WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₁₁H₁₂O₂
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-577.025698372 Hartree
Dipole Moment	2.1042 Debye
Server	batch (127021)
CPU time	2284.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8234304	0.09417950067
b	0.2729278	0.00910389147
c	0.2496439	0.00832722416

Partial Charges

Atom	Symbol	Charge
1	C	0.174694
2	O	-0.436359
3	C	0.407842
4	C	-0.203724
5	C	0.100878
6	C	0.732017
7	C	-0.012837
8	C	-0.196687
9	C	-0.061467
10	C	-0.444107
11	C	-0.365262
12	H	0.086135
13	H	0.087441
14	H	0.088955
15	H	0.088110
16	H	0.092470
17	H	0.126665
18	H	0.088933
19	O	-0.478242
20	C	-0.505447
21	H	0.126866
22	H	0.123128
23	H	0.123128
24	H	0.128435
25	H	0.128435

Molecular Orbitals

Display Range		- / 422
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.16584 Hartree
2	-	2	-19.10451 Hartree
3	-	2	-10.29723 Hartree
4	-	2	-10.22749 Hartree
5	-	2	-10.19830 Hartree
6	-	2	-10.19754 Hartree
7	-	2	-10.18850 Hartree
8	-	2	-10.18836 Hartree
9	-	2	-10.18825 Hartree
10	-	2	-10.18714 Hartree
11	-	2	-10.18639 Hartree
12	-	2	-10.18473 Hartree
13	-	2	-10.16973 Hartree
14	-	2	-1.10340 Hartree
15	-	2	-1.01644 Hartree
16	-	2	-0.87837 Hartree
17	-	2	-0.81726 Hartree
18	-	2	-0.78273 Hartree
19	-	2	-0.76412 Hartree
20	-	2	-0.75047 Hartree
21	-	2	-0.67469 Hartree
22	-	2	-0.63375 Hartree
23	-	2	-0.62156 Hartree
24	-	2	-0.58956 Hartree
25	-	2	-0.55889 Hartree
26	-	2	-0.53246 Hartree
27	-	2	-0.51473 Hartree
28	-	2	-0.49551 Hartree
29	-	2	-0.48069 Hartree
30	-	2	-0.47196 Hartree
31	-	2	-0.46013 Hartree
32	-	2	-0.44135 Hartree
33	-	2	-0.43695 Hartree
34	-	2	-0.42816 Hartree
35	-	2	-0.41122 Hartree
36	-	2	-0.39860 Hartree
37	-	2	-0.39313 Hartree
38	-	2	-0.39124 Hartree
39	-	2	-0.36838 Hartree
40	-	2	-0.36596 Hartree
41	-	2	-0.35658 Hartree
42	-	2	-0.35573 Hartree
43	-	2	-0.31744 Hartree
44	-	2	-0.30551 Hartree
45	-	2	-0.28052 Hartree
46	-	2	-0.27149 Hartree
47	-	2	-0.24541 Hartree
48	-	0	-0.07697 Hartree
49	-	0	-0.02694 Hartree
50	-	0	-0.00086 Hartree
51	-	0	0.00351 Hartree
52	-	0	0.00747 Hartree
53	-	0	0.01532 Hartree
54	-	0	0.02320 Hartree
55	-	0	0.03195 Hartree
56	-	0	0.03894 Hartree
57	-	0	0.03998 Hartree
58	-	0	0.04341 Hartree
59	-	0	0.05266 Hartree
60	-	0	0.05402 Hartree
61	-	0	0.06313 Hartree
62	-	0	0.06313 Hartree
63	-	0	0.06931 Hartree
64	-	0	0.07372 Hartree
65	-	0	0.07595 Hartree
66	-	0	0.08794 Hartree
67	-	0	0.08850 Hartree
68	-	0	0.09347 Hartree
69	-	0	0.09679 Hartree
70	-	0	0.10481 Hartree
71	-	0	0.11697 Hartree
72	-	0	0.12081 Hartree
73	-	0	0.12165 Hartree
74	-	0	0.13345 Hartree
75	-	0	0.13430 Hartree
76	-	0	0.14304 Hartree
77	-	0	0.14337 Hartree
78	-	0	0.14640 Hartree
79	-	0	0.15059 Hartree
80	-	0	0.15582 Hartree
81	-	0	0.15870 Hartree
82	-	0	0.16328 Hartree
83	-	0	0.16760 Hartree
84	-	0	0.17409 Hartree
85	-	0	0.17700 Hartree
86	-	0	0.18709 Hartree
87	-	0	0.19065 Hartree
88	-	0	0.19398 Hartree
89	-	0	0.19630 Hartree
90	-	0	0.19667 Hartree
91	-	0	0.20609 Hartree
92	-	0	0.20749 Hartree
93	-	0	0.20851 Hartree
94	-	0	0.21057 Hartree
95	-	0	0.21095 Hartree
96	-	0	0.22467 Hartree
97	-	0	0.22560 Hartree
98	-	0	0.23079 Hartree
99	-	0	0.23193 Hartree
100	-	0	0.23386 Hartree
101	-	0	0.24344 Hartree
102	-	0	0.24593 Hartree
103	-	0	0.25514 Hartree
104	-	0	0.25961 Hartree
105	-	0	0.27612 Hartree
106	-	0	0.28316 Hartree
107	-	0	0.28753 Hartree
108	-	0	0.28890 Hartree
109	-	0	0.29560 Hartree
110	-	0	0.29786 Hartree
111	-	0	0.30656 Hartree
112	-	0	0.31210 Hartree
113	-	0	0.31421 Hartree
114	-	0	0.31731 Hartree
115	-	0	0.32866 Hartree
116	-	0	0.33954 Hartree
117	-	0	0.34836 Hartree
118	-	0	0.35352 Hartree
119	-	0	0.36143 Hartree
120	-	0	0.36801 Hartree
121	-	0	0.38772 Hartree
122	-	0	0.39702 Hartree
123	-	0	0.39711 Hartree
124	-	0	0.42149 Hartree
125	-	0	0.45225 Hartree
126	-	0	0.45827 Hartree
127	-	0	0.45943 Hartree
128	-	0	0.46523 Hartree
129	-	0	0.48181 Hartree
130	-	0	0.48867 Hartree
131	-	0	0.49095 Hartree
132	-	0	0.49681 Hartree
133	-	0	0.50371 Hartree
134	-	0	0.51062 Hartree
135	-	0	0.51345 Hartree
136	-	0	0.52103 Hartree
137	-	0	0.52613 Hartree
138	-	0	0.52817 Hartree
139	-	0	0.53051 Hartree
140	-	0	0.53460 Hartree
141	-	0	0.54455 Hartree
142	-	0	0.55434 Hartree
143	-	0	0.55614 Hartree
144	-	0	0.56261 Hartree
145	-	0	0.56782 Hartree
146	-	0	0.58279 Hartree
147	-	0	0.59098 Hartree
148	-	0	0.59408 Hartree
149	-	0	0.60407 Hartree
150	-	0	0.60773 Hartree
151	-	0	0.62051 Hartree
152	-	0	0.62490 Hartree
153	-	0	0.62916 Hartree
154	-	0	0.63125 Hartree
155	-	0	0.63596 Hartree
156	-	0	0.64318 Hartree
157	-	0	0.65125 Hartree
158	-	0	0.65844 Hartree
159	-	0	0.67279 Hartree
160	-	0	0.67981 Hartree
161	-	0	0.69337 Hartree
162	-	0	0.69922 Hartree
163	-	0	0.70290 Hartree
164	-	0	0.70419 Hartree
165	-	0	0.71720 Hartree
166	-	0	0.72451 Hartree
167	-	0	0.72896 Hartree
168	-	0	0.74091 Hartree
169	-	0	0.75146 Hartree
170	-	0	0.75798 Hartree
171	-	0	0.75921 Hartree
172	-	0	0.77434 Hartree
173	-	0	0.78724 Hartree
174	-	0	0.79333 Hartree
175	-	0	0.79959 Hartree
176	-	0	0.80287 Hartree
177	-	0	0.81016 Hartree
178	-	0	0.82366 Hartree
179	-	0	0.82987 Hartree
180	-	0	0.83698 Hartree
181	-	0	0.84014 Hartree
182	-	0	0.84283 Hartree
183	-	0	0.85225 Hartree
184	-	0	0.85383 Hartree
185	-	0	0.86567 Hartree
186	-	0	0.89145 Hartree
187	-	0	0.90748 Hartree
188	-	0	0.90755 Hartree
189	-	0	0.93326 Hartree
190	-	0	0.93482 Hartree
191	-	0	0.94694 Hartree
192	-	0	0.95083 Hartree
193	-	0	0.97350 Hartree
194	-	0	0.99971 Hartree
195	-	0	1.01471 Hartree
196	-	0	1.02791 Hartree
197	-	0	1.04754 Hartree
198	-	0	1.07410 Hartree
199	-	0	1.08972 Hartree
200	-	0	1.09062 Hartree
201	-	0	1.10719 Hartree
202	-	0	1.10719 Hartree
203	-	0	1.12937 Hartree
204	-	0	1.13845 Hartree
205	-	0	1.14985 Hartree
206	-	0	1.16326 Hartree
207	-	0	1.16761 Hartree
208	-	0	1.19346 Hartree
209	-	0	1.19508 Hartree
210	-	0	1.20666 Hartree
211	-	0	1.21601 Hartree
212	-	0	1.21673 Hartree
213	-	0	1.21861 Hartree
214	-	0	1.22581 Hartree
215	-	0	1.24058 Hartree
216	-	0	1.24840 Hartree
217	-	0	1.26448 Hartree
218	-	0	1.28003 Hartree
219	-	0	1.31350 Hartree
220	-	0	1.32155 Hartree
221	-	0	1.32350 Hartree
222	-	0	1.32872 Hartree
223	-	0	1.33701 Hartree
224	-	0	1.33942 Hartree
225	-	0	1.35506 Hartree
226	-	0	1.36397 Hartree
227	-	0	1.39648 Hartree
228	-	0	1.39786 Hartree
229	-	0	1.42542 Hartree
230	-	0	1.45162 Hartree
231	-	0	1.46325 Hartree
232	-	0	1.47583 Hartree
233	-	0	1.48952 Hartree
234	-	0	1.51160 Hartree
235	-	0	1.53515 Hartree
236	-	0	1.55469 Hartree
237	-	0	1.55964 Hartree
238	-	0	1.56162 Hartree
239	-	0	1.57671 Hartree
240	-	0	1.59051 Hartree
241	-	0	1.60361 Hartree
242	-	0	1.60398 Hartree
243	-	0	1.65210 Hartree
244	-	0	1.66175 Hartree
245	-	0	1.66362 Hartree
246	-	0	1.71203 Hartree
247	-	0	1.71727 Hartree
248	-	0	1.74327 Hartree
249	-	0	1.75828 Hartree
250	-	0	1.76456 Hartree
251	-	0	1.77063 Hartree
252	-	0	1.77210 Hartree
253	-	0	1.78388 Hartree
254	-	0	1.79956 Hartree
255	-	0	1.85140 Hartree
256	-	0	1.87452 Hartree
257	-	0	1.88686 Hartree
258	-	0	1.91457 Hartree
259	-	0	1.92583 Hartree
260	-	0	1.95052 Hartree
261	-	0	1.99176 Hartree
262	-	0	2.01563 Hartree
263	-	0	2.05342 Hartree
264	-	0	2.09268 Hartree
265	-	0	2.12313 Hartree
266	-	0	2.13579 Hartree
267	-	0	2.16809 Hartree
268	-	0	2.18486 Hartree
269	-	0	2.20208 Hartree
270	-	0	2.21660 Hartree
271	-	0	2.22283 Hartree
272	-	0	2.24145 Hartree
273	-	0	2.27199 Hartree
274	-	0	2.29945 Hartree
275	-	0	2.31378 Hartree
276	-	0	2.33003 Hartree
277	-	0	2.33884 Hartree
278	-	0	2.37500 Hartree
279	-	0	2.38470 Hartree
280	-	0	2.40821 Hartree
281	-	0	2.46933 Hartree
282	-	0	2.48180 Hartree
283	-	0	2.49087 Hartree
284	-	0	2.51873 Hartree
285	-	0	2.58229 Hartree
286	-	0	2.59977 Hartree
287	-	0	2.62948 Hartree
288	-	0	2.63855 Hartree
289	-	0	2.66131 Hartree
290	-	0	2.66156 Hartree
291	-	0	2.66594 Hartree
292	-	0	2.67887 Hartree
293	-	0	2.69348 Hartree
294	-	0	2.72500 Hartree
295	-	0	2.73509 Hartree
296	-	0	2.73869 Hartree
297	-	0	2.74491 Hartree
298	-	0	2.76098 Hartree
299	-	0	2.76594 Hartree
300	-	0	2.77740 Hartree
301	-	0	2.80363 Hartree
302	-	0	2.81081 Hartree
303	-	0	2.82843 Hartree
304	-	0	2.83087 Hartree
305	-	0	2.83954 Hartree
306	-	0	2.85711 Hartree
307	-	0	2.87569 Hartree
308	-	0	2.90276 Hartree
309	-	0	2.93797 Hartree
310	-	0	2.94085 Hartree
311	-	0	2.95800 Hartree
312	-	0	2.97064 Hartree
313	-	0	3.05952 Hartree
314	-	0	3.08999 Hartree
315	-	0	3.09204 Hartree
316	-	0	3.11195 Hartree
317	-	0	3.12003 Hartree
318	-	0	3.12398 Hartree
319	-	0	3.16776 Hartree
320	-	0	3.17971 Hartree
321	-	0	3.18893 Hartree
322	-	0	3.18972 Hartree
323	-	0	3.22321 Hartree
324	-	0	3.23935 Hartree
325	-	0	3.24597 Hartree
326	-	0	3.27672 Hartree
327	-	0	3.27813 Hartree
328	-	0	3.28821 Hartree
329	-	0	3.29667 Hartree
330	-	0	3.31501 Hartree
331	-	0	3.31741 Hartree
332	-	0	3.33400 Hartree
333	-	0	3.34252 Hartree
334	-	0	3.34950 Hartree
335	-	0	3.35731 Hartree
336	-	0	3.38241 Hartree
337	-	0	3.39327 Hartree
338	-	0	3.41555 Hartree
339	-	0	3.42150 Hartree
340	-	0	3.43640 Hartree
341	-	0	3.43672 Hartree
342	-	0	3.44474 Hartree
343	-	0	3.46632 Hartree
344	-	0	3.48250 Hartree
345	-	0	3.50838 Hartree
346	-	0	3.51290 Hartree
347	-	0	3.52307 Hartree
348	-	0	3.55419 Hartree
349	-	0	3.55792 Hartree
350	-	0	3.56349 Hartree
351	-	0	3.58669 Hartree
352	-	0	3.59381 Hartree
353	-	0	3.59482 Hartree
354	-	0	3.60810 Hartree
355	-	0	3.62247 Hartree
356	-	0	3.62418 Hartree
357	-	0	3.63553 Hartree
358	-	0	3.64817 Hartree
359	-	0	3.68327 Hartree
360	-	0	3.70233 Hartree
361	-	0	3.70800 Hartree
362	-	0	3.73792 Hartree
363	-	0	3.74586 Hartree
364	-	0	3.75422 Hartree
365	-	0	3.75932 Hartree
366	-	0	3.77476 Hartree
367	-	0	3.80595 Hartree
368	-	0	3.84650 Hartree
369	-	0	3.85293 Hartree
370	-	0	3.86628 Hartree
371	-	0	3.89928 Hartree
372	-	0	3.92020 Hartree
373	-	0	3.93873 Hartree
374	-	0	3.96303 Hartree
375	-	0	3.98040 Hartree
376	-	0	4.02513 Hartree
377	-	0	4.06720 Hartree
378	-	0	4.07475 Hartree
379	-	0	4.13284 Hartree
380	-	0	4.16374 Hartree
381	-	0	4.20409 Hartree
382	-	0	4.22742 Hartree
383	-	0	4.23359 Hartree
384	-	0	4.25637 Hartree
385	-	0	4.43076 Hartree
386	-	0	4.50346 Hartree
387	-	0	4.53683 Hartree
388	-	0	4.57353 Hartree
389	-	0	4.65368 Hartree
390	-	0	4.78574 Hartree
391	-	0	4.81382 Hartree
392	-	0	5.00854 Hartree
393	-	0	5.07646 Hartree
394	-	0	5.10109 Hartree
395	-	0	5.29086 Hartree
396	-	0	5.31974 Hartree
397	-	0	5.44629 Hartree
398	-	0	5.84266 Hartree
399	-	0	6.12118 Hartree
400	-	0	6.78023 Hartree
401	-	0	6.91150 Hartree
402	-	0	6.94906 Hartree
403	-	0	7.00885 Hartree
404	-	0	7.05889 Hartree
405	-	0	7.12423 Hartree
406	-	0	7.24059 Hartree
407	-	0	7.28379 Hartree
408	-	0	7.46424 Hartree
409	-	0	7.52105 Hartree
410	-	0	23.66993 Hartree
411	-	0	23.86724 Hartree
412	-	0	23.92585 Hartree
413	-	0	23.99254 Hartree
414	-	0	24.01790 Hartree
