WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₈H₆O₃
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-534.060040968 Hartree
Dipole Moment	3.8641 Debye
Server	batch (126955)
CPU time	2134.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8930181	0.09650069649
b	0.7578027	0.02527757720
c	0.6035807	0.02013328501

Partial Charges

Atom	Symbol	Charge
1	C	0.095991
2	O	-0.351369
3	C	0.284266
4	C	0.544873
5	C	-0.438525
6	C	-0.670891
7	C	0.513032
8	C	-0.177934
9	H	0.174587
10	C	0.052461
11	O	-0.380855
12	H	0.115527
13	H	0.136638
14	H	0.140657
15	O	-0.353885
16	H	0.155833
17	H	0.159595

Molecular Orbitals

Display Range		- / 332
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.68922 Hartree
2	-	2	-19.68458 Hartree
3	-	2	-19.62342 Hartree
4	-	2	-10.67512 Hartree
5	-	2	-10.63032 Hartree
6	-	2	-10.62772 Hartree
7	-	2	-10.62169 Hartree
8	-	2	-10.56842 Hartree
9	-	2	-10.56640 Hartree
10	-	2	-10.56411 Hartree
11	-	2	-10.56177 Hartree
12	-	2	-1.27885 Hartree
13	-	2	-1.18097 Hartree
14	-	2	-1.17637 Hartree
15	-	2	-0.99198 Hartree
16	-	2	-0.89085 Hartree
17	-	2	-0.87507 Hartree
18	-	2	-0.80048 Hartree
19	-	2	-0.74657 Hartree
20	-	2	-0.73273 Hartree
21	-	2	-0.68131 Hartree
22	-	2	-0.62926 Hartree
23	-	2	-0.62649 Hartree
24	-	2	-0.61582 Hartree
25	-	2	-0.58197 Hartree
26	-	2	-0.54194 Hartree
27	-	2	-0.53400 Hartree
28	-	2	-0.52481 Hartree
29	-	2	-0.49823 Hartree
30	-	2	-0.49636 Hartree
31	-	2	-0.49056 Hartree
32	-	2	-0.47739 Hartree
33	-	2	-0.46932 Hartree
34	-	2	-0.46267 Hartree
35	-	2	-0.43270 Hartree
36	-	2	-0.39954 Hartree
37	-	2	-0.33640 Hartree
38	-	2	-0.32331 Hartree
39	-	2	-0.28561 Hartree
40	-	0	-0.03214 Hartree
41	-	0	0.00652 Hartree
42	-	0	0.00917 Hartree
43	-	0	0.01571 Hartree
44	-	0	0.02704 Hartree
45	-	0	0.03286 Hartree
46	-	0	0.03455 Hartree
47	-	0	0.04076 Hartree
48	-	0	0.04862 Hartree
49	-	0	0.05375 Hartree
50	-	0	0.06295 Hartree
51	-	0	0.07396 Hartree
52	-	0	0.08182 Hartree
53	-	0	0.08599 Hartree
54	-	0	0.09139 Hartree
55	-	0	0.10565 Hartree
56	-	0	0.10821 Hartree
57	-	0	0.11929 Hartree
58	-	0	0.12514 Hartree
59	-	0	0.12567 Hartree
60	-	0	0.13966 Hartree
61	-	0	0.14060 Hartree
62	-	0	0.15131 Hartree
63	-	0	0.15563 Hartree
64	-	0	0.15843 Hartree
65	-	0	0.16511 Hartree
66	-	0	0.16728 Hartree
67	-	0	0.17438 Hartree
68	-	0	0.18503 Hartree
69	-	0	0.19833 Hartree
70	-	0	0.20520 Hartree
71	-	0	0.21588 Hartree
72	-	0	0.22002 Hartree
73	-	0	0.22197 Hartree
74	-	0	0.22340 Hartree
75	-	0	0.22720 Hartree
76	-	0	0.22815 Hartree
77	-	0	0.23586 Hartree
78	-	0	0.23689 Hartree
79	-	0	0.24894 Hartree
80	-	0	0.25123 Hartree
81	-	0	0.25851 Hartree
82	-	0	0.27238 Hartree
83	-	0	0.28168 Hartree
84	-	0	0.29046 Hartree
85	-	0	0.29802 Hartree
86	-	0	0.30703 Hartree
87	-	0	0.30886 Hartree
88	-	0	0.31715 Hartree
89	-	0	0.31899 Hartree
90	-	0	0.32534 Hartree
91	-	0	0.33340 Hartree
92	-	0	0.33644 Hartree
93	-	0	0.35050 Hartree
94	-	0	0.35790 Hartree
95	-	0	0.36600 Hartree
96	-	0	0.38489 Hartree
97	-	0	0.39579 Hartree
98	-	0	0.41270 Hartree
99	-	0	0.43551 Hartree
100	-	0	0.44366 Hartree
101	-	0	0.47030 Hartree
102	-	0	0.47195 Hartree
103	-	0	0.49077 Hartree
104	-	0	0.50161 Hartree
105	-	0	0.51615 Hartree
106	-	0	0.52109 Hartree
107	-	0	0.52861 Hartree
108	-	0	0.54074 Hartree
109	-	0	0.54654 Hartree
110	-	0	0.55910 Hartree
111	-	0	0.57099 Hartree
112	-	0	0.58755 Hartree
113	-	0	0.60661 Hartree
114	-	0	0.61698 Hartree
115	-	0	0.62187 Hartree
116	-	0	0.62880 Hartree
117	-	0	0.63856 Hartree
118	-	0	0.65462 Hartree
119	-	0	0.66012 Hartree
120	-	0	0.66853 Hartree
121	-	0	0.68111 Hartree
122	-	0	0.68811 Hartree
123	-	0	0.70169 Hartree
124	-	0	0.70702 Hartree
125	-	0	0.71679 Hartree
126	-	0	0.72019 Hartree
127	-	0	0.73083 Hartree
128	-	0	0.74899 Hartree
129	-	0	0.76352 Hartree
130	-	0	0.77893 Hartree
131	-	0	0.79036 Hartree
132	-	0	0.79509 Hartree
133	-	0	0.81451 Hartree
134	-	0	0.81774 Hartree
135	-	0	0.82561 Hartree
136	-	0	0.83080 Hartree
137	-	0	0.83824 Hartree
138	-	0	0.85350 Hartree
139	-	0	0.87138 Hartree
140	-	0	0.87542 Hartree
141	-	0	0.90085 Hartree
142	-	0	0.91494 Hartree
143	-	0	0.91625 Hartree
144	-	0	0.93741 Hartree
145	-	0	0.95902 Hartree
146	-	0	0.96088 Hartree
147	-	0	0.97239 Hartree
148	-	0	0.99198 Hartree
149	-	0	1.00299 Hartree
150	-	0	1.02312 Hartree
151	-	0	1.04173 Hartree
152	-	0	1.07552 Hartree
153	-	0	1.08879 Hartree
154	-	0	1.09179 Hartree
155	-	0	1.11591 Hartree
156	-	0	1.13345 Hartree
157	-	0	1.14408 Hartree
158	-	0	1.15727 Hartree
159	-	0	1.18284 Hartree
160	-	0	1.19128 Hartree
161	-	0	1.19620 Hartree
162	-	0	1.20872 Hartree
163	-	0	1.23127 Hartree
164	-	0	1.23419 Hartree
165	-	0	1.24623 Hartree
166	-	0	1.25135 Hartree
167	-	0	1.26306 Hartree
168	-	0	1.27163 Hartree
169	-	0	1.29739 Hartree
170	-	0	1.31118 Hartree
171	-	0	1.34574 Hartree
172	-	0	1.35427 Hartree
173	-	0	1.36012 Hartree
174	-	0	1.38294 Hartree
175	-	0	1.38758 Hartree
176	-	0	1.40638 Hartree
177	-	0	1.44007 Hartree
178	-	0	1.46342 Hartree
179	-	0	1.48709 Hartree
180	-	0	1.50886 Hartree
181	-	0	1.51793 Hartree
182	-	0	1.53516 Hartree
183	-	0	1.58579 Hartree
184	-	0	1.60718 Hartree
185	-	0	1.61014 Hartree
186	-	0	1.61912 Hartree
187	-	0	1.65069 Hartree
188	-	0	1.66759 Hartree
189	-	0	1.68185 Hartree
190	-	0	1.74087 Hartree
191	-	0	1.75254 Hartree
192	-	0	1.76767 Hartree
193	-	0	1.78040 Hartree
194	-	0	1.78744 Hartree
195	-	0	1.80652 Hartree
196	-	0	1.84117 Hartree
197	-	0	1.84565 Hartree
198	-	0	1.87843 Hartree
199	-	0	1.89489 Hartree
200	-	0	1.92582 Hartree
201	-	0	1.98502 Hartree
202	-	0	1.99853 Hartree
203	-	0	2.01355 Hartree
204	-	0	2.03747 Hartree
205	-	0	2.07408 Hartree
206	-	0	2.11550 Hartree
207	-	0	2.12465 Hartree
208	-	0	2.18314 Hartree
209	-	0	2.21611 Hartree
210	-	0	2.22822 Hartree
211	-	0	2.24621 Hartree
212	-	0	2.27065 Hartree
213	-	0	2.28093 Hartree
214	-	0	2.38069 Hartree
215	-	0	2.39651 Hartree
216	-	0	2.43955 Hartree
217	-	0	2.46013 Hartree
218	-	0	2.49727 Hartree
219	-	0	2.54267 Hartree
220	-	0	2.54756 Hartree
221	-	0	2.58009 Hartree
222	-	0	2.61350 Hartree
223	-	0	2.63796 Hartree
224	-	0	2.65700 Hartree
225	-	0	2.69480 Hartree
226	-	0	2.69606 Hartree
227	-	0	2.72916 Hartree
228	-	0	2.74470 Hartree
229	-	0	2.76225 Hartree
230	-	0	2.76774 Hartree
231	-	0	2.79031 Hartree
232	-	0	2.88162 Hartree
233	-	0	2.90321 Hartree
234	-	0	2.91896 Hartree
235	-	0	2.96007 Hartree
236	-	0	2.97211 Hartree
237	-	0	2.97926 Hartree
238	-	0	2.98602 Hartree
239	-	0	3.07881 Hartree
240	-	0	3.11176 Hartree
241	-	0	3.14354 Hartree
242	-	0	3.14907 Hartree
243	-	0	3.16967 Hartree
244	-	0	3.18322 Hartree
245	-	0	3.20899 Hartree
246	-	0	3.25123 Hartree
247	-	0	3.26019 Hartree
248	-	0	3.28205 Hartree
249	-	0	3.31433 Hartree
250	-	0	3.32342 Hartree
251	-	0	3.33293 Hartree
252	-	0	3.34188 Hartree
253	-	0	3.35265 Hartree
254	-	0	3.35961 Hartree
255	-	0	3.38163 Hartree
256	-	0	3.39043 Hartree
257	-	0	3.41991 Hartree
258	-	0	3.43402 Hartree
259	-	0	3.43864 Hartree
260	-	0	3.46303 Hartree
261	-	0	3.47668 Hartree
262	-	0	3.49944 Hartree
263	-	0	3.52216 Hartree
264	-	0	3.57119 Hartree
265	-	0	3.57904 Hartree
266	-	0	3.59512 Hartree
267	-	0	3.59796 Hartree
268	-	0	3.60891 Hartree
269	-	0	3.61938 Hartree
270	-	0	3.62797 Hartree
271	-	0	3.66040 Hartree
272	-	0	3.67749 Hartree
273	-	0	3.69262 Hartree
274	-	0	3.70097 Hartree
275	-	0	3.74144 Hartree
276	-	0	3.76541 Hartree
277	-	0	3.80442 Hartree
278	-	0	3.81080 Hartree
279	-	0	3.86160 Hartree
280	-	0	3.89387 Hartree
281	-	0	3.94019 Hartree
282	-	0	3.95210 Hartree
283	-	0	3.98629 Hartree
284	-	0	4.01317 Hartree
285	-	0	4.04154 Hartree
286	-	0	4.07231 Hartree
287	-	0	4.08586 Hartree
288	-	0	4.12438 Hartree
289	-	0	4.17064 Hartree
290	-	0	4.18359 Hartree
291	-	0	4.20196 Hartree
292	-	0	4.42431 Hartree
293	-	0	4.49111 Hartree
294	-	0	4.65670 Hartree
295	-	0	4.77189 Hartree
296	-	0	4.88308 Hartree
297	-	0	5.13516 Hartree
298	-	0	5.15373 Hartree
299	-	0	5.17621 Hartree
300	-	0	5.28290 Hartree
301	-	0	5.36723 Hartree
302	-	0	5.52837 Hartree
303	-	0	5.66454 Hartree
304	-	0	5.79748 Hartree
305	-	0	6.04241 Hartree
306	-	0	6.14859 Hartree
307	-	0	6.80790 Hartree
308	-	0	6.87688 Hartree
309	-	0	6.94883 Hartree
310	-	0	6.96192 Hartree
311	-	0	6.99728 Hartree
312	-	0	7.01182 Hartree
313	-	0	7.05083 Hartree
314	-	0	7.08607 Hartree
315	-	0	7.09970 Hartree
316	-	0	7.20676 Hartree
317	-	0	7.24027 Hartree
318	-	0	7.29468 Hartree
319	-	0	7.32101 Hartree
320	-	0	7.41628 Hartree
321	-	0	7.49355 Hartree
322	-	0	23.77992 Hartree
323	-	0	24.02499 Hartree
324	-	0	24.06916 Hartree
325	-	0	24.14063 Hartree
326	-	0	24.16902 Hartree
