(4d)	0.000121875	3.701693297 Hartree
144	C5 Ryd(4f)	0.000259357	3.339596950 Hartree
145	C5 Ryd(4f)	0.000229031	3.682573915 Hartree
146	C5 Ryd(4f)	0.000276634	3.561211832 Hartree
147	C5 Ryd(4f)	0.000019333	3.533049769 Hartree
148	C5 Ryd(4f)	0.000015352	3.499340613 Hartree
149	C5 Ryd(4f)	0.000151658	5.088703176 Hartree
150	C5 Ryd(4f)	0.000089047	4.582429688 Hartree
151	C6 Cor(1S)	1.999085983	-10.429266914 Hartree
152	C6 Val(2S)	0.862955917	-0.147883088 Hartree
153	C6 Ryd(3S)	0.001744578	1.996477255 Hartree
154	C6 Ryd(4S)	0.000069670	2.285720800 Hartree
155	C6 Val(2p)	0.898715940	-0.040651380 Hartree
156	C6 Ryd(3p)	0.004558884	1.399830518 Hartree
157	C6 Ryd(4p)	0.000172269	3.182256560 Hartree
158	C6 Val(2p)	1.078838983	-0.069523823 Hartree
159	C6 Ryd(3p)	0.002824112	1.548630437 Hartree
160	C6 Ryd(4p)	0.000138641	2.538982378 Hartree
161	C6 Val(2p)	0.995100959	-0.106542662 Hartree
162	C6 Ryd(3p)	0.001655669	0.704494338 Hartree
163	C6 Ryd(4p)	0.000166671	2.148383994 Hartree
164	C6 Ryd(3d)	0.002276285	2.595438942 Hartree
165	C6 Ryd(4d)	0.000777732	4.317621172 Hartree
166	C6 Ryd(3d)	0.000515854	1.338784689 Hartree
167	C6 Ryd(4d)	0.000806034	3.191163873 Hartree
168	C6 Ryd(3d)	0.000039206	1.353063638 Hartree
169	C6 Ryd(4d)	0.000302629	3.170399739 Hartree
170	C6 Ryd(3d)	0.002456247	2.256776891 Hartree
171	C6 Ryd(4d)	0.000299407	3.888273277 Hartree
172	C6 Ryd(3d)	0.000195416	2.287760990 Hartree
173	C6 Ryd(4d)	0.000199119	4.396471759 Hartree
174	C6 Ryd(4f)	0.000199083	3.423817985 Hartree
175	C6 Ryd(4f)	0.000092500	3.642739691 Hartree
176	C6 Ryd(4f)	0.000193042	3.728550374 Hartree
177	C6 Ryd(4f)	0.000013786	3.594804248 Hartree
178	C6 Ryd(4f)	0.000007114	3.569425895 Hartree
179	C6 Ryd(4f)	0.000066566	5.134386259 Hartree
180	C6 Ryd(4f)	0.000087621	4.545353791 Hartree
181	N7 Cor(1S)	1.999553506	-14.569135476 Hartree
182	N7 Val(2S)	1.358274767	-0.614651618 Hartree
183	N7 Ryd(3S)	0.000276912	1.709284109 Hartree
184	N7 Ryd(4S)	0.000024652	8.749484373 Hartree
185	N7 Val(2p)	1.290714705	-0.230092263 Hartree
186	N7 Ryd(3p)	0.000993827	0.703717015 Hartree
187	N7 Ryd(4p)	0.000158695	4.745256345 Hartree
188	N7 Val(2p)	1.358772958	-0.224774087 Hartree
189	N7 Ryd(3p)	0.002064528	0.923469337 Hartree
190	N7 Ryd(4p)	0.000076651	4.195068706 Hartree
191	N7 Val(2p)	1.772103652	-0.290784393 Hartree
192	N7 Ryd(3p)	0.004911439	0.647054859 Hartree
193	N7 Ryd(4p)	0.000057184	3.485947277 Hartree
194	N7 Ryd(3d)	0.000359667	1.699430226 Hartree
195	N7 Ryd(4d)	0.000164485	5.116735628 Hartree
196	N7 Ryd(3d)	0.001953898	1.449716045 Hartree
197	N7 Ryd(4d)	0.000040243	4.756848405 Hartree
198	N7 Ryd(3d)	0.004228413	1.535385519 Hartree
199	N7 Ryd(4d)	0.000024152	5.006123875 Hartree
200	N7 Ryd(3d)	0.003058104	1.803845818 Hartree
201	N7 Ryd(4d)	0.000027139	5.105964484 Hartree
202	N7 Ryd(3d)	0.003534653	1.507121611 Hartree
203	N7 Ryd(4d)	0.000084816	4.838228540 Hartree
204	N7 Ryd(4f)	0.000273501	4.559713455 Hartree
205	N7 Ryd(4f)	0.000192854	4.673983641 Hartree
206	N7 Ryd(4f)	0.000103468	4.630573344 Hartree
207	N7 Ryd(4f)	0.000018049	4.890527803 Hartree
208	N7 Ryd(4f)	0.000027933	4.936531097 Hartree
209	N7 Ryd(4f)	0.000120633	5.196935153 Hartree
210	N7 Ryd(4f)	0.000035588	5.155680717 Hartree
211	H8 Val(1S)	0.630993289	0.106744940 Hartree
212	H8 Ryd(2S)	0.000715955	0.926151559 Hartree
213	H8 Ryd(3S)	0.000346197	1.822610730 Hartree
214	H8 Ryd(2p)	0.000208428	2.340576744 Hartree
215	H8 Ryd(3p)	0.000109498	3.918943253 Hartree
216	H8 Ryd(2p)	0.000033559	3.760879056 Hartree
217	H8 Ryd(3p)	0.000229007	3.965592253 Hartree
218	H8 Ryd(2p)	0.000503799	2.243357751 Hartree
219	H8 Ryd(3p)	0.000083373	3.744017070 Hartree
220	H8 Ryd(3d)	0.000047355	4.139414077 Hartree
221	H8 Ryd(3d)	0.000035426	3.765117684 Hartree
222	H8 Ryd(3d)	0.000068395	4.074196998 Hartree
223	H8 Ryd(3d)	0.000047347	4.125704571 Hartree
224	H8 Ryd(3d)	0.000020839	3.815997241 Hartree
225	H9 Val(1S)	0.630630163	0.107135698 Hartree
226	H9 Ryd(2S)	0.000723111	0.931644781 Hartree
227	H9 Ryd(3S)	0.000345018	1.818556515 Hartree
228	H9 Ryd(2p)	0.000205280	2.359167832 Hartree
229	H9 Ryd(3p)	0.000111923	3.922803272 Hartree
230	H9 Ryd(2p)	0.000033828	3.750746379 Hartree
231	H9 Ryd(3p)	0.000226585	3.962690207 Hartree
232	H9 Ryd(2p)	0.000503072	2.238383888 Hartree
233	H9 Ryd(3p)	0.000082781	3.742362441 Hartree
234	H9 Ryd(3d)	0.000047788	4.144281031 Hartree
235	H9 Ryd(3d)	0.000036313	3.769641003 Hartree
236	H9 Ryd(3d)	0.000067800	4.067731424 Hartree
237	H9 Ryd(3d)	0.000047271	4.126259052 Hartree
238	H9 Ryd(3d)	0.000020842	3.815176190 Hartree
239	H10 Val(1S)	0.794105332	0.052130951 Hartree
240	H10 Ryd(2S)	0.000803159	1.164002098 Hartree
241	H10 Ryd(3S)	0.000172007	1.816557857 Hartree
242	H10 Ryd(3p)	0.000123789	4.206338361 Hartree
243	H10 Ryd(2p)	0.000077564	3.071292382 Hartree
244	H10 Ryd(3p)	0.000300047	4.433020396 Hartree
245	H10 Ryd(2p)	0.000086462	3.841901551 Hartree
246	H10 Ryd(3p)	0.000022958	3.860861820 Hartree
247	H10 Ryd(2p)	0.000121233	1.554896171 Hartree
248	H10 Ryd(3d)	0.000083465	4.195226400 Hartree
249	H10 Ryd(3d)	0.000022074	3.627578780 Hartree
250	H10 Ryd(3d)	0.000051065	3.895890245 Hartree
251	H10 Ryd(3d)	0.000072554	4.188606807 Hartree
252	H10 Ryd(3d)	0.000077333	4.000624926 Hartree
253	H11 Val(1S)	0.779148993	0.063521712 Hartree
254	H11 Ryd(2S)	0.000858385	0.847110236 Hartree
255	H11 Ryd(3S)	0.000172056	1.937223804 Hartree
256	H11 Ryd(3p)	0.000118717	4.001985488 Hartree
257	H11 Ryd(2p)	0.000086305	3.083484338 Hartree
258	H11 Ryd(2p)	0.000353475	4.098154629 Hartree
259	H11 Ryd(3p)	0.000075317	4.182380418 Hartree
260	H11 Ryd(3p)	0.000003871	3.752384545 Hartree
261	H11 Ryd(2p)	0.000147170	1.623264459 Hartree
262	H11 Ryd(3d)	0.000118849	4.180813541 Hartree
263	H11 Ryd(3d)	0.000020601	3.621166317 Hartree
264	H11 Ryd(3d)	0.000052776	3.894608025 Hartree
265	H11 Ryd(3d)	0.000064976	4.192222024 Hartree
266	H11 Ryd(3d)	0.000075489	3.921010963 Hartree
267	O12 Cor(1S)	1.999800919	-19.429623942 Hartree
268	O12 Val(2S)	1.655085332	-0.991408818 Hartree
269	O12 Ryd(3S)	0.000390107	1.981278042 Hartree
270	O12 Ryd(4S)	0.000012602	9.538947221 Hartree
271	O12 Val(2p)	1.469521336	-0.342868536 Hartree
272	O12 Ryd(3p)	0.001101099	0.774658888 Hartree
273	O12 Ryd(4p)	0.000033849	4.916502591 Hartree
274	O12 Val(2p)	1.647388512	-0.356667552 Hartree
275	O12 Ryd(3p)	0.001221047	1.035270717 Hartree
276	O12 Ryd(4p)	0.000055175	4.593023011 Hartree
277	O12 Val(2p)	1.896716868	-0.390338063 Hartree
278	O12 Ryd(3p)	0.002345736	0.808686832 Hartree
279	O12 Ryd(4p)	0.000000663	3.906814627 Hartree
280	O12 Ryd(3d)	0.001354088	3.148955658 Hartree
281	O12 Ryd(4d)	0.000063825	6.802857370 Hartree
282	O12 Ryd(3d)	0.000782332	2.319540203 Hartree
283	O12 Ryd(4d)	0.000036221	6.422172918 Hartree