415	-	0	24.02495 Hartree
416	-	0	24.06041 Hartree
417	-	0	24.11975 Hartree
418	-	0	24.13206 Hartree
419	-	0	24.14466 Hartree
420	-	0	24.26091 Hartree
421	-	0	50.01462 Hartree
422	-	0	50.04691 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.03125
2	O	-0.57225
3	C	0.78402
4	C	-0.28518
5	C	-0.12054
6	C	-0.08132
7	C	-0.17339
8	C	-0.20164
9	C	-0.19022
10	C	-0.20055
11	C	-0.17483
12	H	0.20721
13	H	0.20867
14	H	0.20910
15	H	0.21068
16	H	0.20886
17	H	0.22072
18	H	0.20946
19	O	-0.62132
20	C	-0.58781
21	H	0.20672
22	H	0.20309
23	H	0.20309
24	H	0.18433
25	H	0.18433

Natural Atomic Orbitals

Display Range		- / 423
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999986391	-10.227387553 Hartree
2	C1 Val(2s)	1.027298114	-0.182792986 Hartree
3	C1 Ryd(3s)	0.003533362	1.155864483 Hartree
4	C1 Ryd(4s)	0.000103498	10.955537832 Hartree
5	C1 Ryd(5s)	0.000017296	11.003360292 Hartree
6	C1 Val(2p)	1.026489093	-0.085190766 Hartree
7	C1 Ryd(3p)	0.002148635	0.839228017 Hartree
8	C1 Ryd(4p)	0.000110875	1.249625805 Hartree
9	C1 Ryd(5p)	0.000081732	2.395228391 Hartree
10	C1 Val(2p)	0.770280520	-0.058483629 Hartree
11	C1 Ryd(3p)	0.001990067	0.905022097 Hartree
12	C1 Ryd(4p)	0.000489679	2.188946933 Hartree
13	C1 Ryd(5p)	0.000150278	2.506903978 Hartree
14	C1 Val(2p)	1.190652033	-0.101135787 Hartree
15	C1 Ryd(3p)	0.001358289	0.836840233 Hartree
16	C1 Ryd(4p)	0.000092471	0.964410465 Hartree
17	C1 Ryd(5p)	0.000078172	2.330480195 Hartree
18	C1 Ryd(3d)	0.001499848	2.136570525 Hartree
19	C1 Ryd(4d)	0.000155891	3.295188931 Hartree
20	C1 Ryd(3d)	0.001630218	1.904654795 Hartree
21	C1 Ryd(4d)	0.000099013	3.247542469 Hartree
22	C1 Ryd(3d)	0.000534314	1.863309368 Hartree
23	C1 Ryd(4d)	0.000057536	2.671819954 Hartree
24	C1 Ryd(3d)	0.000684853	1.956675158 Hartree
25	C1 Ryd(4d)	0.000160977	3.075241146 Hartree
26	C1 Ryd(3d)	0.001486021	2.071938069 Hartree
27	C1 Ryd(4d)	0.000079300	3.107109162 Hartree
28	O2 Cor(1s)	1.999995522	-19.165783952 Hartree
29	O2 Val(2s)	1.631080192	-0.729689326 Hartree
30	O2 Ryd(3s)	0.001638240	2.357579260 Hartree
31	O2 Ryd(4s)	0.000235203	1.498690928 Hartree
32	O2 Ryd(5s)	0.000000140	48.794771287 Hartree
33	O2 Val(2p)	1.741136631	-0.335318750 Hartree
34	O2 Ryd(3p)	0.003199409	0.674173819 Hartree
35	O2 Ryd(4p)	0.000365197	1.235563813 Hartree
36	O2 Ryd(5p)	0.000032978	5.012085036 Hartree
37	O2 Val(2p)	1.384144046	-0.299065285 Hartree
38	O2 Ryd(3p)	0.003434912	1.457932546 Hartree
39	O2 Ryd(4p)	0.000411847	1.653448522 Hartree
40	O2 Ryd(5p)	0.000042819	4.507621990 Hartree
41	O2 Val(2p)	1.792484061	-0.324799821 Hartree
42	O2 Ryd(3p)	0.003169865	0.519762802 Hartree
43	O2 Ryd(4p)	0.000123012	1.071035188 Hartree
44	O2 Ryd(5p)	0.000019919	4.784152964 Hartree
45	O2 Ryd(3d)	0.004182395	2.435484633 Hartree
46	O2 Ryd(4d)	0.000045527	7.170763165 Hartree
47	O2 Ryd(3d)	0.002285448	1.761792260 Hartree
48	O2 Ryd(4d)	0.000008768	6.907841074 Hartree
49	O2 Ryd(3d)	0.000262850	1.818605921 Hartree
50	O2 Ryd(4d)	0.000037427	6.954555872 Hartree
51	O2 Ryd(3d)	0.001928485	2.095624669 Hartree
52	O2 Ryd(4d)	0.000058949	7.156363351 Hartree
53	O2 Ryd(3d)	0.001919541	1.928133362 Hartree
54	O2 Ryd(4d)	0.000005863	6.972798609 Hartree
55	C3 Cor(1s)	1.999985116	-10.297120364 Hartree
56	C3 Val(2s)	0.768276963	-0.072636458 Hartree
57	C3 Ryd(3s)	0.003108432	1.065317248 Hartree
58	C3 Ryd(4s)	0.000188620	11.838585868 Hartree
59	C3 Ryd(5s)	0.000010247	2.502282848 Hartree
60	C3 Val(2p)	0.786408373	0.041732299 Hartree
61	C3 Ryd(3p)	0.018223726	1.231178431 Hartree
62	C3 Ryd(5p)	0.000172104	1.717515475 Hartree
63	C3 Ryd(4p)	0.000179806	2.252473245 Hartree
64	C3 Val(2p)	0.845878505	-0.027960187 Hartree
65	C3 Ryd(3p)	0.006316110	1.210474520 Hartree
66	C3 Ryd(4p)	0.000579605	2.428947167 Hartree
67	C3 Ryd(5p)	0.000231353	2.503868971 Hartree
68	C3 Val(2p)	0.775842296	-0.123981096 Hartree
69	C3 Ryd(3p)	0.000689513	0.847193898 Hartree
70	C3 Ryd(4p)	0.000116319	0.985571646 Hartree
71	C3 Ryd(5p)	0.000062221	1.738329606 Hartree
72	C3 Ryd(3d)	0.003372372	2.877091659 Hartree
73	C3 Ryd(4d)	0.000231387	3.354770911 Hartree
74	C3 Ryd(3d)	0.002083671	2.479563916 Hartree
75	C3 Ryd(4d)	0.000057131	2.269046452 Hartree
76	C3 Ryd(3d)	0.001154839	2.386028669 Hartree
77	C3 Ryd(4d)	0.000176921	2.145164171 Hartree
78	C3 Ryd(3d)	0.001257020	2.855742435 Hartree
79	C3 Ryd(4d)	0.000606404	3.361492036 Hartree
80	C3 Ryd(3d)	0.000533005	2.858655319 Hartree
81	C3 Ryd(4d)	0.000235823	3.118656174 Hartree
82	C4 Cor(1s)	1.999985783	-10.184636239 Hartree
83	C4 Val(2s)	0.976835813	-0.124616605 Hartree
84	C4 Ryd(3s)	0.001025912	1.882518430 Hartree
85	C4 Ryd(4s)	0.000003032	19.814556030 Hartree
86	C4 Val(2p)	1.161965169	-0.059371944 Hartree
87	C4 Ryd(3p)	0.004128053	1.067829527 Hartree
88	C4 Ryd(4p)	0.000167938	0.996304476 Hartree
89	C4 Ryd(5p)	0.000064532	3.399170527 Hartree
90	C4 Val(2p)	1.077310411	-0.041850131 Hartree
91	C4 Ryd(3p)	0.004095549	1.017267411 Hartree
92	C4 Ryd(4p)	0.000442767	2.888576736 Hartree
93	C4 Ryd(5p)	0.000211687	3.507824787 Hartree
94	C4 Val(2p)	1.051034320	-0.126977483 Hartree
95	C4 Ryd(3p)	0.001661628	0.524146310 Hartree
96	C4 Ryd(4p)	0.000126038	0.469015836 Hartree
97	C4 Ryd(5p)	0.000030113	2.653346802 Hartree
98	C4 Ryd(3d)	0.001447969	2.569522844 Hartree
99	C4 Ryd(4d)	0.000319046	3.810963089 Hartree
100	C4 Ryd(3d)	0.000540905	1.212249353 Hartree
101	C4 Ryd(4d)	0.000020240	3.156507587 Hartree
102	C4 Ryd(3d)	0.000265588	1.199011885 Hartree
103	C4 Ryd(4d)	0.000097102	3.269823743 Hartree
104	C4 Ryd(3d)	0.000858326	2.251181759 Hartree
105	C4 Ryd(4d)	0.000476921	3.862479324 Hartree
106	C4 Ryd(3d)	0.002008205	1.803596299 Hartree
107	C4 Ryd(4d)	0.000053527	3.530261901 Hartree
108	C5 Cor(1s)	1.999985899	-10.197464728 Hartree
109	C5 Val(2s)	0.955436454	-0.100293106 Hartree
110	C5 Ryd(3s)	0.002833127	1.277668186 Hartree
111	C5 Ryd(4s)	0.000041048	16.993688846 Hartree
112	C5 Ryd(5s)	0.000006767	4.583590758 Hartree
113	C5 Val(2p)	1.173145145	-0.061450524 Hartree
114	C5 Ryd(3p)	0.005974187	1.001172989 Hartree
115	C5 Ryd(4p)	0.000187072	0.764268985 Hartree
116	C5 Ryd(5p)	0.000068200	3.418078964 Hartree
117	C5 Val(2p)	1.064256664	-0.024365465 Hartree
118	C5 Ryd(3p)	0.004144943	0.940077166 Hartree
119	C5 Ryd(5p)	0.000221715	2.617539030 Hartree
120	C5 Ryd(4p)	0.000265485	3.677089188 Hartree
121	C5 Val(2p)	0.907986371	-0.118275269 Hartree
122	C5 Ryd(3p)	0.000775726	0.533862447 Hartree
123	C5 Ryd(4p)	0.000081363	0.435149811 Hartree
124	C5 Ryd(5p)	0.000051695	2.708706561 Hartree
125	C5 Ryd(3d)	0.000967177	2.310262670 Hartree
126	C5 Ryd(4d)	0.000402530	3.779764029 Hartree
127	C5 Ryd(3d)	0.000283697	1.347472374 Hartree
128	C5 Ryd(4d)	0.000015886	3.002261725 Hartree
129	C5 Ryd(3d)	0.000704127	1.322954928 Hartree
130	C5 Ryd(4d)	0.000095935	3.191805692 Hartree
131	C5 Ryd(3d)	0.000711227	2.481373184 Hartree
132	C5 Ryd(4d)	0.000617196	3.912675785 Hartree
133	C5 Ryd(3d)	0.001240427	1.879818279 Hartree
134	C5 Ryd(4d)	0.000043557	3.466025738 Hartree
135	C6 Cor(1s)	1.999985956	-10.198136836 Hartree
136	C6 Val(2s)	0.869899160	-0.077543791 Hartree
137	C6 Ryd(3s)	0.000539749	1.064431683 Hartree
138	C6 Ryd(4s)	0.000005453	18.848844828 Hartree
139	C6 Val(2p)	1.096483313	-0.034942799 Hartree
140	C6 Ryd(3p)	0.003558203	1.070997925 Hartree
141	C6 Ryd(4p)	0.000347971	2.221124003 Hartree
142	C6 Ryd(5p)	0.000077371	2.824769197 Hartree
143	C6 Val(2p)	1.081011867	-0.034925460 Hartree
144	C6 Ryd(3p)	0.007618006	1.188644506 Hartree
145	C6 Ryd(4p)	0.000307036	2.108021085 Hartree
146	C6 Ryd(5p)	0.000145659	2.715259004 Hartree
147	C6 Val(2p)	1.013639041	-0.114756841 Hartree
148	C6 Ryd(3p)	0.000695683	0.556491428 Hartree
149	C6 Ryd(5p)	0.000087053	1.138721772 Hartree
150	C6 Ryd(4p)	0.000122786	2.005207002 Hartree
151	C6 Ryd(3d)	0.000990538	2.796556954 Hartree
152	C6 Ryd(4d)	0.000757883	3.611590016 Hartree
153	C6 Ryd(4d)	0.000178545	1.186056455 Hartree
154	C6 Ryd(3d)	0.000226579	3.477572758 Hartree
155	C6 Ryd(3d)	0.000460334	1.143479320 Hartree
156	C6 Ryd(4d)	0.000141117	3.491170530 Hartree
157	C6 Ryd(4d)	0.000717064	2.821948090 Hartree
158	C6 Ryd(3d)	0.000746889	3.627886698 Hartree
159	C6 Ryd(3d)	0.002543359	1.669112221 Hartree
160	C6 Ryd(4d)	0.000033223	3.644632403 Hartree
161	C7 Cor(1s)	1.999986485	-10.188134111 Hartree
162	C7 Val(2s)	0.945778621	-0.093262234 Hartree
163	C7 Ryd(3s)	0.001439533	1.306174234 Hartree
164	C7 Ryd(4s)	0.000043607	17.983552855 Hartree
165	C7 Ryd(5s)	0.000015791	2.943883646 Hartree
166	C7 Val(2p)	1.169899001	-0.056924559 Hartree
167	C7 Ryd(3p)	0.006090310	1.166401031 Hartree
168	C7 Ryd(4p)	0.000229234	0.417309776 Hartree
169	C7 Ryd(5p)	0.000052804	3.714345798 Hartree
170	C7 Val(2p)	1.061050731	-0.024818079 Hartree
171	C7 Ryd(3p)	0.003064459	0.842508177 Hartree
172	C7 Ryd(4p)	0.000284235	1.182887878 Hartree
173	C7 Ryd(5p)	0.000183701	3.574852846 Hartree
174	C7 Val(2p)	0.978629949	-0.119272304 Hartree
175	C7 Ryd(3p)	0.001155701	0.548598500 Hartree
176	C7 Ryd(4p)	0.000385072	0.282376209 Hartree
177	C7 Ryd(5p)	0.000020789	2.755631489 Hartree
178	C7 Ryd(3d)	0.000950182	2.131463231 Hartree
179	C7 Ryd(4d)	0.000347064	3.810380767 Hartree
180	C7 Ryd(3d)	0.000403403	1.313894472 Hartree
181	C7 Ryd(4d)	0.000021036	3.086353313 Hartree
182	C7 Ryd(3d)	0.000336583	1.282863271 Hartree
183	C7 Ryd(4d)	0.000100785	3.201695724 Hartree
184	C7 Ryd(3d)	0.000837013	2.234998546 Hartree
185	C7 Ryd(4d)	0.000648958	3.915869161 Hartree
186	C7 Ryd(3d)	0.001395436	1.802807060 Hartree
187	C7 Ryd(4d)	0.000036115	3.489349655 Hartree
188	C8 Cor(1s)	1.999986989	-10.186391159 Hartree
189	C8 Val(2s)	0.952175942	-0.097893483 Hartree
190	C8 Ryd(3s)	0.000870381	1.230315487 Hartree
191	C8 Ryd(4s)	0.000036321	10.099160411 Hartree
192	C8 Ryd(5s)	0.000005234	11.496394253 Hartree
193	C8 Val(2p)	1.100048127	-0.035669170 Hartree
194	C8 Ryd(3p)	0.004339863	0.909043589 Hartree
195	C8 Ryd(4p)	0.000139222	0.746232617 Hartree
196	C8 Ryd(5p)	0.000101466	3.466586735 Hartree
197	C8 Val(2p)	1.137564132	-0.045891022 Hartree
198	C8 Ryd(3p)	0.005435359	1.052418921 Hartree
199	C8 Ryd(4p)	0.000253829	0.693100543 Hartree
200	C8 Ryd(5p)	0.000081845	3.570908659 Hartree
201	C8 Val(2p)	0.993950884	-0.118859606 Hartree
202	C8 Ryd(3p)	0.001061812	0.549135726 Hartree
203	C8 Ryd(4p)	0.000332600	0.298819289 Hartree
204	C8 Ryd(5p)	0.000017107	2.713805392 Hartree
205	C8 Ryd(3d)	0.000944430	2.240826681 Hartree
206	C8 Ryd(4d)	0.000703171	3.817001027 Hartree
207	C8 Ryd(3d)	0.000290082	1.300060627 Hartree
208	C8 Ryd(4d)	0.000077946	3.151031812 Hartree
209	C8 Ryd(3d)	0.000356249	1.301296274 Hartree
210	C8 Ryd(4d)	0.000046823	3.108493091 Hartree
211	C8 Ryd(3d)	0.001028576	2.165172797 Hartree
212	C8 Ryd(4d)	0.000335348	3.782403009 Hartree
213	C8 Ryd(3d)	0.001425050	1.812709969 Hartree
214	C8 Ryd(4d)	0.000028636	3.452803755 Hartree
215	C9 Cor(1s)	1.999987217	-10.188158959 Hartree