327	-	0	24.21509 Hartree
328	-	0	24.25356 Hartree
329	-	0	24.30549 Hartree
330	-	0	50.10846 Hartree
331	-	0	50.11970 Hartree
332	-	0	50.15702 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.31969
2	O	-0.55552
3	C	0.27067
4	C	0.29988
5	C	-0.26311
6	C	-0.16994
7	C	-0.18842
8	C	-0.20496
9	H	0.25205
10	C	0.43958
11	O	-0.54711
12	H	0.11354
13	H	0.21934
14	H	0.23394
15	O	-0.55027
16	H	0.15546
17	H	0.17518

Natural Atomic Orbitals

Display Range		- / 333
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999992044	-10.675068922 Hartree
2	C1 Val(2s)	1.006467508	-0.234751591 Hartree
3	C1 Ryd(3s)	0.001677343	3.515920552 Hartree
4	C1 Ryd(4s)	0.000347189	14.417908919 Hartree
5	C1 Ryd(5s)	0.000011195	1.965428497 Hartree
6	C1 Val(2p)	0.866359255	-0.109721795 Hartree
7	C1 Ryd(3p)	0.002182772	1.131840355 Hartree
8	C1 Ryd(4p)	0.000254202	2.343034986 Hartree
9	C1 Ryd(5p)	0.000119439	2.867389384 Hartree
10	C1 Val(2p)	0.630883413	-0.061104810 Hartree
11	C1 Ryd(3p)	0.006133219	1.133399354 Hartree
12	C1 Ryd(4p)	0.000294615	0.831981293 Hartree
13	C1 Ryd(5p)	0.000145499	2.408471318 Hartree
14	C1 Val(2p)	1.155219305	-0.153522032 Hartree
15	C1 Ryd(3p)	0.001200498	1.119902001 Hartree
16	C1 Ryd(5p)	0.000136975	0.332924356 Hartree
17	C1 Ryd(4p)	0.000179408	2.603259328 Hartree
18	C1 Ryd(3d)	0.001549633	2.188628136 Hartree
19	C1 Ryd(4d)	0.000158580	3.127707277 Hartree
20	C1 Ryd(3d)	0.001860510	2.003612686 Hartree
21	C1 Ryd(4d)	0.000053952	2.991990552 Hartree
22	C1 Ryd(3d)	0.001240773	1.946835465 Hartree
23	C1 Ryd(4d)	0.000045192	2.691377076 Hartree
24	C1 Ryd(3d)	0.001479878	2.138248832 Hartree
25	C1 Ryd(4d)	0.000178445	3.103074449 Hartree
26	C1 Ryd(3d)	0.002083878	2.192126998 Hartree
27	C1 Ryd(4d)	0.000056367	3.258444824 Hartree
28	O2 Cor(1s)	1.999996657	-19.684470576 Hartree
29	O2 Val(2s)	1.611001210	-0.824088639 Hartree
30	O2 Ryd(3s)	0.001287042	1.704843551 Hartree
31	O2 Ryd(4s)	0.000079079	2.249394508 Hartree
32	O2 Ryd(5s)	0.000000242	48.885939316 Hartree
33	O2 Val(2p)	1.354034053	-0.335810670 Hartree
34	O2 Ryd(3p)	0.001986978	1.242221934 Hartree
35	O2 Ryd(4p)	0.000475676	1.116038113 Hartree
36	O2 Ryd(5p)	0.000013960	5.070153638 Hartree
37	O2 Val(2p)	1.707303166	-0.413143894 Hartree
38	O2 Ryd(3p)	0.002573140	0.753707975 Hartree
39	O2 Ryd(4p)	0.000543788	0.937004150 Hartree
40	O2 Ryd(5p)	0.000035293	5.362428671 Hartree
41	O2 Val(2p)	1.858591112	-0.415572893 Hartree
42	O2 Ryd(3p)	0.003020028	0.649824304 Hartree
43	O2 Ryd(4p)	0.000276585	0.880208146 Hartree
44	O2 Ryd(5p)	0.000022354	5.079368919 Hartree
45	O2 Ryd(3d)	0.004832594	2.404560822 Hartree
46	O2 Ryd(4d)	0.000058945	7.151646877 Hartree
47	O2 Ryd(3d)	0.000275145	1.883521592 Hartree
48	O2 Ryd(4d)	0.000034877	6.967882156 Hartree
49	O2 Ryd(3d)	0.003834240	1.829813742 Hartree
50	O2 Ryd(4d)	0.000022876	6.918339899 Hartree
51	O2 Ryd(3d)	0.002482646	2.136873657 Hartree
52	O2 Ryd(4d)	0.000057882	7.120270233 Hartree
53	O2 Ryd(3d)	0.002668045	1.975094097 Hartree
54	O2 Ryd(4d)	0.000010182	6.978146794 Hartree
55	C3 Cor(1s)	1.999991889	-10.621652365 Hartree
56	C3 Val(2s)	0.824272072	-0.080796741 Hartree
57	C3 Ryd(3s)	0.001379372	3.100749408 Hartree
58	C3 Ryd(4s)	0.000215108	7.572040713 Hartree
59	C3 Ryd(5s)	0.000029339	6.097510455 Hartree
60	C3 Val(2p)	0.958405049	-0.040326650 Hartree
61	C3 Ryd(3p)	0.002898693	1.262367123 Hartree
62	C3 Ryd(4p)	0.000435582	1.789776330 Hartree
63	C3 Ryd(5p)	0.000387191	3.472992131 Hartree
64	C3 Val(2p)	0.911174382	-0.044941658 Hartree
65	C3 Ryd(3p)	0.006860744	1.325255227 Hartree
66	C3 Ryd(4p)	0.000738292	1.822263131 Hartree
67	C3 Ryd(5p)	0.000128328	3.029152988 Hartree
68	C3 Val(2p)	1.013122364	-0.147027875 Hartree
69	C3 Ryd(3p)	0.000815651	0.717690009 Hartree
70	C3 Ryd(4p)	0.000325638	0.531760812 Hartree
71	C3 Ryd(5p)	0.000032869	2.506917399 Hartree
72	C3 Ryd(4d)	0.000815755	2.563270112 Hartree
73	C3 Ryd(3d)	0.000981258	3.823020685 Hartree
74	C3 Ryd(3d)	0.001675937	1.528315310 Hartree
75	C3 Ryd(4d)	0.000087928	3.214209999 Hartree
76	C3 Ryd(3d)	0.001229360	1.510933718 Hartree
77	C3 Ryd(4d)	0.000122864	3.090877696 Hartree
78	C3 Ryd(3d)	0.001030918	3.043593726 Hartree
79	C3 Ryd(4d)	0.000587380	3.864598879 Hartree
80	C3 Ryd(3d)	0.001434282	2.543105172 Hartree
81	C3 Ryd(4d)	0.000150164	3.623081251 Hartree
82	C4 Cor(1s)	1.999991935	-10.627627594 Hartree
83	C4 Val(2s)	0.829332855	-0.088947388 Hartree
84	C4 Ryd(3s)	0.001187653	3.778013877 Hartree
85	C4 Ryd(4s)	0.000287050	6.004772009 Hartree
86	C4 Ryd(5s)	0.000034958	4.809529603 Hartree
87	C4 Val(2p)	0.764683610	-0.016204392 Hartree
88	C4 Ryd(3p)	0.006546459	1.239652595 Hartree
89	C4 Ryd(4p)	0.000643816	1.290306074 Hartree
90	C4 Ryd(5p)	0.000177589	3.441622492 Hartree
91	C4 Val(2p)	1.102293879	-0.071088587 Hartree
92	C4 Ryd(3p)	0.004260165	1.474553038 Hartree
93	C4 Ryd(4p)	0.000554255	2.077243938 Hartree
94	C4 Ryd(5p)	0.000203929	2.911184282 Hartree
95	C4 Val(2p)	0.980610308	-0.148025577 Hartree
96	C4 Ryd(3p)	0.000725506	0.770705312 Hartree
97	C4 Ryd(4p)	0.000289773	0.533597823 Hartree
98	C4 Ryd(5p)	0.000026544	2.447577262 Hartree
99	C4 Ryd(3d)	0.001031487	2.916692542 Hartree
100	C4 Ryd(4d)	0.000579548	3.840476936 Hartree
101	C4 Ryd(3d)	0.002236885	1.575150244 Hartree
102	C4 Ryd(4d)	0.000123261	3.116161570 Hartree
103	C4 Ryd(3d)	0.000694616	1.488944006 Hartree
104	C4 Ryd(4d)	0.000093854	3.137843643 Hartree
105	C4 Ryd(4d)	0.000932725	2.574207051 Hartree
106	C4 Ryd(3d)	0.001007585	3.815859740 Hartree
107	C4 Ryd(3d)	0.001417909	2.489270040 Hartree
108	C4 Ryd(4d)	0.000155322	3.604792334 Hartree
109	C5 Cor(1s)	1.999992677	-10.566429026 Hartree
110	C5 Val(2s)	0.943682506	-0.113072013 Hartree
111	C5 Ryd(3s)	0.001188904	1.896945575 Hartree
112	C5 Ryd(4s)	0.000071994	7.532811899 Hartree
113	C5 Ryd(5s)	0.000013870	18.971622132 Hartree
114	C5 Val(2p)	1.082730399	-0.057920787 Hartree
115	C5 Ryd(3p)	0.004094106	1.022981150 Hartree
116	C5 Ryd(4p)	0.000143533	2.048244573 Hartree
117	C5 Ryd(5p)	0.000108626	3.523375401 Hartree
118	C5 Val(2p)	1.168997626	-0.083782314 Hartree
119	C5 Ryd(3p)	0.004918942	1.421588654 Hartree
120	C5 Ryd(4p)	0.000189694	1.013299215 Hartree
121	C5 Ryd(5p)	0.000092748	3.616226400 Hartree
122	C5 Val(2p)	1.049490319	-0.139551836 Hartree
123	C5 Ryd(3p)	0.001360153	0.611194912 Hartree
124	C5 Ryd(4p)	0.000296884	0.309245853 Hartree
125	C5 Ryd(5p)	0.000019793	2.799213552 Hartree
126	C5 Ryd(3d)	0.001095957	2.449467973 Hartree
127	C5 Ryd(4d)	0.000439402	3.902712268 Hartree
128	C5 Ryd(3d)	0.000198341	1.210640405 Hartree
129	C5 Ryd(4d)	0.000151196	3.261231247 Hartree
130	C5 Ryd(3d)	0.001019362	1.240830459 Hartree
131	C5 Ryd(4d)	0.000027811	3.226899815 Hartree
132	C5 Ryd(3d)	0.000733630	2.308391353 Hartree
133	C5 Ryd(4d)	0.000388999	3.832138892 Hartree
134	C5 Ryd(3d)	0.001645542	1.930048625 Hartree
135	C5 Ryd(4d)	0.000019068	3.530445949 Hartree
136	C6 Cor(1s)	1.999993098	-10.568269913 Hartree
137	C6 Val(2s)	0.937988857	-0.111042042 Hartree
138	C6 Ryd(3s)	0.000700006	3.357875720 Hartree
139	C6 Ryd(4s)	0.000043075	11.806242279 Hartree
140	C6 Ryd(5s)	0.000019376	5.512604348 Hartree
141	C6 Val(2p)	1.097458347	-0.055746501 Hartree
142	C6 Ryd(3p)	0.004754948	1.069145711 Hartree
143	C6 Ryd(4p)	0.000296111	0.582925579 Hartree
144	C6 Ryd(5p)	0.000104514	3.597422769 Hartree
145	C6 Val(2p)	1.129909787	-0.060975861 Hartree
146	C6 Ryd(3p)	0.004187387	1.188461931 Hartree
147	C6 Ryd(4p)	0.000354209	0.598806251 Hartree
148	C6 Ryd(5p)	0.000085385	3.549225942 Hartree
149	C6 Val(2p)	0.987264454	-0.133116705 Hartree
150	C6 Ryd(3p)	0.001156947	0.588152731 Hartree
151	C6 Ryd(4p)	0.000353352	0.349536167 Hartree
152	C6 Ryd(5p)	0.000031158	2.686554142 Hartree
153	C6 Ryd(3d)	0.000702355	2.367403535 Hartree
154	C6 Ryd(4d)	0.000581071	3.884622283 Hartree
155	C6 Ryd(3d)	0.000646359	1.269605311 Hartree
156	C6 Ryd(4d)	0.000063808	3.210110748 Hartree
157	C6 Ryd(3d)	0.000419663	1.272037795 Hartree
158	C6 Ryd(4d)	0.000058679	3.211926403 Hartree
159	C6 Ryd(3d)	0.000946472	2.266060068 Hartree
160	C6 Ryd(4d)	0.000294017	3.823502523 Hartree
161	C6 Ryd(3d)	0.001499687	1.909887732 Hartree
162	C6 Ryd(4d)	0.000024978	3.542399632 Hartree
163	C7 Cor(1s)	1.999993545	-10.561809431 Hartree
164	C7 Val(2s)	0.912134925	-0.094320337 Hartree
165	C7 Ryd(3s)	0.000931933	1.375539354 Hartree
166	C7 Ryd(4s)	0.000211712	6.250321123 Hartree
167	C7 Ryd(5s)	0.000008524	15.827775069 Hartree
168	C7 Val(2p)	1.090755104	-0.065592030 Hartree
169	C7 Ryd(3p)	0.005681921	1.234332903 Hartree
170	C7 Ryd(4p)	0.000408247	1.710552906 Hartree
171	C7 Ryd(5p)	0.000139423	3.784039452 Hartree