284	O12 Ryd(3d)	0.001675017	2.259091579 Hartree
285	O12 Ryd(4d)	0.000073308	6.213841922 Hartree
286	O12 Ryd(3d)	0.001633237	3.411311111 Hartree
287	O12 Ryd(4d)	0.000092893	6.801289393 Hartree
288	O12 Ryd(3d)	0.000992917	2.705472733 Hartree
289	O12 Ryd(4d)	0.000016839	6.622641620 Hartree
290	O12 Ryd(4f)	0.000196365	5.514908835 Hartree
291	O12 Ryd(4f)	0.000089104	5.483968821 Hartree
292	O12 Ryd(4f)	0.000044807	5.552246357 Hartree
293	O12 Ryd(4f)	0.000005585	5.616885908 Hartree
294	O12 Ryd(4f)	0.000032295	5.478838016 Hartree
295	O12 Ryd(4f)	0.000070111	6.026615039 Hartree
296	O12 Ryd(4f)	0.000052658	6.062284771 Hartree
297	H13 Val(1S)	0.524940489	0.143159985 Hartree
298	H13 Ryd(2S)	0.000757612	0.854325056 Hartree
299	H13 Ryd(3S)	0.000472319	1.945587021 Hartree
300	H13 Ryd(2p)	0.000857144	2.175817680 Hartree
301	H13 Ryd(3p)	0.000121810	3.778873680 Hartree
302	H13 Ryd(2p)	0.000410549	3.224701633 Hartree
303	H13 Ryd(3p)	0.000444806	3.950153386 Hartree
304	H13 Ryd(2p)	0.002242907	1.660962737 Hartree
305	H13 Ryd(3p)	0.000023027	3.356845052 Hartree
306	H13 Ryd(3d)	0.000043916	4.144274007 Hartree
307	H13 Ryd(3d)	0.000024876	3.412414076 Hartree
308	H13 Ryd(3d)	0.000006367	3.874613183 Hartree
309	H13 Ryd(3d)	0.000031530	4.194861521 Hartree
310	H13 Ryd(3d)	0.000011403	3.777684545 Hartree
311	H14 Val(1S)	0.795954068	0.040212068 Hartree
312	H14 Ryd(2S)	0.001021599	0.910866673 Hartree
313	H14 Ryd(3S)	0.000164166	1.860332697 Hartree
314	H14 Ryd(3p)	0.000126166	4.081885262 Hartree
315	H14 Ryd(2p)	0.000124883	2.981836773 Hartree
316	H14 Ryd(3p)	0.000344819	4.199016997 Hartree
317	H14 Ryd(2p)	0.000083148	4.128977784 Hartree
318	H14 Ryd(3p)	0.000009015	3.817577620 Hartree
319	H14 Ryd(2p)	0.000187172	1.519900011 Hartree
320	H14 Ryd(3d)	0.000122836	4.156872935 Hartree
321	H14 Ryd(3d)	0.000020987	3.596466523 Hartree
322	H14 Ryd(3d)	0.000053511	3.875329730 Hartree
323	H14 Ryd(3d)	0.000053753	4.174175585 Hartree
324	H14 Ryd(3d)	0.000077795	3.887608391 Hartree
325	H15 Val(1S)	0.794109957	0.049782710 Hartree
326	H15 Ryd(2S)	0.000837262	1.152489968 Hartree
327	H15 Ryd(3S)	0.000171243	1.825757376 Hartree
328	H15 Ryd(3p)	0.000118850	4.183029614 Hartree
329	H15 Ryd(2p)	0.000075500	3.044657232 Hartree
330	H15 Ryd(3p)	0.000307367	4.410232265 Hartree
331	H15 Ryd(2p)	0.000079116	3.888292430 Hartree
332	H15 Ryd(3p)	0.000020212	3.862790310 Hartree
333	H15 Ryd(2p)	0.000132675	1.549586316 Hartree
334	H15 Ryd(3d)	0.000082579	4.192669043 Hartree
335	H15 Ryd(3d)	0.000021537	3.616468204 Hartree
336	H15 Ryd(3d)	0.000052721	3.902105955 Hartree
337	H15 Ryd(3d)	0.000074947	4.186270638 Hartree
338	H15 Ryd(3d)	0.000074066	3.998823595 Hartree

Natural Hybrid Orbitals

Display Range		- / 338
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(36.29%)p1.75(63.61%)d0.00(0.08%)	0.989301696	-0.081626583 Hartree
2	BD(1)C2(C1)	0.998571471	-0.086331202 Hartree
3	BD(1)C1(C6) 1s(35.81%)p1.79(64.08%)d0.00(0.09%)	0.988936988	-0.078240186 Hartree
4	BD(1)C6(C1)	1.010510502	-0.085719613 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.03%)	1.054913250	-0.116563667 Hartree
6	BD(2)C6(C1)	0.996210930	-0.108114961 Hartree
7	BD(1)C1(H15) 1s(27.87%)p2.59(72.07%)d0.00(0.04%)	1.194569396	-0.145204013 Hartree
8	BD(1)H15(C1)	0.794601216	0.052076991 Hartree
9	BD(1)C2(C3) 2s(35.25%)p1.83(64.62%)d0.00(0.11%)	1.004135091	-0.085449158 Hartree
10	BD(1)C3(C2)	1.005545804	-0.086016314 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.04%)	1.063418470	-0.121757097 Hartree
12	BD(2)C3(C2)	1.000125727	-0.113354488 Hartree
13	BD(1)C2(H14) 2s(27.86%)p2.59(72.05%)d0.00(0.07%)	1.193102286	-0.152281888 Hartree
14	BD(1)H14(C2)	0.796556137	0.041610237 Hartree
15	BD(1)C3(C4) 3s(36.66%)p1.73(63.28%)d0.00(0.04%)	1.007905905	-0.085067392 Hartree
16	BD(1)C4(C3)	0.994530960	-0.077962181 Hartree
17	BD(1)C3(O12) 3s(26.02%)p2.84(73.88%)d0.00(0.09%)	0.686474742	-0.049865870 Hartree
18	BD(1)O12(C3)	1.329800411	-0.506416337 Hartree
19	BD(1)C4(C5) 4s(36.67%)p1.72(63.24%)d0.00(0.08%)	0.993427530	-0.077294841 Hartree
20	BD(1)C5(C4)	0.993920745	-0.078755676 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.92%)d0.00(0.05%)	1.032334293	-0.111322434 Hartree
22	BD(2)C5(C4)	1.048263885	-0.114792624 Hartree
23	BD(1)C4(H11) 4s(28.46%)p2.51(71.46%)d0.00(0.06%)	1.208219117	-0.146553473 Hartree
24	BD(1)H11(C4)	0.779724359	0.064846137 Hartree
25	BD(1)C5(C6) 5s(35.62%)p1.80(64.27%)d0.00(0.09%)	0.987335700	-0.077873124 Hartree
26	BD(1)C6(C5)	1.012574089	-0.086781452 Hartree
27	BD(1)C5(H10) 5s(27.84%)p2.59(72.10%)d0.00(0.04%)	1.194768809	-0.143581562 Hartree
28	BD(1)H10(C5)	0.794592722	0.054440847 Hartree
29	BD(1)C6(N7) 6s(29.02%)p2.44(70.94%)d0.00(0.04%)	0.820059807	-0.070423858 Hartree
30	BD(1)N7(C6)	1.188538311	-0.322984808 Hartree
31	BD(1)N7(H8) 7s(25.11%)p2.97(74.63%)d0.01(0.24%)	1.362370669	-0.330310273 Hartree
32	BD(1)H8(N7)	0.631391261	0.109355461 Hartree
33	BD(1)N7(H9) 7s(25.11%)p2.97(74.63%)d0.01(0.24%)	1.362706669	-0.330328988 Hartree
34	BD(1)H9(N7)	0.631027277	0.109765412 Hartree
35	BD(1)O12(H13) 12s(21.50%)p3.65(78.39%)d0.00(0.11%)	1.468595050	-0.477241572 Hartree
36	BD(1)H13(O12)	0.525571087	0.152538438 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999177213	-10.386464379 Hartree
38	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999160327	-10.389296350 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998859925	-10.454506242 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999169521	-10.383077250 Hartree
41	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999176305	-10.385469352 Hartree
42	CR(1)C6 s(100.00%)	1.999088655	-10.429464595 Hartree
43	CR(1)N7 s(100.00%)p0.00(0.00%)	1.999550667	-14.569373083 Hartree
44	CR(1)O12 s(100.00%)p0.00(0.00%)	1.999800270	-19.430146606 Hartree
45	LP(1)N7 s(13.66%)p6.31(86.16%)d0.01(0.17%)	1.884021121	-0.367415074 Hartree
46	LP(1)O12 s(45.11%)p1.22(54.84%)d0.00(0.05%)	1.979331389	-0.699308587 Hartree
47	LP(2)O12 s(0.00%)p1.00(99.86%)d0.00(0.13%)	1.900067857	-0.391895087 Hartree
48	RY*(1)C1 s(0.01%)p99.99(79.91%)d99.99(19.98%)	0.004846248	1.827154976 Hartree
49	RY*(2)C1 s(0.17%)p99.99(94.19%)d31.32(5.42%)	0.001959001	2.139857641 Hartree
50	RY*(3)C1 s(13.34%)p5.00(66.71%)d1.38(18.35%)	0.001275171	1.247022118 Hartree
51	RY*(4)C1 s(48.59%)p0.51(25.01%)d0.50(24.53%)	0.001213372	2.210958391 Hartree
52	RY*(5)C1 s(0.49%)p26.93(13.13%)d99.99(83.65%)	0.000573160	2.334922394 Hartree
53	RY*(6)C1 s(0.03%)p87.05(2.86%)d99.99(94.51%)	0.000367238	3.055929990 Hartree
54	RY*(7)C1 s(15.71%)p0.41(6.44%)d4.60(72.23%)	0.000278281	1.493835378 Hartree
55	RY*(8)C1 s(12.41%)p1.14(14.12%)d5.50(68.20%)	0.000165308	1.801446458 Hartree
56	RY*(9)C1 s(2.13%)p23.45(49.96%)d17.52(37.31%)	0.000126269	3.125942360 Hartree