216	C9 Val(2s)	0.955827475	-0.101844249 Hartree
217	C9 Ryd(3s)	0.000905131	1.217532079 Hartree
218	C9 Ryd(4s)	0.000028777	4.471442584 Hartree
219	C9 Ryd(5s)	0.000003519	20.707727127 Hartree
220	C9 Val(2p)	1.081579845	-0.030316643 Hartree
221	C9 Ryd(3p)	0.003986464	0.843574526 Hartree
222	C9 Ryd(4p)	0.000273053	0.682112856 Hartree
223	C9 Ryd(5p)	0.000109534	3.448397954 Hartree
224	C9 Val(2p)	1.151093074	-0.051207749 Hartree
225	C9 Ryd(3p)	0.005852150	1.078491003 Hartree
226	C9 Ryd(4p)	0.000248624	0.386540611 Hartree
227	C9 Ryd(5p)	0.000060255	3.616378162 Hartree
228	C9 Val(2p)	0.983097875	-0.119495756 Hartree
229	C9 Ryd(3p)	0.001293765	0.546094333 Hartree
230	C9 Ryd(4p)	0.000358143	0.290811775 Hartree
231	C9 Ryd(5p)	0.000018460	2.713754724 Hartree
232	C9 Ryd(3d)	0.001053528	2.183337710 Hartree
233	C9 Ryd(4d)	0.000578557	3.797765516 Hartree
234	C9 Ryd(3d)	0.000267709	1.259833165 Hartree
235	C9 Ryd(4d)	0.000103984	3.186193544 Hartree
236	C9 Ryd(3d)	0.000378189	1.261967382 Hartree
237	C9 Ryd(4d)	0.000034854	3.113610054 Hartree
238	C9 Ryd(3d)	0.001081135	2.159064167 Hartree
239	C9 Ryd(4d)	0.000482602	3.782315815 Hartree
240	C9 Ryd(3d)	0.001492105	1.769573076 Hartree
241	C9 Ryd(4d)	0.000026851	3.452109471 Hartree
242	C10 Cor(1s)	1.999986998	-10.187176868 Hartree
243	C10 Val(2s)	0.953173892	-0.098898934 Hartree
244	C10 Ryd(3s)	0.000881480	1.248111534 Hartree
245	C10 Ryd(4s)	0.000040351	9.648112907 Hartree
246	C10 Ryd(5s)	0.000004778	13.076893224 Hartree
247	C10 Val(2p)	1.172772028	-0.057355787 Hartree
248	C10 Ryd(3p)	0.006513618	1.178793354 Hartree
249	C10 Ryd(4p)	0.000197070	0.416276534 Hartree
250	C10 Ryd(5p)	0.000044799	3.637398185 Hartree
251	C10 Val(2p)	1.063523694	-0.023799828 Hartree
252	C10 Ryd(3p)	0.003389298	0.772037491 Hartree
253	C10 Ryd(4p)	0.000199004	1.343490523 Hartree
254	C10 Ryd(5p)	0.000124454	3.348406114 Hartree
255	C10 Val(2p)	0.993200055	-0.119350744 Hartree
256	C10 Ryd(3p)	0.001038989	0.547371373 Hartree
257	C10 Ryd(4p)	0.000324370	0.302790506 Hartree
258	C10 Ryd(5p)	0.000018012	2.696263298 Hartree
259	C10 Ryd(3d)	0.000997846	2.175022615 Hartree
260	C10 Ryd(4d)	0.000321453	3.777374368 Hartree
261	C10 Ryd(3d)	0.000385660	1.326026200 Hartree
262	C10 Ryd(4d)	0.000023779	3.065768327 Hartree
263	C10 Ryd(3d)	0.000285859	1.300773300 Hartree
264	C10 Ryd(4d)	0.000108300	3.182805535 Hartree
265	C10 Ryd(3d)	0.000889677	2.232251868 Hartree
266	C10 Ryd(4d)	0.000723958	3.815377362 Hartree
267	C10 Ryd(3d)	0.001349889	1.849465987 Hartree
268	C10 Ryd(4d)	0.000027265	3.456433896 Hartree
269	C11 Cor(1s)	1.999986321	-10.188308873 Hartree
270	C11 Val(2s)	0.941855666	-0.090661081 Hartree
271	C11 Ryd(3s)	0.001429661	1.468049531 Hartree
272	C11 Ryd(4s)	0.000071601	16.253150365 Hartree
273	C11 Ryd(5s)	0.000017067	3.173515812 Hartree
274	C11 Val(2p)	1.095532022	-0.032731771 Hartree
275	C11 Ryd(3p)	0.004175731	0.850797445 Hartree
276	C11 Ryd(4p)	0.000400712	1.314970386 Hartree
277	C11 Ryd(5p)	0.000107521	3.334754591 Hartree
278	C11 Val(2p)	1.140427574	-0.047808835 Hartree
279	C11 Ryd(3p)	0.004908146	1.102475169 Hartree
280	C11 Ryd(5p)	0.000103941	0.892155981 Hartree
281	C11 Ryd(4p)	0.000117781	3.552608382 Hartree
282	C11 Val(2p)	0.978967530	-0.119105620 Hartree
283	C11 Ryd(3p)	0.000986344	0.514127578 Hartree
284	C11 Ryd(4p)	0.000382216	0.394433199 Hartree
285	C11 Ryd(5p)	0.000031668	2.708411619 Hartree
286	C11 Ryd(3d)	0.000904074	2.253364936 Hartree
287	C11 Ryd(4d)	0.000639703	3.898417072 Hartree
288	C11 Ryd(3d)	0.000359450	1.285232905 Hartree
289	C11 Ryd(4d)	0.000060666	3.199868925 Hartree
290	C11 Ryd(3d)	0.000396758	1.267776196 Hartree
291	C11 Ryd(4d)	0.000063544	3.131736787 Hartree
292	C11 Ryd(3d)	0.001016649	2.205496003 Hartree
293	C11 Ryd(4d)	0.000382208	3.796174100 Hartree
294	C11 Ryd(3d)	0.001471069	1.783772859 Hartree
295	C11 Ryd(4d)	0.000029727	3.493940094 Hartree
296	H12 Val(1s)	0.790871328	0.050411152 Hartree
297	H12 Ryd(2s)	0.000809869	0.770444982 Hartree
298	H12 Ryd(3s)	0.000143513	2.375877612 Hartree
299	H12 Ryd(2p)	0.000320328	2.405748116 Hartree
300	H12 Ryd(2p)	0.000490344	2.485665539 Hartree
301	H12 Ryd(2p)	0.000155058	1.814390834 Hartree
302	H13 Val(1s)	0.789352197	0.051359245 Hartree
303	H13 Ryd(2s)	0.000880417	0.865282063 Hartree
304	H13 Ryd(3s)	0.000098171	2.348820848 Hartree
305	H13 Ryd(2p)	0.000785415	2.546213197 Hartree
306	H13 Ryd(2p)	0.000075578	2.261949897 Hartree
307	H13 Ryd(2p)	0.000139301	1.791333748 Hartree
308	H14 Val(1s)	0.789209842	0.051858419 Hartree
309	H14 Ryd(2s)	0.000673486	0.843815939 Hartree
310	H14 Ryd(3s)	0.000080606	2.304781891 Hartree
311	H14 Ryd(2p)	0.000185873	2.348249518 Hartree
312	H14 Ryd(2p)	0.000613998	2.506669250 Hartree
313	H14 Ryd(2p)	0.000138560	1.802198136 Hartree
314	H15 Val(1s)	0.787511547	0.052557795 Hartree
315	H15 Ryd(2s)	0.000779303	0.884861108 Hartree
316	H15 Ryd(3s)	0.000096254	2.343807106 Hartree
317	H15 Ryd(2p)	0.000278467	2.380292637 Hartree
318	H15 Ryd(2p)	0.000514590	2.468516163 Hartree
319	H15 Ryd(2p)	0.000141302	1.806223876 Hartree
320	H16 Val(1s)	0.789273024	0.051888707 Hartree
321	H16 Ryd(2s)	0.000681832	0.735789880 Hartree
322	H16 Ryd(3s)	0.000155797	2.381644878 Hartree
323	H16 Ryd(2p)	0.000826103	2.553702744 Hartree
324	H16 Ryd(2p)	0.000060959	2.271581805 Hartree
325	H16 Ryd(2p)	0.000143877	1.796337538 Hartree
326	H17 Val(1s)	0.776836060	0.060913183 Hartree
327	H17 Ryd(2s)	0.001160494	0.809339097 Hartree
328	H17 Ryd(3s)	0.000148401	2.285317177 Hartree
329	H17 Ryd(2p)	0.000910904	2.532686298 Hartree
330	H17 Ryd(2p)	0.000103769	2.249245248 Hartree
331	H17 Ryd(2p)	0.000115431	1.788147506 Hartree
332	H18 Val(1s)	0.788182854	0.052863128 Hartree
333	H18 Ryd(2s)	0.001164171	0.865995104 Hartree
334	H18 Ryd(3s)	0.000137634	2.351608358 Hartree
335	H18 Ryd(2p)	0.000823716	2.538893771 Hartree
336	H18 Ryd(2p)	0.000083813	2.273639239 Hartree
337	H18 Ryd(2p)	0.000147545	1.806075854 Hartree
338	O19 Cor(1s)	1.999994999	-19.103777986 Hartree
339	O19 Val(2s)	1.702976245	-0.661481801 Hartree
340	O19 Ryd(3s)	0.000148479	3.691594565 Hartree
341	O19 Ryd(4s)	0.000039841	2.783140169 Hartree
342	O19 Ryd(5s)	0.000001824	45.652295223 Hartree
343	O19 Val(2p)	1.573244316	-0.272244356 Hartree
344	O19 Ryd(3p)	0.000640464	0.879747363 Hartree
345	O19 Ryd(4p)	0.000159740	1.278876161 Hartree
346	O19 Ryd(5p)	0.000025662	6.137330683 Hartree
347	O19 Val(2p)	1.841930176	-0.256911986 Hartree
348	O19 Ryd(3p)	0.001972559	0.703897639 Hartree
349	O19 Ryd(4p)	0.000100873	1.290843032 Hartree
350	O19 Ryd(5p)	0.000004607	5.210396382 Hartree
351	O19 Val(2p)	1.479812733	-0.248603328 Hartree
352	O19 Ryd(3p)	0.001279206	0.505803656 Hartree
353	O19 Ryd(4p)	0.000027304	1.105558390 Hartree
354	O19 Ryd(5p)	0.000012104	4.882808679 Hartree
355	O19 Ryd(3d)	0.005414325	1.998531586 Hartree
356	O19 Ryd(4d)	0.000061393	7.189456133 Hartree
357	O19 Ryd(3d)	0.005237074	1.821928324 Hartree
358	O19 Ryd(4d)	0.000015702	7.014224250 Hartree
359	O19 Ryd(3d)	0.000092863	1.604615204 Hartree
360	O19 Ryd(4d)	0.000001401	6.779419775 Hartree
361	O19 Ryd(3d)	0.006097007	2.171093911 Hartree
362	O19 Ryd(4d)	0.000010019	7.049990505 Hartree
363	O19 Ryd(3d)	0.002020884	1.870090787 Hartree
364	O19 Ryd(4d)	0.000002708	6.965339387 Hartree
365	C20 Cor(1s)	1.999987609	-10.169629103 Hartree
366	C20 Val(2s)	1.100226941	-0.179895494 Hartree
367	C20 Ryd(3s)	0.000720694	2.555702982 Hartree
368	C20 Ryd(4s)	0.000107804	14.356296192 Hartree
369	C20 Ryd(5s)	0.000006406	4.821143711 Hartree
370	C20 Val(2p)	1.142823928	-0.090108468 Hartree
371	C20 Ryd(3p)	0.000906832	0.656221474 Hartree
372	C20 Ryd(4p)	0.000066232	1.687519688 Hartree
373	C20 Ryd(5p)	0.000041321	2.833710927 Hartree
374	C20 Val(2p)	1.125297987	-0.091861455 Hartree
375	C20 Ryd(3p)	0.001533685	0.702614594 Hartree
376	C20 Ryd(4p)	0.000107250	1.575652667 Hartree
377	C20 Ryd(5p)	0.000029874	2.921897108 Hartree
378	C20 Val(2p)	1.209484021	-0.099032561 Hartree
379	C20 Ryd(3p)	0.000788569	0.622397504 Hartree
380	C20 Ryd(5p)	0.000006626	0.649073964 Hartree
381	C20 Ryd(4p)	0.000013207	2.865130049 Hartree
382	C20 Ryd(3d)	0.001936384	1.853243361 Hartree
383	C20 Ryd(4d)	0.000033779	3.268285822 Hartree
384	C20 Ryd(3d)	0.001687476	1.646826718 Hartree
385	C20 Ryd(4d)	0.000041419	3.372159833 Hartree
386	C20 Ryd(3d)	0.000099453	1.691026120 Hartree
387	C20 Ryd(4d)	0.000018883	2.780163920 Hartree
388	C20 Ryd(3d)	0.000254848	1.692925961 Hartree
389	C20 Ryd(4d)	0.000069189	2.983113166 Hartree
390	C20 Ryd(3d)	0.001505863	1.771539880 Hartree
391	C20 Ryd(4d)	0.000017233	3.125879857 Hartree
392	H21 Val(1s)	0.792096991	0.038082442 Hartree
393	H21 Ryd(2s)	0.000580739	0.424896202 Hartree
394	H21 Ryd(3s)	0.000050394	2.352727999 Hartree
395	H21 Ryd(2p)	0.000125422	2.045633448 Hartree
396	H21 Ryd(2p)	0.000383784	2.380278032 Hartree
397	H21 Ryd(2p)	0.000040053	1.879173846 Hartree
398	H22 Val(1s)	0.795180834	0.045635303 Hartree
399	H22 Ryd(2s)	0.001102402	0.540196821 Hartree
400	H22 Ryd(3s)	0.000073863	2.242152083 Hartree
401	H22 Ryd(2p)	0.000178509	2.117487876 Hartree
402	H22 Ryd(2p)	0.000072859	1.942673982 Hartree
403	H22 Ryd(2p)	0.000298554	2.278246039 Hartree
404	H23 Val(1s)	0.795180834	0.045635303 Hartree
405	H23 Ryd(2s)	0.001102402	0.540196821 Hartree
406	H23 Ryd(3s)	0.000073863	2.242152083 Hartree
407	H23 Ryd(2p)	0.000178509	2.117487876 Hartree
408	H23 Ryd(2p)	0.000072859	1.942673982 Hartree
409	H23 Ryd(2p)	0.000298554	2.278246039 Hartree
410	H24 Val(1s)	0.813272501	0.035350886 Hartree
411	H24 Ryd(2s)	0.001325090	0.492689251 Hartree
412	H24 Ryd(3s)	0.000079215	2.372524233 Hartree
413	H24 Ryd(2p)	0.000366681	2.205371362 Hartree
414	H24 Ryd(2p)	0.000111900	2.029296452 Hartree
415	H24 Ryd(2p)	0.000511797	2.316766127 Hartree
416	H25 Val(1s)	0.813272501	0.035350886 Hartree
417	H25 Ryd(2s)	0.001325090	0.492689251 Hartree
418	H25 Ryd(3s)	0.000079215	2.372524233 Hartree
419	H25 Ryd(2p)	0.000366681	2.205371362 Hartree
420	H25 Ryd(2p)	0.000111900	2.029296452 Hartree
421	H25 Ryd(2p)	0.000511797	2.316766127 Hartree
422			********** Hartree
423			********** Hartree

Natural Hybrid Orbitals

Display Range		- / 423
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999986391	-10.227387553 Hartree
2	CR(1)O2 s(100.00%)	1.999995522	-19.165783952 Hartree
3	CR(1)C3 s(100.00%)	1.999985116	-10.297120364 Hartree
4	CR(1)C4 s(100.00%)	1.999985783	-10.184636239 Hartree
5	CR(1)C5 s(100.00%)	1.999985899	-10.197464728 Hartree
6	CR(1)C6 s(100.00%)	1.999985956	-10.198136836 Hartree
7	CR(1)C7 s(100.00%)	1.999986485	-10.188134111 Hartree
8	CR(1)C8 s(100.00%)	1.999986989	-10.186391159 Hartree
9	CR(1)C9 s(100.00%)	1.999987217	-10.188158959 Hartree
10	CR(1)C10 s(100.00%)	1.999986998	-10.187176868 Hartree
11	CR(1)C11 s(100.00%)	1.999986321	-10.188308873 Hartree
12	CR(1)O19 s(100.00%)	1.999994999	-19.103777986 Hartree
13	CR(1)C20 s(100.00%)	1.999987609	-10.169629103 Hartree