172	C7 Val(2p)	1.098647531	-0.052106994 Hartree
173	C7 Ryd(3p)	0.004222583	1.332688404 Hartree
174	C7 Ryd(4p)	0.000322665	1.072132719 Hartree
175	C7 Ryd(5p)	0.000115300	3.590141797 Hartree
176	C7 Val(2p)	1.068517568	-0.131607228 Hartree
177	C7 Ryd(3p)	0.000940309	0.621982288 Hartree
178	C7 Ryd(4p)	0.000093510	0.337181542 Hartree
179	C7 Ryd(5p)	0.000072649	2.836101862 Hartree
180	C7 Ryd(3d)	0.000747966	2.877938911 Hartree
181	C7 Ryd(4d)	0.000612771	3.580211347 Hartree
182	C7 Ryd(3d)	0.000360981	1.180209748 Hartree
183	C7 Ryd(4d)	0.000092343	3.488302641 Hartree
184	C7 Ryd(3d)	0.000375996	1.209177553 Hartree
185	C7 Ryd(4d)	0.000216192	3.467765154 Hartree
186	C7 Ryd(3d)	0.000856764	2.880962737 Hartree
187	C7 Ryd(4d)	0.000654299	3.646326960 Hartree
188	C7 Ryd(3d)	0.001251010	2.289461722 Hartree
189	C7 Ryd(4d)	0.000050951	3.713863737 Hartree
190	C8 Cor(1s)	1.999992101	-10.564002882 Hartree
191	C8 Val(2s)	0.931356589	-0.107744613 Hartree
192	C8 Ryd(3s)	0.000572955	3.139026679 Hartree
193	C8 Ryd(4s)	0.000011879	17.655898602 Hartree
194	C8 Val(2p)	1.064826838	-0.045334823 Hartree
195	C8 Ryd(3p)	0.005048920	1.154960349 Hartree
196	C8 Ryd(4p)	0.000251673	2.915001916 Hartree
197	C8 Ryd(5p)	0.000193511	3.343504068 Hartree
198	C8 Val(2p)	1.191772578	-0.080827073 Hartree
199	C8 Ryd(3p)	0.005641391	1.399057181 Hartree
200	C8 Ryd(4p)	0.000178860	1.205875958 Hartree
201	C8 Ryd(5p)	0.000085986	3.377236766 Hartree
202	C8 Val(2p)	0.997394452	-0.129377231 Hartree
203	C8 Ryd(3p)	0.001108360	0.602498155 Hartree
204	C8 Ryd(4p)	0.000147987	0.576270941 Hartree
205	C8 Ryd(5p)	0.000036499	2.566269233 Hartree
206	C8 Ryd(3d)	0.000780157	2.332844562 Hartree
207	C8 Ryd(4d)	0.000342733	3.847879002 Hartree
208	C8 Ryd(3d)	0.000572041	1.198696309 Hartree
209	C8 Ryd(4d)	0.000134348	3.317036331 Hartree
210	C8 Ryd(3d)	0.000774123	1.200774165 Hartree
211	C8 Ryd(4d)	0.000053485	3.271925577 Hartree
212	C8 Ryd(3d)	0.001057441	2.553951864 Hartree
213	C8 Ryd(4d)	0.000412023	3.956186617 Hartree
214	C8 Ryd(3d)	0.002185529	1.851750922 Hartree
215	C8 Ryd(4d)	0.000028977	3.533168635 Hartree
216	H9 Val(1s)	0.745364960	0.083674957 Hartree
217	H9 Ryd(2s)	0.001488051	1.229349639 Hartree
218	H9 Ryd(3s)	0.000215855	2.444262136 Hartree
219	H9 Ryd(2p)	0.000172323	2.405272360 Hartree
220	H9 Ryd(2p)	0.000626461	2.565002926 Hartree
221	H9 Ryd(2p)	0.000084021	1.879304599 Hartree
222	C10 Cor(1s)	1.999992729	-10.630262199 Hartree
223	C10 Val(2s)	0.911252966	-0.137354733 Hartree
224	C10 Ryd(3s)	0.008237353	0.972138393 Hartree
225	C10 Ryd(4s)	0.000062291	15.972401045 Hartree
226	C10 Ryd(5s)	0.000019303	3.750059008 Hartree
227	C10 Val(2p)	0.983835294	-0.031956428 Hartree
228	C10 Ryd(3p)	0.005085377	1.225409060 Hartree
229	C10 Ryd(5p)	0.000130639	1.594254877 Hartree
230	C10 Ryd(4p)	0.000166521	2.668917324 Hartree
231	C10 Val(2p)	0.909152269	-0.007384340 Hartree
232	C10 Ryd(3p)	0.011053866	1.311893947 Hartree
233	C10 Ryd(4p)	0.000174119	1.517385544 Hartree
234	C10 Ryd(5p)	0.000111526	2.602099935 Hartree
235	C10 Val(2p)	0.722904605	-0.113335403 Hartree
236	C10 Ryd(3p)	0.000678139	0.885591334 Hartree
237	C10 Ryd(4p)	0.000137905	0.547958047 Hartree
238	C10 Ryd(5p)	0.000015342	2.154156262 Hartree
239	C10 Ryd(3d)	0.001468019	2.606723915 Hartree
240	C10 Ryd(4d)	0.000499171	3.249989538 Hartree
241	C10 Ryd(3d)	0.000728285	2.159902254 Hartree
242	C10 Ryd(4d)	0.000060387	2.292626444 Hartree
243	C10 Ryd(3d)	0.001411152	2.225484892 Hartree
244	C10 Ryd(4d)	0.000119803	2.200502167 Hartree
245	C10 Ryd(3d)	0.002334187	2.599854641 Hartree
246	C10 Ryd(4d)	0.000198660	3.205901667 Hartree
247	C10 Ryd(3d)	0.000488996	2.437757452 Hartree
248	C10 Ryd(4d)	0.000103524	2.745858465 Hartree
249	O11 Cor(1s)	1.999997259	-19.622862284 Hartree
250	O11 Val(2s)	1.697778082	-0.766450405 Hartree
251	O11 Ryd(3s)	0.000535768	2.947951789 Hartree
252	O11 Ryd(4s)	0.000047873	1.391539705 Hartree
253	O11 Ryd(5s)	0.000000562	47.649862751 Hartree
254	O11 Val(2p)	1.829332633	-0.344173645 Hartree
255	O11 Ryd(3p)	0.003635075	0.895872445 Hartree
256	O11 Ryd(4p)	0.000121799	1.283079458 Hartree
257	O11 Ryd(5p)	0.000003706	5.278154854 Hartree
258	O11 Val(2p)	1.639036157	-0.336948030 Hartree
259	O11 Ryd(3p)	0.000939983	0.771894340 Hartree
260	O11 Ryd(4p)	0.000196951	1.430118107 Hartree
261	O11 Ryd(5p)	0.000028452	5.639025282 Hartree
262	O11 Val(2p)	1.355926265	-0.280881673 Hartree
263	O11 Ryd(3p)	0.000989772	0.559021000 Hartree
264	O11 Ryd(4p)	0.000026842	1.165317644 Hartree
265	O11 Ryd(5p)	0.000016479	4.853947108 Hartree
266	O11 Ryd(3d)	0.005557889	2.149032788 Hartree
267	O11 Ryd(4d)	0.000029016	7.062350652 Hartree
268	O11 Ryd(3d)	0.001014964	1.724258620 Hartree
269	O11 Ryd(4d)	0.000000511	6.780831422 Hartree
270	O11 Ryd(3d)	0.004217051	1.855515096 Hartree
271	O11 Ryd(4d)	0.000006901	6.928031001 Hartree
272	O11 Ryd(3d)	0.005614963	2.106208192 Hartree
273	O11 Ryd(4d)	0.000044441	7.125854795 Hartree
274	O11 Ryd(3d)	0.002005631	1.922933505 Hartree
275	O11 Ryd(4d)	0.000001776	6.914898196 Hartree
276	H12 Val(1s)	0.883489068	-0.005678784 Hartree
277	H12 Ryd(2s)	0.001830616	0.603169567 Hartree
278	H12 Ryd(3s)	0.000071878	2.351827781 Hartree
279	H12 Ryd(2p)	0.000460562	2.327404271 Hartree
280	H12 Ryd(2p)	0.000578740	2.520344237 Hartree
281	H12 Ryd(2p)	0.000032659	1.790489451 Hartree
282	H13 Val(1s)	0.778863484	0.061306151 Hartree
283	H13 Ryd(2s)	0.000759161	1.005286833 Hartree
284	H13 Ryd(3s)	0.000202902	2.318621622 Hartree
285	H13 Ryd(2p)	0.000313724	2.423299504 Hartree
286	H13 Ryd(2p)	0.000432303	2.473225230 Hartree
287	H13 Ryd(2p)	0.000090814	1.838590179 Hartree
288	H14 Val(1s)	0.763975531	0.060978366 Hartree
289	H14 Ryd(2s)	0.001047108	0.769471711 Hartree
290	H14 Ryd(3s)	0.000158733	2.400127890 Hartree
291	H14 Ryd(2p)	0.000144060	2.371133958 Hartree
292	H14 Ryd(2p)	0.000634686	2.552375099 Hartree
293	H14 Ryd(2p)	0.000095602	1.857543850 Hartree
294	O15 Cor(1s)	1.999996649	-19.689110575 Hartree
295	O15 Val(2s)	1.611152136	-0.828164867 Hartree
296	O15 Ryd(3s)	0.001104370	1.787684398 Hartree
297	O15 Ryd(4s)	0.000092132	2.261013016 Hartree
298	O15 Ryd(5s)	0.000000237	48.915579170 Hartree
299	O15 Val(2p)	1.499923722	-0.374656071 Hartree
300	O15 Ryd(3p)	0.002047591	0.935695757 Hartree
301	O15 Ryd(4p)	0.000584647	0.962386734 Hartree
302	O15 Ryd(5p)	0.000023587	5.431702021 Hartree
303	O15 Val(2p)	1.566766112	-0.384451233 Hartree
304	O15 Ryd(3p)	0.001732316	1.064381728 Hartree
305	O15 Ryd(4p)	0.000492347	1.064337316 Hartree
306	O15 Ryd(5p)	0.000028002	5.215156245 Hartree
307	O15 Val(2p)	1.848814941	-0.418438530 Hartree
308	O15 Ryd(3p)	0.002668839	0.642101683 Hartree
309	O15 Ryd(4p)	0.000265363	0.859682675 Hartree
310	O15 Ryd(5p)	0.000026221	5.092988025 Hartree
311	O15 Ryd(3d)	0.002499614	2.150380321 Hartree
312	O15 Ryd(4d)	0.000066701	7.121059382 Hartree
313	O15 Ryd(3d)	0.002061714	1.845705641 Hartree
314	O15 Ryd(4d)	0.000027284	6.936370832 Hartree
315	O15 Ryd(3d)	0.002110824	1.842452874 Hartree
316	O15 Ryd(4d)	0.000028031	6.938871763 Hartree
317	O15 Ryd(3d)	0.005001596	2.369086898 Hartree
318	O15 Ryd(4d)	0.000050758	7.150718608 Hartree
319	O15 Ryd(3d)	0.002689190	1.972552714 Hartree
320	O15 Ryd(4d)	0.000010567	6.973098132 Hartree
321	H16 Val(1s)	0.842154478	-0.001303789 Hartree
322	H16 Ryd(2s)	0.001115756	0.669916434 Hartree
323	H16 Ryd(3s)	0.000066296	2.338501607 Hartree
324	H16 Ryd(2p)	0.000111041	2.103219078 Hartree
325	H16 Ryd(2p)	0.000064237	1.991761444 Hartree
326	H16 Ryd(2p)	0.001026341	2.476832456 Hartree
327	H17 Val(1s)	0.823233615	0.006089928 Hartree
328	H17 Ryd(2s)	0.000572345	0.606520478 Hartree
329	H17 Ryd(3s)	0.000047354	2.393722153 Hartree
330	H17 Ryd(2p)	0.000465701	2.390281409 Hartree
331	H17 Ryd(2p)	0.000083961	2.059315670 Hartree
332	H17 Ryd(2p)	0.000419894	2.225751234 Hartree
333			********** Hartree

Natural Hybrid Orbitals

Display Range		- / 333
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999992044	-10.675068922 Hartree
2	CR(1)O2 s(100.00%)	1.999996657	-19.684470576 Hartree
3	CR(1)C3 s(100.00%)	1.999991889	-10.621652365 Hartree
4	CR(1)C4 s(100.00%)	1.999991935	-10.627627594 Hartree
5	CR(1)C5 s(100.00%)	1.999992677	-10.566429026 Hartree
6	CR(1)C6 s(100.00%)	1.999993098	-10.568269913 Hartree
7	CR(1)C7 s(100.00%)	1.999993545	-10.561809431 Hartree
8	CR(1)C8 s(100.00%)	1.999992101	-10.564002882 Hartree
9	CR(1)C10 s(100.00%)	1.999992729	-10.630262199 Hartree
10	CR(1)O11 s(100.00%)	1.999997259	-19.622862284 Hartree
11	CR(1)O15 s(100.00%)	1.999996649	-19.689110575 Hartree
12	LP(1)O2 s(42.20%)p1.37(57.67%)d0.00(0.13%)	1.964634920	-0.630242224 Hartree