57	RY*(10)C1 s(1.17%)p14.35(16.76%)d49.73(58.10%)	0.000106138	2.439093138 Hartree
58	RY*(11)C1 s(49.74%)p0.30(14.68%)d0.49(24.62%)	0.000069164	2.663066821 Hartree
59	RY*(12)C1 s(10.69%)p2.60(27.84%)d3.68(39.37%)	0.000036324	3.639648913 Hartree
60	RY*(13)C1 s(4.48%)p2.51(11.24%)d15.17(67.90%)	0.000015973	1.883024011 Hartree
61	RY*(14)C1 s(3.45%)p3.89(13.41%)d4.83(16.66%)	0.000024921	3.997162288 Hartree
62	RY*(15)C1 s(5.46%)p7.68(41.97%)d9.23(50.40%)	0.000005303	3.306045732 Hartree
63	RY*(16)C1 s(6.43%)p1.72(11.07%)d11.32(72.75%)	0.000008009	3.479037582 Hartree
64	RY*(17)C1 s(0.72%)p99.99(88.43%)d11.79(8.44%)	0.000001822	2.227955254 Hartree
65	RY*(18)C1 s(3.17%)p0.21(0.66%)d29.38(93.06%)	0.000002830	4.236971978 Hartree
66	RY*(19)C1 s(0.13%)p11.12(1.46%)d37.25(4.89%)	0.000000602	3.175976222 Hartree
67	RY*(20)C1 s(2.39%)p4.20(10.03%)d3.67(8.76%)	0.000001518	3.359380818 Hartree
68	RY*(21)C1 s(0.06%)p99.99(8.50%)d99.99(10.95%)	0.000002948	3.405347664 Hartree
69	RY*(22)C1 s(0.01%)p13.67(0.17%)d99.99(7.92%)	0.000000164	3.382178723 Hartree
70	RY*(23)C1 s(0.12%)p2.39(0.29%)d97.07(11.65%)	0.000000417	3.198716411 Hartree
71	RY*(24)C1 s(19.03%)p0.03(0.62%)d0.06(1.21%)	0.000003115	5.226848788 Hartree
72	RY*(25)C1 s(0.11%)p7.91(0.84%)d99.99(98.86%)	0.000000239	3.309290563 Hartree
73	RY*(1)C2 s(0.11%)p99.99(79.92%)d99.99(19.13%)	0.004567698	1.836849459 Hartree
74	RY*(2)C2 s(2.76%)p34.06(94.14%)d0.78(2.16%)	0.001842861	1.850937298 Hartree
75	RY*(3)C2 s(41.02%)p0.71(29.05%)d0.68(28.00%)	0.001189852	1.655236757 Hartree
76	RY*(4)C2 s(24.77%)p1.71(42.30%)d1.26(31.13%)	0.001151129	1.270149872 Hartree
77	RY*(5)C2 s(0.88%)p22.60(19.83%)d86.04(75.50%)	0.000580408	2.903677892 Hartree
78	RY*(6)C2 s(0.07%)p99.99(14.06%)d99.99(83.98%)	0.000486327	1.894443941 Hartree
79	RY*(7)C2 s(3.54%)p6.17(21.86%)d16.94(60.03%)	0.000320033	2.404608497 Hartree
80	RY*(8)C2 s(8.86%)p3.25(28.76%)d5.75(50.94%)	0.000300776	2.317809187 Hartree
81	RY*(9)C2 s(25.12%)p1.21(30.34%)d1.39(34.81%)	0.000097805	2.770581601 Hartree
82	RY*(10)C2 s(29.59%)p0.45(13.23%)d1.67(49.27%)	0.000083332	2.258504925 Hartree
83	RY*(11)C2 s(1.34%)p25.40(34.15%)d42.93(57.71%)	0.000046177	2.277774361 Hartree
84	RY*(12)C2 s(1.77%)p4.51(7.99%)d12.59(22.30%)	0.000017424	3.616916188 Hartree
85	RY*(13)C2 s(0.19%)p99.99(88.44%)d26.51(5.13%)	0.000004344	2.252858549 Hartree
86	RY*(14)C2 s(0.01%)p1.00(0.62%)d99.99(99.32%)	0.000008239	2.540343171 Hartree
87	RY*(15)C2 s(2.37%)p10.79(25.57%)d26.35(62.45%)	0.000012890	3.717471857 Hartree
88	RY*(16)C2 s(5.11%)p1.82(9.33%)d16.18(82.75%)	0.000005350	3.663022017 Hartree
89	RY*(17)C2 s(0.61%)p55.12(33.67%)d99.99(65.50%)	0.000008205	3.587525690 Hartree
90	RY*(18)C2 s(42.09%)p0.35(14.72%)d1.02(42.82%)	0.000003708	3.723038877 Hartree
91	RY*(19)C2 s(0.03%)p67.36(2.17%)d87.15(2.81%)	0.000001013	3.214847683 Hartree
92	RY*(20)C2 s(2.21%)p0.96(2.12%)d1.90(4.21%)	0.000001945	3.564329208 Hartree
93	RY*(21)C2 s(0.54%)p2.85(1.53%)d9.33(5.00%)	0.000001357	3.431730071 Hartree
94	RY*(22)C2 s(0.04%)p31.87(1.20%)d99.99(11.43%)	0.000001683	3.297660304 Hartree
95	RY*(23)C2 s(0.00%)p1.00(2.39%)d0.93(2.22%)	0.000000254	3.391058893 Hartree
96	RY*(24)C2 s(6.79%)p0.03(0.18%)d1.72(11.66%)	0.000001809	4.459609837 Hartree
97	RY*(25)C2 s(0.24%)p11.57(2.74%)d99.99(89.45%)	0.000006297	2.266868879 Hartree
98	RY*(1)C3 s(1.23%)p78.50(96.75%)d1.38(1.70%)	0.005358310	1.438497243 Hartree
99	RY*(2)C3 s(36.14%)p1.47(53.14%)d0.29(10.52%)	0.002653900	2.217134075 Hartree
100	RY*(3)C3 s(0.00%)p1.00(12.37%)d6.55(81.06%)	0.002128123	2.192349401 Hartree
101	RY*(4)C3 s(37.76%)p1.06(40.02%)d0.42(15.71%)	0.001020624	2.643552309 Hartree
102	RY*(5)C3 s(0.21%)p99.99(84.51%)d63.68(13.13%)	0.000945277	0.834945024 Hartree
103	RY*(6)C3 s(9.12%)p0.79(7.25%)d7.44(67.87%)	0.000557210	3.657638472 Hartree
104	RY*(7)C3 s(0.00%)p1.00(0.86%)d99.99(93.85%)	0.000475037	2.711539784 Hartree
105	RY*(8)C3 s(15.64%)p0.06(0.95%)d4.27(66.85%)	0.000187395	2.865907942 Hartree
106	RY*(9)C3 s(12.37%)p0.47(5.87%)d6.47(80.04%)	0.000117460	4.119050066 Hartree
107	RY*(10)C3 s(0.52%)p39.63(20.53%)d81.54(42.23%)	0.000119670	3.686597415 Hartree
108	RY*(11)C3 s(1.10%)p42.39(46.77%)d43.95(48.49%)	0.000063432	3.496846054 Hartree
109	RY*(12)C3 s(22.39%)p0.73(16.40%)d2.50(55.95%)	0.000033021	4.036030081 Hartree
110	RY*(13)C3 s(19.50%)p3.59(69.95%)d0.50(9.66%)	0.000020545	3.096287141 Hartree
111	RY*(14)C3 s(12.62%)p0.06(0.79%)d5.32(67.18%)	0.000014627	3.611833661 Hartree
112	RY*(15)C3 s(0.15%)p99.99(28.34%)d99.99(26.61%)	0.000021649	3.371205312 Hartree
113	RY*(16)C3 s(0.00%)p1.00(0.45%)d99.99(99.53%)	0.000000013	2.831476878 Hartree
114	RY*(17)C3 s(0.06%)p99.99(99.23%)d10.61(0.69%)	0.000005466	2.161554828 Hartree
115	RY*(18)C3 s(0.00%)p1.00(0.09%)d99.99(99.87%)	0.000000230	2.494711516 Hartree
116	RY*(19)C3 s(0.00%)p1.00(0.04%)d99.99(6.07%)	0.000000037	3.347867099 Hartree
117	RY*(20)C3 s(0.21%)p0.98(0.21%)d81.99(17.44%)	0.000000588	3.718016089 Hartree
118	RY*(21)C3 s(0.06%)p1.41(0.09%)d99.99(6.87%)	0.000005498	3.959064084 Hartree
119	RY*(22)C3 s(0.00%)p1.00(2.04%)d0.21(0.43%)	0.000000202	3.403599659 Hartree
120	RY*(23)C3 s(0.00%)p0.00(0.01%)d1.00(5.48%)	0.000000003	3.529389907 Hartree
121	RY*(24)C3 s(12.07%)p0.09(1.05%)d1.22(14.71%)	0.000000421	4.531150803 Hartree
122	RY*(25)C3 s(18.87%)p0.66(12.51%)d3.60(67.89%)	0.000000530	4.615666808 Hartree
123	RY*(1)C4 s(0.03%)p99.99(84.79%)d99.99(14.33%)	0.004884146	1.792072167 Hartree
124	RY*(2)C4 s(1.56%)p59.69(93.33%)d2.70(4.22%)	0.002177025	1.680229738 Hartree
125	RY*(3)C4 s(31.53%)p1.54(48.56%)d0.57(18.00%)	0.001298115	1.574478383 Hartree
126	RY*(4)C4 s(30.81%)p1.55(47.68%)d0.63(19.52%)	0.001248008	1.603462770 Hartree
127	RY*(5)C4 s(7.52%)p1.10(8.26%)d10.73(80.65%)	0.000760694	2.831958934 Hartree
128	RY*(6)C4 s(0.05%)p37.77(1.97%)d99.99(92.16%)	0.000588669	1.111873412 Hartree
129	RY*(7)C4 s(0.10%)p27.93(2.78%)d99.99(89.59%)	0.000351810	3.237326565 Hartree
130	RY*(8)C4 s(12.53%)p1.44(18.05%)d5.15(64.52%)	0.000283685	2.047085371 Hartree
131	RY*(9)C4 s(2.91%)p17.51(50.93%)d12.95(37.66%)	0.000078971	2.746224350 Hartree
132	RY*(10)C4 s(45.03%)p0.10(4.61%)d0.80(35.98%)	0.000084531	2.276200761 Hartree
133	RY*(11)C4 s(0.24%)p99.99(34.22%)d99.99(41.78%)	0.000048364	3.391422540 Hartree
134	RY*(12)C4 s(1.14%)p7.06(8.01%)d78.04(88.58%)	0.000028976	1.248460099 Hartree
135	RY*(13)C4 s(57.37%)p0.08(4.70%)d0.56(32.12%)	0.000009405	3.422178522 Hartree
136	RY*(14)C4 s(1.77%)p21.27(37.65%)d31.51(55.80%)	0.000012537	3.103070157 Hartree
137	RY*(15)C4 s(0.00%)p1.00(94.42%)d0.06(5.30%)	0.000000183	2.222251693 Hartree
138	RY*(16)C4 s(3.90%)p2.08(8.11%)d22.09(86.25%)	0.000006211	3.772798903 Hartree
139	RY*(17)C4 s(0.00%)p1.00(0.49%)d99.99(99.44%)	0.000000018	3.321328872 Hartree