14	LP(1)O2 s(39.95%)p1.50(59.96%)d0.00(0.10%)	1.967238696	-0.508161873 Hartree
15	LP(2)O2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.794989857	-0.326390983 Hartree
16	LP(1)O19 s(59.10%)p0.69(40.81%)d0.00(0.09%)	1.979711775	-0.554689773 Hartree
17	LP(2)O19 s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.847874073	-0.260828516 Hartree
18	BD(1)C1(O2) 1s(19.08%)p4.23(80.74%)d0.01(0.18%)	0.628464689	-0.046069309 Hartree
19	BD(1)O2(C1) 2s(28.14%)p2.55(71.68%)d0.01(0.18%)	1.392568373	-0.421383990 Hartree
20	BD(1)C1(C20) 1s(31.01%)p2.22(68.88%)d0.00(0.11%)	1.009096886	-0.090904950 Hartree
21	BD(1)C20(C1) 20s(29.37%)p2.40(70.47%)d0.01(0.16%)	0.988166766	-0.078412065 Hartree
22	BD(1)C1(H24) 1s(25.07%)p2.99(74.83%)d0.00(0.10%)	1.192403766	-0.134453814 Hartree
23	BD(1)H24(C1) 24s(99.91%)p0.00(0.09%)	0.814029229	0.037015802 Hartree
24	BD(1)C1(H25) 1s(25.07%)p2.99(74.83%)d0.00(0.10%)	1.192403766	-0.134453814 Hartree
25	BD(1)H25(C1) 25s(99.91%)p0.00(0.09%)	0.814029229	0.037015802 Hartree
26	BD(1)O2(C3) 2s(31.88%)p2.13(67.90%)d0.01(0.22%)	1.405609176	-0.434836756 Hartree
27	BD(1)C3(O2) 3s(26.90%)p2.71(72.94%)d0.01(0.16%)	0.689564119	-0.015164998 Hartree
28	BD(1)C3(C4) 3s(38.41%)p1.60(61.52%)d0.00(0.07%)	1.005251060	-0.088547738 Hartree
29	BD(1)C4(C3) 4s(30.95%)p2.23(68.91%)d0.00(0.14%)	1.028969298	-0.077459722 Hartree
30	BD(1)C3(O19) 3s(34.65%)p1.88(65.23%)d0.00(0.12%)	0.711005680	0.076315157 Hartree
31	BD(1)O19(C3) 19s(40.84%)p1.44(58.68%)d0.01(0.49%)	1.304955129	-0.374984323 Hartree
32	BD(2)C3(O19) 3s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.776036231	-0.121229715 Hartree
33	BD(2)O19(C3) 19s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.485056832	-0.250667722 Hartree
34	BD(1)C4(C5) 4s(39.54%)p1.52(60.29%)d0.00(0.17%)	0.986084843	-0.000751169 Hartree
35	BD(1)C5(C4) 5s(38.54%)p1.59(61.36%)d0.00(0.10%)	1.003729502	-0.003383535 Hartree
36	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.052009487	-0.127843201 Hartree
37	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.908633593	-0.119134552 Hartree
38	BD(1)C4(H18) 4s(29.32%)p2.41(70.63%)d0.00(0.05%)	1.206138687	-0.124751904 Hartree
39	BD(1)H18(C4) 18s(99.92%)p0.00(0.08%)	0.788885494	0.054619520 Hartree
40	BD(1)C5(C6) 5s(34.99%)p1.86(64.93%)d0.00(0.08%)	0.981750064	-0.043301345 Hartree
41	BD(1)C6(C5) 6s(32.30%)p2.09(67.60%)d0.00(0.10%)	1.017351983	-0.060033245 Hartree
42	BD(1)C5(H17) 5s(26.52%)p2.77(73.44%)d0.00(0.05%)	1.212936063	-0.120527532 Hartree
43	BD(1)H17(C5) 17s(99.90%)p0.00(0.10%)	0.777641202	0.062964862 Hartree
44	BD(1)C6(C7) 6s(33.49%)p1.98(66.38%)d0.00(0.13%)	1.016618029	-0.034549518 Hartree
45	BD(1)C7(C6) 7s(35.99%)p1.78(63.90%)d0.00(0.11%)	0.977592615	-0.013415408 Hartree
46	BD(2)C6(C7) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.013723533	-0.114950167 Hartree
47	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.979370185	-0.120105940 Hartree
48	BD(1)C6(C11) 6s(33.95%)p1.94(65.94%)d0.00(0.11%)	1.016934326	-0.037049207 Hartree
49	BD(1)C11(C6) 11s(35.78%)p1.79(64.09%)d0.00(0.12%)	0.980788811	-0.012950684 Hartree
50	BD(1)C7(C8) 7s(36.18%)p1.76(63.70%)d0.00(0.11%)	1.000652170	-0.020358180 Hartree
51	BD(1)C8(C7) 8s(36.03%)p1.77(63.84%)d0.00(0.13%)	0.991701264	-0.016224783 Hartree
52	BD(1)C7(H16) 7s(27.70%)p2.61(72.26%)d0.00(0.04%)	1.204698031	-0.123467510 Hartree
53	BD(1)H16(C7) 16s(99.92%)p0.00(0.08%)	0.789948426	0.053440685 Hartree
54	BD(1)C8(C9) 8s(35.94%)p1.78(63.93%)d0.00(0.13%)	0.998563354	-0.020279732 Hartree
55	BD(1)C9(C8) 9s(36.01%)p1.77(63.85%)d0.00(0.14%)	0.995802293	-0.019027442 Hartree
56	BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994770401	-0.119851072 Hartree
57	BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.983989501	-0.120658592 Hartree
58	BD(1)C8(H15) 8s(27.87%)p2.59(72.10%)d0.00(0.04%)	1.206701801	-0.124220497 Hartree
59	BD(1)H15(C8) 15s(99.93%)p0.00(0.07%)	0.788081408	0.053885275 Hartree
60	BD(1)C9(C10) 9s(35.83%)p1.79(64.04%)d0.00(0.14%)	0.994944201	-0.021012374 Hartree
61	BD(1)C10(C9) 10s(35.83%)p1.79(64.05%)d0.00(0.12%)	0.999466281	-0.023344492 Hartree
62	BD(1)C9(H14) 9s(28.00%)p2.57(71.97%)d0.00(0.04%)	1.205186006	-0.124012534 Hartree
63	BD(1)H14(C9) 14s(99.93%)p0.00(0.07%)	0.789778339	0.053073580 Hartree
64	BD(1)C10(C11) 10s(36.22%)p1.76(63.66%)d0.00(0.12%)	0.992150254	-0.014281916 Hartree
65	BD(1)C11(C10) 11s(36.35%)p1.75(63.53%)d0.00(0.12%)	0.999898729	-0.016857318 Hartree
66	BD(2)C10(C11) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993983032	-0.120509997 Hartree
67	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.979649274	-0.119890543 Hartree
68	BD(1)C10(H13) 10s(27.80%)p2.60(72.17%)d0.00(0.04%)	1.204890775	-0.123769027 Hartree
69	BD(1)H13(C10) 13s(99.93%)p0.00(0.07%)	0.789976324	0.052638890 Hartree
70	BD(1)C11(H12) 11s(27.72%)p2.61(72.24%)d0.00(0.04%)	1.203305697	-0.123591274 Hartree
71	BD(1)H12(C11) 12s(99.93%)p0.00(0.07%)	0.791442642	0.051993610 Hartree
72	BD(1)C20(H21) 20s(23.12%)p3.32(76.78%)d0.00(0.10%)	1.193732013	-0.122797098 Hartree
73	BD(1)H21(C20) 21s(99.95%)p0.00(0.05%)	0.792491945	0.038594923 Hartree
74	BD(1)C20(H22) 20s(23.77%)p3.20(76.13%)d0.00(0.10%)	1.201339645	-0.124059929 Hartree
75	BD(1)H22(C20) 22s(99.95%)p0.00(0.05%)	0.795571233	0.046654961 Hartree
76	BD(1)C20(H23) 20s(23.77%)p3.20(76.13%)d0.00(0.10%)	1.201339645	-0.124059929 Hartree
77	BD(1)H23(C20) 23s(99.95%)p0.00(0.05%)	0.795571233	0.046654961 Hartree
78	RY(1)C1 s(27.31%)p2.41(65.73%)d0.25(6.96%)	0.003036511	1.104132992 Hartree
79	RY(2)C1 s(22.45%)p2.86(64.27%)d0.59(13.28%)	0.001657826	1.431568924 Hartree
80	RY(3)C1 s(0.00%)p1.00(76.57%)d0.31(23.43%)	0.001416908	1.053760730 Hartree
81	RY(4)C1 s(10.72%)p4.14(44.39%)d4.19(44.89%)	0.001027152	1.626716452 Hartree
82	RY(5)C1 s(6.56%)p9.87(64.77%)d4.37(28.67%)	0.000664583	1.496542239 Hartree
83	RY(6)C1 s(0.00%)p1.00(17.89%)d4.59(82.11%)	0.000614148	1.827415404 Hartree
84	RY(7)C1 s(21.00%)p1.63(34.14%)d2.14(44.86%)	0.000245847	5.119417338 Hartree
85	RY(8)C1 s(27.44%)p0.53(14.64%)d2.11(57.93%)	0.000086176	2.983109507 Hartree
86	RY(9)C1 s(0.00%)p1.00(13.07%)d6.65(86.93%)	0.000045532	1.865772456 Hartree
87	RY(10)C1 s(15.33%)p1.61(24.67%)d3.91(60.00%)	0.000043637	5.127573807 Hartree
88	RY(11)C1 s(0.00%)p1.00(21.19%)d3.72(78.81%)	0.000032384	2.419023007 Hartree
89	RY(12)C1 s(27.09%)p2.43(65.92%)d0.26(6.99%)	0.000012184	3.040157771 Hartree
90	RY(13)C1 s(2.87%)p14.05(40.37%)d19.75(56.76%)	0.000005110	2.998125059 Hartree
91	RY(14)C1 s(62.78%)p0.34(21.04%)d0.26(16.17%)	0.000003007	1.900482771 Hartree
92	RY(15)C1 s(40.43%)p0.56(22.72%)d0.91(36.85%)	0.000000773	7.037328072 Hartree
93	RY(16)C1 s(1.43%)p13.88(19.78%)d55.28(78.80%)	0.000000501	2.862263927 Hartree
94	RY(17)C1 s(10.28%)p6.06(62.36%)d2.66(27.36%)	0.000000150	3.920590821 Hartree
95	RY(18)C1 s(0.00%)p1.00(3.98%)d24.15(96.02%)	0.000000040	2.574905434 Hartree
96	RY(19)C1 s(0.00%)p1.00(85.54%)d0.17(14.46%)	0.000000003	3.177160901 Hartree
97	RY(20)C1 s(0.00%)p1.00(81.90%)d0.22(18.10%)	0.000000264	0.899332499 Hartree
98	RY(21)C1 s(22.80%)p2.05(46.64%)d1.34(30.57%)	0.000000213	4.993529428 Hartree
99	RY(22)C1 s(1.29%)p7.12(9.16%)d69.57(89.55%)	0.000000027	3.180867475 Hartree
100	RY(1)O2 s(18.11%)p4.16(75.26%)d0.37(6.63%)	0.004713748	0.857571307 Hartree
101	RY(2)O2 s(0.00%)p1.00(97.38%)d0.03(2.62%)	0.003201705	0.595147833 Hartree
102	RY(3)O2 s(6.12%)p15.01(91.88%)d0.33(2.00%)	0.002361997	1.465419331 Hartree
103	RY(4)O2 s(33.36%)p1.91(63.70%)d0.09(2.94%)	0.000495257	1.644948053 Hartree
104	RY(5)O2 s(28.23%)p2.13(60.13%)d0.41(11.63%)	0.000397494	1.809400347 Hartree
105	RY(6)O2 s(25.85%)p0.77(19.98%)d2.10(54.16%)	0.000233272	2.843037151 Hartree
106	RY(7)O2 s(23.62%)p1.02(24.11%)d2.21(52.27%)	0.000150191	2.184334527 Hartree
107	RY(8)O2 s(0.00%)p1.00(18.97%)d4.27(81.03%)	0.000125651	2.788031995 Hartree
108	RY(9)O2 s(0.00%)p1.00(25.97%)d2.85(74.03%)	0.000053013	1.887467354 Hartree
109	RY(10)O2 s(36.89%)p0.57(20.93%)d1.14(42.18%)	0.000046222	2.348100036 Hartree
110	RY(11)O2 s(11.64%)p2.41(28.09%)d5.18(60.27%)	0.000033512	2.181518054 Hartree
111	RY(12)O2 s(0.00%)p1.00(8.74%)d10.44(91.26%)	0.000018054	3.330826021 Hartree
112	RY(13)O2 s(11.73%)p2.20(25.84%)d5.32(62.43%)	0.000007907	5.901677872 Hartree
113	RY(14)O2 s(0.27%)p99.99(80.81%)d69.10(18.91%)	0.000004575	4.898502921 Hartree
114	RY(15)O2 s(0.00%)p1.00(48.56%)d1.06(51.44%)	0.000003064	3.540383146 Hartree
115	RY(16)O2 s(1.59%)p46.16(73.28%)d15.83(25.13%)	0.000000679	4.826694305 Hartree
116	RY(17)O2 s(80.55%)p0.01(0.96%)d0.23(18.49%)	0.000000005	41.176226619 Hartree
117	RY(18)O2 s(0.00%)p1.00(1.42%)d69.65(98.58%)	0.000000000	6.763751394 Hartree
118	RY(19)O2 s(0.00%)p1.00(99.08%)d0.01(0.92%)	0.000000005	4.913729499 Hartree
119	RY(20)O2 s(4.30%)p2.48(10.66%)d19.77(85.04%)	0.000000241	7.756243961 Hartree
120	RY(21)O2 s(0.88%)p17.32(15.32%)d94.74(83.80%)	0.000000957	2.559360565 Hartree
121	RY(22)O2 s(16.88%)p0.56(9.50%)d4.36(73.62%)	0.000000071	12.498309199 Hartree
122	RY(1)C3 s(7.19%)p12.89(92.61%)d0.03(0.20%)	0.018446242	1.135629377 Hartree
123	RY(2)C3 s(6.19%)p11.93(73.80%)d3.24(20.01%)	0.005659430	1.441052578 Hartree
124	RY(3)C3 s(2.91%)p6.20(18.03%)d27.16(79.05%)	0.003291644	2.600649054 Hartree
125	RY(4)C3 s(0.00%)p1.00(0.94%)d99.99(99.06%)	0.002763574	2.193508976 Hartree
126	RY(5)C3 s(0.00%)p1.00(4.48%)d21.33(95.52%)	0.001179791	1.543290433 Hartree
127	RY(6)C3 s(10.23%)p1.83(18.70%)d6.94(71.07%)	0.001090354	3.298889304 Hartree
128	RY(7)C3 s(30.75%)p0.96(29.38%)d1.30(39.87%)	0.000617061	3.193192952 Hartree
129	RY(8)C3 s(10.75%)p2.76(29.69%)d5.54(59.56%)	0.000419910	4.447578533 Hartree
130	RY(9)C3 s(24.08%)p2.90(69.81%)d0.25(6.11%)	0.000284302	2.126324129 Hartree
131	RY(10)C3 s(0.00%)p1.00(86.62%)d0.15(13.38%)	0.000144448	0.783990658 Hartree
132	RY(11)C3 s(5.38%)p5.71(30.72%)d11.89(63.91%)	0.000104294	4.334491722 Hartree
133	RY(12)C3 s(0.00%)p1.00(81.68%)d0.22(18.32%)	0.000051586	0.848266725 Hartree
134	RY(13)C3 s(55.01%)p0.26(14.55%)d0.55(30.43%)	0.000032339	4.995115515 Hartree
135	RY(14)C3 s(31.82%)p0.65(20.66%)d1.49(47.52%)	0.000018470	2.012011006 Hartree
136	RY(15)C3 s(19.49%)p2.74(53.47%)d1.39(27.04%)	0.000011292	5.644964040 Hartree
137	RY(16)C3 s(0.00%)p1.00(26.59%)d2.76(73.41%)	0.000006891	2.355349284 Hartree
138	RY(17)C3 s(5.74%)p9.34(53.61%)d7.08(40.65%)	0.000006112	2.725746637 Hartree
139	RY(18)C3 s(2.31%)p29.13(67.16%)d13.24(30.53%)	0.000003264	2.107021290 Hartree
140	RY(19)C3 s(83.56%)p0.10(7.96%)d0.10(8.47%)	0.000002772	2.132956157 Hartree
141	RY(20)C3 s(4.63%)p4.35(20.15%)d16.23(75.21%)	0.000001510	2.949963250 Hartree
142	RY(21)C3 s(0.00%)p1.00(39.51%)d1.53(60.49%)	0.000000381	2.416092910 Hartree
143	RY(22)C3 s(0.00%)p1.00(60.38%)d0.66(39.62%)	0.000000010	2.707647992 Hartree