13	LP(2)O2 s(0.11%)p99.99(99.70%)d1.81(0.20%)	1.871445433	-0.419639000 Hartree
14	LP(1)O11 s(57.66%)p0.73(42.25%)d0.00(0.09%)	1.985443033	-0.665283719 Hartree
15	LP(2)O11 s(0.02%)p99.99(99.72%)d11.93(0.26%)	1.887545556	-0.350311971 Hartree
16	LP(1)O15 s(41.77%)p1.39(58.10%)d0.00(0.13%)	1.965647890	-0.632939810 Hartree
17	LP(2)O15 s(0.14%)p99.99(99.65%)d1.42(0.20%)	1.859836371	-0.422515306 Hartree
18	BD(1)C1(O2) 1s(22.02%)p3.53(77.75%)d0.01(0.23%)	0.648070432	-0.064880556 Hartree
19	BD(1)O2(C1) 2s(25.84%)p2.86(73.85%)d0.01(0.31%)	1.366384126	-0.470014639 Hartree
20	BD(1)C1(O15) 1s(21.58%)p3.62(78.18%)d0.01(0.24%)	0.644841832	-0.067783831 Hartree
21	BD(1)O15(C1) 15s(25.67%)p2.88(74.02%)d0.01(0.31%)	1.371196327	-0.473750706 Hartree
22	BD(1)C1(H16) 1s(28.29%)p2.53(71.61%)d0.00(0.10%)	1.184618451	-0.197739019 Hartree
23	BD(1)H16(C1) 16s(99.90%)p0.00(0.10%)	0.843096702	0.000843568 Hartree
24	BD(1)C1(H17) 1s(28.17%)p2.55(71.74%)d0.00(0.09%)	1.190145435	-0.199753778 Hartree
25	BD(1)H17(C1) 17s(99.91%)p0.00(0.09%)	0.824045504	0.007308263 Hartree
26	BD(1)O2(C3) 2s(31.82%)p2.13(67.94%)d0.01(0.24%)	1.345486098	-0.476002798 Hartree
27	BD(1)C3(O2) 3s(24.39%)p3.09(75.47%)d0.01(0.14%)	0.668388076	-0.022679970 Hartree
28	BD(1)C3(C4) 3s(33.94%)p1.94(65.96%)d0.00(0.09%)	1.004487937	-0.063751444 Hartree
29	BD(1)C4(C3) 4s(34.34%)p1.91(65.56%)d0.00(0.10%)	1.010161302	-0.067995789 Hartree
30	BD(1)C3(C8) 3s(41.33%)p1.42(58.61%)d0.00(0.06%)	1.026550387	-0.061960278 Hartree
31	BD(1)C8(C3) 8s(34.76%)p1.87(65.09%)d0.00(0.15%)	0.966915741	-0.022539314 Hartree
32	BD(2)C3(C8) 3s(0.01%)p1.00(99.93%)d0.00(0.07%)	1.014688103	-0.148106369 Hartree
33	BD(2)C8(C3) 8s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.998400747	-0.129694240 Hartree
34	BD(1)C4(C5) 4s(40.90%)p1.44(59.05%)d0.00(0.05%)	1.026056656	-0.068702982 Hartree
35	BD(1)C5(C4) 5s(34.43%)p1.90(65.43%)d0.00(0.14%)	0.969836921	-0.028033482 Hartree
36	BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.06%)	0.981741874	-0.148695329 Hartree
37	BD(2)C5(C4) 5s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.050863772	-0.140761863 Hartree
38	BD(1)C4(O15) 4s(24.40%)p3.09(75.45%)d0.01(0.15%)	0.666303885	-0.021069323 Hartree
39	BD(1)O15(C4) 15s(32.40%)p2.08(67.36%)d0.01(0.24%)	1.346796827	-0.483586889 Hartree
40	BD(1)C5(C6) 5s(36.07%)p1.77(63.80%)d0.00(0.12%)	1.003247694	-0.043756574 Hartree
41	BD(1)C6(C5) 6s(35.43%)p1.82(64.45%)d0.00(0.12%)	0.980293626	-0.039807792 Hartree
42	BD(1)C5(H14) 5s(29.32%)p2.41(70.65%)d0.00(0.03%)	1.229122982	-0.165049738 Hartree
43	BD(1)H14(C5) 14s(99.93%)p0.00(0.07%)	0.764552715	0.062167347 Hartree
44	BD(1)C6(C7) 6s(36.45%)p1.74(63.43%)d0.00(0.11%)	0.977232384	-0.021204746 Hartree
45	BD(1)C7(C6) 7s(35.55%)p1.81(64.38%)d0.00(0.07%)	1.018266969	-0.043899479 Hartree
46	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.987992414	-0.133966346 Hartree
47	BD(2)C7(C6) 7s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.068858408	-0.132603812 Hartree
48	BD(1)C6(H13) 6s(27.94%)p2.58(72.02%)d0.00(0.03%)	1.213899547	-0.149973286 Hartree
49	BD(1)H13(C6) 13s(99.93%)p0.00(0.07%)	0.779439496	0.062933806 Hartree
50	BD(1)C7(C8) 7s(34.27%)p1.92(65.66%)d0.00(0.07%)	1.007785263	-0.054487158 Hartree
51	BD(1)C8(C7) 8s(35.23%)p1.83(64.62%)d0.00(0.15%)	0.980786650	-0.030475487 Hartree
52	BD(1)C7(C10) 7s(30.06%)p2.33(69.89%)d0.00(0.05%)	1.078571583	-0.103504922 Hartree
53	BD(1)C10(C7) 10s(37.17%)p1.69(62.75%)d0.00(0.08%)	0.960450031	-0.064115156 Hartree
54	BD(1)C8(H9) 8s(29.69%)p2.37(70.27%)d0.00(0.04%)	1.246515860	-0.160409766 Hartree
55	BD(1)H9(C8) 9s(99.93%)p0.00(0.07%)	0.745943378	0.085435227 Hartree
56	BD(1)C10(O11) 10s(32.64%)p2.06(67.24%)d0.00(0.12%)	0.690609427	0.098879343 Hartree
57	BD(1)O11(C10) 11s(42.29%)p1.35(57.22%)d0.01(0.49%)	1.307701733	-0.431525881 Hartree
58	BD(2)C10(O11) 10s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.724089199	-0.111675720 Hartree
59	BD(2)O11(C10) 11s(0.00%)p1.00(99.62%)d0.00(0.38%)	1.361183180	-0.283345308 Hartree
60	BD(1)C10(H12) 10s(30.42%)p2.28(69.50%)d0.00(0.08%)	1.165220830	-0.170632467 Hartree
61	BD(1)H12(C10) 12s(99.92%)p0.00(0.08%)	0.884265687	-0.001266720 Hartree
62	RY(1)C1 s(0.01%)p99.99(92.48%)d99.99(7.50%)	0.005151415	1.133309546 Hartree
63	RY(2)C1 s(21.12%)p2.07(43.75%)d1.66(35.13%)	0.002417089	1.549794196 Hartree
64	RY(3)C1 s(1.27%)p13.18(16.70%)d64.76(82.03%)	0.001505472	2.071472215 Hartree
65	RY(4)C1 s(0.03%)p99.99(4.19%)d99.99(95.78%)	0.001163259	1.611536511 Hartree
66	RY(5)C1 s(6.94%)p10.07(69.85%)d3.35(23.22%)	0.000955773	1.386945204 Hartree
67	RY(6)C1 s(49.86%)p0.30(15.00%)d0.70(35.13%)	0.000554775	6.704781107 Hartree
68	RY(7)C1 s(2.10%)p25.84(54.35%)d20.70(43.54%)	0.000474053	1.738639940 Hartree
69	RY(8)C1 s(28.11%)p1.84(51.61%)d0.72(20.28%)	0.000323531	1.633446126 Hartree
70	RY(9)C1 s(9.33%)p4.07(37.96%)d5.65(52.72%)	0.000029761	4.108957819 Hartree
71	RY(10)C1 s(28.36%)p0.47(13.44%)d2.05(58.20%)	0.000021399	5.919557214 Hartree
72	RY(11)C1 s(0.34%)p37.48(12.58%)d99.99(87.08%)	0.000020279	2.717060409 Hartree
73	RY(12)C1 s(26.98%)p1.31(35.27%)d1.40(37.75%)	0.000008976	7.250637355 Hartree
74	RY(13)C1 s(24.82%)p1.55(38.49%)d1.48(36.69%)	0.000005740	1.736007747 Hartree
75	RY(14)C1 s(9.90%)p5.60(55.41%)d3.50(34.69%)	0.000003167	2.005156206 Hartree
76	RY(15)C1 s(31.89%)p1.00(31.91%)d1.14(36.20%)	0.000003529	2.040694994 Hartree
77	RY(16)C1 s(1.10%)p21.11(23.31%)d68.47(75.59%)	0.000001830	2.259717212 Hartree
78	RY(17)C1 s(28.72%)p1.54(44.21%)d0.94(27.07%)	0.000001422	1.334334813 Hartree
79	RY(18)C1 s(2.01%)p22.84(45.92%)d25.90(52.07%)	0.000000014	2.587125508 Hartree
80	RY(19)C1 s(2.23%)p25.25(56.42%)d18.50(41.34%)	0.000000108	2.401410427 Hartree
81	RY(20)C1 s(8.40%)p1.39(11.69%)d9.51(79.91%)	0.000000236	4.121698571 Hartree
82	RY(21)C1 s(2.71%)p28.37(76.85%)d7.54(20.44%)	0.000000348	1.434825838 Hartree
83	RY(22)C1 s(13.70%)p5.06(69.31%)d1.24(16.98%)	0.000000715	2.537454635 Hartree
84	RY(1)O2 s(0.60%)p99.99(97.89%)d2.50(1.51%)	0.003246924	0.800519644 Hartree
85	RY(2)O2 s(15.26%)p5.28(80.58%)d0.27(4.15%)	0.002265549	0.918394590 Hartree
86	RY(3)O2 s(4.55%)p17.08(77.73%)d3.90(17.73%)	0.000696152	0.904662971 Hartree
87	RY(4)O2 s(3.44%)p26.59(91.61%)d1.44(4.94%)	0.000472992	1.504754547 Hartree
88	RY(5)O2 s(14.43%)p5.07(73.13%)d0.86(12.44%)	0.000328233	1.854339659 Hartree
89	RY(6)O2 s(5.86%)p9.22(54.02%)d6.85(40.12%)	0.000220360	1.855145919 Hartree
90	RY(7)O2 s(15.75%)p0.28(4.39%)d5.07(79.86%)	0.000144766	2.629066578 Hartree
91	RY(8)O2 s(58.02%)p0.44(25.34%)d0.29(16.64%)	0.000062863	1.826697997 Hartree
92	RY(9)O2 s(13.96%)p1.03(14.36%)d5.14(71.68%)	0.000053997	2.936509156 Hartree
93	RY(10)O2 s(23.38%)p0.58(13.50%)d2.70(63.12%)	0.000033289	2.075215990 Hartree
94	RY(11)O2 s(15.58%)p1.20(18.72%)d4.22(65.70%)	0.000019801	2.477922332 Hartree
95	RY(12)O2 s(11.36%)p2.94(33.38%)d4.87(55.27%)	0.000009482	3.829456495 Hartree
96	RY(13)O2 s(0.09%)p99.99(36.30%)d99.99(63.61%)	0.000007788	1.626932258 Hartree
97	RY(14)O2 s(0.35%)p23.50(8.21%)d99.99(91.44%)	0.000003740	5.202582088 Hartree
98	RY(15)O2 s(9.62%)p8.72(83.95%)d0.67(6.43%)	0.000002420	5.345683516 Hartree
99	RY(16)O2 s(13.14%)p3.34(43.90%)d3.27(42.96%)	0.000000006	11.496916646 Hartree
100	RY(17)O2 s(64.04%)p0.52(33.06%)d0.05(2.90%)	0.000000005	33.225323506 Hartree
101	RY(18)O2 s(1.57%)p15.58(24.43%)d47.19(74.00%)	0.000000830	5.750900051 Hartree
102	RY(19)O2 s(4.80%)p10.13(48.67%)d9.68(46.52%)	0.000001206	4.865737782 Hartree
103	RY(20)O2 s(5.25%)p1.95(10.26%)d16.09(84.49%)	0.000000001	8.855698254 Hartree
104	RY(21)O2 s(12.93%)p1.02(13.18%)d5.72(73.89%)	0.000000057	11.722119009 Hartree
105	RY(22)O2 s(6.04%)p2.36(14.22%)d13.21(79.74%)	0.000000103	7.599986676 Hartree
106	RY(1)C3 s(0.61%)p99.99(91.39%)d13.17(8.00%)	0.004609737	1.385674753 Hartree
107	RY(2)C3 s(15.32%)p3.13(47.87%)d2.40(36.81%)	0.003185293	2.404585639 Hartree
108	RY(3)C3 s(1.15%)p14.43(16.60%)d71.53(82.25%)	0.002305093	1.816400060 Hartree
109	RY(4)C3 s(12.79%)p3.98(50.83%)d2.85(36.38%)	0.002023787	1.797324793 Hartree
110	RY(5)C3 s(3.92%)p5.43(21.29%)d19.08(74.79%)	0.000690204	2.029644740 Hartree
111	RY(6)C3 s(27.01%)p0.21(5.56%)d2.50(67.43%)	0.000617584	2.408450635 Hartree
112	RY(7)C3 s(0.36%)p99.99(56.66%)d99.99(42.99%)	0.000520393	3.123108971 Hartree
113	RY(8)C3 s(5.56%)p12.27(68.23%)d4.71(26.21%)	0.000348846	2.064124252 Hartree
114	RY(9)C3 s(5.44%)p13.38(72.85%)d3.99(21.70%)	0.000345490	2.050425102 Hartree
115	RY(10)C3 s(41.01%)p0.72(29.73%)d0.71(29.26%)	0.000188729	2.824978151 Hartree