140	RY*(18)C4 s(0.17%)p12.99(2.23%)d99.99(95.91%)	0.000009384	3.849197958 Hartree
141	RY*(19)C4 s(0.00%)p1.00(0.74%)d4.85(3.59%)	0.000000072	3.221650901 Hartree
142	RY*(20)C4 s(0.59%)p1.55(0.91%)d2.69(1.58%)	0.000002816	3.629413321 Hartree
143	RY*(21)C4 s(0.70%)p5.60(3.90%)d8.49(5.92%)	0.000000867	3.473136858 Hartree
144	RY*(22)C4 s(0.00%)p1.00(0.17%)d51.50(8.86%)	0.000000007	3.368666232 Hartree
145	RY*(23)C4 s(0.00%)p1.00(1.27%)d1.66(2.10%)	0.000000113	3.440759018 Hartree
146	RY*(24)C4 s(1.72%)p0.31(0.53%)d4.52(7.77%)	0.000005683	4.464896613 Hartree
147	RY*(25)C4 s(0.37%)p99.99(42.02%)d21.82(8.08%)	0.000005338	3.492641809 Hartree
148	RY*(1)C5 s(0.02%)p99.99(77.30%)d99.99(22.55%)	0.004861012	1.889472395 Hartree
149	RY*(2)C5 s(0.03%)p99.99(91.58%)d99.99(8.12%)	0.001844804	2.208518070 Hartree
150	RY*(3)C5 s(25.23%)p1.93(48.78%)d0.94(23.82%)	0.001138049	1.721389478 Hartree
151	RY*(4)C5 s(36.16%)p1.17(42.25%)d0.55(19.74%)	0.001095343	1.822238216 Hartree
152	RY*(5)C5 s(0.66%)p23.46(15.42%)d99.99(81.46%)	0.000603904	2.297043004 Hartree
153	RY*(6)C5 s(0.06%)p28.41(1.64%)d99.99(94.70%)	0.000349148	3.200200766 Hartree
154	RY*(7)C5 s(18.11%)p0.37(6.65%)d3.89(70.48%)	0.000272776	1.483629372 Hartree
155	RY*(8)C5 s(10.85%)p2.09(22.65%)d5.72(62.12%)	0.000159610	1.846772721 Hartree
156	RY*(9)C5 s(1.15%)p48.62(55.84%)d13.47(15.46%)	0.000112129	3.022156927 Hartree
157	RY*(10)C5 s(2.66%)p2.33(6.20%)d31.81(84.47%)	0.000110688	2.499042878 Hartree
158	RY*(11)C5 s(43.99%)p0.32(14.09%)d0.65(28.65%)	0.000067037	2.689032742 Hartree
159	RY*(12)C5 s(7.28%)p2.89(21.03%)d4.56(33.22%)	0.000039119	3.685178149 Hartree
160	RY*(13)C5 s(8.64%)p2.81(24.27%)d2.17(18.75%)	0.000024753	3.678835111 Hartree
161	RY*(14)C5 s(0.95%)p0.94(0.89%)d99.99(97.11%)	0.000004359	2.684639485 Hartree
162	RY*(15)C5 s(3.64%)p2.17(7.90%)d23.86(86.78%)	0.000005926	3.362335941 Hartree
163	RY*(16)C5 s(0.23%)p99.99(96.49%)d11.67(2.69%)	0.000000306	2.204133768 Hartree
164	RY*(17)C5 s(4.33%)p9.89(42.85%)d11.83(51.23%)	0.000008058	3.143283134 Hartree
165	RY*(18)C5 s(8.85%)p0.31(2.74%)d9.54(84.38%)	0.000002270	4.624533550 Hartree
166	RY*(19)C5 s(0.00%)p1.00(0.63%)d0.43(0.27%)	0.000000950	3.318936272 Hartree
167	RY*(20)C5 s(3.26%)p1.83(5.97%)d2.09(6.81%)	0.000001432	3.432917964 Hartree
168	RY*(21)C5 s(0.47%)p11.93(5.61%)d20.27(9.54%)	0.000002844	3.389279261 Hartree
169	RY*(22)C5 s(0.00%)p1.00(0.09%)d99.99(10.02%)	0.000000041	3.339030699 Hartree
170	RY*(23)C5 s(0.04%)p13.99(0.63%)d37.33(1.67%)	0.000001566	3.460216537 Hartree
171	RY*(24)C5 s(18.52%)p0.06(1.02%)d0.30(5.62%)	0.000001533	4.809471228 Hartree
172	RY*(25)C5 s(4.89%)p1.59(7.78%)d16.37(80.11%)	0.000005030	2.417546178 Hartree
173	RY*(1)C6 s(9.96%)p6.09(60.63%)d2.95(29.32%)	0.005179460	1.871501906 Hartree
174	RY*(2)C6 s(0.00%)p1.00(70.77%)d0.41(28.98%)	0.003220446	1.700493818 Hartree
175	RY*(3)C6 s(7.25%)p7.43(53.87%)d5.34(38.72%)	0.002163174	1.476784247 Hartree
176	RY*(4)C6 s(0.17%)p99.99(27.32%)d99.99(71.29%)	0.002009660	3.141862090 Hartree
177	RY*(5)C6 s(0.31%)p54.03(16.90%)d99.99(81.61%)	0.001163387	2.148585816 Hartree
178	RY*(6)C6 s(11.27%)p2.54(28.68%)d5.18(58.43%)	0.000964281	1.718116013 Hartree
179	RY*(7)C6 s(65.63%)p0.41(26.98%)d0.09(5.86%)	0.000538677	1.590992536 Hartree
180	RY*(8)C6 s(0.26%)p7.44(1.91%)d99.99(95.87%)	0.000378092	3.270454419 Hartree
181	RY*(9)C6 s(3.22%)p1.06(3.43%)d27.78(89.37%)	0.000157559	2.765227318 Hartree
182	RY*(10)C6 s(0.01%)p1.00(47.91%)d0.85(40.78%)	0.000126045	2.656633546 Hartree
183	RY*(11)C6 s(0.27%)p50.86(13.94%)d99.99(47.44%)	0.000082637	4.266333616 Hartree
184	RY*(12)C6 s(19.73%)p0.38(7.54%)d3.24(63.84%)	0.000048387	3.546360644 Hartree
185	RY*(13)C6 s(31.11%)p0.05(1.48%)d1.60(49.75%)	0.000020618	3.018557266 Hartree
186	RY*(14)C6 s(14.17%)p4.98(70.59%)d0.88(12.49%)	0.000017015	2.948209745 Hartree
187	RY*(15)C6 s(0.00%)p1.00(37.89%)d0.37(14.21%)	0.000025788	3.455841580 Hartree
188	RY*(16)C6 s(0.01%)p1.00(0.33%)d99.99(96.65%)	0.000003225	1.540806385 Hartree
189	RY*(17)C6 s(0.33%)p37.00(12.09%)d99.99(87.18%)	0.000000705	2.401469620 Hartree
190	RY*(18)C6 s(19.73%)p0.66(12.98%)d3.40(66.98%)	0.000000313	4.275440580 Hartree
191	RY*(19)C6 s(0.15%)p2.78(0.41%)d9.70(1.43%)	0.000000382	3.435538426 Hartree
192	RY*(20)C6 s(0.60%)p0.26(0.15%)d7.98(4.79%)	0.000001335	3.489402607 Hartree
193	RY*(21)C6 s(0.02%)p58.26(1.22%)d70.88(1.49%)	0.000005290	3.686645709 Hartree
194	RY*(22)C6 s(0.07%)p17.45(1.21%)d39.67(2.74%)	0.000000173	3.565677195 Hartree
195	RY*(23)C6 s(0.00%)p0.00(0.00%)d1.00(1.96%)	0.000000058	3.586952554 Hartree
196	RY*(24)C6 s(15.67%)p0.19(2.99%)d0.50(7.86%)	0.000001782	4.422557757 Hartree
197	RY*(25)C6 s(0.10%)p99.99(98.95%)d7.82(0.82%)	0.000003442	2.245800709 Hartree
198	RY*(1)N7 s(4.44%)p20.12(89.24%)d1.38(6.13%)	0.002666047	0.791913959 Hartree
199	RY*(2)N7 s(0.00%)p1.00(90.69%)d0.09(8.53%)	0.001472502	1.220861401 Hartree
200	RY*(3)N7 s(0.25%)p31.05(7.76%)d99.99(86.35%)	0.000294110	2.095497914 Hartree
201	RY*(4)N7 s(11.21%)p5.30(59.40%)d2.18(24.40%)	0.000259247	3.838411050 Hartree
202	RY*(5)N7 s(1.75%)p37.49(65.57%)d18.49(32.33%)	0.000121378	1.145329235 Hartree
203	RY*(6)N7 s(0.01%)p1.00(1.98%)d47.91(95.09%)	0.000084655	1.751726554 Hartree
204	RY*(7)N7 s(2.27%)p2.10(4.77%)d36.12(82.17%)	0.000076773	2.329905506 Hartree
205	RY*(8)N7 s(0.01%)p1.00(74.72%)d0.13(10.04%)	0.000018525	4.286637315 Hartree
206	RY*(9)N7 s(63.66%)p0.51(32.23%)d0.06(3.82%)	0.000002518	2.366812733 Hartree
207	RY*(10)N7 s(0.00%)p1.00(13.80%)d6.24(86.16%)	0.000000420	4.707192142 Hartree
208	RY*(11)N7 s(0.07%)p99.99(6.67%)d99.99(93.25%)	0.000009816	1.479462386 Hartree
209	RY*(12)N7 s(0.16%)p9.47(1.49%)d99.99(98.34%)	0.000000272	4.681904800 Hartree
210	RY*(13)N7 s(95.12%)p0.01(1.09%)d0.04(3.76%)	0.000003049	8.424520407 Hartree
211	RY*(14)N7 s(0.00%)p1.00(1.03%)d95.81(98.85%)	0.000000034	4.970653785 Hartree
212	RY*(15)N7 s(18.78%)p1.96(36.85%)d2.32(43.63%)	0.000009929	1.676804871 Hartree
213	RY*(16)N7 s(0.57%)p1.12(0.64%)d99.99(98.58%)	0.000001743	5.063600325 Hartree
214	RY*(17)N7 s(0.04%)p99.99(99.87%)d2.39(0.09%)	0.000003485	3.457136311 Hartree
215	RY*(18)N7 s(0.03%)p5.92(0.20%)d99.99(99.76%)	0.000002889	4.698034280 Hartree
216	RY*(19)N7 s(0.02%)p4.19(0.10%)d85.89(2.11%)	0.000000111	4.499001280 Hartree
217	RY*(20)N7 s(1.57%)p0.93(1.46%)d4.51(7.07%)	0.000004072	4.406815505 Hartree
218	RY*(21)N7 s(0.00%)p1.00(0.05%)d20.01(0.95%)	0.000000055	4.617722187 Hartree
219	RY*(22)N7 s(0.07%)p3.38(0.24%)d2.52(0.18%)	0.000000258	4.864920849 Hartree
220	RY*(23)N7 s(0.00%)p1.00(1.37%)d1.84(2.52%)	0.000000137	4.928019334 Hartree
221	RY*(24)N7 s(0.11%)p0.31(0.04%)d41.12(4.63%)	0.000008674	5.074823654 Hartree
222	RY*(25)N7 s(0.00%)p1.00(9.51%)d1.09(10.36%)	0.000002938	4.635893989 Hartree
223	RY*(1)H8 s(79.46%)p0.24(19.35%)d0.01(1.19%)	0.000814914	1.199946210 Hartree
224	RY*(2)H8 s(32.20%)p1.77(57.16%)d0.33(10.64%)	0.000743098	1.686717904 Hartree
225	RY*(3)H8 s(58.89%)p0.54(32.02%)d0.15(9.09%)	0.000261571	2.029014826 Hartree
226	RY*(4)H8 s(16.98%)p3.61(61.35%)d1.28(21.67%)	0.000127377	1.873993062 Hartree
227	RY*(5)H8 s(4.27%)p18.18(77.58%)d4.25(18.15%)	0.000062532	3.603316733 Hartree
228	RY*(6)H8 s(1.00%)p99.00(98.79%)d0.22(0.22%)	0.000003445	3.937514385 Hartree
229	RY*(7)H8 s(0.97%)p99.03(96.01%)d3.11(3.02%)	0.000007301	4.360653059 Hartree
230	RY*(8)H8 s(0.89%)p99.99(98.91%)d0.22(0.19%)	0.000003756	3.474019655 Hartree
231	RY*(9)H8 s(0.76%)p20.33(15.49%)d99.99(83.75%)	0.000007343	4.388215969 Hartree
232	RY*(10)H8 s(0.68%)p9.96(6.74%)d99.99(92.58%)	0.000005311	3.869614910 Hartree
233	RY*(11)H8 s(1.80%)p2.12(3.81%)d52.50(94.39%)	0.000002415	4.236139770 Hartree
234	RY*(12)H8 s(1.07%)p27.42(29.40%)d64.86(69.53%)	0.000006118	4.153210370 Hartree
235	RY*(13)H8 s(1.09%)p3.05(3.33%)d87.48(95.58%)	0.000006025	3.827591612 Hartree
236	RY*(1)H9 s(81.84%)p0.21(17.17%)d0.01(0.99%)	0.000817797	1.160603261 Hartree
237	RY*(2)H9 s(30.10%)p1.96(59.00%)d0.36(10.90%)	0.000742998	1.728227827 Hartree
238	RY*(3)H9 s(59.14%)p0.54(31.80%)d0.15(9.06%)	0.000261388	2.025751884 Hartree
239	RY*(4)H9 s(16.48%)p3.73(61.47%)d1.34(22.05%)	0.000127529	1.880249886 Hartree
240	RY*(5)H9 s(4.20%)p18.45(77.55%)d4.34(18.25%)	0.000062675	3.606687200 Hartree
241	RY*(6)H9 s(1.01%)p97.35(98.72%)d0.26(0.26%)	0.000003509	3.931562387 Hartree
242	RY*(7)H9 s(1.00%)p96.13(95.91%)d3.10(3.09%)	0.000007362	4.351227472 Hartree
243	RY*(8)H9 s(0.86%)p99.99(98.94%)d0.24(0.20%)	0.000004066	3.474195800 Hartree
244	RY*(9)H9 s(0.73%)p21.77(15.82%)d99.99(83.45%)	0.000007077	4.393308623 Hartree
245	RY*(10)H9 s(0.70%)p9.77(6.80%)d99.99(92.50%)	0.000005247	3.877646595 Hartree
246	RY*(11)H9 s(1.77%)p2.16(3.81%)d53.47(94.43%)	0.000002438	4.228880820 Hartree
247	RY*(12)H9 s(1.10%)p26.86(29.66%)d62.69(69.23%)	0.000006335	4.162059255 Hartree
248	RY*(13)H9 s(1.13%)p2.91(3.29%)d84.58(95.58%)	0.000006080	3.826413292 Hartree
249	RY*(1)H10 s(92.83%)p0.02(1.94%)d0.06(5.23%)	0.000863126	1.234901456 Hartree
250	RY*(2)H10 s(68.17%)p0.33(22.68%)d0.13(9.14%)	0.000237734	2.750682470 Hartree
251	RY*(3)H10 s(1.83%)p37.84(69.41%)d15.67(28.75%)	0.000201556	1.841553996 Hartree
252	RY*(4)H10 s(1.50%)p47.35(70.85%)d18.48(27.65%)	0.000094686	2.218729665 Hartree
253	RY*(5)H10 s(0.79%)p31.38(24.88%)d93.74(74.33%)	0.000052175	4.508246675 Hartree
254	RY*(6)H10 s(22.75%)p2.06(46.83%)d1.34(30.42%)	0.000032977	3.177908620 Hartree
255	RY*(7)H10 s(4.03%)p9.53(38.45%)d14.26(57.52%)	0.000011189	4.227623300 Hartree
256	RY*(8)H10 s(2.83%)p33.09(93.61%)d1.26(3.56%)	0.000007697	4.016837816 Hartree
257	RY*(9)H10 s(2.49%)p4.43(11.00%)d34.81(86.51%)	0.000007296	4.523150149 Hartree
258	RY*(10)H10 s(0.03%)p99.99(8.62%)d99.99(91.35%)	0.000008391	3.687085031 Hartree
259	RY*(11)H10 s(0.09%)p99.99(21.21%)d99.99(78.69%)	0.000005798	3.863155057 Hartree
260	RY*(12)H10 s(2.72%)p33.27(90.48%)d2.50(6.80%)	0.000003215	4.241283508 Hartree
261	RY*(13)H10 s(0.01%)p1.00(99.97%)d0.00(0.02%)	0.000000481	3.563330155 Hartree
262	RY*(1)H11 s(95.42%)p0.02(1.67%)d0.03(2.91%)	0.000899181	0.896235889 Hartree
263	RY*(2)H11 s(70.28%)p0.31(22.04%)d0.11(7.69%)	0.000226924	2.672223608 Hartree
264	RY*(3)H11 s(0.04%)p99.99(72.76%)d99.99(27.20%)	0.000204618	1.782212895 Hartree
265	RY*(4)H11 s(5.86%)p11.69(68.46%)d4.39(25.68%)	0.000122097	2.086713104 Hartree
266	RY*(5)H11 s(7.88%)p2.42(19.10%)d9.27(73.02%)	0.000048154	4.321215344 Hartree
267	RY*(6)H11 s(9.25%)p9.76(90.24%)d0.05(0.51%)	0.000024577	4.380938873 Hartree
268	RY*(7)H11 s(0.00%)p1.00(6.98%)d13.33(93.02%)	0.000012212	3.666667939 Hartree
269	RY*(8)H11 s(3.08%)p30.08(92.75%)d1.35(4.17%)	0.000005995	3.797686734 Hartree
270	RY*(9)H11 s(2.37%)p4.43(10.49%)d36.85(87.15%)	0.000015784	3.927190565 Hartree
271	RY*(10)H11 s(2.14%)p44.37(94.98%)d1.34(2.88%)	0.000001879	4.148924678 Hartree
272	RY*(11)H11 s(0.00%)p1.00(21.73%)d3.60(78.27%)	0.000007319	3.872855292 Hartree
273	RY*(12)H11 s(0.00%)p1.00(98.56%)d0.01(1.44%)	0.000000245	3.571081898 Hartree
274	RY*(13)H11 s(3.76%)p0.05(0.19%)d25.54(96.05%)	0.000003637	4.210537543 Hartree
275	RY*(1)O12 s(0.00%)p1.00(94.37%)d0.06(5.52%)	0.001780244	0.955187794 Hartree
276	RY*(2)O12 s(14.05%)p5.34(75.03%)d0.76(10.74%)	0.001160279	1.342114254 Hartree
277	RY*(3)O12 s(35.06%)p1.46(51.14%)d0.31(10.90%)	0.000158198	2.817116909 Hartree
278	RY*(4)O12 s(0.37%)p59.32(21.89%)d99.99(75.62%)	0.000067705	3.175114770 Hartree
279	RY*(5)O12 s(4.58%)p8.79(40.29%)d9.96(45.67%)	0.000037906	3.050382626 Hartree
280	RY*(6)O12 s(0.02%)p39.28(0.59%)d99.99(92.34%)	0.000038196	2.559280818 Hartree
281	RY*(7)O12 s(0.31%)p49.50(15.42%)d99.99(79.69%)	0.000025885	3.494325107 Hartree
282	RY*(8)O12 s(0.00%)p1.00(99.73%)d0.00(0.25%)	0.000000063	3.903218351 Hartree
283	RY*(9)O12 s(95.08%)p0.01(1.01%)d0.03(3.11%)	0.000000585	9.446860518 Hartree
284	RY*(10)O12 s(2.78%)p1.31(3.64%)d33.57(93.23%)	0.000000672	5.928663776 Hartree
285	RY*(11)O12 s(0.00%)p1.00(4.02%)d23.84(95.94%)	0.000004267	2.273866367 Hartree
286	RY*(12)O12 s(0.00%)p1.00(1.24%)d79.92(98.72%)	0.000000250	6.319471515 Hartree
287	RY*(13)O12 s(1.18%)p82.31(97.19%)d1.26(1.49%)	0.000004244	4.495627409 Hartree
288	RY*(14)O12 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000003	6.104957119 Hartree
289	RY*(15)O12 s(33.41%)p0.48(15.92%)d1.50(50.03%)	0.000002586	2.358365668 Hartree
290	RY*(16)O12 s(1.01%)p0.21(0.21%)d97.33(98.76%)	0.000000336	6.679800037 Hartree
291	RY*(17)O12 s(5.70%)p12.71(72.52%)d3.73(21.26%)	0.000002211	3.825199896 Hartree
292	RY*(18)O12 s(0.12%)p15.43(1.78%)d99.99(97.99%)	0.000001898	6.511355648 Hartree
293	RY*(19)O12 s(0.00%)p1.00(0.04%)d0.37(0.02%)	0.000000003	5.506287701 Hartree
294	RY*(20)O12 s(0.02%)p43.90(1.04%)d58.21(1.38%)	0.000001461	5.326750880 Hartree
295	RY*(21)O12 s(0.02%)p0.51(0.01%)d12.12(0.27%)	0.000000219	5.542463731 Hartree
296	RY*(22)O12 s(0.00%)p1.00(0.08%)d4.73(0.37%)	0.000000012	5.565150188 Hartree
297	RY*(23)O12 s(0.00%)p1.00(0.07%)d95.56(6.70%)	0.000000017	5.354637250 Hartree
298	RY*(24)O12 s(6.09%)p0.35(2.13%)d1.01(6.17%)	0.000000952	5.576242044 Hartree
299	RY*(25)O12 s(0.21%)p4.78(1.02%)d16.18(3.46%)	0.000001679	5.879765082 Hartree
300	RY*(1)H13 s(0.00%)p1.00(99.36%)d0.01(0.64%)	0.002273760	1.535807645 Hartree
301	RY*(2)H13 s(20.04%)p3.95(79.07%)d0.04(0.89%)	0.001329290	1.934174784 Hartree
302	RY*(3)H13 s(91.04%)p0.08(7.64%)d0.01(1.31%)	0.000797325	0.696882800 Hartree
303	RY*(4)H13 s(74.58%)p0.24(17.80%)d0.10(7.62%)	0.000323358	2.207520320 Hartree
304	RY*(5)H13 s(1.86%)p45.42(84.44%)d7.37(13.70%)	0.000048006	3.642809886 Hartree
305	RY*(6)H13 s(2.94%)p32.96(97.05%)d0.00(0.00%)	0.000001719	4.059475517 Hartree
306	RY*(7)H13 s(2.53%)p37.61(95.28%)d0.86(2.19%)	0.000004204	3.635717657 Hartree
307	RY*(8)H13 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000006829	3.518763081 Hartree
308	RY*(9)H13 s(5.18%)p3.39(17.57%)d14.91(77.25%)	0.000005161	3.968837001 Hartree
309	RY*(10)H13 s(0.00%)p1.00(0.63%)d99.99(99.37%)	0.000010662	3.362173709 Hartree
310	RY*(11)H13 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000006103	3.887897092 Hartree
311	RY*(12)H13 s(1.72%)p0.25(0.43%)d56.79(97.85%)	0.000005706	4.141435639 Hartree
312	RY*(13)H13 s(0.21%)p2.85(0.61%)d99.99(99.18%)	0.000005544	3.750239993 Hartree
313	RY*(1)H14 s(94.99%)p0.03(2.45%)d0.03(2.56%)	0.001073725	0.929877422 Hartree
314	RY*(2)H14 s(0.03%)p99.99(77.58%)d99.99(22.39%)	0.000249086	1.634075960 Hartree
315	RY*(3)H14 s(67.30%)p0.38(25.63%)d0.10(7.07%)	0.000222937	2.652799866 Hartree
316	RY*(4)H14 s(9.46%)p7.41(70.07%)d2.16(20.47%)	0.000120507	2.048878477 Hartree
317	RY*(5)H14 s(5.24%)p2.66(13.93%)d15.42(80.83%)	0.000048611	4.363836583 Hartree
318	RY*(6)H14 s(9.14%)p7.96(72.71%)d1.99(18.15%)	0.000033371	3.931113049 Hartree
319	RY*(7)H14 s(0.00%)p1.00(8.23%)d11.16(91.77%)	0.000013193	3.634984269 Hartree
320	RY*(8)H14 s(6.74%)p13.64(91.98%)d0.19(1.28%)	0.000004755	3.494056614 Hartree
321	RY*(9)H14 s(5.10%)p0.11(0.55%)d18.49(94.35%)	0.000003018	4.078521218 Hartree
322	RY*(10)H14 s(1.89%)p48.54(91.79%)d3.34(6.32%)	0.000001930	4.167482016 Hartree
323	RY*(11)H14 s(0.00%)p1.00(18.07%)d4.53(81.93%)	0.000007981	3.906546672 Hartree
324	RY*(12)H14 s(0.00%)p1.00(96.11%)d0.04(3.89%)	0.000000427	3.634527049 Hartree
325	RY*(13)H14 s(0.17%)p99.99(30.86%)d99.99(68.97%)	0.000008242	4.712749619 Hartree
326	RY*(1)H15 s(93.51%)p0.02(1.64%)d0.05(4.85%)	0.000894222	1.211815903 Hartree
327	RY*(2)H15 s(67.17%)p0.34(23.05%)d0.15(9.78%)	0.000236120	2.748377655 Hartree
328	RY*(3)H15 s(3.07%)p22.53(69.09%)d9.08(27.84%)	0.000211593	1.833773192 Hartree
329	RY*(4)H15 s(0.56%)p99.99(70.28%)d51.83(29.16%)	0.000089277	2.218455102 Hartree
330	RY*(5)H15 s(2.11%)p13.14(27.78%)d33.16(70.11%)	0.000050641	4.425652179 Hartree
331	RY*(6)H15 s(23.58%)p2.27(53.50%)d0.97(22.92%)	0.000025759	2.682099998 Hartree
332	RY*(7)H15 s(3.18%)p19.90(63.22%)d10.58(33.60%)	0.000019209	4.146013807 Hartree
333	RY*(8)H15 s(0.49%)p99.99(58.00%)d84.26(41.51%)	0.000006658	4.425589446 Hartree
334	RY*(9)H15 s(0.02%)p99.99(29.89%)d99.99(70.10%)	0.000007335	5.249260855 Hartree
335	RY*(10)H15 s(0.03%)p99.99(9.19%)d99.99(90.78%)	0.000008211	3.670285828 Hartree
336	RY*(11)H15 s(0.13%)p99.99(21.38%)d99.99(78.49%)	0.000005178	3.875793929 Hartree
337	RY*(12)H15 s(6.14%)p11.92(73.16%)d3.37(20.70%)	0.000001885	3.739836783 Hartree
338	RY*(13)H15 s(0.07%)p99.99(99.77%)d2.12(0.16%)	0.000000727	3.583923987 Hartree

Natural Bond Orbitals

Display Range		- / 338
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	457, 458	1.976891972	-0.775823365 Hartree
2	BD(1)C1-C6	459, 460	1.976084433	-0.770635411 Hartree
3	BD(2)C1-C6	461, 462	1.656370278	-0.289260458 Hartree
4	BD(1)C1-H15	463, 464	1.975545201	-0.580288815 Hartree
5	BD(1)C2-C3	465, 466	1.981566463	-0.781515408 Hartree
6	BD(2)C2-C3	467, 468	1.671387573	-0.296376914 Hartree
7	BD(1)C2-H14	469, 470	1.976099804	-0.589267226 Hartree
8	BD(1)C3-C4	471, 472	1.977071411	-0.771236076 Hartree
9	BD(1)C3-O12	473, 474	1.993561361	-0.986263162 Hartree
10	BD(1)C4-C5	475, 476	1.977856912	-0.775736731 Hartree
11	BD(2)C4-C5	477, 478	1.722658774	-0.292186218 Hartree
12	BD(1)C4-H11	479, 480	1.975505087	-0.577851023 Hartree
13	BD(1)C5-C6	481, 482	1.976148277	-0.767643860 Hartree
14	BD(1)C5-H10	483, 484	1.975635699	-0.578710219 Hartree
15	BD(1)C6-N7	485, 486	1.990678528	-0.866214591 Hartree
16	BD(1)N7-H8	487, 488	1.986653525	-0.711059462 Hartree
17	BD(1)N7-H9	489, 490	1.986627584	-0.710873716 Hartree
18	BD(1)O12-H13	491, 492	1.987703078	-0.821837531 Hartree
19	CR(1)C1	493	1.999177213	-10.386464379 Hartree
20	CR(1)C2	494	1.999160327	-10.389296350 Hartree
21	CR(1)C3	495	1.998859925	-10.454506242 Hartree
22	CR(1)C4	496	1.999169521	-10.383077250 Hartree
23	CR(1)C5	497	1.999176305	-10.385469352 Hartree
24	CR(1)C6	498	1.999088655	-10.429464595 Hartree
25	CR(1)N7	499	1.999550667	-14.569373083 Hartree
26	CR(1)O12	500	1.999800270	-19.430146606 Hartree
27	LP(1)N7	501	1.884021120	-0.367415073 Hartree
28	LP(1)O12	502	1.979331388	-0.699308587 Hartree
29	LP(2)O12	503	1.900067857	-0.391895087 Hartree
30	RY*(1)C1	504	0.004846248	1.827154976 Hartree
31	RY*(2)C1	505	0.001959001	2.139857641 Hartree
32	RY*(3)C1	506	0.001275171	1.247022118 Hartree
33	RY*(4)C1	507	0.001213372	2.210958391 Hartree
34	RY*(5)C1	508	0.000573160	2.334922394 Hartree
35	RY*(6)C1	509	0.000367238	3.055929990 Hartree
36	RY*(7)C1	510	0.000278281	1.493835378 Hartree
37	RY*(8)C1	511	0.000165308	1.801446458 Hartree
38	RY*(9)C1	512	0.000126269	3.125942360 Hartree
39	RY*(10)C1	513	0.000106138	2.439093138 Hartree
40	RY*(11)C1	514	0.000069164	2.663066821 Hartree
41	RY*(12)C1	515	0.000036324	3.639648913 Hartree
42	RY*(13)C1	516	0.000015973	1.883024011 Hartree
43	RY*(14)C1	517	0.000024921	3.997162288 Hartree
44	RY*(15)C1	518	0.000005303	3.306045732 Hartree
45	RY*(16)C1	519	0.000008009	3.479037582 Hartree
46	RY*(17)C1	520	0.000001822	2.227955254 Hartree
47	RY*(18)C1	521	0.000002830	4.236971978 Hartree
48	RY*(19)C1	522	0.000000602	3.175976222 Hartree
49	RY*(20)C1	523	0.000001518	3.359380818 Hartree
50	RY*(21)C1	524	0.000002948	3.405347664 Hartree
51	RY*(22)C1	525	0.000000164	3.382178723 Hartree
52	RY*(23)C1	526	0.000000417	3.198716411 Hartree
53	RY*(24)C1	527	0.000003115	5.226848788 Hartree
54	RY*(25)C1	528	0.000000239	3.309290563 Hartree
55	RY*(1)C2	529	0.004567698	1.836849459 Hartree
56	RY*(2)C2	530	0.001842861	1.850937298 Hartree
57	RY*(3)C2	531	0.001189852	1.655236757 Hartree
58	RY*(4)C2	532	0.001151129	1.270149872 Hartree
59	RY*(5)C2	533	0.000580408	2.903677892 Hartree
60	RY*(6)C2	534	0.000486327	1.894443941 Hartree
61	RY*(7)C2	535	0.000320033	2.404608497 Hartree
62	RY*(8)C2	536	0.000300776	2.317809187 Hartree
63	RY*(9)C2	537	0.000097805	2.770581601 Hartree
64	RY*(10)C2	538	0.000083332	2.258504925 Hartree
65	RY*(11)C2	539	0.000046177	2.277774361 Hartree
66	RY*(12)C2	540	0.000017424	3.616916188 Hartree
67	RY*(13)C2	541	0.000004344	2.252858549 Hartree
68	RY*(14)C2	542	0.000008239	2.540343171 Hartree
69	RY*(15)C2	543	0.000012890	3.717471857 Hartree
70	RY*(16)C2	544	0.000005350	3.663022017 Hartree
71	RY*(17)C2	545	0.000008205	3.587525690 Hartree
72	RY*(18)C2	546	0.000003708	3.723038877 Hartree
73	RY*(19)C2	547	0.000001013	3.214847683 Hartree
74	RY*(20)C2	548	0.000001945	3.564329208 Hartree