144	RY(1)C4 s(1.87%)p45.23(84.52%)d7.28(13.61%)	0.004573900	1.226130590 Hartree
145	RY(2)C4 s(0.00%)p1.00(93.20%)d0.07(6.80%)	0.003647291	0.891766249 Hartree
146	RY(3)C4 s(0.00%)p1.00(92.77%)d0.08(7.23%)	0.001367015	0.441008068 Hartree
147	RY(4)C4 s(61.32%)p0.39(24.04%)d0.24(14.64%)	0.000933262	3.042871123 Hartree
148	RY(5)C4 s(14.60%)p4.85(70.75%)d1.00(14.65%)	0.000467610	2.809663626 Hartree
149	RY(6)C4 s(1.27%)p10.25(13.00%)d67.57(85.73%)	0.000258982	2.645590657 Hartree
150	RY(7)C4 s(0.00%)p1.00(1.26%)d78.52(98.74%)	0.000231780	1.729020952 Hartree
151	RY(8)C4 s(0.00%)p1.00(24.13%)d3.14(75.87%)	0.000146522	0.996722842 Hartree
152	RY(9)C4 s(9.97%)p4.78(47.68%)d4.25(42.35%)	0.000137838	2.505219436 Hartree
153	RY(10)C4 s(8.72%)p3.44(29.98%)d7.03(61.30%)	0.000075356	2.326063443 Hartree
154	RY(11)C4 s(0.03%)p99.99(58.28%)d99.99(41.69%)	0.000043312	2.189969008 Hartree
155	RY(12)C4 s(0.94%)p56.83(53.70%)d48.00(45.35%)	0.000032022	2.935643290 Hartree
156	RY(13)C4 s(1.54%)p36.47(56.23%)d27.39(42.23%)	0.000025730	3.038469496 Hartree
157	RY(14)C4 s(0.00%)p1.00(35.34%)d1.83(64.66%)	0.000018057	1.629907748 Hartree
158	RY(15)C4 s(0.19%)p99.99(44.20%)d99.99(55.61%)	0.000015867	3.496073720 Hartree
159	RY(16)C4 s(1.20%)p19.18(22.98%)d63.28(75.82%)	0.000007926	2.021710226 Hartree
160	RY(17)C4 s(0.00%)p1.00(64.80%)d0.54(35.20%)	0.000002492	1.845885016 Hartree
161	RY(18)C4 s(17.69%)p0.02(0.40%)d4.63(81.91%)	0.000002296	5.914512667 Hartree
162	RY(19)C4 s(80.86%)p0.01(1.19%)d0.22(17.95%)	0.000000638	17.335493723 Hartree
163	RY(20)C4 s(0.00%)p1.00(80.58%)d0.24(19.42%)	0.000000580	2.503053792 Hartree
164	RY(21)C4 s(0.00%)p1.00(1.16%)d84.95(98.84%)	0.000000002	3.339368819 Hartree
165	RY(1)C5 s(3.83%)p22.66(86.75%)d2.46(9.42%)	0.006713001	1.146947592 Hartree
166	RY(2)C5 s(0.27%)p99.99(93.80%)d21.98(5.93%)	0.003529590	0.917820041 Hartree
167	RY(3)C5 s(0.00%)p1.00(46.83%)d1.14(53.17%)	0.001069185	1.084605234 Hartree
168	RY(4)C5 s(64.84%)p0.32(20.87%)d0.22(14.30%)	0.000749738	1.762445700 Hartree
169	RY(5)C5 s(1.23%)p22.29(27.34%)d58.24(71.43%)	0.000380410	3.580086893 Hartree
170	RY(6)C5 s(2.61%)p6.51(16.98%)d30.81(80.41%)	0.000276666	2.885023098 Hartree
171	RY(7)C5 s(1.55%)p36.94(57.10%)d26.76(41.36%)	0.000194135	2.470955404 Hartree
172	RY(8)C5 s(0.00%)p1.00(51.72%)d0.93(48.28%)	0.000178615	1.304221836 Hartree
173	RY(9)C5 s(13.20%)p3.46(45.66%)d3.12(41.14%)	0.000114533	2.446302524 Hartree
174	RY(10)C5 s(10.75%)p4.40(47.32%)d3.90(41.93%)	0.000088489	2.292259963 Hartree
175	RY(11)C5 s(0.00%)p1.00(3.45%)d28.02(96.55%)	0.000077614	1.003172059 Hartree
176	RY(12)C5 s(12.28%)p3.93(48.27%)d3.21(39.44%)	0.000048192	3.446411554 Hartree
177	RY(13)C5 s(0.00%)p1.00(11.63%)d7.60(88.37%)	0.000034092	2.300518985 Hartree
178	RY(14)C5 s(19.01%)p3.06(58.25%)d1.20(22.74%)	0.000026798	5.710920073 Hartree
179	RY(15)C5 s(4.25%)p10.04(42.62%)d12.52(53.13%)	0.000011000	2.295000652 Hartree
180	RY(16)C5 s(28.38%)p0.66(18.85%)d1.86(52.77%)	0.000008880	4.255525346 Hartree
181	RY(17)C5 s(33.33%)p0.42(14.15%)d1.58(52.52%)	0.000001009	8.338070811 Hartree
182	RY(18)C5 s(0.00%)p1.00(84.81%)d0.18(15.19%)	0.000001636	0.684053592 Hartree
183	RY(19)C5 s(63.55%)p0.12(7.87%)d0.45(28.58%)	0.000002551	7.337205830 Hartree
184	RY(20)C5 s(40.89%)p0.35(14.44%)d1.09(44.68%)	0.000002299	4.199221631 Hartree
185	RY(21)C5 s(0.00%)p1.00(89.01%)d0.12(10.99%)	0.000000061	2.897510555 Hartree
186	RY(22)C5 s(0.00%)p1.00(12.60%)d6.94(87.40%)	0.000000004	3.268990560 Hartree
187	RY(1)C6 s(0.13%)p99.99(91.75%)d60.71(8.11%)	0.008136104	1.263951601 Hartree
188	RY(2)C6 s(6.96%)p10.86(75.65%)d2.50(17.38%)	0.004542093	1.437055955 Hartree
189	RY(3)C6 s(0.00%)p1.00(82.79%)d0.21(17.21%)	0.000798515	0.756074825 Hartree
190	RY(4)C6 s(2.43%)p3.19(7.76%)d36.95(89.80%)	0.000713728	2.820106454 Hartree
191	RY(5)C6 s(0.00%)p1.00(14.79%)d5.76(85.21%)	0.000574847	1.433064576 Hartree
192	RY(6)C6 s(7.55%)p4.70(35.51%)d7.54(56.93%)	0.000561238	3.093390472 Hartree
193	RY(7)C6 s(0.00%)p1.00(5.62%)d16.80(94.38%)	0.000449854	2.290648450 Hartree
194	RY(8)C6 s(22.34%)p1.48(33.05%)d2.00(44.61%)	0.000403785	2.140594750 Hartree
195	RY(9)C6 s(1.38%)p51.09(70.53%)d20.35(28.09%)	0.000218785	2.393194787 Hartree
196	RY(10)C6 s(36.91%)p1.10(40.48%)d0.61(22.61%)	0.000141634	2.898701787 Hartree
197	RY(11)C6 s(4.72%)p7.32(34.55%)d12.87(60.73%)	0.000074824	1.829648409 Hartree
198	RY(12)C6 s(0.67%)p44.48(29.73%)d99.99(69.60%)	0.000038603	2.996159866 Hartree
199	RY(13)C6 s(0.44%)p99.99(60.04%)d89.80(39.52%)	0.000033779	2.470003930 Hartree
200	RY(14)C6 s(5.40%)p13.75(74.31%)d3.76(20.29%)	0.000007448	2.827828248 Hartree
201	RY(15)C6 s(0.00%)p1.00(66.16%)d0.51(33.84%)	0.000003645	1.073895206 Hartree
202	RY(16)C6 s(16.67%)p2.66(44.43%)d2.33(38.90%)	0.000003633	2.648586518 Hartree
203	RY(17)C6 s(18.43%)p0.07(1.32%)d4.35(80.25%)	0.000002026	7.011940561 Hartree
204	RY(18)C6 s(0.00%)p1.00(51.36%)d0.95(48.64%)	0.000000738	2.609337134 Hartree
205	RY(19)C6 s(0.00%)p1.00(53.98%)d0.85(46.02%)	0.000000005	2.537349403 Hartree
206	RY(20)C6 s(0.00%)p1.00(25.32%)d2.95(74.68%)	0.000000001	2.298522997 Hartree
207	RY(21)C6 s(76.20%)p0.01(0.96%)d0.30(22.83%)	0.000000724	14.366875197 Hartree
208	RY(1)C7 s(0.23%)p99.99(88.39%)d48.45(11.38%)	0.005986018	1.405068185 Hartree
209	RY(2)C7 s(4.27%)p18.94(80.85%)d3.49(14.88%)	0.001734697	0.984807084 Hartree
210	RY(3)C7 s(0.00%)p1.00(82.57%)d0.21(17.43%)	0.001083716	0.499933692 Hartree
211	RY(4)C7 s(52.94%)p0.30(16.01%)d0.59(31.04%)	0.000846206	2.147432232 Hartree
212	RY(5)C7 s(0.00%)p1.00(11.16%)d7.96(88.84%)	0.000508291	2.052159404 Hartree
213	RY(6)C7 s(12.52%)p2.72(34.04%)d4.27(53.44%)	0.000357583	2.465612558 Hartree
214	RY(7)C7 s(0.92%)p39.19(35.90%)d68.97(63.18%)	0.000206112	2.796850600 Hartree
215	RY(8)C7 s(3.69%)p16.97(62.70%)d9.10(33.60%)	0.000159991	2.607184817 Hartree
216	RY(9)C7 s(0.00%)p1.00(30.56%)d2.27(69.44%)	0.000089830	0.960601168 Hartree
217	RY(10)C7 s(9.03%)p2.91(26.29%)d7.16(64.67%)	0.000044379	1.802920393 Hartree
218	RY(11)C7 s(23.61%)p1.81(42.77%)d1.42(33.62%)	0.000026109	5.498474832 Hartree
219	RY(12)C7 s(28.64%)p1.55(44.47%)d0.94(26.89%)	0.000019555	3.049034844 Hartree
220	RY(13)C7 s(29.97%)p1.81(54.21%)d0.53(15.83%)	0.000009155	3.615877824 Hartree
221	RY(14)C7 s(32.54%)p0.45(14.51%)d1.63(52.95%)	0.000006188	3.301661733 Hartree
222	RY(15)C7 s(41.40%)p0.68(27.99%)d0.74(30.61%)	0.000003414	5.199933266 Hartree
223	RY(16)C7 s(49.75%)p0.39(19.60%)d0.62(30.65%)	0.000002259	8.153886502 Hartree
224	RY(17)C7 s(0.00%)p1.00(1.06%)d93.58(98.94%)	0.000000000	3.338913247 Hartree
225	RY(18)C7 s(6.03%)p3.66(22.06%)d11.93(71.92%)	0.000000692	4.104197162 Hartree
226	RY(19)C7 s(0.00%)p1.00(16.93%)d4.91(83.07%)	0.000001150	1.665357645 Hartree
227	RY(20)C7 s(4.58%)p6.62(30.34%)d14.21(65.08%)	0.000001619	3.366078854 Hartree
228	RY(21)C7 s(0.00%)p1.00(70.13%)d0.43(29.87%)	0.000000021	2.250250835 Hartree
229	RY(22)C7 s(0.00%)p1.00(87.64%)d0.14(12.36%)	0.000000124	1.705030624 Hartree
230	RY(1)C8 s(0.13%)p99.99(85.20%)d99.99(14.67%)	0.006107587	1.356577080 Hartree
231	RY(2)C8 s(0.66%)p99.99(97.42%)d2.90(1.92%)	0.001411745	1.500971017 Hartree
232	RY(3)C8 s(0.00%)p1.00(82.28%)d0.22(17.72%)	0.000945914	0.395935670 Hartree
233	RY(4)C8 s(36.38%)p0.20(7.11%)d1.55(56.52%)	0.000489250	2.097450869 Hartree
234	RY(5)C8 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000409232	2.517538898 Hartree
235	RY(6)C8 s(0.81%)p36.72(29.74%)d85.76(69.45%)	0.000313923	2.638449981 Hartree
236	RY(7)C8 s(6.09%)p3.30(20.12%)d12.11(73.78%)	0.000097236	3.185274963 Hartree
237	RY(8)C8 s(33.38%)p1.35(45.17%)d0.64(21.45%)	0.000049803	4.677328823 Hartree
238	RY(9)C8 s(39.62%)p0.25(10.00%)d1.27(50.39%)	0.000039149	1.448171071 Hartree
239	RY(10)C8 s(24.65%)p2.42(59.55%)d0.64(15.81%)	0.000017791	5.607187775 Hartree
240	RY(11)C8 s(1.56%)p15.82(24.73%)d47.17(73.71%)	0.000009761	3.104873909 Hartree
241	RY(12)C8 s(0.00%)p1.00(17.91%)d4.58(82.09%)	0.000007490	0.945127400 Hartree
242	RY(13)C8 s(60.09%)p0.55(33.28%)d0.11(6.63%)	0.000006653	2.698711087 Hartree
243	RY(14)C8 s(9.56%)p3.69(35.26%)d5.78(55.18%)	0.000003002	2.877932120 Hartree
244	RY(15)C8 s(21.80%)p1.03(22.40%)d2.56(55.80%)	0.000001523	4.984655875 Hartree
245	RY(16)C8 s(18.40%)p2.77(51.00%)d1.66(30.60%)	0.000002380	4.601414624 Hartree
246	RY(17)C8 s(0.00%)p1.00(97.32%)d0.03(2.68%)	0.000000457	0.519403103 Hartree
247	RY(18)C8 s(0.00%)p1.00(79.29%)d0.26(20.71%)	0.000000001	2.675999427 Hartree
248	RY(19)C8 s(12.77%)p3.70(47.27%)d3.13(39.96%)	0.000000440	2.428747688 Hartree
249	RY(20)C8 s(0.00%)p1.00(13.15%)d6.61(86.85%)	0.000000006	2.193866679 Hartree
250	RY(21)C8 s(0.00%)p1.00(9.83%)d9.18(90.17%)	0.000000000	3.175762500 Hartree
251	RY(22)C8 s(34.26%)p0.93(31.89%)d0.99(33.85%)	0.000000272	7.308602907 Hartree
252	RY(1)C9 s(0.19%)p99.99(85.93%)d72.02(13.87%)	0.006088229	1.364865342 Hartree
253	RY(2)C9 s(0.05%)p99.99(97.22%)d56.25(2.73%)	0.001439587	1.311658658 Hartree
254	RY(3)C9 s(0.00%)p1.00(82.96%)d0.21(17.04%)	0.001152216	0.391850631 Hartree
255	RY(4)C9 s(32.04%)p0.20(6.43%)d1.92(61.53%)	0.000597797	2.003669132 Hartree
256	RY(5)C9 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000408706	2.548490151 Hartree
257	RY(6)C9 s(0.34%)p99.99(39.20%)d99.99(60.47%)	0.000403178	2.173039031 Hartree
258	RY(7)C9 s(6.41%)p3.03(19.43%)d11.58(74.17%)	0.000081331	3.302090869 Hartree
259	RY(8)C9 s(45.22%)p0.96(43.23%)d0.26(11.55%)	0.000053596	2.127418860 Hartree
260	RY(9)C9 s(5.06%)p15.90(80.42%)d2.87(14.53%)	0.000042758	1.949789605 Hartree
261	RY(10)C9 s(34.40%)p0.85(29.28%)d1.06(36.32%)	0.000017644	2.493945109 Hartree
262	RY(11)C9 s(1.19%)p4.18(4.97%)d79.03(93.84%)	0.000012657	2.843794059 Hartree
263	RY(12)C9 s(54.20%)p0.27(14.68%)d0.57(31.12%)	0.000008149	4.404335260 Hartree
264	RY(13)C9 s(19.94%)p1.91(38.14%)d2.10(41.93%)	0.000002951	2.080424494 Hartree
265	RY(14)C9 s(0.00%)p1.00(85.22%)d0.17(14.78%)	0.000002455	0.709766307 Hartree
266	RY(15)C9 s(13.43%)p1.30(17.52%)d5.14(69.04%)	0.000001834	3.790870148 Hartree
267	RY(16)C9 s(28.38%)p1.61(45.70%)d0.91(25.92%)	0.000000123	7.811657685 Hartree
268	RY(17)C9 s(58.76%)p0.43(25.25%)d0.27(15.99%)	0.000000089	12.941541093 Hartree
269	RY(18)C9 s(0.56%)p94.60(52.76%)d83.71(46.69%)	0.000000257	2.977947023 Hartree
270	RY(19)C9 s(0.00%)p1.00(40.76%)d1.45(59.24%)	0.000000089	1.390464782 Hartree
271	RY(20)C9 s(0.00%)p1.00(29.93%)d2.34(70.07%)	0.000000003	1.609450858 Hartree
272	RY(21)C9 s(0.00%)p1.00(3.56%)d27.11(96.44%)	0.000000000	3.270512801 Hartree
273	RY(22)C9 s(0.00%)p1.00(57.38%)d0.74(42.62%)	0.000000007	2.452892282 Hartree
274	RY(1)C10 s(0.12%)p99.99(85.65%)d99.99(14.23%)	0.006186623	1.349613857 Hartree
275	RY(2)C10 s(0.15%)p99.99(97.95%)d12.72(1.90%)	0.001416108	1.440412813 Hartree
276	RY(3)C10 s(0.00%)p1.00(81.90%)d0.22(18.10%)	0.000926441	0.390867470 Hartree