116	RY(11)C3 s(3.45%)p14.82(51.13%)d13.16(45.42%)	0.000141025	2.727061120 Hartree
117	RY(12)C3 s(23.87%)p1.23(29.37%)d1.96(46.76%)	0.000082487	5.097605526 Hartree
118	RY(13)C3 s(38.44%)p0.73(28.14%)d0.87(33.42%)	0.000050244	3.505899312 Hartree
119	RY(14)C3 s(7.76%)p2.16(16.73%)d9.73(75.51%)	0.000038956	2.819226042 Hartree
120	RY(15)C3 s(10.75%)p4.79(51.51%)d3.51(37.74%)	0.000027845	2.089355815 Hartree
121	RY(16)C3 s(9.19%)p6.32(58.05%)d3.57(32.76%)	0.000022127	2.537227191 Hartree
122	RY(17)C3 s(8.14%)p5.79(47.17%)d5.49(44.69%)	0.000013741	2.910264884 Hartree
123	RY(18)C3 s(43.85%)p0.55(24.23%)d0.73(31.93%)	0.000005658	5.614092735 Hartree
124	RY(19)C3 s(26.41%)p0.64(17.03%)d2.14(56.56%)	0.000003094	3.568985196 Hartree
125	RY(20)C3 s(1.74%)p8.20(14.26%)d48.29(84.00%)	0.000000433	2.747742466 Hartree
126	RY(21)C3 s(13.24%)p0.71(9.39%)d5.84(77.37%)	0.000001236	3.629897498 Hartree
127	RY(22)C3 s(0.33%)p99.99(92.00%)d23.02(7.67%)	0.000000020	2.864812534 Hartree
128	RY(1)C4 s(0.52%)p99.99(93.68%)d11.24(5.80%)	0.005013814	1.238551034 Hartree
129	RY(2)C4 s(13.45%)p3.61(48.57%)d2.82(37.98%)	0.003463802	2.301223887 Hartree
130	RY(3)C4 s(0.48%)p23.81(11.45%)d99.99(88.07%)	0.002327507	1.758089412 Hartree
131	RY(4)C4 s(16.93%)p3.06(51.79%)d1.85(31.28%)	0.001944283	2.302681361 Hartree
132	RY(5)C4 s(2.09%)p5.22(10.89%)d41.69(87.02%)	0.000748838	2.030947160 Hartree
133	RY(6)C4 s(28.44%)p0.20(5.65%)d2.32(65.91%)	0.000652852	2.523196367 Hartree
134	RY(7)C4 s(5.40%)p10.30(55.61%)d7.22(38.99%)	0.000482803	2.247966575 Hartree
135	RY(8)C4 s(1.67%)p44.45(74.18%)d14.47(24.15%)	0.000405234	1.801056735 Hartree
136	RY(9)C4 s(20.83%)p2.85(59.31%)d0.95(19.85%)	0.000346215	4.268046736 Hartree
137	RY(10)C4 s(26.60%)p1.52(40.42%)d1.24(32.98%)	0.000176266	2.380889800 Hartree
138	RY(11)C4 s(13.43%)p2.08(27.94%)d4.37(58.63%)	0.000104906	3.610918136 Hartree
139	RY(12)C4 s(50.97%)p0.57(28.84%)d0.40(20.19%)	0.000062655	4.787665220 Hartree
140	RY(13)C4 s(7.31%)p10.16(74.21%)d2.53(18.49%)	0.000054456	3.019135457 Hartree
141	RY(14)C4 s(9.05%)p3.27(29.56%)d6.78(61.39%)	0.000031268	2.506478512 Hartree
142	RY(15)C4 s(2.45%)p5.86(14.35%)d33.97(83.20%)	0.000026659	2.617357197 Hartree
143	RY(16)C4 s(1.17%)p58.55(68.37%)d26.08(30.46%)	0.000012249	1.519441352 Hartree
144	RY(17)C4 s(17.04%)p2.19(37.33%)d2.68(45.63%)	0.000005783	3.241920403 Hartree
145	RY(18)C4 s(21.78%)p1.91(41.55%)d1.68(36.67%)	0.000003918	2.485576181 Hartree
146	RY(19)C4 s(38.95%)p0.19(7.52%)d1.37(53.53%)	0.000002328	3.401012536 Hartree
147	RY(20)C4 s(0.36%)p99.99(88.55%)d30.98(11.09%)	0.000000018	2.808100438 Hartree
148	RY(21)C4 s(0.33%)p60.35(19.91%)d99.99(79.76%)	0.000000580	2.719212947 Hartree
149	RY(22)C4 s(21.13%)p0.49(10.31%)d3.25(68.57%)	0.000001388	3.750886445 Hartree
150	RY(1)C5 s(1.34%)p61.41(82.51%)d12.02(16.15%)	0.005067617	1.516281155 Hartree
151	RY(2)C5 s(0.13%)p99.99(95.18%)d35.72(4.69%)	0.002009916	1.094342881 Hartree
152	RY(3)C5 s(0.58%)p99.99(95.02%)d7.57(4.40%)	0.000966782	0.602557378 Hartree
153	RY(4)C5 s(17.12%)p0.98(16.86%)d3.86(66.02%)	0.000666256	1.925347703 Hartree
154	RY(5)C5 s(40.49%)p0.30(12.19%)d1.17(47.33%)	0.000475625	2.793504736 Hartree
155	RY(6)C5 s(13.87%)p3.14(43.60%)d3.07(42.53%)	0.000247781	5.138525988 Hartree
156	RY(7)C5 s(7.02%)p2.76(19.37%)d10.49(73.61%)	0.000183166	2.717269083 Hartree
157	RY(8)C5 s(3.18%)p2.79(8.86%)d27.66(87.96%)	0.000166761	2.009256150 Hartree
158	RY(9)C5 s(13.30%)p4.33(57.53%)d2.19(29.17%)	0.000094559	2.438101336 Hartree
159	RY(10)C5 s(43.40%)p0.32(13.87%)d0.98(42.73%)	0.000048775	4.607053618 Hartree
160	RY(11)C5 s(13.40%)p3.95(52.94%)d2.51(33.66%)	0.000036116	3.860243740 Hartree
161	RY(12)C5 s(6.73%)p7.85(52.85%)d6.01(40.43%)	0.000023030	2.264059729 Hartree
162	RY(13)C5 s(4.52%)p11.87(53.73%)d9.23(41.75%)	0.000023436	1.869019268 Hartree
163	RY(14)C5 s(33.61%)p0.35(11.79%)d1.62(54.60%)	0.000017106	3.814802780 Hartree
164	RY(15)C5 s(11.08%)p3.26(36.11%)d4.76(52.81%)	0.000008691	3.402890463 Hartree
165	RY(16)C5 s(6.40%)p5.50(35.15%)d9.14(58.45%)	0.000004667	4.175945495 Hartree
166	RY(17)C5 s(6.79%)p7.34(49.88%)d6.38(43.33%)	0.000002673	2.584581073 Hartree
167	RY(18)C5 s(7.75%)p6.06(46.95%)d5.85(45.30%)	0.000003593	3.037019569 Hartree
168	RY(19)C5 s(46.15%)p0.23(10.51%)d0.94(43.34%)	0.000001110	9.036466368 Hartree
169	RY(20)C5 s(0.01%)p1.00(9.30%)d9.75(90.69%)	0.000000000	3.242492879 Hartree
170	RY(21)C5 s(0.76%)p99.99(78.65%)d27.21(20.59%)	0.000000098	2.382278151 Hartree
171	RY(22)C5 s(22.55%)p0.77(17.37%)d2.67(60.08%)	0.000000276	7.130791470 Hartree
172	RY(1)C6 s(0.19%)p99.99(88.38%)d60.18(11.43%)	0.005732595	1.521077561 Hartree
173	RY(2)C6 s(0.17%)p99.99(89.58%)d61.20(10.26%)	0.001729844	0.955933211 Hartree
174	RY(3)C6 s(0.17%)p99.99(73.54%)d99.99(26.28%)	0.001055587	0.553030621 Hartree
175	RY(4)C6 s(0.06%)p99.99(10.70%)d99.99(89.24%)	0.000779386	1.838899414 Hartree
176	RY(5)C6 s(11.23%)p1.63(18.27%)d6.28(70.50%)	0.000403419	2.909241471 Hartree
177	RY(6)C6 s(10.25%)p3.71(38.04%)d5.04(51.71%)	0.000280404	3.287076963 Hartree
178	RY(7)C6 s(1.30%)p69.02(89.66%)d6.96(9.04%)	0.000198901	1.376116044 Hartree
179	RY(8)C6 s(16.17%)p0.43(6.93%)d4.76(76.90%)	0.000122081	4.655383879 Hartree
180	RY(9)C6 s(2.69%)p11.45(30.81%)d24.70(66.50%)	0.000074229	1.555000833 Hartree
181	RY(10)C6 s(11.00%)p3.78(41.52%)d4.32(47.48%)	0.000060675	3.153263999 Hartree
182	RY(11)C6 s(29.94%)p1.07(32.05%)d1.27(38.02%)	0.000041662	2.813021202 Hartree
183	RY(12)C6 s(55.18%)p0.35(19.32%)d0.46(25.49%)	0.000020998	7.627701338 Hartree
184	RY(13)C6 s(34.95%)p1.06(36.94%)d0.80(28.11%)	0.000011193	4.477606014 Hartree
185	RY(14)C6 s(18.08%)p2.08(37.69%)d2.45(44.23%)	0.000005607	2.171871197 Hartree
186	RY(15)C6 s(5.71%)p7.48(42.72%)d9.03(51.56%)	0.000005139	1.927018549 Hartree
187	RY(16)C6 s(12.68%)p1.81(22.90%)d5.08(64.42%)	0.000001694	3.280694661 Hartree
188	RY(17)C6 s(18.72%)p2.37(44.37%)d1.97(36.91%)	0.000002089	3.215532741 Hartree
189	RY(18)C6 s(4.30%)p13.96(60.06%)d8.29(35.64%)	0.000000416	2.321747875 Hartree
190	RY(19)C6 s(0.35%)p44.92(15.78%)d99.99(83.86%)	0.000000005	3.063281063 Hartree
191	RY(20)C6 s(3.77%)p11.73(44.21%)d13.80(52.02%)	0.000000037	2.900630459 Hartree
192	RY(21)C6 s(11.52%)p3.47(40.02%)d4.21(48.46%)	0.000000146	3.578475869 Hartree
193	RY(22)C6 s(51.75%)p0.32(16.64%)d0.61(31.61%)	0.000000926	2.445975700 Hartree
194	RY(1)C7 s(2.36%)p37.34(88.22%)d3.99(9.42%)	0.007414141	1.375263695 Hartree
195	RY(2)C7 s(1.29%)p60.76(78.34%)d15.80(20.37%)	0.003498209	1.569726268 Hartree
196	RY(3)C7 s(13.12%)p4.85(63.66%)d1.77(23.22%)	0.000783348	0.876782046 Hartree
197	RY(4)C7 s(19.98%)p1.91(38.08%)d2.10(41.94%)	0.000741225	1.504498755 Hartree
198	RY(5)C7 s(23.14%)p0.30(6.89%)d3.02(69.97%)	0.000682200	1.758217577 Hartree
199	RY(6)C7 s(12.05%)p3.70(44.65%)d3.59(43.30%)	0.000465584	3.756724255 Hartree
200	RY(7)C7 s(21.02%)p0.64(13.48%)d3.12(65.49%)	0.000420746	3.183349109 Hartree
201	RY(8)C7 s(1.14%)p10.21(11.62%)d76.60(87.24%)	0.000290363	1.677723967 Hartree
202	RY(9)C7 s(19.86%)p2.39(47.42%)d1.65(32.72%)	0.000228348	2.923704091 Hartree
203	RY(10)C7 s(4.22%)p15.61(65.86%)d7.09(29.92%)	0.000177335	2.378917371 Hartree
204	RY(11)C7 s(12.07%)p2.04(24.58%)d5.25(63.34%)	0.000096080	3.216094991 Hartree
205	RY(12)C7 s(5.10%)p9.57(48.81%)d9.04(46.09%)	0.000078795	3.676647681 Hartree
206	RY(13)C7 s(24.20%)p1.44(34.74%)d1.70(41.06%)	0.000026120	3.266946469 Hartree
207	RY(14)C7 s(3.60%)p4.12(14.82%)d22.68(81.59%)	0.000016607	2.898556245 Hartree
208	RY(15)C7 s(11.00%)p2.43(26.69%)d5.67(62.32%)	0.000009837	3.165881847 Hartree
209	RY(16)C7 s(7.31%)p10.29(75.21%)d2.39(17.48%)	0.000005652	1.557389138 Hartree
210	RY(17)C7 s(24.64%)p1.56(38.35%)d1.50(37.01%)	0.000003111	3.101541317 Hartree
211	RY(18)C7 s(12.45%)p3.04(37.90%)d3.99(49.65%)	0.000000931	4.267873729 Hartree
212	RY(19)C7 s(41.58%)p0.08(3.51%)d1.32(54.90%)	0.000001626	9.603170863 Hartree
213	RY(20)C7 s(2.48%)p5.35(13.25%)d33.99(84.27%)	0.000000146	3.119882223 Hartree
214	RY(21)C7 s(0.02%)p99.99(90.99%)d99.99(8.99%)	0.000000018	2.902928161 Hartree
215	RY(22)C7 s(37.49%)p0.88(33.02%)d0.79(29.48%)	0.000000535	6.516058912 Hartree
216	RY(1)C8 s(0.18%)p99.99(89.28%)d57.78(10.54%)	0.005063583	1.616720143 Hartree
217	RY(2)C8 s(1.41%)p65.82(92.82%)d4.09(5.77%)	0.003969258	0.998167053 Hartree
218	RY(3)C8 s(0.72%)p99.99(83.57%)d21.68(15.70%)	0.001101994	0.867113511 Hartree
219	RY(4)C8 s(44.69%)p0.35(15.83%)d0.88(39.48%)	0.000544967	4.311244427 Hartree
220	RY(5)C8 s(3.08%)p6.64(20.47%)d24.79(76.44%)	0.000458393	1.764575277 Hartree