75	RY*(21)C2	549	0.000001357	3.431730071 Hartree
76	RY*(22)C2	550	0.000001683	3.297660304 Hartree
77	RY*(23)C2	551	0.000000254	3.391058893 Hartree
78	RY*(24)C2	552	0.000001809	4.459609837 Hartree
79	RY*(25)C2	553	0.000006297	2.266868879 Hartree
80	RY*(1)C3	554	0.005358310	1.438497243 Hartree
81	RY*(2)C3	555	0.002653900	2.217134075 Hartree
82	RY*(3)C3	556	0.002128123	2.192349401 Hartree
83	RY*(4)C3	557	0.001020624	2.643552309 Hartree
84	RY*(5)C3	558	0.000945277	0.834945024 Hartree
85	RY*(6)C3	559	0.000557210	3.657638472 Hartree
86	RY*(7)C3	560	0.000475037	2.711539784 Hartree
87	RY*(8)C3	561	0.000187395	2.865907942 Hartree
88	RY*(9)C3	562	0.000117460	4.119050066 Hartree
89	RY*(10)C3	563	0.000119670	3.686597415 Hartree
90	RY*(11)C3	564	0.000063432	3.496846054 Hartree
91	RY*(12)C3	565	0.000033021	4.036030081 Hartree
92	RY*(13)C3	566	0.000020545	3.096287141 Hartree
93	RY*(14)C3	567	0.000014627	3.611833661 Hartree
94	RY*(15)C3	568	0.000021649	3.371205312 Hartree
95	RY*(16)C3	569	0.000000013	2.831476878 Hartree
96	RY*(17)C3	570	0.000005466	2.161554828 Hartree
97	RY*(18)C3	571	0.000000230	2.494711516 Hartree
98	RY*(19)C3	572	0.000000037	3.347867099 Hartree
99	RY*(20)C3	573	0.000000588	3.718016089 Hartree
100	RY*(21)C3	574	0.000005498	3.959064084 Hartree
101	RY*(22)C3	575	0.000000202	3.403599659 Hartree
102	RY*(23)C3	576	0.000000003	3.529389907 Hartree
103	RY*(24)C3	577	0.000000421	4.531150803 Hartree
104	RY*(25)C3	578	0.000000530	4.615666808 Hartree
105	RY*(1)C4	579	0.004884146	1.792072167 Hartree
106	RY*(2)C4	580	0.002177025	1.680229738 Hartree
107	RY*(3)C4	581	0.001298115	1.574478383 Hartree
108	RY*(4)C4	582	0.001248008	1.603462770 Hartree
109	RY*(5)C4	583	0.000760694	2.831958934 Hartree
110	RY*(6)C4	584	0.000588669	1.111873412 Hartree
111	RY*(7)C4	585	0.000351810	3.237326565 Hartree
112	RY*(8)C4	586	0.000283685	2.047085371 Hartree
113	RY*(9)C4	587	0.000078971	2.746224350 Hartree
114	RY*(10)C4	588	0.000084531	2.276200761 Hartree
115	RY*(11)C4	589	0.000048364	3.391422540 Hartree
116	RY*(12)C4	590	0.000028976	1.248460099 Hartree
117	RY*(13)C4	591	0.000009405	3.422178522 Hartree
118	RY*(14)C4	592	0.000012537	3.103070157 Hartree
119	RY*(15)C4	593	0.000000183	2.222251693 Hartree
120	RY*(16)C4	594	0.000006211	3.772798903 Hartree
121	RY*(17)C4	595	0.000000018	3.321328872 Hartree
122	RY*(18)C4	596	0.000009384	3.849197958 Hartree
123	RY*(19)C4	597	0.000000072	3.221650901 Hartree
124	RY*(20)C4	598	0.000002816	3.629413321 Hartree
125	RY*(21)C4	599	0.000000867	3.473136858 Hartree
126	RY*(22)C4	600	0.000000007	3.368666232 Hartree
127	RY*(23)C4	601	0.000000113	3.440759018 Hartree
128	RY*(24)C4	602	0.000005683	4.464896613 Hartree
129	RY*(25)C4	603	0.000005338	3.492641809 Hartree
130	RY*(1)C5	604	0.004861012	1.889472395 Hartree
131	RY*(2)C5	605	0.001844804	2.208518070 Hartree
132	RY*(3)C5	606	0.001138049	1.721389478 Hartree
133	RY*(4)C5	607	0.001095343	1.822238216 Hartree
134	RY*(5)C5	608	0.000603904	2.297043004 Hartree
135	RY*(6)C5	609	0.000349148	3.200200766 Hartree
136	RY*(7)C5	610	0.000272776	1.483629372 Hartree
137	RY*(8)C5	611	0.000159610	1.846772721 Hartree
138	RY*(9)C5	612	0.000112129	3.022156927 Hartree
139	RY*(10)C5	613	0.000110688	2.499042878 Hartree
140	RY*(11)C5	614	0.000067037	2.689032742 Hartree
141	RY*(12)C5	615	0.000039119	3.685178149 Hartree
142	RY*(13)C5	616	0.000024753	3.678835111 Hartree
143	RY*(14)C5	617	0.000004359	2.684639485 Hartree
144	RY*(15)C5	618	0.000005926	3.362335941 Hartree
145	RY*(16)C5	619	0.000000306	2.204133768 Hartree
146	RY*(17)C5	620	0.000008058	3.143283134 Hartree
147	RY*(18)C5	621	0.000002270	4.624533550 Hartree
148	RY*(19)C5	622	0.000000950	3.318936272 Hartree
149	RY*(20)C5	623	0.000001432	3.432917964 Hartree
150	RY*(21)C5	624	0.000002844	3.389279261 Hartree
151	RY*(22)C5	625	0.000000041	3.339030699 Hartree
152	RY*(23)C5	626	0.000001566	3.460216537 Hartree
153	RY*(24)C5	627	0.000001533	4.809471228 Hartree
154	RY*(25)C5	628	0.000005030	2.417546178 Hartree
155	RY*(1)C6	629	0.005179460	1.871501906 Hartree
156	RY*(2)C6	630	0.003220446	1.700493818 Hartree
157	RY*(3)C6	631	0.002163174	1.476784247 Hartree
158	RY*(4)C6	632	0.002009660	3.141862090 Hartree
159	RY*(5)C6	633	0.001163387	2.148585816 Hartree
160	RY*(6)C6	634	0.000964281	1.718116013 Hartree
161	RY*(7)C6	635	0.000538677	1.590992536 Hartree
162	RY*(8)C6	636	0.000378092	3.270454419 Hartree
163	RY*(9)C6	637	0.000157559	2.765227318 Hartree
164	RY*(10)C6	638	0.000126045	2.656633546 Hartree
165	RY*(11)C6	639	0.000082637	4.266333616 Hartree
166	RY*(12)C6	640	0.000048387	3.546360644 Hartree
167	RY*(13)C6	641	0.000020618	3.018557266 Hartree
168	RY*(14)C6	642	0.000017015	2.948209745 Hartree
169	RY*(15)C6	643	0.000025788	3.455841580 Hartree
170	RY*(16)C6	644	0.000003225	1.540806385 Hartree
171	RY*(17)C6	645	0.000000705	2.401469620 Hartree
172	RY*(18)C6	646	0.000000313	4.275440580 Hartree
173	RY*(19)C6	647	0.000000382	3.435538426 Hartree
174	RY*(20)C6	648	0.000001335	3.489402607 Hartree
175	RY*(21)C6	649	0.000005290	3.686645709 Hartree
176	RY*(22)C6	650	0.000000173	3.565677195 Hartree
177	RY*(23)C6	651	0.000000058	3.586952554 Hartree
178	RY*(24)C6	652	0.000001782	4.422557757 Hartree
179	RY*(25)C6	653	0.000003442	2.245800709 Hartree
180	RY*(1)N7	654	0.002666047	0.791913959 Hartree
181	RY*(2)N7	655	0.001472502	1.220861401 Hartree
182	RY*(3)N7	656	0.000294110	2.095497914 Hartree
183	RY*(4)N7	657	0.000259247	3.838411050 Hartree
184	RY*(5)N7	658	0.000121378	1.145329235 Hartree
185	RY*(6)N7	659	0.000084655	1.751726554 Hartree
186	RY*(7)N7	660	0.000076773	2.329905506 Hartree
187	RY*(8)N7	661	0.000018525	4.286637315 Hartree
188	RY*(9)N7	662	0.000002518	2.366812733 Hartree
189	RY*(10)N7	663	0.000000420	4.707192142 Hartree
190	RY*(11)N7	664	0.000009816	1.479462386 Hartree
191	RY*(12)N7	665	0.000000272	4.681904800 Hartree
192	RY*(13)N7	666	0.000003049	8.424520407 Hartree
193	RY*(14)N7	667	0.000000034	4.970653785 Hartree
194	RY*(15)N7	668	0.000009929	1.676804871 Hartree
195	RY*(16)N7	669	0.000001743	5.063600325 Hartree
196	RY*(17)N7	670	0.000003485	3.457136311 Hartree
197	RY*(18)N7	671	0.000002889	4.698034280 Hartree
198	RY*(19)N7	672	0.000000111	4.499001280 Hartree
199	RY*(20)N7	673	0.000004072	4.406815505 Hartree
200	RY*(21)N7	674	0.000000055	4.617722187 Hartree
201	RY*(22)N7	675	0.000000258	4.864920849 Hartree
202	RY*(23)N7	676	0.000000137	4.928019334 Hartree
203	RY*(24)N7	677	0.000008674	5.074823654 Hartree
204	RY*(25)N7	678	0.000002938	4.635893989 Hartree
205	RY*(1)H8	679	0.000814914	1.199946210 Hartree
206	RY*(2)H8	680	0.000743098	1.686717904 Hartree
207	RY*(3)H8	681	0.000261571	2.029014826 Hartree
208	RY*(4)H8	682	0.000127377	1.873993062 Hartree
209	RY*(5)H8	683	0.000062532	3.603316733 Hartree
210	RY*(6)H8	684	0.000003445	3.937514385 Hartree
211	RY*(7)H8	685	0.000007301	4.360653059 Hartree
212	RY*(8)H8	686	0.000003756	3.474019655 Hartree
213	RY*(9)H8	687	0.000007343	4.388215969 Hartree
214	RY*(10)H8	688	0.000005311	3.869614910 Hartree
215	RY*(11)H8	689	0.000002415	4.236139770 Hartree
216	RY*(12)H8	690	0.000006118	4.153210370 Hartree
217	RY*(13)H8	691	0.000006025	3.827591612 Hartree
218	RY*(1)H9	692	0.000817797	1.160603261 Hartree
219	RY*(2)H9	693	0.000742998	1.728227827 Hartree
220	RY*(3)H9	694	0.000261388	2.025751884 Hartree
221	RY*(4)H9	695	0.000127529	1.880249886 Hartree
222	RY*(5)H9	696	0.000062675	3.606687200 Hartree
223	RY*(6)H9	697	0.000003509	3.931562387 Hartree
224	RY*(7)H9	698	0.000007362	4.351227472 Hartree
225	RY*(8)H9	699	0.000004066	3.474195800 Hartree
226	RY*(9)H9	700	0.000007077	4.393308623 Hartree
227	RY*(10)H9	701	0.000005247	3.877646595 Hartree
228	RY*(11)H9	702	0.000002438	4.228880820 Hartree
229	RY*(12)H9	703	0.000006335	4.162059255 Hartree
230	RY*(13)H9	704	0.000006080	3.826413292 Hartree
231	RY*(1)H10	705	0.000863126	1.234901456 Hartree
232	RY*(2)H10	706	0.000237734	2.750682470 Hartree
233	RY*(3)H10	707	0.000201556	1.841553996 Hartree
234	RY*(4)H10	708	0.000094686	2.218729665 Hartree
235	RY*(5)H10	709	0.000052175	4.508246675 Hartree
236	RY*(6)H10	710	0.000032977	3.177908620 Hartree
237	RY*(7)H10	711	0.000011189	4.227623300 Hartree
238	RY*(8)H10	712	0.000007697	4.016837816 Hartree
239	RY*(9)H10	713	0.000007296	4.523150149 Hartree
240	RY*(10)H10	714	0.000008391	3.687085031 Hartree
241	RY*(11)H10	715	0.000005798	3.863155057 Hartree
242	RY*(12)H10	716	0.000003215	4.241283508 Hartree
243	RY*(13)H10	717	0.000000481	3.563330155 Hartree
244	RY*(1)H11	718	0.000899181	0.896235889 Hartree
245	RY*(2)H11	719	0.000226924	2.672223608 Hartree
246	RY*(3)H11	720	0.000204618	1.782212895 Hartree
247	RY*(4)H11	721	0.000122097	2.086713104 Hartree
248	RY*(5)H11	722	0.000048154	4.321215344 Hartree
249	RY*(6)H11	723	0.000024577	4.380938873 Hartree
250	RY*(7)H11	724	0.000012212	3.666667939 Hartree
251	RY*(8)H11	725	0.000005995	3.797686734 Hartree
252	RY*(9)H11	726	0.000015784	3.927190565 Hartree
253	RY*(10)H11	727	0.000001879	4.148924678 Hartree
254	RY*(11)H11	728	0.000007319	3.872855292 Hartree
255	RY*(12)H11	729	0.000000245	3.571081898 Hartree
256	RY*(13)H11	730	0.000003637	4.210537543 Hartree
257	RY*(1)O12	731	0.001780244	0.955187794 Hartree
258	RY*(2)O12	732	0.001160279	1.342114254 Hartree
259	RY*(3)O12	733	0.000158198	2.817116909 Hartree
260	RY*(4)O12	734	0.000067705	3.175114770 Hartree
261	RY*(5)O12	735	0.000037906	3.050382626 Hartree
262	RY*(6)O12	736	0.000038196	2.559280818 Hartree
263	RY*(7)O12	737	0.000025885	3.494325107 Hartree
264	RY*(8)O12	738	0.000000063	3.903218351 Hartree
265	RY*(9)O12	739	0.000000585	9.446860518 Hartree
266	RY*(10)O12	740	0.000000672	5.928663776 Hartree
267	RY*(11)O12	741	0.000004267	2.273866367 Hartree
268	RY*(12)O12	742	0.000000250	6.319471515 Hartree
269	RY*(13)O12	743	0.000004244	4.495627409 Hartree
270	RY*(14)O12	744	0.000000003	6.104957119 Hartree
271	RY*(15)O12	745	0.000002586	2.358365668 Hartree
272	RY*(16)O12	746	0.000000336	6.679800037 Hartree
273	RY*(17)O12	747	0.000002211	3.825199896 Hartree
274	RY*(18)O12	748	0.000001898	6.511355648 Hartree
275	RY*(19)O12	749	0.000000003	5.506287701 Hartree
276	RY*(20)O12	750	0.000001461	5.326750880 Hartree
277	RY*(21)O12	751	0.000000219	5.542463731 Hartree
278	RY*(22)O12	752	0.000000012	5.565150188 Hartree
279	RY*(23)O12	753	0.000000017	5.354637250 Hartree
280	RY*(24)O12	754	0.000000952	5.576242044 Hartree
281	RY*(25)O12	755	0.000001679	5.879765082 Hartree
282	RY*(1)H13	756	0.002273760	1.535807645 Hartree
283	RY*(2)H13	757	0.001329290	1.934174784 Hartree
284	RY*(3)H13	758	0.000797325	0.696882800 Hartree
285	RY*(4)H13	759	0.000323358	2.207520320 Hartree
286	RY*(5)H13	760	0.000048006	3.642809886 Hartree
287	RY*(6)H13	761	0.000001719	4.059475517 Hartree
288	RY*(7)H13	762	0.000004204	3.635717657 Hartree
289	RY*(8)H13	763	0.000006829	3.518763081 Hartree
290	RY*(9)H13	764	0.000005161	3.968837001 Hartree
291	RY*(10)H13	765	0.000010662	3.362173709 Hartree
292	RY*(11)H13	766	0.000006103	3.887897092 Hartree
293	RY*(12)H13	767	0.000005706	4.141435639 Hartree
294	RY*(13)H13	768	0.000005544	3.750239993 Hartree
295	RY*(1)H14	769	0.001073725	0.929877422 Hartree
296	RY*(2)H14	770	0.000249086	1.634075960 Hartree
297	RY*(3)H14	771	0.000222937	2.652799866 Hartree
298	RY*(4)H14	772	0.000120507	2.048878477 Hartree
299	RY*(5)H14	773	0.000048611	4.363836583 Hartree
300	RY*(6)H14	774	0.000033371	3.931113049 Hartree
301	RY*(7)H14	775	0.000013193	3.634984269 Hartree
302	RY*(8)H14	776	0.000004755	3.494056614 Hartree
303	RY*(9)H14	777	0.000003018	4.078521218 Hartree
304	RY*(10)H14	778	0.000001930	4.167482016 Hartree
305	RY*(11)H14	779	0.000007981	3.906546672 Hartree
306	RY*(12)H14	780	0.000000427	3.634527049 Hartree
307	RY*(13)H14	781	0.000008242	4.712749619 Hartree
308	RY*(1)H15	782	0.000894222	1.211815903 Hartree
309	RY*(2)H15	783	0.000236120	2.748377655 Hartree
310	RY*(3)H15	784	0.000211593	1.833773192 Hartree
311	RY*(4)H15	785	0.000089277	2.218455102 Hartree
312	RY*(5)H15	786	0.000050641	4.425652179 Hartree
313	RY*(6)H15	787	0.000025759	2.682099998 Hartree
314	RY*(7)H15	788	0.000019209	4.146013807 Hartree
315	RY*(8)H15	789	0.000006658	4.425589446 Hartree
316	RY*(9)H15	790	0.000007335	5.249260855 Hartree
317	RY*(10)H15	791	0.000008211	3.670285828 Hartree
318	RY*(11)H15	792	0.000005178	3.875793929 Hartree
319	RY*(12)H15	793	0.000001885	3.739836783 Hartree
320	RY*(13)H15	794	0.000000727	3.583923987 Hartree
321	BD*(1)C1-C2		0.010981193	0.607865580 Hartree
322	BD*(1)C1-C6		0.023363055	0.606675612 Hartree
323	BD*(2)C1-C6		0.394753902	0.064581831 Hartree
324	BD*(1)C1-H15		0.013625411	0.487161794 Hartree
325	BD*(1)C2-C3		0.028114431	0.610049936 Hartree
326	BD*(2)C2-C3		0.392156624	0.061265329 Hartree
327	BD*(1)C2-H14		0.013558620	0.478595576 Hartree
328	BD*(1)C3-C4		0.025365453	0.608206503 Hartree
329	BD*(1)C3-O12		0.022713792	0.429980956 Hartree
330	BD*(1)C4-C5		0.009491362	0.619686214 Hartree
331	BD*(2)C4-C5		0.357939403	0.066071160 Hartree
332	BD*(1)C4-H11		0.012438390	0.496143686 Hartree
333	BD*(1)C5-C6		0.023761511	0.602989285 Hartree
334	BD*(1)C5-H10		0.013725831	0.489569504 Hartree
335	BD*(1)C6-N7		0.017919590	0.472805925 Hartree
336	BD*(1)N7-H8		0.007108404	0.490104650 Hartree
337	BD*(1)N7-H9		0.007106362	0.490310140 Hartree
338	BD*(1)O12-H13		0.006463057	0.497134396 Hartree

Quote

Not by the face shall a man be known, but by the mask. -- Karen Blixen

WebMO Job Summary

567512: 6. 4-Aminophenol NBO (C6H7ON), 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