277	RY(4)C10 s(34.19%)p0.21(7.28%)d1.71(58.53%)	0.000502890	2.094780170 Hartree
278	RY(5)C10 s(0.00%)p1.00(3.28%)d29.50(96.72%)	0.000454400	2.373674067 Hartree
279	RY(6)C10 s(1.31%)p18.39(24.17%)d56.69(74.51%)	0.000317751	2.773490012 Hartree
280	RY(7)C10 s(3.24%)p6.69(21.66%)d23.21(75.11%)	0.000098654	2.644425811 Hartree
281	RY(8)C10 s(27.51%)p1.93(53.05%)d0.71(19.44%)	0.000058318	4.571699447 Hartree
282	RY(9)C10 s(49.05%)p0.34(16.65%)d0.70(34.30%)	0.000033013	3.325446960 Hartree
283	RY(10)C10 s(47.16%)p0.91(43.12%)d0.21(9.72%)	0.000027957	3.445625916 Hartree
284	RY(11)C10 s(0.00%)p1.00(24.84%)d3.03(75.16%)	0.000020666	1.254350858 Hartree
285	RY(12)C10 s(6.33%)p7.10(44.93%)d7.71(48.74%)	0.000011423	3.124040079 Hartree
286	RY(13)C10 s(16.65%)p2.15(35.80%)d2.86(47.55%)	0.000005200	3.548714844 Hartree
287	RY(14)C10 s(5.45%)p13.67(74.49%)d3.68(20.06%)	0.000003301	2.256129449 Hartree
288	RY(15)C10 s(15.24%)p2.19(33.30%)d3.38(51.47%)	0.000002508	2.056963218 Hartree
289	RY(16)C10 s(45.66%)p0.30(13.83%)d0.89(40.51%)	0.000002082	6.670728368 Hartree
290	RY(17)C10 s(27.85%)p1.17(32.67%)d1.42(39.48%)	0.000000405	6.421727391 Hartree
291	RY(18)C10 s(0.00%)p1.00(11.11%)d8.00(88.89%)	0.000000000	3.218375954 Hartree
292	RY(19)C10 s(0.00%)p1.00(3.80%)d25.34(96.20%)	0.000000014	1.863212716 Hartree
293	RY(20)C10 s(0.00%)p1.00(88.67%)d0.13(11.33%)	0.000000468	0.491066957 Hartree
294	RY(21)C10 s(20.25%)p0.77(15.58%)d3.17(64.17%)	0.000001010	6.232988511 Hartree
295	RY(22)C10 s(0.00%)p1.00(86.44%)d0.16(13.56%)	0.000000003	2.831409771 Hartree
296	RY(1)C11 s(0.27%)p99.99(87.74%)d44.54(11.99%)	0.005967701	1.337020830 Hartree
297	RY(2)C11 s(6.63%)p12.88(85.42%)d1.20(7.95%)	0.001879651	1.256835758 Hartree
298	RY(3)C11 s(0.00%)p1.00(77.47%)d0.29(22.53%)	0.001074063	0.530344097 Hartree
299	RY(4)C11 s(57.86%)p0.25(14.70%)d0.47(27.44%)	0.000817708	2.375710318 Hartree
300	RY(5)C11 s(0.00%)p1.00(11.29%)d7.86(88.71%)	0.000440490	1.993869636 Hartree
301	RY(6)C11 s(8.75%)p2.51(21.92%)d7.93(69.33%)	0.000391393	2.704706363 Hartree
302	RY(7)C11 s(3.96%)p9.23(36.55%)d15.01(59.49%)	0.000244907	3.188493368 Hartree
303	RY(8)C11 s(4.19%)p12.66(53.01%)d10.23(42.81%)	0.000127262	3.149778972 Hartree
304	RY(9)C11 s(0.00%)p1.00(42.54%)d1.35(57.46%)	0.000082299	1.063372485 Hartree
305	RY(10)C11 s(8.22%)p7.68(63.09%)d3.49(28.69%)	0.000078583	1.612588740 Hartree
306	RY(11)C11 s(1.27%)p40.51(51.61%)d36.98(47.12%)	0.000032770	2.592004967 Hartree
307	RY(12)C11 s(22.58%)p0.31(6.92%)d3.12(70.50%)	0.000019352	3.907130670 Hartree
308	RY(13)C11 s(58.39%)p0.39(22.78%)d0.32(18.83%)	0.000014682	10.522102464 Hartree
309	RY(14)C11 s(30.42%)p1.47(44.77%)d0.82(24.81%)	0.000012048	4.967287402 Hartree
310	RY(15)C11 s(48.66%)p0.52(25.38%)d0.53(25.96%)	0.000006748	2.005449410 Hartree
311	RY(16)C11 s(6.94%)p4.98(34.56%)d8.43(58.50%)	0.000002961	3.341022390 Hartree
312	RY(17)C11 s(0.00%)p1.00(25.18%)d2.97(74.82%)	0.000001920	2.089690408 Hartree
313	RY(18)C11 s(41.33%)p0.52(21.39%)d0.90(37.28%)	0.000001376	3.384597133 Hartree
314	RY(19)C11 s(0.00%)p1.00(43.75%)d1.29(56.25%)	0.000000117	1.116378014 Hartree
315	RY(20)C11 s(0.00%)p1.00(5.67%)d16.62(94.33%)	0.000000001	3.174976303 Hartree
316	RY(21)C11 s(0.00%)p1.00(94.15%)d0.06(5.85%)	0.000000013	2.533741188 Hartree
317	RY(22)C11 s(0.67%)p45.55(30.30%)d99.99(69.03%)	0.000000475	3.011111528 Hartree
318	RY(1)H12 s(96.00%)p0.04(4.00%)	0.000838236	0.882696109 Hartree
319	RY(2)H12 s(56.85%)p0.76(43.15%)	0.000227862	2.689750735 Hartree
320	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000155058	1.814390834 Hartree
321	RY(4)H12 s(0.62%)p99.99(99.38%)	0.000083723	2.284627785 Hartree
322	RY(5)H12 s(46.61%)p1.15(53.39%)	0.000042920	2.179079163 Hartree
323	RY(1)H13 s(90.53%)p0.10(9.47%)	0.000963767	1.131353142 Hartree
324	RY(2)H13 s(60.51%)p0.65(39.49%)	0.000157223	2.475709173 Hartree
325	RY(3)H13 s(0.00%)p1.00(100.00%)	0.000139301	1.791333748 Hartree
326	RY(4)H13 s(0.74%)p99.99(99.26%)	0.000070478	2.257137930 Hartree
327	RY(5)H13 s(48.30%)p1.07(51.70%)	0.000023987	2.156786114 Hartree
328	RY(1)H14 s(87.71%)p0.14(12.29%)	0.000756812	1.190010686 Hartree
329	RY(2)H14 s(0.00%)p1.00(100.00%)	0.000138560	1.802198136 Hartree
330	RY(3)H14 s(59.22%)p0.69(40.78%)	0.000134719	2.375953200 Hartree
331	RY(4)H14 s(0.27%)p99.99(99.73%)	0.000072849	2.283997063 Hartree
332	RY(5)H14 s(52.87%)p0.89(47.13%)	0.000021086	2.152340487 Hartree
333	RY(1)H15 s(91.41%)p0.09(8.59%)	0.000844102	1.135315640 Hartree
334	RY(2)H15 s(58.90%)p0.70(41.10%)	0.000155421	2.484427580 Hartree
335	RY(3)H15 s(0.00%)p1.00(100.00%)	0.000141302	1.806223876 Hartree
336	RY(4)H15 s(0.36%)p99.99(99.64%)	0.000072382	2.264284049 Hartree
337	RY(5)H15 s(49.40%)p1.02(50.60%)	0.000026847	2.192122265 Hartree
338	RY(1)H16 s(90.83%)p0.10(9.17%)	0.000740031	0.987979698 Hartree
339	RY(2)H16 s(70.92%)p0.41(29.08%)	0.000217620	2.526899477 Hartree
340	RY(3)H16 s(0.00%)p1.00(100.00%)	0.000143877	1.796337538 Hartree
341	RY(4)H16 s(3.46%)p27.90(96.54%)	0.000061332	2.249446690 Hartree
342	RY(5)H16 s(34.87%)p1.87(65.13%)	0.000030307	2.176841465 Hartree
343	RY(1)H17 s(97.65%)p0.02(2.35%)	0.001189606	0.838733781 Hartree
344	RY(2)H17 s(69.13%)p0.45(30.87%)	0.000200140	2.633045576 Hartree
345	RY(3)H17 s(0.00%)p1.00(100.00%)	0.000115431	1.788147506 Hartree
346	RY(4)H17 s(1.21%)p81.77(98.79%)	0.000090236	2.273524354 Hartree
347	RY(5)H17 s(32.11%)p2.11(67.89%)	0.000038444	2.129232429 Hartree
348	RY(1)H18 s(97.29%)p0.03(2.71%)	0.001195795	0.907052107 Hartree
349	RY(2)H18 s(58.77%)p0.70(41.23%)	0.000217673	2.705353743 Hartree
350	RY(3)H18 s(0.00%)p1.00(100.00%)	0.000147545	1.806075854 Hartree
351	RY(4)H18 s(0.86%)p99.99(99.14%)	0.000062950	2.271899243 Hartree
352	RY(5)H18 s(43.16%)p1.32(56.84%)	0.000030275	2.144074987 Hartree
353	RY(1)O19 s(1.16%)p82.85(95.70%)d2.72(3.14%)	0.001604662	0.926035949 Hartree
354	RY(2)O19 s(0.00%)p1.00(98.42%)d0.02(1.58%)	0.001305785	0.543974803 Hartree
355	RY(3)O19 s(7.14%)p10.00(71.39%)d3.01(21.47%)	0.000275633	0.998858686 Hartree
356	RY(4)O19 s(28.19%)p0.79(22.18%)d1.76(49.63%)	0.000151221	2.972105107 Hartree
357	RY(5)O19 s(57.68%)p0.43(24.72%)d0.31(17.61%)	0.000114817	4.745185039 Hartree
358	RY(6)O19 s(0.00%)p1.00(2.07%)d47.28(97.93%)	0.000094161	1.609385995 Hartree
359	RY(7)O19 s(0.05%)p99.99(86.04%)d99.99(13.91%)	0.000064223	1.585436838 Hartree
360	RY(8)O19 s(8.63%)p4.72(40.69%)d5.87(50.68%)	0.000051312	1.333337650 Hartree
361	RY(9)O19 s(37.08%)p0.62(22.81%)d1.08(40.11%)	0.000028589	1.894910948 Hartree
362	RY(10)O19 s(0.00%)p1.00(94.33%)d0.06(5.67%)	0.000021022	1.250671691 Hartree
363	RY(11)O19 s(10.38%)p1.69(17.53%)d6.94(72.09%)	0.000012438	2.772372946 Hartree
364	RY(12)O19 s(33.37%)p1.60(53.24%)d0.40(13.39%)	0.000003668	3.477903827 Hartree
365	RY(13)O19 s(21.87%)p2.20(48.07%)d1.38(30.07%)	0.000002436	7.765607656 Hartree
366	RY(14)O19 s(0.00%)p1.00(82.40%)d0.21(17.60%)	0.000000000	4.981550855 Hartree
367	RY(15)O19 s(30.34%)p0.13(4.03%)d2.16(65.63%)	0.000000007	19.098959059 Hartree
368	RY(16)O19 s(11.48%)p3.10(35.61%)d4.61(52.91%)	0.000000553	9.535825408 Hartree
369	RY(17)O19 s(0.00%)p1.00(2.55%)d38.23(97.45%)	0.000000358	3.565171222 Hartree
370	RY(18)O19 s(0.00%)p1.00(18.11%)d4.52(81.89%)	0.000000224	5.086592706 Hartree
371	RY(19)O19 s(16.01%)p2.06(32.95%)d3.19(51.03%)	0.000000416	10.261974841 Hartree
372	RY(20)O19 s(0.00%)p1.00(2.46%)d39.57(97.54%)	0.000000004	6.679075399 Hartree
373	RY(21)O19 s(13.46%)p0.25(3.30%)d6.19(83.24%)	0.000000053	11.606671770 Hartree
374	RY(22)O19 s(23.23%)p1.83(42.54%)d1.47(34.23%)	0.000000116	15.897302272 Hartree
375	RY(1)C20 s(6.90%)p12.89(88.87%)d0.61(4.23%)	0.001928694	0.853612708 Hartree
376	RY(2)C20 s(0.00%)p1.00(82.71%)d0.21(17.29%)	0.000802770	0.849729977 Hartree
377	RY(3)C20 s(31.26%)p1.86(57.99%)d0.34(10.75%)	0.000241767	5.556960196 Hartree
378	RY(4)C20 s(49.42%)p0.19(9.47%)d0.83(41.11%)	0.000103586	3.310706057 Hartree
379	RY(5)C20 s(14.93%)p3.37(50.24%)d2.33(34.83%)	0.000072182	2.276173873 Hartree
380	RY(6)C20 s(0.00%)p1.00(5.40%)d17.51(94.60%)	0.000046307	1.647884796 Hartree
381	RY(7)C20 s(7.24%)p2.00(14.46%)d10.82(78.31%)	0.000023555	1.490438478 Hartree
382	RY(8)C20 s(29.79%)p1.22(36.34%)d1.14(33.87%)	0.000007939	1.535954945 Hartree
383	RY(9)C20 s(0.00%)p1.00(9.07%)d10.03(90.93%)	0.000008909	1.173334573 Hartree
384	RY(10)C20 s(51.93%)p0.73(37.71%)d0.20(10.36%)	0.000004168	5.607016733 Hartree
385	RY(11)C20 s(0.00%)p1.00(17.23%)d4.80(82.77%)	0.000003263	2.665238345 Hartree
386	RY(12)C20 s(26.44%)p0.14(3.73%)d2.64(69.83%)	0.000002357	2.426107822 Hartree
387	RY(13)C20 s(0.84%)p69.93(58.93%)d47.74(40.23%)	0.000000871	2.274114480 Hartree
388	RY(14)C20 s(13.32%)p4.41(58.69%)d2.10(27.98%)	0.000000578	2.509874580 Hartree
389	RY(15)C20 s(0.00%)p1.00(90.00%)d0.11(10.00%)	0.000000302	0.692008066 Hartree
390	RY(16)C20 s(0.00%)p1.00(69.26%)d0.44(30.74%)	0.000000001	3.151008299 Hartree
391	RY(17)C20 s(0.80%)p5.75(4.62%)d99.99(94.57%)	0.000000009	3.416210293 Hartree
392	RY(18)C20 s(8.05%)p9.20(74.13%)d2.21(17.82%)	0.000000042	4.645721599 Hartree
393	RY(19)C20 s(0.00%)p1.00(26.47%)d2.78(73.53%)	0.000000000	3.445206516 Hartree
394	RY(20)C20 s(27.13%)p2.26(61.35%)d0.42(11.52%)	0.000000445	0.965962773 Hartree
395	RY(21)C20 s(31.82%)p1.22(38.91%)d0.92(29.28%)	0.000000075	6.224278687 Hartree
396	RY(22)C20 s(0.10%)p49.83(4.92%)d99.99(94.98%)	0.000000011	3.703412748 Hartree
397	RY(1)H21 s(95.28%)p0.05(4.72%)	0.000608532	0.523557051 Hartree
398	RY(2)H21 s(33.44%)p1.99(66.56%)	0.000089172	2.129857613 Hartree
399	RY(3)H21 s(0.00%)p1.00(100.00%)	0.000040053	1.879173846 Hartree
400	RY(4)H21 s(54.46%)p0.84(45.54%)	0.000035855	2.315082319 Hartree
401	RY(5)H21 s(16.87%)p4.93(83.13%)	0.000011826	2.234526218 Hartree
402	RY(1)H22 s(98.84%)p0.01(1.16%)	0.001116773	0.551545603 Hartree
403	RY(2)H22 s(67.33%)p0.49(32.67%)	0.000102295	2.441050362 Hartree
404	RY(3)H22 s(1.31%)p75.24(98.69%)	0.000070254	1.973286823 Hartree
405	RY(4)H22 s(0.79%)p99.99(99.21%)	0.000032837	2.054622421 Hartree
406	RY(5)H22 s(31.77%)p2.15(68.23%)	0.000013630	2.099231933 Hartree
407	RY(1)H23 s(98.84%)p0.01(1.16%)	0.001116773	0.551545603 Hartree
408	RY(2)H23 s(67.33%)p0.49(32.67%)	0.000102295	2.441050361 Hartree
409	RY(3)H23 s(1.31%)p75.24(98.69%)	0.000070254	1.973286823 Hartree
410	RY(4)H23 s(0.79%)p99.99(99.21%)	0.000032837	2.054622421 Hartree
411	RY(5)H23 s(31.77%)p2.15(68.23%)	0.000013630	2.099231933 Hartree
412	RY(1)H24 s(98.31%)p0.02(1.69%)	0.001355608	0.516870640 Hartree
413	RY(2)H24 s(36.04%)p1.77(63.96%)	0.000159784	2.119057867 Hartree
414	RY(3)H24 s(14.38%)p5.96(85.62%)	0.000073768	2.423613559 Hartree
415	RY(4)H24 s(30.76%)p2.25(69.24%)	0.000027118	2.160719270 Hartree
416	RY(5)H24 s(20.61%)p3.85(79.39%)	0.000021678	2.194721175 Hartree
417	RY(1)H25 s(98.31%)p0.02(1.69%)	0.001355608	0.516870640 Hartree
418	RY(2)H25 s(36.04%)p1.77(63.96%)	0.000159784	2.119057867 Hartree
419	RY(3)H25 s(14.38%)p5.96(85.62%)	0.000073768	2.423613559 Hartree
420	RY(4)H25 s(30.76%)p2.25(69.24%)	0.000027118	2.160719269 Hartree
421	RY(5)H25 s(20.61%)p3.85(79.39%)	0.000021678	2.194721176 Hartree
422			********** Hartree
423			********** Hartree

Natural Bond Orbitals

Display Range		- / 423
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	253	1.999986391	-10.227387553 Hartree
2	CR(1)O2	254	1.999995522	-19.165783952 Hartree
3	CR(1)C3	255	1.999985116	-10.297120364 Hartree
4	CR(1)C4	256	1.999985783	-10.184636239 Hartree
5	CR(1)C5	257	1.999985899	-10.197464728 Hartree
6	CR(1)C6	258	1.999985956	-10.198136836 Hartree
7	CR(1)C7	259	1.999986485	-10.188134111 Hartree
8	CR(1)C8	260	1.999986989	-10.186391159 Hartree
9	CR(1)C9	261	1.999987217	-10.188158959 Hartree
10	CR(1)C10	262	1.999986998	-10.187176868 Hartree
11	CR(1)C11	263	1.999986321	-10.188308873 Hartree
12	CR(1)O19	264	1.999994999	-19.103777986 Hartree
13	CR(1)C20	265	1.999987609	-10.169629103 Hartree
14	LP(1)O2	266	1.967238696	-0.508161873 Hartree
15	LP(2)O2	267	1.794989857	-0.326390983 Hartree
16	LP(1)O19	268	1.979711775	-0.554689773 Hartree
17	LP(2)O19	269	1.847874073	-0.260828516 Hartree
18	BD(1)C1-O2	270, 271	1.989130593	-0.724194246 Hartree
19	BD(1)C1-C20	272, 273	1.990303763	-0.554437460 Hartree
20	BD(1)C1-H24	274, 275	1.985225534	-0.487898175 Hartree
21	BD(1)C1-H25	276, 277	1.985225534	-0.487898175 Hartree
22	BD(1)O2-C3	278, 279	1.992282522	-0.809324862 Hartree
23	BD(1)C3-C4	280, 281	1.975080457	-0.593065550 Hartree
24	BD(1)C3-O19	282, 283	1.995317175	-0.915886541 Hartree
25	BD(2)C3-O19	284, 285	1.985315409	-0.380560879 Hartree
26	BD(1)C4-C5	286, 287	1.978158264	-0.631541068 Hartree
27	BD(2)C4-C5	288, 289	1.858285309	-0.281391106 Hartree
28	BD(1)C4-H18	290, 291	1.977591077	-0.495612796 Hartree
29	BD(1)C5-C6	292, 293	1.974468255	-0.577608366 Hartree
30	BD(1)C5-H17	294, 295	1.973023826	-0.482466908 Hartree
31	BD(1)C6-C7	296, 297	1.971656942	-0.593247064 Hartree
32	BD(2)C6-C7	298, 299	1.621337003	-0.256995384 Hartree
33	BD(1)C6-C11	300, 301	1.971260394	-0.594237493 Hartree
34	BD(1)C7-C8	302, 303	1.978162974	-0.602400782 Hartree
35	BD(1)C7-H16	304, 305	1.980430854	-0.491002200 Hartree
36	BD(1)C8-C9	306, 307	1.978696548	-0.602854548 Hartree
37	BD(2)C8-C9	308, 309	1.655268283	-0.261280746 Hartree
38	BD(1)C8-H15	310, 311	1.980550313	-0.491164278 Hartree
39	BD(1)C9-C10	312, 313	1.978527927	-0.601149507 Hartree
40	BD(1)C9-H14	314, 315	1.980992158	-0.492686211 Hartree
41	BD(1)C10-C11	316, 317	1.977916331	-0.603860736 Hartree
42	BD(2)C10-C11	318, 319	1.677147941	-0.263007010 Hartree
43	BD(1)C10-H13	320, 321	1.980743119	-0.491500461 Hartree
44	BD(1)C11-H12	322, 323	1.979805778	-0.492634179 Hartree
45	BD(1)C20-H21	324, 325	1.982010754	-0.475180661 Hartree
46	BD(1)C20-H22	326, 327	1.988456935	-0.473871555 Hartree
47	BD(1)C20-H23	328, 329	1.988456935	-0.473871555 Hartree
48	BD*(1)C1-O2		0.031902470	0.256740946 Hartree
49	BD*(1)C1-C20		0.006959889	0.385120445 Hartree
50	BD*(1)C1-H24		0.021207461	0.390460163 Hartree
51	BD*(1)C1-H25		0.021207461	0.390460163 Hartree
52	BD*(1)O2-C3		0.102890773	0.359323108 Hartree
53	BD*(1)C3-C4		0.059139901	0.427058090 Hartree
54	BD*(1)C3-O19		0.020643635	0.617217375 Hartree
55	BD*(2)C3-O19		0.275777654	0.008663443 Hartree
56	BD*(1)C4-C5		0.011656080	0.627406364 Hartree
57	BD*(2)C4-C5		0.102357770	0.034413353 Hartree
58	BD*(1)C4-H18		0.017433104	0.425480412 Hartree
59	BD*(1)C5-C6		0.024633792	0.474273776 Hartree
60	BD*(1)C5-H17		0.017553439	0.424904238 Hartree
61	BD*(1)C6-C7		0.022553702	0.545282139 Hartree
62	BD*(2)C6-C7		0.371756716	0.021939277 Hartree
63	BD*(1)C6-C11		0.026462744	0.544237603 Hartree
64	BD*(1)C7-C8		0.014190461	0.565817820 Hartree
65	BD*(1)C7-H16		0.014215603	0.420975375 Hartree
66	BD*(1)C8-C9		0.015669099	0.563547373 Hartree
67	BD*(2)C8-C9		0.323491620	0.020771083 Hartree
68	BD*(1)C8-H15		0.014232896	0.420829056 Hartree
69	BD*(1)C9-C10		0.015882554	0.556792640 Hartree
70	BD*(1)C9-H14		0.013972187	0.421747257 Hartree
71	BD*(1)C10-C11		0.014132652	0.572721502 Hartree
72	BD*(2)C10-C11		0.296484365	0.022606470 Hartree
73	BD*(1)C10-H13		0.014123980	0.420370324 Hartree
74	BD*(1)C11-H12		0.014942560	0.421036516 Hartree
75	BD*(1)C20-H21		0.004213204	0.390978486 Hartree
76	BD*(1)C20-H22		0.008453943	0.396466587 Hartree
77	BD*(1)C20-H23		0.008453943	0.396466587 Hartree
78	RY(1)C1	330	0.003036511	1.104132992 Hartree
79	RY(2)C1	331	0.001657826	1.431568924 Hartree
80	RY(3)C1	332	0.001416908	1.053760730 Hartree
81	RY(4)C1	333	0.001027152	1.626716452 Hartree
82	RY(5)C1	334	0.000664583	1.496542239 Hartree
83	RY(6)C1	335	0.000614148	1.827415404 Hartree
84	RY(7)C1	336	0.000245847	5.119417338 Hartree
85	RY(8)C1	337	0.000086176	2.983109507 Hartree
86	RY(9)C1	338	0.000045532	1.865772456 Hartree
87	RY(10)C1	339	0.000043637	5.127573807 Hartree
88	RY(11)C1	340	0.000032384	2.419023007 Hartree
89	RY(12)C1	341	0.000012184	3.040157771 Hartree
90	RY(13)C1	342	0.000005110	2.998125059 Hartree
91	RY(14)C1	343	0.000003007	1.900482771 Hartree
92	RY(15)C1	344	0.000000773	7.037328072 Hartree
93	RY(16)C1	345	0.000000501	2.862263927 Hartree
94	RY(17)C1	346	0.000000150	3.920590821 Hartree
95	RY(18)C1	347	0.000000040	2.574905434 Hartree
96	RY(19)C1	348	0.000000003	3.177160901 Hartree
97	RY(20)C1	349	0.000000264	0.899332499 Hartree
98	RY(21)C1	350	0.000000213	4.993529428 Hartree
99	RY(22)C1	351	0.000000027	3.180867475 Hartree
100	RY(1)O2	352	0.004713748	0.857571307 Hartree
101	RY(2)O2	353	0.003201705	0.595147833 Hartree
102	RY(3)O2	354	0.002361997	1.465419331 Hartree
103	RY(4)O2	355	0.000495257	1.644948053 Hartree
104	RY(5)O2	356	0.000397494	1.809400347 Hartree
105	RY(6)O2	357	0.000233272	2.843037151 Hartree
106	RY(7)O2	358	0.000150191	2.184334527 Hartree
107	RY(8)O2	359	0.000125651	2.788031995 Hartree
108	RY(9)O2	360	0.000053013	1.887467354 Hartree
109	RY(10)O2	361	0.000046222	2.348100036 Hartree
110	RY(11)O2	362	0.000033512	2.181518054 Hartree
111	RY(12)O2	363	0.000018054	3.330826021 Hartree
112	RY(13)O2	364	0.000007907	5.901677872 Hartree
113	RY(14)O2	365	0.000004575	4.898502921 Hartree
114	RY(15)O2	366	0.000003064	3.540383146 Hartree
115	RY(16)O2	367	0.000000679	4.826694305 Hartree
116	RY(17)O2	368	0.000000005	41.176226619 Hartree
117	RY(18)O2	369	0.000000000	6.763751394 Hartree
118	RY(19)O2	370	0.000000005	4.913729499 Hartree
119	RY(20)O2	371	0.000000241	7.756243961 Hartree
120	RY(21)O2	372	0.000000957	2.559360565 Hartree
121	RY(22)O2	373	0.000000071	12.498309199 Hartree
122	RY(1)C3	374	0.018446242	1.135629377 Hartree
123	RY(2)C3	375	0.005659430	1.441052578 Hartree
124	RY(3)C3	376	0.003291644	2.600649054 Hartree
125	RY(4)C3	377	0.002763574	2.193508976 Hartree
126	RY(5)C3	378	0.001179791	1.543290433 Hartree
127	RY(6)C3	379	0.001090354	3.298889304 Hartree
128	RY(7)C3	380	0.000617061	3.193192952 Hartree
129	RY(8)C3	381	0.000419910	4.447578533 Hartree
130	RY(9)C3	382	0.000284302	2.126324129 Hartree
131	RY(10)C3	383	0.000144448	0.783990658 Hartree
132	RY(11)C3	384	0.000104294	4.334491722 Hartree
133	RY(12)C3	385	0.000051586	0.848266725 Hartree
134	RY(13)C3	386	0.000032339	4.995115515 Hartree
135	RY(14)C3	387	0.000018470	2.012011006 Hartree
136	RY(15)C3	388	0.000011292	5.644964040 Hartree
137	RY(16)C3	389	0.000006891	2.355349284 Hartree
138	RY(17)C3	390	0.000006112	2.725746637 Hartree
139	RY(18)C3	391	0.000003264	2.107021290 Hartree
140	RY(19)C3	392	0.000002772	2.132956157 Hartree
141	RY(20)C3	393	0.000001510	2.949963250 Hartree
142	RY(21)C3	394	0.000000381	2.416092910 Hartree
143	RY(22)C3	395	0.000000010	2.707647992 Hartree
144	RY(1)C4	396	0.004573900	1.226130590 Hartree
145	RY(2)C4	397	0.003647291	0.891766249 Hartree
146	RY(3)C4	398	0.001367015	0.441008068 Hartree
147	RY(4)C4	399	0.000933262	3.042871123 Hartree
148	RY(5)C4	400	0.000467610	2.809663626 Hartree
149	RY(6)C4	401	0.000258982	2.645590657 Hartree
150	RY(7)C4	402	0.000231780	1.729020952 Hartree
151	RY(8)C4	403	0.000146522	0.996722842 Hartree
152	RY(9)C4	404	0.000137838	2.505219436 Hartree
153	RY(10)C4	405	0.000075356	2.326063443 Hartree
154	RY(11)C4	406	0.000043312	2.189969008 Hartree
155	RY(12)C4	407	0.000032022	2.935643290 Hartree
156	RY(13)C4	408	0.000025730	3.038469496 Hartree
157	RY(14)C4	409	0.000018057	1.629907748 Hartree
158	RY(15)C4	410	0.000015867	3.496073720 Hartree
159	RY(16)C4	411	0.000007926	2.021710226 Hartree
160	RY(17)C4	412	0.000002492	1.845885016 Hartree
161	RY(18)C4	413	0.000002296	5.914512667 Hartree
162	RY(19)C4	414	0.000000638	17.335493723 Hartree
163	RY(20)C4	415	0.000000580	2.503053792 Hartree
164	RY(21)C4	416	0.000000002	3.339368819 Hartree
165	RY(1)C5	417	0.006713001	1.146947592 Hartree
166	RY(2)C5	418	0.003529590	0.917820041 Hartree
167	RY(3)C5	419	0.001069185	1.084605234 Hartree
168	RY(4)C5	420	0.000749738	1.762445700 Hartree
169	RY(5)C5	421	0.000380410	3.580086893 Hartree
170	RY(6)C5	422	0.000276666	2.885023098 Hartree
171	RY(7)C5	423	0.000194135	2.470955404 Hartree
172	RY(8)C5	424	0.000178615	1.304221836 Hartree
173	RY(9)C5	425	0.000114533	2.446302524 Hartree
174	RY(10)C5	426	0.000088489	2.292259963 Hartree
175	RY(11)C5	427	0.000077614	1.003172059 Hartree
176	RY(12)C5	428	0.000048192	3.446411554 Hartree
177	RY(13)C5	429	0.000034092	2.300518985 Hartree
178	RY(14)C5	430	0.000026798	5.710920073 Hartree
179	RY(15)C5	431	0.000011000	2.295000652 Hartree
180	RY(16)C5	432	0.000008880	4.255525346 Hartree
181	RY(17)C5	433	0.000001009	8.338070811 Hartree
182	RY(18)C5	434	0.000001636	0.684053592 Hartree
183	RY(19)C5	435	0.000002551	7.337205830 Hartree
184	RY(20)C5	436	0.000002299	4.199221631 Hartree
185	RY(21)C5	437	0.000000061	2.897510555 Hartree
186	RY(22)C5	438	0.000000004	3.268990560 Hartree
187	RY(1)C6	439	0.008136104	1.263951601 Hartree
188	RY(2)C6	440	0.004542093	1.437055955 Hartree
189	RY(3)C6	441	0.000798515	0.756074825 Hartree
190	RY(4)C6	442	0.000713728	2.820106454 Hartree
191	RY(5)C6	443	0.000574847	1.433064576 Hartree
192	RY(6)C6	444	0.000561238	3.093390472 Hartree
193	RY(7)C6	445	0.000449854	2.290648450 Hartree
194	RY(8)C6	446	0.000403785	2.140594750 Hartree
195	RY(9)C6	447	0.000218785	2.393194787 Hartree
196	RY(10)C6	448	0.000141634	2.898701787 Hartree
197	RY(11)C6	449	0.000074824	1.829648409 Hartree
198	RY(12)C6	450	0.000038603	2.996159866 Hartree
199	RY(13)C6	451	0.000033779	2.470003930 Hartree
200	RY(14)C6	452	0.000007448	2.827828248 Hartree
201	RY(15)C6	453	0.000003645	1.073895206 Hartree
202	RY(16)C6	454	0.000003633	2.648586518 Hartree
203	RY(17)C6	455	0.000002026	7.011940561 Hartree
204	RY(18)C6	456	0.000000738	2.609337134 Hartree
205	RY(19)C6	457	0.000000005	2.537349403 Hartree
206	RY(20)C6	458	0.000000001	2.298522997 Hartree
207	RY(21)C6	459	0.000000724	14.366875197 Hartree
208	RY(1)C7	460	0.005986018	1.405068185 Hartree
209	RY(2)C7	461	0.001734697	0.984807084 Hartree
210	RY(3)C7	462	0.001083716	0.499933692 Hartree
211	RY(4)C7	463	0.000846206	2.147432232 Hartree
212	RY(5)C7	464	0.000508291	2.052159404 Hartree
213	RY(6)C7	465	0.000357583	2.465612558 Hartree
214	RY(7)C7	466	0.000206112	2.796850600 Hartree
215	RY(8)C7	467	0.000159991	2.607184817 Hartree
216	RY(9)C7	468	0.000089830	0.960601168 Hartree
217	RY(10)C7	469	0.000044379	1.802920393 Hartree
218	RY(11)C7	470	0.000026109	5.498474832 Hartree
219	RY(12)C7	471	0.000019555	3.049034844 Hartree
220	RY(13)C7	472	0.000009155	3.615877824 Hartree
221	RY(14)C7	473	0.000006188	3.301661733 Hartree
222	RY(15)C7	474	0.000003414	5.199933266 Hartree
223	RY(16)C7	475	0.000002259	8.153886502 Hartree
224	RY(17)C7	476	0.000000000	3.338913247 Hartree
225	RY(18)C7	477	0.000000692	4.104197162 Hartree
226	RY(19)C7	478	0.000001150	1.665357645 Hartree
227	RY(20)C7	479	0.000001619	3.366078854 Hartree
228	RY(21)C7	480	0.000000021	2.250250835 Hartree
229	RY(22)C7	481	0.000000124	1.705030624 Hartree
230	RY(1)C8	482	0.006107587	1.356577080 Hartree
231	RY(2)C8	483	0.001411745	1.500971017 Hartree
232	RY(3)C8	484	0.000945914	0.395935670 Hartree
233	RY(4)C8	485	0.000489250	2.097450869 Hartree
234	RY(5)C8	486	0.000409232	2.517538898 Hartree
235	RY(6)C8	487	0.000313923	2.638449981 Hartree
236	RY(7)C8	488	0.000097236	3.185274963 Hartree
237	RY(8)C8	489	0.000049803	4.677328823 Hartree
238	RY(9)C8	490	0.000039149	1.448171071 Hartree
239	RY(10)C8	491	0.000017791	5.607187775 Hartree
240	RY(11)C8	492	0.000009761	3.104873909 Hartree
241	RY(12)C8	493	0.000007490	0.945127400 Hartree
242	RY(13)C8	494	0.000006653	2.698711087 Hartree
243	RY(14)C8	495	0.000003002	2.877932120 Hartree
244	RY(15)C8	496	0.000001523	4.984655875 Hartree
245	RY(16)C8	497	0.000002380	4.601414624 Hartree
246	RY(17)C8	498	0.000000457	0.519403103 Hartree
247	RY(18)C8	499	0.000000001	2.675999427 Hartree
248	RY(19)C8	500	0.000000440	2.428747688 Hartree
249	RY(20)C8	501	0.000000006	2.193866679 Hartree
250	RY(21)C8	502	0.000000000	3.175762500 Hartree
251	RY(22)C8	503	0.000000272	7.308602907 Hartree
252	RY(1)C9	504	0.006088229	1.364865342 Hartree
253	RY(2)C9	505	0.001439587	1.311658658 Hartree
254	RY(3)C9	506	0.001152216	0.391850631 Hartree
255	RY(4)C9	507	0.000597797	2.003669132 Hartree
256	RY(5)C9	508	0.000408706	2.548490151 Hartree
257	RY(6)C9	509	0.000403178	2.173039031 Hartree
258	RY(7)C9	510	0.000081331	3.302090869 Hartree
259	RY(8)C9	511	0.000053596	2.127418860 Hartree
260	RY(9)C9	512	0.000042758	1.949789605 Hartree
261	RY(10)C9	513	0.000017644	2.493945109 Hartree
262	RY(11)C9	514	0.000012657	2.843794059 Hartree
263	RY(12)C9	515	0.000008149	4.404335260 Hartree
264	RY(13)C9	516	0.000002951	2.080424494 Hartree
265	RY(14)C9	517	0.000002455	0.709766307 Hartree
266	RY(15)C9	518	0.000001834	3.790870148 Hartree
267	RY(16)C9	519	0.000000123	7.811657685 Hartree
268	RY(17)C9	520	0.000000089	12.941541093 Hartree
269	RY(18)C9	521	0.000000257	2.977947023 Hartree
270	RY(19)C9	522	0.000000089	1.390464782 Hartree
271	RY(20)C9	523	0.000000003	1.609450858 Hartree
272	RY(21)C9	524	0.000000000	3.270512801 Hartree
273	RY(22)C9	525	0.000000007	2.452892282 Hartree
274	RY(1)C10	526	0.006186623	1.349613857 Hartree
275	RY(2)C10	527	0.001416108	1.440412813 Hartree
276	RY(3)C10	528	0.000926441	0.390867470 Hartree
277	RY(4)C10	529	0.000502890	2.094780170 Hartree
278	RY(5)C10	530	0.000454400	2.373674067 Hartree
279	RY(6)C10	531	0.000317751	2.773490012 Hartree
280	RY(7)C10	532	0.000098654	2.644425811 Hartree
281	RY(8)C10	533	0.000058318	4.571699447 Hartree
282	RY(9)C10	534	0.000033013	3.325446960 Hartree
283	RY(10)C10	535	0.000027957	3.445625916 Hartree
284	RY(11)C10	536	0.000020666	1.254350858 Hartree
285	RY(12)C10	537	0.000011423	3.124040079 Hartree
286	RY(13)C10	538	0.000005200	3.548714844 Hartree
287	RY(14)C10	539	0.000003301	2.256129449 Hartree
288	RY(15)C10	540	0.000002508	2.056963218 Hartree
289	RY(16)C10	541	0.000002082	6.670728368 Hartree
290	RY(17)C10	542	0.000000405	6.421727391 Hartree
291	RY(18)C10	543	0.000000000	3.218375954 Hartree
292	RY(19)C10	544	0.000000014	1.863212716 Hartree
293	RY(20)C10	545	0.000000468	0.491066957 Hartree
294	RY(21)C10	546	0.000001010	6.232988511 Hartree
295	RY(22)C10	547	0.000000003	2.831409771 Hartree
296	RY(1)C11	548	0.005967701	1.337020830 Hartree
297	RY(2)C11	549	0.001879651	1.256835758 Hartree
298	RY(3)C11	550	0.001074063	0.530344097 Hartree
299	RY(4)C11	551	0.000817708	2.375710318 Hartree
300	RY(5)C11	552	0.000440490	1.993869636 Hartree
301	RY(6)C11	553	0.000391393	2.704706363 Hartree
302	RY(7)C11	554	0.000244907	3.188493368 Hartree
303	RY(8)C11	555	0.000127262	3.149778972 Hartree
304	RY(9)C11	556	0.000082299	1.063372485 Hartree
305	RY(10)C11	557	0.000078583	1.612588740 Hartree
306	RY(11)C11	558	0.000032770	2.592004967 Hartree
307	RY(12)C11	559	0.000019352	3.907130670 Hartree
308	RY(13)C11	560	0.000014682	10.522102464 Hartree
309	RY(14)C11	561	0.000012048	4.967287402 Hartree
310	RY(15)C11	562	0.000006748	2.005449410 Hartree
311	RY(16)C11	563	0.000002961	3.341022390 Hartree
312	RY(17)C11	564	0.000001920	2.089690408 Hartree
313	RY(18)C11	565	0.000001376	3.384597133 Hartree
314	RY(19)C11	566	0.000000117	1.116378014 Hartree
315	RY(20)C11	567	0.000000001	3.174976303 Hartree
316	RY(21)C11	568	0.000000013	2.533741188 Hartree
317	RY(22)C11	569	0.000000475	3.011111528 Hartree
318	RY(1)H12	570	0.000838236	0.882696109 Hartree
319	RY(2)H12	571	0.000227862	2.689750735 Hartree
320	RY(3)H12	572	0.000155058	1.814390834 Hartree
321	RY(4)H12	573	0.000083723	2.284627785 Hartree
322	RY(5)H12	574	0.000042920	2.179079163 Hartree
323	RY(1)H13	575	0.000963767	1.131353142 Hartree
324	RY(2)H13	576	0.000157223	2.475709173 Hartree
325	RY(3)H13	577	0.000139301	1.791333748 Hartree
326	RY(4)H13	578	0.000070478	2.257137930 Hartree
327	RY(5)H13	579	0.000023987	2.156786114 Hartree
328	RY(1)H14	580	0.000756812	1.190010686 Hartree
329	RY(2)H14	581	0.000138560	1.802198136 Hartree
330	RY(3)H14	582	0.000134719	2.375953200 Hartree
331	RY(4)H14	583	0.000072849	2.283997063 Hartree
332	RY(5)H14	584	0.000021086	2.152340487 Hartree
333	RY(1)H15	585	0.000844102	1.135315640 Hartree
334	RY(2)H15	586	0.000155421	2.484427580 Hartree
335	RY(3)H15	587	0.000141302	1.806223876 Hartree
336	RY(4)H15	588	0.000072382	2.264284049 Hartree
337	RY(5)H15	589	0.000026847	2.192122265 Hartree
338	RY(1)H16	590	0.000740031	0.987979698 Hartree
339	RY(2)H16	591	0.000217620	2.526899477 Hartree
340	RY(3)H16	592	0.000143877	1.796337538 Hartree
341	RY(4)H16	593	0.000061332	2.249446690 Hartree
342	RY(5)H16	594	0.000030307	2.176841465 Hartree
343	RY(1)H17	595	0.001189606	0.838733781 Hartree
344	RY(2)H17	596	0.000200140	2.633045576 Hartree
345	RY(3)H17	597	0.000115431	1.788147506 Hartree
346	RY(4)H17	598	0.000090236	2.273524354 Hartree
347	RY(5)H17	599	0.000038444	2.129232429 Hartree
348	RY(1)H18	600	0.001195795	0.907052107 Hartree
349	RY(2)H18	601	0.000217673	2.705353743 Hartree
350	RY(3)H18	602	0.000147545	1.806075854 Hartree
351	RY(4)H18	603	0.000062950	2.271899243 Hartree
352	RY(5)H18	604	0.000030275	2.144074987 Hartree
353	RY(1)O19	605	0.001604662	0.926035949 Hartree
354	RY(2)O19	606	0.001305785	0.543974803 Hartree
355	RY(3)O19	607	0.000275633	0.998858686 Hartree
356	RY(4)O19	608	0.000151221	2.972105107 Hartree
357	RY(5)O19	609	0.000114817	4.745185039 Hartree
358	RY(6)O19	610	0.000094161	1.609385995 Hartree
359	RY(7)O19	611	0.000064223	1.585436838 Hartree
360	RY(8)O19	612	0.000051312	1.333337650 Hartree
361	RY(9)O19	613	0.000028589	1.894910948 Hartree
362	RY(10)O19	614	0.000021022	1.250671691 Hartree
363	RY(11)O19	615	0.000012438	2.772372946 Hartree
364	RY(12)O19	616	0.000003668	3.477903827 Hartree
365	RY(13)O19	617	0.000002436	7.765607656 Hartree
366	RY(14)O19	618	0.000000000	4.981550855 Hartree
367	RY(15)O19	619	0.000000007	19.098959059 Hartree
368	RY(16)O19	620	0.000000553	9.535825408 Hartree
369	RY(17)O19	621	0.000000358	3.565171222 Hartree
370	RY(18)O19	622	0.000000224	5.086592706 Hartree
371	RY(19)O19	623	0.000000416	10.261974841 Hartree
372	RY(20)O19	624	0.000000004	6.679075399 Hartree
373	RY(21)O19	625	0.000000053	11.606671770 Hartree
374	RY(22)O19	626	0.000000116	15.897302272 Hartree
375	RY(1)C20	627	0.001928694	0.853612708 Hartree
376	RY(2)C20	628	0.000802770	0.849729977 Hartree
377	RY(3)C20	629	0.000241767	5.556960196 Hartree
378	RY(4)C20	630	0.000103586	3.310706057 Hartree
379	RY(5)C20	631	0.000072182	2.276173873 Hartree
380	RY(6)C20	632	0.000046307	1.647884796 Hartree
381	RY(7)C20	633	0.000023555	1.490438478 Hartree
382	RY(8)C20	634	0.000007939	1.535954945 Hartree
383	RY(9)C20	635	0.000008909	1.173334573 Hartree
384	RY(10)C20	636	0.000004168	5.607016733 Hartree
385	RY(11)C20	637	0.000003263	2.665238345 Hartree
386	RY(12)C20	638	0.000002357	2.426107822 Hartree
387	RY(13)C20	639	0.000000871	2.274114480 Hartree
388	RY(14)C20	640	0.000000578	2.509874580 Hartree
389	RY(15)C20	641	0.000000302	0.692008066 Hartree
390	RY(16)C20	642	0.000000001	3.151008299 Hartree
391	RY(17)C20	643	0.000000009	3.416210293 Hartree
392	RY(18)C20	644	0.000000042	4.645721599 Hartree
393	RY(19)C20	645	0.000000000	3.445206516 Hartree
394	RY(20)C20	646	0.000000445	0.965962773 Hartree
395	RY(21)C20	647	0.000000075	6.224278687 Hartree
396	RY(22)C20	648	0.000000011	3.703412748 Hartree
397	RY(1)H21	649	0.000608532	0.523557051 Hartree
398	RY(2)H21	650	0.000089172	2.129857613 Hartree
399	RY(3)H21	651	0.000040053	1.879173846 Hartree
400	RY(4)H21	652	0.000035855	2.315082319 Hartree
401	RY(5)H21	653	0.000011826	2.234526218 Hartree
402	RY(1)H22	654	0.001116773	0.551545603 Hartree
403	RY(2)H22	655	0.000102295	2.441050362 Hartree
404	RY(3)H22	656	0.000070254	1.973286823 Hartree
405	RY(4)H22	657	0.000032837	2.054622421 Hartree
406	RY(5)H22	658	0.000013630	2.099231933 Hartree
407	RY(1)H23	659	0.001116773	0.551545603 Hartree
408	RY(2)H23	660	0.000102295	2.441050361 Hartree
409	RY(3)H23	661	0.000070254	1.973286823 Hartree
410	RY(4)H23	662	0.000032837	2.054622421 Hartree
411	RY(5)H23	663	0.000013630	2.099231933 Hartree
412	RY(1)H24	664	0.001355608	0.516870640 Hartree
413	RY(2)H24	665	0.000159784	2.119057867 Hartree
414	RY(3)H24	666	0.000073768	2.423613559 Hartree
415	RY(4)H24	667	0.000027118	2.160719270 Hartree
416	RY(5)H24	668	0.000021678	2.194721175 Hartree
417	RY(1)H25	669	0.001355608	0.516870640 Hartree
418	RY(2)H25	670	0.000159784	2.119057867 Hartree
419	RY(3)H25	671	0.000073768	2.423613559 Hartree
420	RY(4)H25	672	0.000027118	2.160719269 Hartree
421	RY(5)H25	673	0.000021678	2.194721176 Hartree
422		673		********** Hartree
423		673		********** Hartree

Quote

MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME

WebMO Job Summary

124582: trans-Ethyl cinnamate, 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