221	RY(6)C8 s(0.79%)p63.13(49.78%)d62.68(49.43%)	0.000366009	2.926673014 Hartree
222	RY(7)C8 s(1.42%)p24.42(34.78%)d44.80(63.80%)	0.000220240	2.865940589 Hartree
223	RY(8)C8 s(1.92%)p14.33(27.58%)d36.63(70.49%)	0.000193110	2.192662767 Hartree
224	RY(9)C8 s(14.27%)p2.82(40.24%)d3.19(45.49%)	0.000169199	2.288434167 Hartree
225	RY(10)C8 s(14.62%)p1.46(21.30%)d4.38(64.08%)	0.000079803	1.555922799 Hartree
226	RY(11)C8 s(1.06%)p77.65(82.61%)d15.35(16.33%)	0.000063841	3.732081460 Hartree
227	RY(12)C8 s(13.60%)p4.46(60.59%)d1.90(25.81%)	0.000045246	1.326026601 Hartree
228	RY(13)C8 s(8.73%)p6.15(53.65%)d4.31(37.62%)	0.000030086	2.562940171 Hartree
229	RY(14)C8 s(1.70%)p17.92(30.42%)d39.97(67.88%)	0.000022377	1.530126715 Hartree
230	RY(15)C8 s(1.53%)p17.74(27.17%)d46.54(71.29%)	0.000009942	3.261445029 Hartree
231	RY(16)C8 s(1.08%)p54.96(59.34%)d36.66(39.58%)	0.000005171	2.322690453 Hartree
232	RY(17)C8 s(73.12%)p0.05(3.74%)d0.32(23.14%)	0.000002724	13.366166005 Hartree
233	RY(18)C8 s(7.11%)p3.53(25.07%)d9.54(67.82%)	0.000003665	4.740631601 Hartree
234	RY(19)C8 s(0.01%)p99.99(73.49%)d99.99(26.50%)	0.000000054	2.165555633 Hartree
235	RY(20)C8 s(0.08%)p48.01(3.69%)d99.99(96.23%)	0.000000259	3.252270215 Hartree
236	RY(21)C8 s(9.18%)p0.51(4.70%)d9.38(86.12%)	0.000000419	5.332261267 Hartree
237	RY(1)H9 s(99.11%)p0.01(0.89%)	0.001502660	1.244957124 Hartree
238	RY(2)H9 s(63.12%)p0.58(36.88%)	0.000323797	2.777701768 Hartree
239	RY(3)H9 s(0.01%)p1.00(99.99%)	0.000083860	1.879711171 Hartree
240	RY(4)H9 s(2.76%)p35.28(97.24%)	0.000061305	2.350919401 Hartree
241	RY(5)H9 s(35.07%)p1.85(64.93%)	0.000036671	2.268141926 Hartree
242	RY(1)C10 s(18.17%)p4.49(81.49%)d0.02(0.34%)	0.011245212	1.158179764 Hartree
243	RY(2)C10 s(33.19%)p0.46(15.41%)d1.55(51.40%)	0.004246347	1.932688696 Hartree
244	RY(3)C10 s(4.68%)p15.24(71.32%)d5.13(24.00%)	0.001899194	1.397597734 Hartree
245	RY(4)C10 s(0.01%)p71.82(0.81%)d99.99(99.18%)	0.001578803	1.611342393 Hartree
246	RY(5)C10 s(5.85%)p5.53(32.39%)d10.55(61.76%)	0.000302352	3.513609460 Hartree
247	RY(6)C10 s(0.63%)p99.99(83.63%)d24.89(15.73%)	0.000284208	0.675918251 Hartree
248	RY(7)C10 s(0.50%)p15.06(7.54%)d99.99(91.96%)	0.000234790	1.853257865 Hartree
249	RY(8)C10 s(27.99%)p1.25(34.90%)d1.33(37.11%)	0.000171615	1.288419229 Hartree
250	RY(9)C10 s(3.28%)p5.00(16.41%)d24.47(80.31%)	0.000038353	1.193419198 Hartree
251	RY(10)C10 s(43.91%)p0.60(26.40%)d0.68(29.69%)	0.000028360	3.501697831 Hartree
252	RY(11)C10 s(43.28%)p0.99(42.90%)d0.32(13.83%)	0.000009796	10.959560379 Hartree
253	RY(12)C10 s(12.32%)p2.66(32.78%)d4.46(54.90%)	0.000006251	3.369750409 Hartree
254	RY(13)C10 s(32.96%)p1.26(41.43%)d0.78(25.61%)	0.000004865	1.466508060 Hartree
255	RY(14)C10 s(19.13%)p3.37(64.53%)d0.85(16.34%)	0.000003765	1.140613920 Hartree
256	RY(15)C10 s(1.32%)p27.31(35.91%)d47.73(62.77%)	0.000002747	3.420063812 Hartree
257	RY(16)C10 s(3.94%)p22.37(88.09%)d2.02(7.97%)	0.000002167	2.729488671 Hartree
258	RY(17)C10 s(0.12%)p99.99(49.15%)d99.99(50.73%)	0.000000120	2.819555913 Hartree
259	RY(18)C10 s(0.01%)p1.00(2.83%)d34.38(97.16%)	0.000000001	3.170569909 Hartree
260	RY(19)C10 s(0.27%)p99.99(49.78%)d99.99(49.94%)	0.000000028	2.860926255 Hartree
261	RY(20)C10 s(20.02%)p2.53(50.63%)d1.47(29.34%)	0.000000765	4.118222214 Hartree
262	RY(21)C10 s(21.68%)p2.08(45.01%)d1.54(33.31%)	0.000000421	3.782993074 Hartree
263	RY(22)C10 s(6.51%)p4.21(27.36%)d10.16(66.13%)	0.000000053	2.919996271 Hartree
264	RY(1)O11 s(0.02%)p99.99(98.47%)d81.41(1.51%)	0.003769830	0.910764983 Hartree
265	RY(2)O11 s(0.01%)p99.99(97.76%)d99.99(2.22%)	0.000911324	0.555029249 Hartree
266	RY(3)O11 s(28.69%)p2.43(69.64%)d0.06(1.67%)	0.000402622	1.186181308 Hartree
267	RY(4)O11 s(18.41%)p1.07(19.73%)d3.36(61.86%)	0.000084219	2.786769474 Hartree
268	RY(5)O11 s(37.79%)p0.55(20.95%)d1.09(41.26%)	0.000025034	2.683625339 Hartree
269	RY(6)O11 s(0.46%)p99.99(46.57%)d99.99(52.97%)	0.000014150	1.386062209 Hartree
270	RY(7)O11 s(3.65%)p13.65(49.82%)d12.74(46.53%)	0.000013651	2.041714799 Hartree
271	RY(8)O11 s(34.66%)p1.55(53.83%)d0.33(11.52%)	0.000005424	2.591433986 Hartree
272	RY(9)O11 s(36.95%)p1.42(52.52%)d0.28(10.53%)	0.000003293	3.221402393 Hartree
273	RY(10)O11 s(2.53%)p21.26(53.72%)d17.32(43.76%)	0.000002867	1.493290269 Hartree
274	RY(11)O11 s(25.56%)p1.97(50.35%)d0.94(24.09%)	0.000001538	2.697258372 Hartree
275	RY(12)O11 s(66.28%)p0.12(7.70%)d0.39(26.02%)	0.000000087	34.633523379 Hartree
276	RY(13)O11 s(0.15%)p99.99(81.03%)d99.99(18.82%)	0.000000015	5.090007417 Hartree
277	RY(14)O11 s(8.66%)p2.24(19.36%)d8.31(71.98%)	0.000000120	9.035443002 Hartree
278	RY(15)O11 s(4.62%)p13.39(61.80%)d7.27(33.58%)	0.000000944	2.391668604 Hartree
279	RY(16)O11 s(0.03%)p9.32(0.26%)d99.99(99.71%)	0.000000000	6.118529976 Hartree
280	RY(17)O11 s(0.58%)p27.74(15.96%)d99.99(83.46%)	0.000000032	3.375488965 Hartree
281	RY(18)O11 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.000000000	6.711438935 Hartree
282	RY(19)O11 s(18.37%)p2.91(53.39%)d1.54(28.25%)	0.000000223	10.391810070 Hartree
283	RY(20)O11 s(2.63%)p4.46(11.73%)d32.59(85.64%)	0.000000018	7.473213924 Hartree
284	RY(21)O11 s(6.48%)p5.09(33.01%)d9.34(60.51%)	0.000000650	3.317494012 Hartree
285	RY(22)O11 s(3.50%)p0.86(3.00%)d26.71(93.50%)	0.000000002	8.345561210 Hartree
286	RY(1)H12 s(97.81%)p0.02(2.19%)	0.001924733	0.645919780 Hartree
287	RY(2)H12 s(22.09%)p3.53(77.91%)	0.000157361	2.708852256 Hartree
288	RY(3)H12 s(70.77%)p0.41(29.23%)	0.000052524	2.250908909 Hartree
289	RY(4)H12 s(0.00%)p1.00(100.00%)	0.000032513	1.790362224 Hartree
290	RY(5)H12 s(9.40%)p9.63(90.60%)	0.000030704	2.192780076 Hartree
291	RY(1)H13 s(98.95%)p0.01(1.05%)	0.000767571	1.017348140 Hartree
292	RY(2)H13 s(68.75%)p0.45(31.25%)	0.000285408	2.694358457 Hartree
293	RY(3)H13 s(0.00%)p1.00(100.00%)	0.000090594	1.838250494 Hartree
294	RY(4)H13 s(3.51%)p27.45(96.49%)	0.000052369	2.271840593 Hartree
295	RY(5)H13 s(28.85%)p2.47(71.15%)	0.000026950	2.235598029 Hartree
296	RY(1)H14 s(95.88%)p0.04(4.12%)	0.001087381	0.889468230 Hartree
297	RY(2)H14 s(64.48%)p0.55(35.52%)	0.000235981	2.662717708 Hartree
298	RY(3)H14 s(0.01%)p1.00(99.99%)	0.000095607	1.857557176 Hartree
299	RY(4)H14 s(0.31%)p99.99(99.69%)	0.000051341	2.328740003 Hartree
300	RY(5)H14 s(39.40%)p1.54(60.60%)	0.000032695	2.210980408 Hartree
301	RY(1)O15 s(0.67%)p99.99(97.55%)d2.65(1.78%)	0.002939649	0.805247597 Hartree
302	RY(2)O15 s(11.72%)p7.24(84.89%)d0.29(3.40%)	0.001955934	0.884196250 Hartree
303	RY(3)O15 s(1.74%)p43.99(76.47%)d12.54(21.79%)	0.000616774	1.245627106 Hartree
304	RY(4)O15 s(8.66%)p9.96(86.32%)d0.58(5.02%)	0.000398067	1.225036564 Hartree
305	RY(5)O15 s(14.32%)p5.46(78.18%)d0.52(7.50%)	0.000318690	1.872791270 Hartree
306	RY(6)O15 s(5.42%)p9.20(49.90%)d8.24(44.68%)	0.000237197	1.803526977 Hartree
307	RY(7)O15 s(16.20%)p0.12(2.00%)d5.05(81.80%)	0.000151683	2.676334876 Hartree
308	RY(8)O15 s(44.50%)p0.37(16.63%)d0.87(38.87%)	0.000051824	2.149719321 Hartree
309	RY(9)O15 s(15.68%)p1.43(22.44%)d3.95(61.88%)	0.000042274	2.502655086 Hartree
310	RY(10)O15 s(18.51%)p0.65(12.06%)d3.75(69.43%)	0.000032256	2.313003817 Hartree
311	RY(11)O15 s(17.59%)p1.11(19.56%)d3.57(62.85%)	0.000021608	2.340669036 Hartree
312	RY(12)O15 s(3.10%)p12.71(39.36%)d18.58(57.54%)	0.000009869	1.526754334 Hartree
313	RY(13)O15 s(12.77%)p2.52(32.23%)d4.31(55.00%)	0.000007761	3.504832514 Hartree
314	RY(14)O15 s(3.72%)p10.64(39.61%)d15.22(56.67%)	0.000003985	5.152531803 Hartree
315	RY(15)O15 s(7.91%)p8.87(70.13%)d2.78(21.97%)	0.000001993	5.264460933 Hartree
316	RY(16)O15 s(3.44%)p19.45(66.95%)d8.60(29.60%)	0.000000009	7.011812822 Hartree
317	RY(17)O15 s(62.74%)p0.31(19.28%)d0.29(17.98%)	0.000000004	32.971297063 Hartree
318	RY(18)O15 s(4.89%)p5.71(27.91%)d13.74(67.20%)	0.000000407	5.652579459 Hartree
319	RY(19)O15 s(7.61%)p4.44(33.79%)d7.70(58.59%)	0.000001248	6.111304245 Hartree
320	RY(20)O15 s(4.82%)p2.26(10.92%)d17.47(84.26%)	0.000000146	6.217255986 Hartree
321	RY(21)O15 s(0.18%)p10.15(1.87%)d99.99(97.95%)	0.000000003	6.805922334 Hartree
322	RY(22)O15 s(33.82%)p0.38(12.83%)d1.58(53.35%)	0.000000045	19.502528551 Hartree
323	RY(1)H16 s(94.96%)p0.05(5.04%)	0.001188324	0.820029179 Hartree
324	RY(2)H16 s(5.26%)p18.01(94.74%)	0.000115616	2.409022146 Hartree
325	RY(3)H16 s(98.47%)p0.02(1.53%)	0.000066924	2.312390425 Hartree
326	RY(4)H16 s(0.01%)p99.99(99.99%)	0.000052342	1.974345152 Hartree
327	RY(5)H16 s(1.40%)p70.40(98.60%)	0.000018241	2.062296760 Hartree
328	RY(1)H17 s(96.96%)p0.03(3.04%)	0.000592102	0.678823739 Hartree
329	RY(2)H17 s(10.23%)p8.77(89.77%)	0.000105528	2.449459950 Hartree
330	RY(3)H17 s(91.16%)p0.10(8.84%)	0.000043426	2.466599247 Hartree
331	RY(4)H17 s(0.05%)p99.99(99.95%)	0.000027803	2.000840538 Hartree
332	RY(5)H17 s(1.69%)p58.07(98.31%)	0.000008508	2.078649135 Hartree
333			********** Hartree

Natural Bond Orbitals

Display Range		- / 333
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	292	1.999992044	-10.675068922 Hartree
2	CR(1)O2	293	1.999996657	-19.684470576 Hartree
3	CR(1)C3	294	1.999991889	-10.621652365 Hartree
4	CR(1)C4	295	1.999991935	-10.627627594 Hartree
5	CR(1)C5	296	1.999992677	-10.566429026 Hartree
6	CR(1)C6	297	1.999993098	-10.568269913 Hartree
7	CR(1)C7	298	1.999993545	-10.561809431 Hartree
8	CR(1)C8	299	1.999992101	-10.564002882 Hartree
9	CR(1)C10	300	1.999992729	-10.630262199 Hartree
10	CR(1)O11	301	1.999997259	-19.622862284 Hartree
11	CR(1)O15	302	1.999996649	-19.689110575 Hartree
12	LP(1)O2	303	1.964634920	-0.630242224 Hartree
13	LP(2)O2	304	1.871445433	-0.419639000 Hartree
14	LP(1)O11	305	1.985443033	-0.665283719 Hartree
15	LP(2)O11	306	1.887545556	-0.350311971 Hartree
16	LP(1)O15	307	1.965647890	-0.632939810 Hartree
17	LP(2)O15	308	1.859836371	-0.422515306 Hartree
18	BD(1)C1-O2	309, 310	1.988454607	-0.846708082 Hartree
19	BD(1)C1-O15	311, 312	1.987763563	-0.844212132 Hartree
20	BD(1)C1-H16	313, 314	1.992633581	-0.612074056 Hartree
21	BD(1)C1-H17	315, 316	1.990729865	-0.616045765 Hartree
22	BD(1)O2-C3	317, 318	1.986267783	-0.903908903 Hartree
23	BD(1)C3-C4	319, 320	1.974738000	-0.718410068 Hartree
24	BD(1)C3-C8	321, 322	1.973636252	-0.718523173 Hartree
25	BD(2)C3-C8	323, 324	1.700371007	-0.329093919 Hartree
26	BD(1)C4-C5	325, 326	1.974953019	-0.720989374 Hartree
27	BD(2)C4-C5	327, 328	1.684397760	-0.330088075 Hartree
28	BD(1)C4-O15	329, 330	1.987159329	-0.915488675 Hartree
29	BD(1)C5-C6	331, 332	1.971800025	-0.684015978 Hartree
30	BD(1)C5-H14	333, 334	1.980223327	-0.578154898 Hartree
31	BD(1)C6-C7	335, 336	1.975426587	-0.690669333 Hartree
32	BD(2)C6-C7	337, 338	1.692782786	-0.314050565 Hartree
33	BD(1)C6-H13	339, 340	1.978879754	-0.571481380 Hartree
34	BD(1)C7-C8	341, 342	1.965692715	-0.672866331 Hartree
35	BD(1)C7-C10	343, 344	1.980523776	-0.666252053 Hartree
36	BD(1)C8-H9	345, 346	1.977971694	-0.567679864 Hartree
37	BD(1)C10-O11	347, 348	1.995452380	-1.027487753 Hartree
38	BD(2)C10-O11	349, 350	1.983484343	-0.457150685 Hartree
39	BD(1)C10-H12	351, 352	1.987038778	-0.583999296 Hartree
40	BD*(1)C1-O2		0.025999951	0.311812887 Hartree
41	BD*(1)C1-O15		0.028274596	0.302677596 Hartree
42	BD*(1)C1-H16		0.035081572	0.415178605 Hartree
43	BD*(1)C1-H17		0.023461074	0.423600251 Hartree
44	BD*(1)O2-C3		0.027606391	0.405226135 Hartree
45	BD*(1)C3-C4		0.039911238	0.586662834 Hartree
46	BD*(1)C3-C8		0.019829876	0.634023582 Hartree
47	BD*(2)C3-C8		0.312717843	0.051293309 Hartree
48	BD*(1)C4-C5		0.020940558	0.624252910 Hartree
49	BD*(2)C4-C5		0.348207886	0.040630883 Hartree
50	BD*(1)C4-O15		0.025941383	0.410832463 Hartree
51	BD*(1)C5-C6		0.011741294	0.600451613 Hartree
52	BD*(1)C5-H14		0.013452369	0.475272507 Hartree
53	BD*(1)C6-C7		0.020072767	0.625565109 Hartree
54	BD*(2)C6-C7		0.364068035	0.047480407 Hartree
55	BD*(1)C6-H13		0.014459288	0.484441900 Hartree
56	BD*(1)C7-C8		0.022879197	0.587903687 Hartree
57	BD*(1)C7-C10		0.058497839	0.498631975 Hartree
58	BD*(1)C8-H9		0.014487543	0.492705326 Hartree
59	BD*(1)C10-O11		0.002858779	0.694841214 Hartree
60	BD*(2)C10-O11		0.101788035	0.062129657 Hartree
61	BD*(1)C10-H12		0.062447739	0.412100109 Hartree
62	RY(1)C1	353	0.005151415	1.133309546 Hartree
63	RY(2)C1	354	0.002417089	1.549794196 Hartree
64	RY(3)C1	355	0.001505472	2.071472215 Hartree
65	RY(4)C1	356	0.001163259	1.611536511 Hartree
66	RY(5)C1	357	0.000955773	1.386945204 Hartree
67	RY(6)C1	358	0.000554775	6.704781107 Hartree
68	RY(7)C1	359	0.000474053	1.738639940 Hartree
69	RY(8)C1	360	0.000323531	1.633446126 Hartree
70	RY(9)C1	361	0.000029761	4.108957819 Hartree
71	RY(10)C1	362	0.000021399	5.919557214 Hartree
72	RY(11)C1	363	0.000020279	2.717060409 Hartree
73	RY(12)C1	364	0.000008976	7.250637355 Hartree
74	RY(13)C1	365	0.000005740	1.736007747 Hartree
75	RY(14)C1	366	0.000003167	2.005156206 Hartree
76	RY(15)C1	367	0.000003529	2.040694994 Hartree
77	RY(16)C1	368	0.000001830	2.259717212 Hartree
78	RY(17)C1	369	0.000001422	1.334334813 Hartree
79	RY(18)C1	370	0.000000014	2.587125508 Hartree
80	RY(19)C1	371	0.000000108	2.401410427 Hartree
81	RY(20)C1	372	0.000000236	4.121698571 Hartree
82	RY(21)C1	373	0.000000348	1.434825838 Hartree
83	RY(22)C1	374	0.000000715	2.537454635 Hartree
84	RY(1)O2	375	0.003246924	0.800519644 Hartree
85	RY(2)O2	376	0.002265549	0.918394590 Hartree
86	RY(3)O2	377	0.000696152	0.904662971 Hartree
87	RY(4)O2	378	0.000472992	1.504754547 Hartree
88	RY(5)O2	379	0.000328233	1.854339659 Hartree
89	RY(6)O2	380	0.000220360	1.855145919 Hartree
90	RY(7)O2	381	0.000144766	2.629066578 Hartree
91	RY(8)O2	382	0.000062863	1.826697997 Hartree
92	RY(9)O2	383	0.000053997	2.936509156 Hartree
93	RY(10)O2	384	0.000033289	2.075215990 Hartree
94	RY(11)O2	385	0.000019801	2.477922332 Hartree
95	RY(12)O2	386	0.000009482	3.829456495 Hartree
96	RY(13)O2	387	0.000007788	1.626932258 Hartree
97	RY(14)O2	388	0.000003740	5.202582088 Hartree
98	RY(15)O2	389	0.000002420	5.345683516 Hartree
99	RY(16)O2	390	0.000000006	11.496916646 Hartree
100	RY(17)O2	391	0.000000005	33.225323506 Hartree
101	RY(18)O2	392	0.000000830	5.750900051 Hartree
102	RY(19)O2	393	0.000001206	4.865737782 Hartree
103	RY(20)O2	394	0.000000001	8.855698254 Hartree
104	RY(21)O2	395	0.000000057	11.722119009 Hartree
105	RY(22)O2	396	0.000000103	7.599986676 Hartree
106	RY(1)C3	397	0.004609737	1.385674753 Hartree
107	RY(2)C3	398	0.003185293	2.404585639 Hartree
108	RY(3)C3	399	0.002305093	1.816400060 Hartree
109	RY(4)C3	400	0.002023787	1.797324793 Hartree
110	RY(5)C3	401	0.000690204	2.029644740 Hartree
111	RY(6)C3	402	0.000617584	2.408450635 Hartree
112	RY(7)C3	403	0.000520393	3.123108971 Hartree
113	RY(8)C3	404	0.000348846	2.064124252 Hartree
114	RY(9)C3	405	0.000345490	2.050425102 Hartree
115	RY(10)C3	406	0.000188729	2.824978151 Hartree
116	RY(11)C3	407	0.000141025	2.727061120 Hartree
117	RY(12)C3	408	0.000082487	5.097605526 Hartree
118	RY(13)C3	409	0.000050244	3.505899312 Hartree
119	RY(14)C3	410	0.000038956	2.819226042 Hartree
120	RY(15)C3	411	0.000027845	2.089355815 Hartree
121	RY(16)C3	412	0.000022127	2.537227191 Hartree
122	RY(17)C3	413	0.000013741	2.910264884 Hartree
123	RY(18)C3	414	0.000005658	5.614092735 Hartree
124	RY(19)C3	415	0.000003094	3.568985196 Hartree
125	RY(20)C3	416	0.000000433	2.747742466 Hartree
126	RY(21)C3	417	0.000001236	3.629897498 Hartree
127	RY(22)C3	418	0.000000020	2.864812534 Hartree
128	RY(1)C4	419	0.005013814	1.238551034 Hartree
129	RY(2)C4	420	0.003463802	2.301223887 Hartree
130	RY(3)C4	421	0.002327507	1.758089412 Hartree
131	RY(4)C4	422	0.001944283	2.302681361 Hartree
132	RY(5)C4	423	0.000748838	2.030947160 Hartree
133	RY(6)C4	424	0.000652852	2.523196367 Hartree
134	RY(7)C4	425	0.000482803	2.247966575 Hartree
135	RY(8)C4	426	0.000405234	1.801056735 Hartree
136	RY(9)C4	427	0.000346215	4.268046736 Hartree
137	RY(10)C4	428	0.000176266	2.380889800 Hartree
138	RY(11)C4	429	0.000104906	3.610918136 Hartree
139	RY(12)C4	430	0.000062655	4.787665220 Hartree
140	RY(13)C4	431	0.000054456	3.019135457 Hartree
141	RY(14)C4	432	0.000031268	2.506478512 Hartree
142	RY(15)C4	433	0.000026659	2.617357197 Hartree
143	RY(16)C4	434	0.000012249	1.519441352 Hartree
144	RY(17)C4	435	0.000005783	3.241920403 Hartree
145	RY(18)C4	436	0.000003918	2.485576181 Hartree
146	RY(19)C4	437	0.000002328	3.401012536 Hartree
147	RY(20)C4	438	0.000000018	2.808100438 Hartree
148	RY(21)C4	439	0.000000580	2.719212947 Hartree
149	RY(22)C4	440	0.000001388	3.750886445 Hartree
150	RY(1)C5	441	0.005067617	1.516281155 Hartree
151	RY(2)C5	442	0.002009916	1.094342881 Hartree
152	RY(3)C5	443	0.000966782	0.602557378 Hartree
153	RY(4)C5	444	0.000666256	1.925347703 Hartree
154	RY(5)C5	445	0.000475625	2.793504736 Hartree
155	RY(6)C5	446	0.000247781	5.138525988 Hartree
156	RY(7)C5	447	0.000183166	2.717269083 Hartree
157	RY(8)C5	448	0.000166761	2.009256150 Hartree
158	RY(9)C5	449	0.000094559	2.438101336 Hartree
159	RY(10)C5	450	0.000048775	4.607053618 Hartree
160	RY(11)C5	451	0.000036116	3.860243740 Hartree
161	RY(12)C5	452	0.000023030	2.264059729 Hartree
162	RY(13)C5	453	0.000023436	1.869019268 Hartree
163	RY(14)C5	454	0.000017106	3.814802780 Hartree
164	RY(15)C5	455	0.000008691	3.402890463 Hartree
165	RY(16)C5	456	0.000004667	4.175945495 Hartree
166	RY(17)C5	457	0.000002673	2.584581073 Hartree
167	RY(18)C5	458	0.000003593	3.037019569 Hartree
168	RY(19)C5	459	0.000001110	9.036466368 Hartree
169	RY(20)C5	460	0.000000000	3.242492879 Hartree
170	RY(21)C5	461	0.000000098	2.382278151 Hartree
171	RY(22)C5	462	0.000000276	7.130791470 Hartree
172	RY(1)C6	463	0.005732595	1.521077561 Hartree
173	RY(2)C6	464	0.001729844	0.955933211 Hartree
174	RY(3)C6	465	0.001055587	0.553030621 Hartree
175	RY(4)C6	466	0.000779386	1.838899414 Hartree
176	RY(5)C6	467	0.000403419	2.909241471 Hartree
177	RY(6)C6	468	0.000280404	3.287076963 Hartree
178	RY(7)C6	469	0.000198901	1.376116044 Hartree
179	RY(8)C6	470	0.000122081	4.655383879 Hartree
180	RY(9)C6	471	0.000074229	1.555000833 Hartree
181	RY(10)C6	472	0.000060675	3.153263999 Hartree
182	RY(11)C6	473	0.000041662	2.813021202 Hartree
183	RY(12)C6	474	0.000020998	7.627701338 Hartree
184	RY(13)C6	475	0.000011193	4.477606014 Hartree
185	RY(14)C6	476	0.000005607	2.171871197 Hartree
186	RY(15)C6	477	0.000005139	1.927018549 Hartree
187	RY(16)C6	478	0.000001694	3.280694661 Hartree
188	RY(17)C6	479	0.000002089	3.215532741 Hartree
189	RY(18)C6	480	0.000000416	2.321747875 Hartree
190	RY(19)C6	481	0.000000005	3.063281063 Hartree
191	RY(20)C6	482	0.000000037	2.900630459 Hartree
192	RY(21)C6	483	0.000000145	3.578475869 Hartree
193	RY(22)C6	484	0.000000926	2.445975700 Hartree
194	RY(1)C7	485	0.007414141	1.375263695 Hartree
195	RY(2)C7	486	0.003498209	1.569726268 Hartree
196	RY(3)C7	487	0.000783348	0.876782046 Hartree
197	RY(4)C7	488	0.000741225	1.504498755 Hartree
198	RY(5)C7	489	0.000682200	1.758217577 Hartree
199	RY(6)C7	490	0.000465584	3.756724255 Hartree
200	RY(7)C7	491	0.000420746	3.183349109 Hartree
201	RY(8)C7	492	0.000290363	1.677723967 Hartree
202	RY(9)C7	493	0.000228348	2.923704091 Hartree
203	RY(10)C7	494	0.000177335	2.378917371 Hartree
204	RY(11)C7	495	0.000096080	3.216094991 Hartree
205	RY(12)C7	496	0.000078795	3.676647681 Hartree
206	RY(13)C7	497	0.000026120	3.266946469 Hartree
207	RY(14)C7	498	0.000016607	2.898556245 Hartree
208	RY(15)C7	499	0.000009837	3.165881847 Hartree
209	RY(16)C7	500	0.000005652	1.557389138 Hartree
210	RY(17)C7	501	0.000003111	3.101541317 Hartree
211	RY(18)C7	502	0.000000931	4.267873729 Hartree
212	RY(19)C7	503	0.000001626	9.603170863 Hartree
213	RY(20)C7	504	0.000000146	3.119882223 Hartree
214	RY(21)C7	505	0.000000018	2.902928161 Hartree
215	RY(22)C7	506	0.000000535	6.516058912 Hartree
216	RY(1)C8	507	0.005063583	1.616720143 Hartree
217	RY(2)C8	508	0.003969258	0.998167053 Hartree
218	RY(3)C8	509	0.001101994	0.867113511 Hartree
219	RY(4)C8	510	0.000544967	4.311244427 Hartree
220	RY(5)C8	511	0.000458393	1.764575277 Hartree
221	RY(6)C8	512	0.000366009	2.926673014 Hartree
222	RY(7)C8	513	0.000220240	2.865940589 Hartree
223	RY(8)C8	514	0.000193110	2.192662767 Hartree
224	RY(9)C8	515	0.000169199	2.288434167 Hartree
225	RY(10)C8	516	0.000079803	1.555922799 Hartree
226	RY(11)C8	517	0.000063841	3.732081460 Hartree
227	RY(12)C8	518	0.000045246	1.326026601 Hartree
228	RY(13)C8	519	0.000030086	2.562940171 Hartree
229	RY(14)C8	520	0.000022377	1.530126715 Hartree
230	RY(15)C8	521	0.000009942	3.261445029 Hartree
231	RY(16)C8	522	0.000005171	2.322690453 Hartree
232	RY(17)C8	523	0.000002724	13.366166005 Hartree
233	RY(18)C8	524	0.000003665	4.740631601 Hartree
234	RY(19)C8	525	0.000000054	2.165555633 Hartree
235	RY(20)C8	526	0.000000259	3.252270215 Hartree
236	RY(21)C8	527	0.000000419	5.332261267 Hartree
237	RY(1)H9	528	0.001502660	1.244957124 Hartree
238	RY(2)H9	529	0.000323797	2.777701768 Hartree
239	RY(3)H9	530	0.000083860	1.879711171 Hartree
240	RY(4)H9	531	0.000061305	2.350919401 Hartree
241	RY(5)H9	532	0.000036671	2.268141926 Hartree
242	RY(1)C10	533	0.011245212	1.158179764 Hartree
243	RY(2)C10	534	0.004246347	1.932688696 Hartree
244	RY(3)C10	535	0.001899194	1.397597734 Hartree
245	RY(4)C10	536	0.001578803	1.611342393 Hartree
246	RY(5)C10	537	0.000302352	3.513609460 Hartree
247	RY(6)C10	538	0.000284208	0.675918251 Hartree
248	RY(7)C10	539	0.000234790	1.853257865 Hartree
249	RY(8)C10	540	0.000171615	1.288419229 Hartree
250	RY(9)C10	541	0.000038353	1.193419198 Hartree
251	RY(10)C10	542	0.000028360	3.501697831 Hartree
252	RY(11)C10	543	0.000009796	10.959560379 Hartree
253	RY(12)C10	544	0.000006251	3.369750409 Hartree
254	RY(13)C10	545	0.000004865	1.466508060 Hartree
255	RY(14)C10	546	0.000003765	1.140613920 Hartree
256	RY(15)C10	547	0.000002747	3.420063812 Hartree
257	RY(16)C10	548	0.000002167	2.729488671 Hartree
258	RY(17)C10	549	0.000000120	2.819555913 Hartree
259	RY(18)C10	550	0.000000001	3.170569909 Hartree
260	RY(19)C10	551	0.000000028	2.860926255 Hartree
261	RY(20)C10	552	0.000000765	4.118222214 Hartree
262	RY(21)C10	553	0.000000421	3.782993074 Hartree
263	RY(22)C10	554	0.000000053	2.919996271 Hartree
264	RY(1)O11	555	0.003769830	0.910764983 Hartree
265	RY(2)O11	556	0.000911324	0.555029249 Hartree
266	RY(3)O11	557	0.000402622	1.186181308 Hartree
267	RY(4)O11	558	0.000084219	2.786769474 Hartree
268	RY(5)O11	559	0.000025034	2.683625339 Hartree
269	RY(6)O11	560	0.000014150	1.386062209 Hartree
270	RY(7)O11	561	0.000013651	2.041714799 Hartree
271	RY(8)O11	562	0.000005424	2.591433986 Hartree
272	RY(9)O11	563	0.000003293	3.221402393 Hartree
273	RY(10)O11	564	0.000002867	1.493290269 Hartree
274	RY(11)O11	565	0.000001538	2.697258372 Hartree
275	RY(12)O11	566	0.000000087	34.633523379 Hartree
276	RY(13)O11	567	0.000000015	5.090007417 Hartree
277	RY(14)O11	568	0.000000120	9.035443002 Hartree
278	RY(15)O11	569	0.000000944	2.391668604 Hartree
279	RY(16)O11	570	0.000000000	6.118529976 Hartree
280	RY(17)O11	571	0.000000032	3.375488965 Hartree
281	RY(18)O11	572	0.000000000	6.711438935 Hartree
282	RY(19)O11	573	0.000000223	10.391810070 Hartree
283	RY(20)O11	574	0.000000018	7.473213924 Hartree
284	RY(21)O11	575	0.000000650	3.317494012 Hartree
285	RY(22)O11	576	0.000000002	8.345561210 Hartree
286	RY(1)H12	577	0.001924733	0.645919780 Hartree
287	RY(2)H12	578	0.000157361	2.708852256 Hartree
288	RY(3)H12	579	0.000052524	2.250908909 Hartree
289	RY(4)H12	580	0.000032513	1.790362224 Hartree
290	RY(5)H12	581	0.000030704	2.192780076 Hartree
291	RY(1)H13	582	0.000767571	1.017348140 Hartree
292	RY(2)H13	583	0.000285408	2.694358457 Hartree
293	RY(3)H13	584	0.000090594	1.838250494 Hartree
294	RY(4)H13	585	0.000052369	2.271840593 Hartree
295	RY(5)H13	586	0.000026950	2.235598029 Hartree
296	RY(1)H14	587	0.001087381	0.889468230 Hartree
297	RY(2)H14	588	0.000235981	2.662717708 Hartree
298	RY(3)H14	589	0.000095607	1.857557176 Hartree
299	RY(4)H14	590	0.000051341	2.328740003 Hartree
300	RY(5)H14	591	0.000032695	2.210980408 Hartree
301	RY(1)O15	592	0.002939649	0.805247597 Hartree
302	RY(2)O15	593	0.001955934	0.884196250 Hartree
303	RY(3)O15	594	0.000616774	1.245627106 Hartree
304	RY(4)O15	595	0.000398067	1.225036564 Hartree
305	RY(5)O15	596	0.000318690	1.872791270 Hartree
306	RY(6)O15	597	0.000237197	1.803526977 Hartree
307	RY(7)O15	598	0.000151683	2.676334876 Hartree
308	RY(8)O15	599	0.000051824	2.149719321 Hartree
309	RY(9)O15	600	0.000042274	2.502655086 Hartree
310	RY(10)O15	601	0.000032256	2.313003817 Hartree
311	RY(11)O15	602	0.000021608	2.340669036 Hartree
312	RY(12)O15	603	0.000009869	1.526754334 Hartree
313	RY(13)O15	604	0.000007761	3.504832514 Hartree
314	RY(14)O15	605	0.000003985	5.152531803 Hartree
315	RY(15)O15	606	0.000001993	5.264460933 Hartree
316	RY(16)O15	607	0.000000009	7.011812822 Hartree
317	RY(17)O15	608	0.000000004	32.971297063 Hartree
318	RY(18)O15	609	0.000000407	5.652579459 Hartree
319	RY(19)O15	610	0.000001248	6.111304245 Hartree
320	RY(20)O15	611	0.000000146	6.217255986 Hartree
321	RY(21)O15	612	0.000000003	6.805922334 Hartree
322	RY(22)O15	613	0.000000045	19.502528551 Hartree
323	RY(1)H16	614	0.001188324	0.820029179 Hartree
324	RY(2)H16	615	0.000115616	2.409022146 Hartree
325	RY(3)H16	616	0.000066924	2.312390425 Hartree
326	RY(4)H16	617	0.000052342	1.974345152 Hartree
327	RY(5)H16	618	0.000018241	2.062296760 Hartree
328	RY(1)H17	619	0.000592102	0.678823739 Hartree
329	RY(2)H17	620	0.000105528	2.449459950 Hartree
330	RY(3)H17	621	0.000043426	2.466599247 Hartree
331	RY(4)H17	622	0.000027803	2.000840538 Hartree
332	RY(5)H17	623	0.000008508	2.078649135 Hartree
333		623		********** Hartree

Quote

YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859

WebMO Job Summary

124516: Piperonaldehyde, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote