WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₉NO₂
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-515.468279577 Hartree
Dipole Moment	4.7712 Debye
Server	chem344 (2215561)
CPU time	1914.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6435007	0.12153410143
b	0.5499862	0.01834556492
c	0.4793205	0.01598841089

Partial Charges

Atom	Symbol	Charge
1	C	-0.370697
2	C	0.290403
3	N	-0.275632
4	C	0.173480
5	C	-0.162382
6	C	-0.195133
7	C	0.218559
8	C	-0.146189
9	C	-0.126681
10	H	0.162225
11	H	0.122319
12	O	-0.346431
13	H	0.253862
14	H	0.087702
15	H	0.088386
16	H	0.209452
17	O	-0.368353
18	H	0.111139
19	H	0.141696
20	H	0.132274

Molecular Orbitals

Display Range		- / 456
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.65235 Hartree
2	-	2	-19.59531 Hartree
3	-	2	-14.78767 Hartree
4	-	2	-10.65143 Hartree
5	-	2	-10.60261 Hartree
6	-	2	-10.58828 Hartree
7	-	2	-10.55226 Hartree
8	-	2	-10.54842 Hartree
9	-	2	-10.54735 Hartree
10	-	2	-10.53952 Hartree
11	-	2	-10.53823 Hartree
12	-	2	-1.18683 Hartree
13	-	2	-1.17112 Hartree
14	-	2	-1.05683 Hartree
15	-	2	-0.95864 Hartree
16	-	2	-0.86454 Hartree
17	-	2	-0.85418 Hartree
18	-	2	-0.81837 Hartree
19	-	2	-0.73242 Hartree
20	-	2	-0.70294 Hartree
21	-	2	-0.66744 Hartree
22	-	2	-0.63007 Hartree
23	-	2	-0.60825 Hartree
24	-	2	-0.57135 Hartree
25	-	2	-0.54592 Hartree
26	-	2	-0.53896 Hartree
27	-	2	-0.51564 Hartree
28	-	2	-0.49934 Hartree
29	-	2	-0.49799 Hartree
30	-	2	-0.49448 Hartree
31	-	2	-0.47758 Hartree
32	-	2	-0.46669 Hartree
33	-	2	-0.46568 Hartree
34	-	2	-0.45141 Hartree
35	-	2	-0.42254 Hartree
36	-	2	-0.40705 Hartree
37	-	2	-0.36248 Hartree
38	-	2	-0.33334 Hartree
39	-	2	-0.31575 Hartree
40	-	2	-0.26028 Hartree
41	-	0	0.01741 Hartree
42	-	0	0.02771 Hartree
43	-	0	0.04916 Hartree
44	-	0	0.06026 Hartree
45	-	0	0.08202 Hartree
46	-	0	0.08615 Hartree
47	-	0	0.10482 Hartree
48	-	0	0.12019 Hartree
49	-	0	0.13842 Hartree
50	-	0	0.14420 Hartree
51	-	0	0.15487 Hartree
52	-	0	0.17114 Hartree
53	-	0	0.20365 Hartree
54	-	0	0.20970 Hartree
55	-	0	0.21378 Hartree
56	-	0	0.21822 Hartree
57	-	0	0.24250 Hartree
58	-	0	0.28264 Hartree
59	-	0	0.28735 Hartree
60	-	0	0.29638 Hartree
61	-	0	0.30696 Hartree
62	-	0	0.30833 Hartree
63	-	0	0.32004 Hartree
64	-	0	0.32916 Hartree
65	-	0	0.33982 Hartree
66	-	0	0.34895 Hartree
67	-	0	0.35333 Hartree
68	-	0	0.36296 Hartree
69	-	0	0.37200 Hartree
70	-	0	0.38437 Hartree
71	-	0	0.39697 Hartree
72	-	0	0.40481 Hartree
73	-	0	0.40665 Hartree
74	-	0	0.42641 Hartree
75	-	0	0.43266 Hartree
76	-	0	0.43643 Hartree
77	-	0	0.44053 Hartree
78	-	0	0.44725 Hartree
79	-	0	0.45392 Hartree
80	-	0	0.46149 Hartree
81	-	0	0.46803 Hartree
82	-	0	0.47778 Hartree
83	-	0	0.48122 Hartree
84	-	0	0.49860 Hartree
85	-	0	0.50664 Hartree
86	-	0	0.51363 Hartree
87	-	0	0.51932 Hartree
88	-	0	0.53213 Hartree
89	-	0	0.53335 Hartree
90	-	0	0.54537 Hartree
91	-	0	0.54857 Hartree
92	-	0	0.55553 Hartree
93	-	0	0.57346 Hartree
94	-	0	0.58878 Hartree
95	-	0	0.61597 Hartree
96	-	0	0.62775 Hartree
97	-	0	0.64222 Hartree
98	-	0	0.65220 Hartree
99	-	0	0.66270 Hartree
100	-	0	0.68207 Hartree
101	-	0	0.68481 Hartree
102	-	0	0.69750 Hartree
103	-	0	0.70698 Hartree
104	-	0	0.71147 Hartree
105	-	0	0.71657 Hartree
106	-	0	0.73261 Hartree
107	-	0	0.75152 Hartree
108	-	0	0.75494 Hartree
109	-	0	0.77315 Hartree
110	-	0	0.77850 Hartree
111	-	0	0.78481 Hartree
112	-	0	0.80347 Hartree
113	-	0	0.81209 Hartree
114	-	0	0.81925 Hartree
115	-	0	0.82846 Hartree
116	-	0	0.83200 Hartree
117	-	0	0.85452 Hartree
118	-	0	0.86783 Hartree
119	-	0	0.87554 Hartree
120	-	0	0.88376 Hartree
121	-	0	0.88593 Hartree
122	-	0	0.89147 Hartree
123	-	0	0.91010 Hartree
124	-	0	0.91436 Hartree
125	-	0	0.94968 Hartree
126	-	0	0.96089 Hartree
127	-	0	0.98119 Hartree
128	-	0	0.98989 Hartree
129	-	0	0.99633 Hartree
130	-	0	0.99984 Hartree
131	-	0	1.03624 Hartree
132	-	0	1.03998 Hartree
133	-	0	1.04464 Hartree
134	-	0	1.06545 Hartree
135	-	0	1.07355 Hartree
136	-	0	1.08521 Hartree
137	-	0	1.09602 Hartree
138	-	0	1.10666 Hartree
139	-	0	1.10897 Hartree
140	-	0	1.12215 Hartree
141	-	0	1.15017 Hartree
142	-	0	1.16100 Hartree
143	-	0	1.17932 Hartree
144	-	0	1.19752 Hartree
145	-	0	1.19834 Hartree
146	-	0	1.21465 Hartree
147	-	0	1.25335 Hartree
148	-	0	1.25777 Hartree
149	-	0	1.26934 Hartree
150	-	0	1.27256 Hartree
151	-	0	1.28237 Hartree
152	-	0	1.29460 Hartree
153	-	0	1.31099 Hartree
154	-	0	1.32834 Hartree
155	-	0	1.33281 Hartree
156	-	0	1.34336 Hartree
157	-	0	1.34896 Hartree
158	-	0	1.36287 Hartree
159	-	0	1.37572 Hartree
160	-	0	1.38140 Hartree
161	-	0	1.39823 Hartree
162	-	0	1.40291 Hartree
163	-	0	1.40684 Hartree
164	-	0	1.43572 Hartree
165	-	0	1.45444 Hartree
166	-	0	1.46053 Hartree
167	-	0	1.47109 Hartree
168	-	0	1.48375 Hartree
169	-	0	1.49024 Hartree
170	-	0	1.49852 Hartree
171	-	0	1.53645 Hartree
172	-	0	1.55831 Hartree
173	-	0	1.57006 Hartree
174	-	0	1.57951 Hartree
175	-	0	1.58766 Hartree
176	-	0	1.66718 Hartree
177	-	0	1.67639 Hartree
178	-	0	1.69645 Hartree
179	-	0	1.71554 Hartree
180	-	0	1.73012 Hartree
181	-	0	1.75662 Hartree
182	-	0	1.82098 Hartree
183	-	0	1.86429 Hartree
184	-	0	1.87940 Hartree
185	-	0	1.88292 Hartree
186	-	0	1.92754 Hartree
187	-	0	1.95142 Hartree
188	-	0	1.96061 Hartree
189	-	0	1.97237 Hartree
190	-	0	1.98445 Hartree
191	-	0	2.03681 Hartree
192	-	0	2.04826 Hartree
193	-	0	2.06837 Hartree
194	-	0	2.10153 Hartree
195	-	0	2.13452 Hartree
196	-	0	2.16365 Hartree
197	-	0	2.17754 Hartree
198	-	0	2.18326 Hartree
199	-	0	2.18499 Hartree
200	-	0	2.20732 Hartree
201	-	0	2.22794 Hartree
202	-	0	2.24215 Hartree
203	-	0	2.27908 Hartree
204	-	0	2.28214 Hartree
205	-	0	2.30035 Hartree
206	-	0	2.31959 Hartree
207	-	0	2.33021 Hartree
208	-	0	2.35535 Hartree
209	-	0	2.36198 Hartree
210	-	0	2.39324 Hartree
211	-	0	2.40634 Hartree
212	-	0	2.41369 Hartree
213	-	0	2.43753 Hartree
214	-	0	2.47060 Hartree
215	-	0	2.47597 Hartree
216	-	0	2.50377 Hartree
217	-	0	2.51015 Hartree
218	-	0	2.53438 Hartree
219	-	0	2.55376 Hartree
220	-	0	2.56489 Hartree
221	-	0	2.58601 Hartree
222	-	0	2.59107 Hartree
223	-	0	2.61110 Hartree
224	-	0	2.63963 Hartree
225	-	0	2.66049 Hartree
226	-	0	2.66353 Hartree
227	-	0	2.67300 Hartree
228	-	0	2.67520 Hartree
229	-	0	2.71856 Hartree
230	-	0	2.72336 Hartree
231	-	0	2.72695 Hartree
232	-	0	2.73842 Hartree
233	-	0	2.75101 Hartree
234	-	0	2.76189 Hartree
235	-	0	2.76861 Hartree
236	-	0	2.78544 Hartree
237	-	0	2.79771 Hartree
238	-	0	2.80642 Hartree
239	-	0	2.82145 Hartree
240	-	0	2.83369 Hartree
241	-	0	2.84322 Hartree
242	-	0	2.85993 Hartree
243	-	0	2.86725 Hartree
244	-	0	2.90606 Hartree
245	-	0	2.91160 Hartree
246	-	0	2.91835 Hartree
247	-	0	2.92593 Hartree
248	-	0	2.93265 Hartree
249	-	0	2.94146 Hartree
250	-	0	2.96262 Hartree
251	-	0	2.97086 Hartree
252	-	0	2.98460 Hartree
253	-	0	2.99913 Hartree
254	-	0	3.02141 Hartree
255	-	0	3.02401 Hartree
256	-	0	3.04464 Hartree
257	-	0	3.05419 Hartree
258	-	0	3.05605 Hartree
259	-	0	3.06527 Hartree
260	-	0	3.07603 Hartree
261	-	0	3.08697 Hartree
262	-	0	3.08925 Hartree
263	-	0	3.09622 Hartree
264	-	0	3.09944 Hartree
265	-	0	3.11766 Hartree
266	-	0	3.12344 Hartree
267	-	0	3.12517 Hartree
268	-	0	3.13062 Hartree
269	-	0	3.14778 Hartree
270	-	0	3.15759 Hartree
271	-	0	3.17116 Hartree
272	-	0	3.18090 Hartree
273	-	0	3.21711 Hartree
274	-	0	3.22647 Hartree
275	-	0	3.23389 Hartree
276	-	0	3.27250 Hartree
277	-	0	3.27490 Hartree
278	-	0	3.28577 Hartree
279	-	0	3.29894 Hartree
280	-	0	3.30169 Hartree
281	-	0	3.30564 Hartree
282	-	0	3.30823 Hartree
283	-	0	3.31884 Hartree
284	-	0	3.34119 Hartree
285	-	0	3.35305 Hartree
286	-	0	3.36504 Hartree
287	-	0	3.38125 Hartree
288	-	0	3.39489 Hartree
289	-	0	3.39694 Hartree
290	-	0	3.40474 Hartree
291	-	0	3.41116 Hartree
292	-	0	3.41637 Hartree
293	-	0	3.42445 Hartree
294	-	0	3.44412 Hartree
295	-	0	3.47301 Hartree
296	-	0	3.48154 Hartree
297	-	0	3.50111 Hartree
298	-	0	3.50349 Hartree
299	-	0	3.54728 Hartree
300	-	0	3.56736 Hartree
301	-	0	3.57813 Hartree
302	-	0	3.59495 Hartree
303	-	0	3.60523 Hartree
304	-	0	3.62727 Hartree
305	-	0	3.65015 Hartree
306	-	0	3.67150 Hartree
307	-	0	3.67796 Hartree
308	-	0	3.67956 Hartree
309	-	0	3.69908 Hartree
310	-	0	3.72023 Hartree
311	-	0	3.73080 Hartree
312	-	0	3.73288 Hartree
313	-	0	3.74938 Hartree
314	-	0	3.76103 Hartree
315	-	0	3.77123 Hartree
316	-	0	3.78300 Hartree
317	-	0	3.80073 Hartree
318	-	0	3.80499 Hartree
319	-	0	3.81116 Hartree
320	-	0	3.81885 Hartree
321	-	0	3.82440 Hartree
322	-	0	3.83518 Hartree
323	-	0	3.84680 Hartree
324	-	0	3.85035 Hartree
325	-	0	3.86249 Hartree
326	-	0	3.88682 Hartree
327	-	0	3.89479 Hartree
328	-	0	3.90111 Hartree
329	-	0	3.91883 Hartree
330	-	0	3.94107 Hartree
331	-	0	3.95642 Hartree
332	-	0	3.97165 Hartree
333	-	0	3.97748 Hartree
334	-	0	3.99493 Hartree
335	-	0	4.01737 Hartree
336	-	0	4.03870 Hartree
337	-	0	4.04770 Hartree
338	-	0	4.05233 Hartree
339	-	0	4.07296 Hartree
340	-	0	4.08068 Hartree
341	-	0	4.10690 Hartree
342	-	0	4.11440 Hartree
343	-	0	4.12863 Hartree
344	-	0	4.14676 Hartree
345	-	0	4.15127 Hartree
346	-	0	4.17986 Hartree
347	-	0	4.19360 Hartree
348	-	0	4.20031 Hartree
349	-	0	4.22095 Hartree
350	-	0	4.23665 Hartree
351	-	0	4.23877 Hartree
352	-	0	4.25509 Hartree
353	-	0	4.27320 Hartree
354	-	0	4.27888 Hartree
355	-	0	4.30042 Hartree
356	-	0	4.30991 Hartree
357	-	0	4.32351 Hartree
358	-	0	4.33666 Hartree
359	-	0	4.33758 Hartree
360	-	0	4.36042 Hartree
361	-	0	4.37541 Hartree
362	-	0	4.39935 Hartree
363	-	0	4.43322 Hartree
364	-	0	4.50091 Hartree
365	-	0	4.50538 Hartree
366	-	0	4.54830 Hartree
367	-	0	4.57467 Hartree
368	-	0	4.62588 Hartree
369	-	0	4.64083 Hartree
370	-	0	4.65617 Hartree
371	-	0	4.67909 Hartree
372	-	0	4.68092 Hartree
373	-	0	4.69375 Hartree
374	-	0	4.72070 Hartree
375	-	0	4.73453 Hartree
376	-	0	4.74598 Hartree
377	-	0	4.76435 Hartree
378	-	0	4.78192 Hartree
379	-	0	4.78687 Hartree
380	-	0	4.83213 Hartree
381	-	0	4.84013 Hartree
382	-	0	4.85020 Hartree
383	-	0	4.89444 Hartree
384	-	0	4.96268 Hartree
385	-	0	4.97505 Hartree
386	-	0	4.98593 Hartree
387	-	0	4.99995 Hartree
388	-	0	5.00712 Hartree
389	-	0	5.02520 Hartree
390	-	0	5.05234 Hartree
391	-	0	5.07600 Hartree
392	-	0	5.08217 Hartree
393	-	0	5.09849 Hartree
394	-	0	5.12155 Hartree
395	-	0	5.14072 Hartree
396	-	0	5.18492 Hartree
397	-	0	5.20429 Hartree
398	-	0	5.21262 Hartree
399	-	0	5.22659 Hartree
400	-	0	5.29335 Hartree
401	-	0	5.29870 Hartree
402	-	0	5.30569 Hartree
403	-	0	5.31560 Hartree
404	-	0	5.33214 Hartree
405	-	0	5.37451 Hartree
406	-	0	5.37921 Hartree
407	-	0	5.39490 Hartree
408	-	0	5.44386 Hartree
409	-	0	5.53437 Hartree
410	-	0	5.56415 Hartree
411	-	0	5.57042 Hartree
412	-	0	5.61562 Hartree
413	-	0	5.66483 Hartree
414	-	0	5.69338 Hartree
415	-	0	5.70888 Hartree
416	-	0	5.75244 Hartree
417	-	0	5.79724 Hartree
418	-	0	5.84077 Hartree
419	-	0	5.86445 Hartree
420	-	0	5.90553 Hartree
421	-	0	5.90958 Hartree
422	-	0	5.94462 Hartree
423	-	0	6.01763 Hartree
424	-	0	6.04358 Hartree
425	-	0	6.20805 Hartree
426	-	0	6.22313 Hartree
427	-	0	6.25234 Hartree
428	-	0	6.35652 Hartree
429	-	0	6.41718 Hartree
430	-	0	6.43698 Hartree
431	-	0	6.43751 Hartree
432	-	0	6.52503 Hartree
433	-	0	6.60147 Hartree
434	-	0	6.63129 Hartree
435	-	0	6.66095 Hartree
436	-	0	6.77415 Hartree
437	-	0	6.79482 Hartree
438	-	0	6.81899 Hartree
439	-	0	6.86606 Hartree
440	-	0	6.94374 Hartree
441	-	0	7.06010 Hartree
442	-	0	7.10551 Hartree
443	-	0	7.12573 Hartree
444	-	0	7.27154 Hartree
445	-	0	7.41537 Hartree
446	-	0	8.61460 Hartree
447	-	0	9.97971 Hartree
448	-	0	12.16434 Hartree
449	-	0	12.42411 Hartree
450	-	0	12.72782 Hartree
451	-	0	12.83078 Hartree
452	-	0	13.10760 Hartree
453	-	0	13.44106 Hartree
454	-	0	13.52380 Hartree
455	-	0	13.79590 Hartree
456	-	0	15.54293 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68724
2	C	0.70341
3	N	-0.60795
4	C	0.12158
5	C	-0.21672
6	C	-0.27792
7	C	0.30598
8	C	-0.24134
9	C	-0.21269
10	H	0.25392
11	H	0.22159
12	O	-0.67459
13	H	0.47107
14	H	0.20447
15	H	0.20100
16	H	0.38772
17	O	-0.61924
18	H	0.21068
19	H	0.23430
20	H	0.22196

Natural Atomic Orbitals

Display Range		- / 456
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999404670	-10.405971688 Hartree
2	C1 Val(2S)	1.131105975	-0.330727698 Hartree
3	C1 Ryd(3S)	0.000241490	1.234645960 Hartree
4	C1 Ryd(4S)	0.000010809	5.330903477 Hartree
5	C1 Val(2p)	1.130548995	-0.136083031 Hartree
6	C1 Ryd(3p)	0.000929593	0.932246210 Hartree
7	C1 Ryd(4p)	0.000120571	2.136216452 Hartree
8	C1 Val(2p)	1.206037379	-0.134480492 Hartree
9	C1 Ryd(3p)	0.001203928	0.953413324 Hartree
10	C1 Ryd(4p)	0.000043507	2.226308576 Hartree
11	C1 Val(2p)	1.213958192	-0.136724183 Hartree
12	C1 Ryd(3p)	0.000180108	0.883310093 Hartree
13	C1 Ryd(4p)	0.000021762	2.232304940 Hartree
14	C1 Ryd(4d)	0.000728182	3.513009687 Hartree
15	C1 Ryd(3d)	0.000048197	2.852757194 Hartree
16	C1 Ryd(4d)	0.000120110	2.829480805 Hartree
17	C1 Ryd(3d)	0.000103264	2.590720449 Hartree
18	C1 Ryd(4d)	0.000695983	3.177513647 Hartree
19	C1 Ryd(3d)	0.000079906	2.562950429 Hartree
20	C1 Ryd(4d)	0.000544130	3.203440013 Hartree
21	C1 Ryd(3d)	0.000089339	2.830877632 Hartree
22	C1 Ryd(4d)	0.000510608	3.265298570 Hartree
23	C1 Ryd(3d)	0.000080907	2.733765215 Hartree
24	C1 Ryd(4f)	0.000038420	3.670038543 Hartree
25	C1 Ryd(4f)	0.000011531	3.523427864 Hartree
26	C1 Ryd(4f)	0.000116309	4.001932197 Hartree
27	C1 Ryd(4f)	0.000044638	3.588248123 Hartree
28	C1 Ryd(4f)	0.000030786	3.603816970 Hartree
29	C1 Ryd(4f)	0.000035589	3.766188983 Hartree
30	C1 Ryd(4f)	0.000150526	3.803756714 Hartree
31	C2 Cor(1S)	1.999519653	-10.525523882 Hartree
32	C2 Val(2S)	0.793608478	-0.135816525 Hartree
33	C2 Ryd(4S)	0.003670289	1.921342877 Hartree
34	C2 Ryd(3S)	0.000209496	1.789895512 Hartree
35	C2 Val(2p)	0.907703781	-0.047647272 Hartree
36	C2 Ryd(3p)	0.004323326	1.560589931 Hartree
37	C2 Ryd(4p)	0.000137636	1.827172647 Hartree
38	C2 Val(2p)	0.795830805	0.000440048 Hartree
39	C2 Ryd(3p)	0.014015593	1.280991099 Hartree
40	C2 Ryd(4p)	0.000174095	2.996614465 Hartree
41	C2 Val(2p)	0.769872946	-0.109239392 Hartree
42	C2 Ryd(3p)	0.001342513	0.829965383 Hartree
43	C2 Ryd(4p)	0.000304070	1.777438885 Hartree
44	C2 Ryd(4d)	0.001467574	4.423983442 Hartree
45	C2 Ryd(3d)	0.000142898	3.451127776 Hartree
46	C2 Ryd(4d)	0.000627561	2.755323797 Hartree
47	C2 Ryd(3d)	0.000015180	2.338102620 Hartree
48	C2 Ryd(4d)	0.001836266	3.235685368 Hartree
49	C2 Ryd(3d)	0.000165237	2.407909360 Hartree
50	C2 Ryd(4d)	0.000487522	4.296319315 Hartree
51	C2 Ryd(3d)	0.000200808	3.800957387 Hartree
52	C2 Ryd(4d)	0.000100831	4.733707256 Hartree
53	C2 Ryd(3d)	0.000368266	3.331163676 Hartree
54	C2 Ryd(4f)	0.000095843	3.435536498 Hartree
55	C2 Ryd(4f)	0.000048977	3.493374457 Hartree
56	C2 Ryd(4f)	0.000055005	3.685465664 Hartree
57	C2 Ryd(4f)	0.000088066	3.472346074 Hartree
58	C2 Ryd(4f)	0.000033769	3.545405548 Hartree
59	C2 Ryd(4f)	0.000038407	4.654421774 Hartree
60	C2 Ryd(4f)	0.000108833	4.679099156 Hartree
61	N3 Cor(1S)	1.999384207	-14.615409104 Hartree
62	N3 Val(2S)	1.250439384	-0.588641453 Hartree
63	N3 Ryd(3S)	0.000798735	1.741368648 Hartree
64	N3 Ryd(4S)	0.000041987	8.736016230 Hartree
65	N3 Val(2p)	1.280085426	-0.271121854 Hartree
66	N3 Ryd(3p)	0.000806071	1.624437158 Hartree
67	N3 Ryd(4p)	0.000174013	4.814403036 Hartree
68	N3 Val(2p)	1.364804730	-0.276319953 Hartree
69	N3 Ryd(3p)	0.003250256	1.511057304 Hartree
70	N3 Ryd(4p)	0.000113211	4.299339079 Hartree
71	N3 Val(2p)	1.695786980	-0.318005679 Hartree
72	N3 Ryd(3p)	0.003927898	0.685032653 Hartree
73	N3 Ryd(4p)	0.000093478	3.257807190 Hartree
74	N3 Ryd(3d)	0.002101212	2.349543920 Hartree
75	N3 Ryd(4d)	0.000159174	5.086768146 Hartree
76	N3 Ryd(3d)	0.000708614	1.493485446 Hartree
77	N3 Ryd(4d)	0.000182414	4.521580269 Hartree
78	N3 Ryd(3d)	0.000206505	1.358989253 Hartree
79	N3 Ryd(4d)	0.000035613	4.454327041 Hartree
80	N3 Ryd(3d)	0.001525471	2.154491734 Hartree
81	N3 Ryd(4d)	0.000234483	5.201772244 Hartree
82	N3 Ryd(3d)	0.001639790	1.863768117 Hartree
83	N3 Ryd(4d)	0.000035328	4.926939891 Hartree
84	N3 Ryd(4f)	0.000606812	4.411402785 Hartree
85	N3 Ryd(4f)	0.000277811	4.685932661 Hartree
86	N3 Ryd(4f)	0.000206385	4.581122994 Hartree
87	N3 Ryd(4f)	0.000019340	4.557082828 Hartree
88	N3 Ryd(4f)	0.000025909	4.490848312 Hartree
89	N3 Ryd(4f)	0.000108991	5.303839871 Hartree
90	N3 Ryd(4f)	0.000172864	5.363491314 Hartree
91	C4 Cor(1S)	1.999019361	-10.444014308 Hartree
92	C4 Val(2S)	0.855517355	-0.151223407 Hartree
93	C4 Ryd(3S)	0.001534074	2.059781601 Hartree
94	C4 Ryd(4S)	0.000073680	2.194049416 Hartree
95	C4 Val(2p)	0.881019384	-0.041671541 Hartree
96	C4 Ryd(3p)	0.004885152	1.483207506 Hartree
97	C4 Ryd(4p)	0.000153429	3.142390933 Hartree
98	C4 Val(2p)	1.086175410	-0.084506946 Hartree
99	C4 Ryd(3p)	0.004412845	1.693332583 Hartree
100	C4 Ryd(4p)	0.000159361	2.946519924 Hartree
101	C4 Val(2p)	1.035589899	-0.124336192 Hartree
102	C4 Ryd(3p)	0.002571107	0.659360936 Hartree
103	C4 Ryd(4p)	0.000236720	2.197166872 Hartree
104	C4 Ryd(3d)	0.001562499	3.017960141 Hartree
105	C4 Ryd(4d)	0.000619827	4.578662668 Hartree
106	C4 Ryd(3d)	0.000310282	1.259529003 Hartree
107	C4 Ryd(4d)	0.000744976	3.230611711 Hartree
108	C4 Ryd(3d)	0.000073898	1.249148429 Hartree
109	C4 Ryd(4d)	0.000357883	3.214972404 Hartree
110	C4 Ryd(3d)	0.001838942	2.527695929 Hartree
111	C4 Ryd(4d)	0.000423639	4.172070463 Hartree
112	C4 Ryd(3d)	0.000228614	2.423112900 Hartree
113	C4 Ryd(4d)	0.000174956	4.571167629 Hartree
114	C4 Ryd(4f)	0.000236578	3.399713632 Hartree
115	C4 Ryd(4f)	0.000088906	3.629737889 Hartree
116	C4 Ryd(4f)	0.000227946	3.726709824 Hartree
117	C4 Ryd(4f)	0.000017845	3.553955705 Hartree
118	C4 Ryd(4f)	0.000012992	3.542014744 Hartree
119	C4 Ryd(4f)	0.000071548	4.973952993 Hartree
120	C4 Ryd(4f)	0.000078346	4.763021526 Hartree
121	C5 Cor(1S)	1.999192249	-10.400325569 Hartree
122	C5 Val(2S)	0.957530501	-0.213890436 Hartree
123	C5 Ryd(3S)	0.001344826	1.922927879 Hartree
124	C5 Ryd(4S)	0.000177273	3.031963157 Hartree
125	C5 Val(2p)	1.064734322	-0.078904790 Hartree
126	C5 Ryd(3p)	0.003264065	1.544793582 Hartree
127	C5 Ryd(4p)	0.000218779	3.158084359 Hartree
128	C5 Val(2p)	1.139427382	-0.078057926 Hartree
129	C5 Ryd(3p)	0.003740230	1.412517591 Hartree
130	C5 Ryd(4p)	0.000064281	3.133168174 Hartree
131	C5 Val(2p)	1.039453818	-0.127721379 Hartree
132	C5 Ryd(3p)	0.001104574	0.701164998 Hartree
133	C5 Ryd(4p)	0.000140557	2.100933711 Hartree
134	C5 Ryd(3d)	0.001634225	2.469700005 Hartree
135	C5 Ryd(4d)	0.000718209	3.856684455 Hartree
136	C5 Ryd(3d)	0.000153553	1.233617596 Hartree
137	C5 Ryd(4d)	0.000260861	3.174918828 Hartree
138	C5 Ryd(3d)	0.000289175	1.174162269 Hartree
139	C5 Ryd(4d)	0.000095390	3.184197701 Hartree
140	C5 Ryd(3d)	0.000896911	2.614727313 Hartree
141	C5 Ryd(4d)	0.000583273	3.900530342 Hartree
142	C5 Ryd(3d)	0.000531315	2.412457719 Hartree
143	C5 Ryd(4d)	0.000154474	3.765910413 Hartree
144	C5 Ryd(4f)	0.000259827	3.320638131 Hartree
145	C5 Ryd(4f)	0.000212427	3.734221116 Hartree
146	C5 Ryd(4f)	0.000270215	3.568981440 Hartree
147	C5 Ryd(4f)	0.000016805	3.496637152 Hartree
148	C5 Ryd(4f)	0.000018878	3.495528290 Hartree
149	C5 Ryd(4f)	0.000126040	4.932278448 Hartree
150	C5 Ryd(4f)	0.000105190	4.692828664 Hartree
151	C6 Cor(1S)	1.999153384	-10.397235732 Hartree
152	C6 Val(2S)	0.969245013	-0.217318204 Hartree
153	C6 Ryd(3S)	0.001302094	1.824872706 Hartree
154	C6 Ryd(4S)	0.000179137	3.015085425 Hartree
155	C6 Val(2p)	1.108398770	-0.085566174 Hartree
156	C6 Ryd(3p)	0.004243048	1.361615977 Hartree
157	C6 Ryd(4p)	0.000252139	3.194858248 Hartree
158	C6 Val(2p)	1.113437234	-0.080125356 Hartree
159	C6 Ryd(3p)	0.002822617	1.404048042 Hartree
160	C6 Ryd(4p)	0.000134897	3.030481065 Hartree
161	C6 Val(2p)	1.070236081	-0.130190886 Hartree
162	C6 Ryd(3p)	0.001304303	0.661876165 Hartree
163	C6 Ryd(4p)	0.000117481	2.086644736 Hartree
164	C6 Ryd(3d)	0.001205921	2.110350628 Hartree
165	C6 Ryd(4d)	0.000754312	3.733599247 Hartree
166	C6 Ryd(3d)	0.000288007	1.262217043 Hartree
167	C6 Ryd(4d)	0.000237997	3.029316530 Hartree
168	C6 Ryd(3d)	0.000608996	1.212206577 Hartree
169	C6 Ryd(4d)	0.000118080	3.023922737 Hartree
170	C6 Ryd(3d)	0.001717313	2.608467746 Hartree
171	C6 Ryd(4d)	0.000216604	3.713078767 Hartree
172	C6 Ryd(3d)	0.000595369	2.285062963 Hartree
173	C6 Ryd(4d)	0.000160326	3.506864630 Hartree
174	C6 Ryd(4f)	0.000344749	3.293023746 Hartree
175	C6 Ryd(4f)	0.000249495	3.613349237 Hartree
176	C6 Ryd(4f)	0.000250133	3.529334707 Hartree
177	C6 Ryd(4f)	0.000044824	3.482515165 Hartree
178	C6 Ryd(4f)	0.000019002	3.428185068 Hartree
179	C6 Ryd(4f)	0.000145123	4.898780948 Hartree
180	C6 Ryd(4f)	0.000132982	4.752284206 Hartree
181	C7 Cor(1S)	1.998867170	-10.464860811 Hartree
182	C7 Val(2S)	0.852930609	-0.146203775 Hartree
183	C7 Ryd(3S)	0.002046472	1.917225499 Hartree
184	C7 Ryd(4S)	0.000105002	2.268850248 Hartree
185	C7 Val(2p)	0.782734522	-0.040633316 Hartree
186	C7 Ryd(3p)	0.004532236	1.267359665 Hartree
187	C7 Ryd(4p)	0.000262700	3.393961121 Hartree
188	C7 Val(2p)	1.063819176	-0.075261508 Hartree
189	C7 Ryd(3p)	0.003831123	1.485247673 Hartree
190	C7 Ryd(4p)	0.000140879	2.241060402 Hartree
191	C7 Val(2p)	0.977264426	-0.118518728 Hartree
192	C7 Ryd(3p)	0.001370808	0.732013001 Hartree
193	C7 Ryd(4p)	0.000264507	1.991103198 Hartree
194	C7 Ryd(4d)	0.000818560	4.594599694 Hartree
195	C7 Ryd(3d)	0.000251797	4.214431172 Hartree
196	C7 Ryd(4d)	0.001523925	2.855144007 Hartree
197	C7 Ryd(3d)	0.000292068	2.293963207 Hartree
198	C7 Ryd(4d)	0.000422509	2.917730040 Hartree
199	C7 Ryd(3d)	0.000013315	2.422701411 Hartree
200	C7 Ryd(3d)	0.000666095	4.327780735 Hartree
201	C7 Ryd(4d)	0.000232826	4.689623096 Hartree
202	C7 Ryd(4d)	0.000217731	4.784046086 Hartree
203	C7 Ryd(3d)	0.000331928	3.812866415 Hartree
204	C7 Ryd(4f)	0.000349579	3.334747994 Hartree
205	C7 Ryd(4f)	0.000125337	3.484295362 Hartree
206	C7 Ryd(4f)	0.000206130	3.545509130 Hartree
207	C7 Ryd(4f)	0.000048194	3.462959196 Hartree
208	C7 Ryd(4f)	0.000022657	3.417023126 Hartree
209	C7 Ryd(4f)	0.000133863	4.500214701 Hartree
210	C7 Ryd(4f)	0.000189143	4.551650403 Hartree
211	C8 Cor(1S)	1.999164859	-10.387083759 Hartree
212	C8 Val(2S)	0.973040808	-0.206205627 Hartree
213	C8 Ryd(3S)	0.001169060	1.918802324 Hartree
214	C8 Ryd(4S)	0.000158312	2.918858018 Hartree
215	C8 Val(2p)	1.069133543	-0.064525627 Hartree
216	C8 Ryd(3p)	0.004236353	1.406580945 Hartree
217	C8 Ryd(4p)	0.000204204	3.093484106 Hartree
218	C8 Val(2p)	1.150633764	-0.071731501 Hartree
219	C8 Ryd(3p)	0.003417006	1.443592881 Hartree
220	C8 Ryd(4p)	0.000078483	2.983127993 Hartree
221	C8 Val(2p)	1.031328940	-0.114901913 Hartree
222	C8 Ryd(3p)	0.001434346	0.690464864 Hartree
223	C8 Ryd(4p)	0.000128662	2.077584686 Hartree
224	C8 Ryd(3d)	0.001626004	2.342391401 Hartree
225	C8 Ryd(4d)	0.000641403	3.765987408 Hartree
226	C8 Ryd(3d)	0.000077912	1.233737483 Hartree
227	C8 Ryd(4d)	0.000223028	3.105143759 Hartree
228	C8 Ryd(3d)	0.000906490	1.138187468 Hartree
229	C8 Ryd(4d)	0.000122893	3.096365162 Hartree
230	C8 Ryd(3d)	0.001468375	2.379041362 Hartree
231	C8 Ryd(4d)	0.000375253	3.855315201 Hartree
232	C8 Ryd(3d)	0.000502212	2.246465868 Hartree
233	C8 Ryd(4d)	0.000133863	3.635187512 Hartree
234	C8 Ryd(4f)	0.000308259	3.301621759 Hartree
235	C8 Ryd(4f)	0.000207182	3.660048349 Hartree
236	C8 Ryd(4f)	0.000277289	3.510654198 Hartree
237	C8 Ryd(4f)	0.000030722	3.461561703 Hartree
238	C8 Ryd(4f)	0.000035142	3.474717762 Hartree
239	C8 Ryd(4f)	0.000147523	5.053582433 Hartree
240	C8 Ryd(4f)	0.000127777	4.648374037 Hartree
241	C9 Cor(1S)	1.999169062	-10.386738754 Hartree
242	C9 Val(2S)	0.970036981	-0.201888636 Hartree
243	C9 Ryd(3S)	0.001192686	1.980856880 Hartree
244	C9 Ryd(4S)	0.000116625	3.069985381 Hartree
245	C9 Val(2p)	1.104527131	-0.065020339 Hartree
246	C9 Ryd(3p)	0.003296823	1.665357215 Hartree
247	C9 Ryd(4p)	0.000204787	2.975357642 Hartree
248	C9 Val(2p)	1.126878488	-0.061309734 Hartree
249	C9 Ryd(3p)	0.003257604	1.422139551 Hartree
250	C9 Ryd(4p)	0.000108947	3.176431949 Hartree
251	C9 Val(2p)	0.995885041	-0.109473175 Hartree
252	C9 Ryd(3p)	0.001169882	0.709259698 Hartree
253	C9 Ryd(4p)	0.000144922	2.158501227 Hartree
254	C9 Ryd(3d)	0.001341156	2.294160224 Hartree
255	C9 Ryd(4d)	0.000976707	3.875247087 Hartree
256	C9 Ryd(3d)	0.000215684	1.280168142 Hartree
257	C9 Ryd(4d)	0.000177753	3.140162404 Hartree
258	C9 Ryd(3d)	0.000325605	1.279132752 Hartree
259	C9 Ryd(4d)	0.000119499	3.144516874 Hartree
260	C9 Ryd(3d)	0.001545315	2.869080016 Hartree
261	C9 Ryd(4d)	0.000323479	3.809521033 Hartree
262	C9 Ryd(3d)	0.000539312	2.497268766 Hartree
263	C9 Ryd(4d)	0.000137158	3.695012775 Hartree
264	C9 Ryd(4f)	0.000228737	3.335715417 Hartree
265	C9 Ryd(4f)	0.000214009	3.723037322 Hartree
266	C9 Ryd(4f)	0.000277344	3.623105885 Hartree
267	C9 Ryd(4f)	0.000018199	3.550390536 Hartree
268	C9 Ryd(4f)	0.000015895	3.473865440 Hartree
269	C9 Ryd(4f)	0.000151894	4.992776323 Hartree
270	C9 Ryd(4f)	0.000088465	4.655826079 Hartree
271	H10 Val(1S)	0.744102389	0.099939217 Hartree
272	H10 Ryd(2S)	0.000845150	1.311727220 Hartree
273	H10 Ryd(3S)	0.000158950	1.918527598 Hartree
274	H10 Ryd(3p)	0.000171735	4.440087037 Hartree
275	H10 Ryd(2p)	0.000062847	3.468414342 Hartree
276	H10 Ryd(3p)	0.000196178	4.519628698 Hartree
277	H10 Ryd(2p)	0.000131051	3.729596903 Hartree
278	H10 Ryd(3p)	0.000033357	3.822830345 Hartree
279	H10 Ryd(2p)	0.000069117	1.674966354 Hartree
280	H10 Ryd(3d)	0.000082038	4.244508720 Hartree
281	H10 Ryd(3d)	0.000026372	3.735355458 Hartree
282	H10 Ryd(3d)	0.000042599	3.852542048 Hartree
283	H10 Ryd(3d)	0.000082280	4.263560038 Hartree
284	H10 Ryd(3d)	0.000078854	4.037422230 Hartree
285	H11 Val(1S)	0.776289563	0.062817603 Hartree
286	H11 Ryd(2S)	0.000822600	0.875499918 Hartree
287	H11 Ryd(3S)	0.000181371	1.934835948 Hartree
288	H11 Ryd(3p)	0.000070844	3.952491919 Hartree
289	H11 Ryd(2p)	0.000097497	2.875931388 Hartree
290	H11 Ryd(2p)	0.000400453	4.078646890 Hartree
291	H11 Ryd(3p)	0.000064159	4.496247472 Hartree
292	H11 Ryd(3p)	0.000002535	3.713639487 Hartree
293	H11 Ryd(2p)	0.000144440	1.657608458 Hartree
294	H11 Ryd(3d)	0.000104385	4.188245391 Hartree
295	H11 Ryd(3d)	0.000015916	3.552217262 Hartree
296	H11 Ryd(3d)	0.000056942	3.961626179 Hartree
297	H11 Ryd(3d)	0.000084007	4.187521406 Hartree
298	H11 Ryd(3d)	0.000074043	3.921124001 Hartree
299	O12 Cor(1S)	1.999798400	-19.437652548 Hartree
300	O12 Val(2S)	1.653477631	-0.999459385 Hartree
301	O12 Ryd(3S)	0.000397672	1.972762208 Hartree
302	O12 Ryd(4S)	0.000011521	9.554247111 Hartree
303	O12 Val(2p)	1.435260346	-0.344066296 Hartree
304	O12 Ryd(3p)	0.001257872	0.768870208 Hartree
305	O12 Ryd(4p)	0.000028031	4.943665476 Hartree
306	O12 Val(2p)	1.684301626	-0.373593553 Hartree
307	O12 Ryd(3p)	0.001099190	1.030808274 Hartree
308	O12 Ryd(4p)	0.000062343	4.561261681 Hartree
309	O12 Val(2p)	1.889205599	-0.397760277 Hartree
310	O12 Ryd(3p)	0.002395840	0.801602380 Hartree
311	O12 Ryd(4p)	0.000000554	3.900815386 Hartree
312	O12 Ryd(3d)	0.001590646	3.274040601 Hartree
313	O12 Ryd(4d)	0.000088535	6.840777685 Hartree
314	O12 Ryd(3d)	0.000505872	2.341449048 Hartree
315	O12 Ryd(4d)	0.000027838	6.408360339 Hartree
316	O12 Ryd(3d)	0.001994004	2.225854501 Hartree
317	O12 Ryd(4d)	0.000083605	6.213499136 Hartree
318	O12 Ryd(3d)	0.001422466	3.288137832 Hartree
319	O12 Ryd(4d)	0.000071311	6.750881949 Hartree
320	O12 Ryd(3d)	0.000998999	2.702892953 Hartree
321	O12 Ryd(4d)	0.000017300	6.616190142 Hartree
322	O12 Ryd(4f)	0.000196240	5.507348685 Hartree
323	O12 Ryd(4f)	0.000086064	5.511098726 Hartree
324	O12 Ryd(4f)	0.000048090	5.510564238 Hartree
325	O12 Ryd(4f)	0.000016276	5.520994839 Hartree
326	O12 Ryd(4f)	0.000022471	5.561719475 Hartree
327	O12 Ryd(4f)	0.000091464	6.054748069 Hartree
328	O12 Ryd(4f)	0.000034911	6.024902423 Hartree
329	H13 Val(1S)	0.523516826	0.135788510 Hartree
330	H13 Ryd(2S)	0.000741591	0.878652256 Hartree
331	H13 Ryd(3S)	0.000470481	1.914736674 Hartree
332	H13 Ryd(2p)	0.000720573	2.394655737 Hartree
333	H13 Ryd(3p)	0.000183437	3.812546507 Hartree
334	H13 Ryd(2p)	0.000555152	3.002645686 Hartree
335	H13 Ryd(3p)	0.000374132	3.904809133 Hartree
336	H13 Ryd(2p)	0.002221109	1.654348424 Hartree
337	H13 Ryd(3p)	0.000023425	3.349653275 Hartree
338	H13 Ryd(3d)	0.000035221	4.217943972 Hartree
339	H13 Ryd(3d)	0.000021664	3.488521270 Hartree
340	H13 Ryd(3d)	0.000009711	3.783759541 Hartree
341	H13 Ryd(3d)	0.000041694	4.107597871 Hartree
342	H13 Ryd(3d)	0.000011344	3.770336050 Hartree
343	H14 Val(1S)	0.793152494	0.032469660 Hartree
344	H14 Ryd(2S)	0.001010951	0.917389242 Hartree
345	H14 Ryd(3S)	0.000163805	1.854058281 Hartree
346	H14 Ryd(3p)	0.000191278	4.089888245 Hartree
347	H14 Ryd(2p)	0.000101772	3.282276385 Hartree
348	H14 Ryd(3p)	0.000275268	4.133082614 Hartree
349	H14 Ryd(2p)	0.000104530	3.828244761 Hartree
350	H14 Ryd(3p)	0.000006961	3.795793961 Hartree
351	H14 Ryd(2p)	0.000193334	1.527439462 Hartree
352	H14 Ryd(3d)	0.000123663	4.144274328 Hartree
353	H14 Ryd(3d)	0.000027783	3.668201555 Hartree
354	H14 Ryd(3d)	0.000048630	3.788636155 Hartree
355	H14 Ryd(3d)	0.000053271	4.172709434 Hartree
356	H14 Ryd(3d)	0.000078046	3.877053975 Hartree
357	H15 Val(1S)	0.797085811	0.033693238 Hartree
358	H15 Ryd(2S)	0.000716105	1.260078331 Hartree
359	H15 Ryd(3S)	0.000172400	1.669365906 Hartree
360	H15 Ryd(3p)	0.000065350	4.136174334 Hartree
361	H15 Ryd(2p)	0.000083041	2.795226119 Hartree
362	H15 Ryd(3p)	0.000348932	4.443300790 Hartree
363	H15 Ryd(2p)	0.000081529	4.146076712 Hartree
364	H15 Ryd(3p)	0.000019288	3.846634527 Hartree
365	H15 Ryd(2p)	0.000120910	1.536420156 Hartree
366	H15 Ryd(3d)	0.000069165	4.180382499 Hartree
367	H15 Ryd(3d)	0.000017595	3.535738304 Hartree
368	H15 Ryd(3d)	0.000057792	3.948084544 Hartree
369	H15 Ryd(3d)	0.000083708	4.176788010 Hartree
370	H15 Ryd(3d)	0.000075677	3.988051425 Hartree
371	H16 Val(1S)	0.608908277	0.086389185 Hartree
372	H16 Ryd(2S)	0.001755943	0.535453086 Hartree
373	H16 Ryd(3S)	0.000242114	2.221113278 Hartree
374	H16 Ryd(2p)	0.000187901	2.754779466 Hartree
375	H16 Ryd(3p)	0.000072596	4.022729515 Hartree
376	H16 Ryd(3p)	0.000082579	4.597637505 Hartree
377	H16 Ryd(2p)	0.000129734	3.894483689 Hartree
378	H16 Ryd(2p)	0.000663501	1.996020261 Hartree
379	H16 Ryd(3p)	0.000010495	3.481434705 Hartree
380	H16 Ryd(3d)	0.000070614	4.352949909 Hartree
381	H16 Ryd(3d)	0.000018719	3.460598291 Hartree
382	H16 Ryd(3d)	0.000080743	4.068427001 Hartree
383	H16 Ryd(3d)	0.000034828	4.373475217 Hartree
384	H16 Ryd(3d)	0.000026093	3.892746896 Hartree
385	O17 Cor(1S)	1.999780784	-19.313896167 Hartree
386	O17 Val(2S)	1.693733646	-0.977886454 Hartree
387	O17 Ryd(3S)	0.000259184	2.648124864 Hartree
388	O17 Ryd(4S)	0.000026481	8.679134001 Hartree
389	O17 Val(2p)	1.867046731	-0.326163571 Hartree
390	O17 Ryd(3p)	0.001990517	1.163024928 Hartree
391	O17 Ryd(4p)	0.000013782	4.258024491 Hartree
392	O17 Val(2p)	1.559835266	-0.333103647 Hartree
393	O17 Ryd(3p)	0.001191916	1.148935699 Hartree
394	O17 Ryd(4p)	0.000095177	5.454779904 Hartree
395	O17 Val(2p)	1.472436572	-0.275374773 Hartree
396	O17 Ryd(3p)	0.001276749	0.871153145 Hartree
397	O17 Ryd(4p)	0.000005992	3.992428600 Hartree
398	O17 Ryd(3d)	0.004733888	1.952062894 Hartree
399	O17 Ryd(4d)	0.000054321	6.567655672 Hartree
400	O17 Ryd(3d)	0.000108712	1.600364463 Hartree
401	O17 Ryd(4d)	0.000008609	6.251524438 Hartree
402	O17 Ryd(3d)	0.006101914	1.694315728 Hartree
403	O17 Ryd(4d)	0.000063583	6.402935497 Hartree
404	O17 Ryd(3d)	0.007283017	2.196124515 Hartree
405	O17 Ryd(4d)	0.000027072	6.702864318 Hartree
406	O17 Ryd(3d)	0.002216474	1.818229256 Hartree
407	O17 Ryd(4d)	0.000013781	6.450982441 Hartree
408	O17 Ryd(4f)	0.000069544	5.411626070 Hartree
409	O17 Ryd(4f)	0.000006137	5.262574843 Hartree
410	O17 Ryd(4f)	0.000122778	5.608162752 Hartree
411	O17 Ryd(4f)	0.000188797	5.545884814 Hartree
412	O17 Ryd(4f)	0.000010823	5.412773291 Hartree
413	O17 Ryd(4f)	0.000263341	5.906750957 Hartree
414	O17 Ryd(4f)	0.000278553	5.769314606 Hartree
415	H18 Val(1S)	0.787232123	0.013472028 Hartree
416	H18 Ryd(2S)	0.000673088	0.477085627 Hartree
417	H18 Ryd(3S)	0.000135570	2.054358883 Hartree
418	H18 Ryd(3p)	0.000025118	3.891163092 Hartree
419	H18 Ryd(2p)	0.000260449	1.500032133 Hartree
420	H18 Ryd(3p)	0.000301208	4.063655716 Hartree
421	H18 Ryd(2p)	0.000062672	3.007975857 Hartree
422	H18 Ryd(3p)	0.000240297	4.029556928 Hartree
423	H18 Ryd(2p)	0.000057683	2.904525234 Hartree
424	H18 Ryd(3d)	0.000022009	3.723477262 Hartree
425	H18 Ryd(3d)	0.000077315	3.681754968 Hartree
426	H18 Ryd(3d)	0.000098852	4.071893651 Hartree
427	H18 Ryd(3d)	0.000075705	3.729622926 Hartree
428	H18 Ryd(3d)	0.000054864	3.912997169 Hartree
429	H19 Val(1S)	0.763571226	0.042730976 Hartree
430	H19 Ryd(2S)	0.000841223	0.583218166 Hartree
431	H19 Ryd(3S)	0.000130908	1.918705351 Hartree
432	H19 Ryd(3p)	0.000312536	4.010208090 Hartree
433	H19 Ryd(2p)	0.000087546	3.123255513 Hartree
434	H19 Ryd(3p)	0.000226629	3.947116088 Hartree
435	H19 Ryd(2p)	0.000108133	2.958531052 Hartree
436	H19 Ryd(3p)	0.000035068	3.840474707 Hartree
437	H19 Ryd(2p)	0.000029009	1.669339922 Hartree
438	H19 Ryd(3d)	0.000113254	4.079755115 Hartree
439	H19 Ryd(3d)	0.000089417	3.726458320 Hartree
440	H19 Ryd(3d)	0.000035408	3.724379757 Hartree
441	H19 Ryd(3d)	0.000079036	4.012745475 Hartree
442	H19 Ryd(3d)	0.000037110	3.675392122 Hartree
443	H20 Val(1S)	0.776190623	0.018094743 Hartree
444	H20 Ryd(2S)	0.000472060	0.502577355 Hartree
445	H20 Ryd(3S)	0.000135793	1.990571755 Hartree
446	H20 Ryd(3p)	0.000032231	3.834918770 Hartree
447	H20 Ryd(2p)	0.000227503	1.672474135 Hartree
448	H20 Ryd(3p)	0.000126223	3.876625378 Hartree
449	H20 Ryd(2p)	0.000096175	2.145845060 Hartree
450	H20 Ryd(3p)	0.000394212	3.992205839 Hartree
451	H20 Ryd(2p)	0.000030024	3.949152554 Hartree
452	H20 Ryd(3d)	0.000008067	3.540180225 Hartree
453	H20 Ryd(3d)	0.000101959	3.889019741 Hartree
454	H20 Ryd(3d)	0.000089006	4.038514678 Hartree
455	H20 Ryd(3d)	0.000048319	3.523790147 Hartree
456	H20 Ryd(3d)	0.000091361	4.136964200 Hartree

Natural Hybrid Orbitals

Display Range		- / 456
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.54%)p2.63(72.39%)d0.00(0.06%)	1.053061971	-0.168235661 Hartree
2	BD(1)C2(C1)	0.990615589	-0.141467337 Hartree
3	BD(1)C1(H18) 1s(24.06%)p3.15(75.88%)d0.00(0.05%)	1.199721332	-0.184177900 Hartree
4	BD(1)H18(C1)	0.787876003	0.014302291 Hartree
5	BD(1)C1(H19) 1s(24.70%)p3.05(75.25%)d0.00(0.04%)	1.227115831	-0.183392845 Hartree
6	BD(1)H19(C1)	0.764221319	0.043486728 Hartree
7	BD(1)C1(H20) 1s(23.66%)p3.22(76.29%)d0.00(0.05%)	1.204948291	-0.185236448 Hartree
8	BD(1)H20(C1)	0.776827442	0.018607380 Hartree
9	BD(1)C2(N3) 2s(31.56%)p2.17(68.40%)d0.00(0.04%)	0.788733399	-0.043378180 Hartree
10	BD(1)N3(C2)	1.281048980	-0.382433636 Hartree
11	BD(1)C2(O17) 2s(34.12%)p1.93(65.83%)d0.00(0.04%)	0.721569957	0.022894950 Hartree
12	BD(1)O17(C2)	1.286928171	-0.510922379 Hartree
13	BD(2)C2(O17) 2s(0.02%)p99.99(99.79%)d8.32(0.18%)	0.769982037	-0.106478912 Hartree
14	BD(2)O17(C2)	1.478422446	-0.279425583 Hartree
15	BD(1)N3(C4) 3s(37.03%)p1.70(62.87%)d0.00(0.09%)	1.231391204	-0.365917435 Hartree
16	BD(1)C4(N3)	0.785524774	-0.061899607 Hartree
17	BD(1)N3(H16) 3s(26.21%)p2.81(73.68%)d0.00(0.10%)	1.388234169	-0.377035728 Hartree
18	BD(1)H16(N3)	0.609042567	0.091762957 Hartree
19	BD(1)C4(C5) 4s(35.23%)p1.84(64.72%)d0.00(0.04%)	1.012844270	-0.097767831 Hartree
20	BD(1)C5(C4)	0.982321084	-0.090211041 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.02%)	1.036156190	-0.125443065 Hartree
22	BD(2)C5(C4)	1.040068964	-0.128402717 Hartree
23	BD(1)C4(C9) 4s(36.74%)p1.72(63.21%)d0.00(0.03%)	1.026584275	-0.103427295 Hartree
24	BD(1)C9(C4)	0.971510416	-0.074607667 Hartree
25	BD(1)C5(C6) 5s(36.44%)p1.74(63.46%)d0.00(0.08%)	0.992673863	-0.094846892 Hartree
26	BD(1)C6(C5)	0.995148277	-0.094298726 Hartree
27	BD(1)C5(H15) 5s(27.68%)p2.61(72.26%)d0.00(0.04%)	1.191666944	-0.158265694 Hartree
28	BD(1)H15(C5)	0.797559416	0.035953724 Hartree
29	BD(1)C6(C7) 6s(35.16%)p1.84(64.71%)d0.00(0.11%)	1.005851243	-0.095821480 Hartree
30	BD(1)C7(C6)	1.004054254	-0.094967333 Hartree
31	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.04%)	1.071187287	-0.131720082 Hartree
32	BD(2)C7(C6)	0.978063114	-0.120227759 Hartree
33	BD(1)C6(H14) 6s(28.05%)p2.56(71.86%)d0.00(0.07%)	1.195800491	-0.162936982 Hartree
34	BD(1)H14(C6)	0.793748150	0.033839971 Hartree
35	BD(1)C7(C8) 7s(36.82%)p1.71(63.12%)d0.00(0.04%)	1.012596739	-0.094040582 Hartree
36	BD(1)C8(C7)	0.991023182	-0.082685762 Hartree
37	BD(1)C7(O12) 7s(26.09%)p2.83(73.81%)d0.00(0.09%)	0.686702087	-0.057162705 Hartree
38	BD(1)O12(C7)	1.329664882	-0.516887097 Hartree
39	BD(1)C8(C9) 8s(36.74%)p1.72(63.17%)d0.00(0.07%)	0.996341201	-0.080580368 Hartree
40	BD(1)C9(C8)	0.990989521	-0.077285108 Hartree
41	BD(2)C8(C9) 8s(0.00%)p1.00(99.92%)d0.00(0.05%)	1.032396597	-0.115788862 Hartree
42	BD(2)C9(C8)	0.996613649	-0.109892938 Hartree
43	BD(1)C8(H11) 8s(28.50%)p2.51(71.42%)d0.00(0.06%)	1.210858389	-0.150325708 Hartree
44	BD(1)H11(C8)	0.776866356	0.064107694 Hartree
45	BD(1)C9(H10) 9s(29.57%)p2.38(70.37%)d0.00(0.04%)	1.243873118	-0.149975368 Hartree
46	BD(1)H10(C9)	0.744570176	0.102854314 Hartree
47	BD(1)O12(H13) 12s(21.50%)p3.65(78.39%)d0.00(0.11%)	1.470062645	-0.486706700 Hartree
48	BD(1)H13(O12)	0.524143885	0.145190580 Hartree
49	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999399814	-10.406168615 Hartree
50	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999518690	-10.525776912 Hartree
51	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999382363	-14.616079171 Hartree
52	CR(1)C4 s(100.00%)	1.999020477	-10.444318921 Hartree
53	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999194340	-10.400604455 Hartree
54	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999154948	-10.397732550 Hartree
55	CR(1)C7 s(100.00%)	1.998871522	-10.465062680 Hartree
56	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999166376	-10.387464058 Hartree
57	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999169992	-10.387103180 Hartree
58	CR(1)O12 s(100.00%)p0.00(0.00%)	1.999797766	-19.438184674 Hartree
59	CR(1)O17 s(100.00%)p0.00(0.00%)	1.999779358	-19.315196054 Hartree
60	LP(1)N3 s(0.02%)p99.99(99.93%)d1.20(0.02%)	1.697535567	-0.319478684 Hartree
61	LP(1)O12 s(44.83%)p1.23(55.11%)d0.00(0.05%)	1.979026731	-0.705543767 Hartree
62	LP(2)O12 s(0.00%)p1.00(99.86%)d0.00(0.13%)	1.892652876	-0.399354102 Hartree
63	LP(1)O17 s(59.13%)p0.69(40.77%)d0.00(0.10%)	1.976295148	-0.796063887 Hartree
64	LP(2)O17 s(0.01%)p1.00(99.73%)d0.00(0.24%)	1.873806140	-0.329958604 Hartree
65	RY*(1)C1 s(0.85%)p99.99(88.45%)d12.32(10.44%)	0.001421584	1.048567592 Hartree
66	RY*(2)C1 s(25.40%)p2.53(64.21%)d0.35(8.77%)	0.000745519	1.558721704 Hartree
67	RY*(3)C1 s(0.06%)p99.99(41.54%)d99.99(49.20%)	0.000321602	1.725641320 Hartree
68	RY*(4)C1 s(0.51%)p59.58(30.54%)d96.90(49.68%)	0.000206614	2.351464716 Hartree
69	RY*(5)C1 s(0.47%)p26.49(12.40%)d99.99(74.18%)	0.000122166	2.447334548 Hartree
70	RY*(6)C1 s(6.57%)p3.58(23.49%)d8.60(56.47%)	0.000081097	2.393052010 Hartree
71	RY*(7)C1 s(17.61%)p3.18(55.94%)d1.38(24.21%)	0.000035908	2.332199254 Hartree
72	RY*(8)C1 s(0.02%)p99.99(97.16%)d99.99(2.38%)	0.000000314	2.319319285 Hartree
73	RY*(9)C1 s(47.86%)p0.49(23.60%)d0.57(27.29%)	0.000009464	1.517991569 Hartree
74	RY*(10)C1 s(0.23%)p38.62(8.72%)d99.99(90.93%)	0.000002552	3.428148217 Hartree
75	RY*(11)C1 s(0.01%)p1.00(25.26%)d2.94(74.31%)	0.000002860	2.750736405 Hartree
76	RY*(12)C1 s(0.93%)p85.63(80.04%)d20.19(18.87%)	0.000005949	2.171596627 Hartree
77	RY*(13)C1 s(0.25%)p73.07(17.91%)d99.99(81.65%)	0.000004860	2.850470916 Hartree
78	RY*(14)C1 s(0.22%)p23.67(5.24%)d99.99(94.47%)	0.000001869	2.590526154 Hartree
79	RY*(15)C1 s(96.29%)p0.04(3.40%)d0.00(0.30%)	0.000001696	5.248339651 Hartree
80	RY*(16)C1 s(1.19%)p5.68(6.77%)d76.93(91.61%)	0.000004177	3.259072643 Hartree
81	RY*(17)C1 s(0.29%)p3.22(0.94%)d99.99(98.54%)	0.000001438	3.364187956 Hartree
82	RY*(18)C1 s(0.51%)p5.36(2.75%)d99.99(96.21%)	0.000002735	2.794371225 Hartree
83	RY*(19)C1 s(0.00%)p1.00(2.88%)d0.76(2.20%)	0.000000549	3.574815845 Hartree
84	RY*(20)C1 s(0.01%)p7.95(0.11%)d99.99(5.86%)	0.000000645	3.671886871 Hartree
85	RY*(21)C1 s(0.01%)p20.16(0.23%)d17.48(0.20%)	0.000001549	3.983929492 Hartree
86	RY*(22)C1 s(0.02%)p99.99(5.45%)d99.99(14.03%)	0.000002118	3.543504792 Hartree
87	RY*(23)C1 s(0.04%)p69.66(2.60%)d99.99(5.55%)	0.000000666	3.503627543 Hartree
88	RY*(24)C1 s(0.04%)p4.50(0.16%)d99.99(4.61%)	0.000007833	3.532708132 Hartree
89	RY*(25)C1 s(0.66%)p0.63(0.42%)d27.02(17.84%)	0.000002404	3.467581981 Hartree
90	RY*(1)C2 s(16.00%)p5.19(83.06%)d0.05(0.87%)	0.014532793	1.233239759 Hartree
91	RY*(2)C2 s(3.18%)p25.91(82.41%)d4.39(13.98%)	0.004958894	1.786381102 Hartree
92	RY*(3)C2 s(0.02%)p99.99(16.91%)d99.99(79.23%)	0.003115813	2.323293884 Hartree
93	RY*(4)C2 s(11.38%)p1.79(20.38%)d5.77(65.66%)	0.001273786	3.532563522 Hartree
94	RY*(5)C2 s(1.39%)p48.78(67.59%)d21.40(29.66%)	0.000953761	1.516099656 Hartree
95	RY*(6)C2 s(44.57%)p0.22(10.00%)d1.00(44.39%)	0.000432679	3.162620410 Hartree
96	RY*(7)C2 s(7.94%)p1.66(13.19%)d8.89(70.56%)	0.000285551	2.325330612 Hartree
97	RY*(8)C2 s(26.71%)p0.31(8.38%)d2.38(63.54%)	0.000277968	3.838791074 Hartree
98	RY*(9)C2 s(22.51%)p0.12(2.65%)d2.77(62.36%)	0.000192105	2.517083464 Hartree
99	RY*(10)C2 s(21.53%)p2.90(62.35%)d0.64(13.69%)	0.000051791	2.465265425 Hartree
100	RY*(11)C2 s(6.76%)p0.78(5.28%)d12.32(83.33%)	0.000042550	3.099228387 Hartree
101	RY*(12)C2 s(0.33%)p99.99(93.65%)d17.42(5.68%)	0.000013646	2.471093819 Hartree
102	RY*(13)C2 s(0.02%)p54.82(1.21%)d99.99(98.64%)	0.000002522	2.418147821 Hartree
103	RY*(14)C2 s(0.01%)p1.00(1.12%)d87.95(98.37%)	0.000000300	2.846364966 Hartree
104	RY*(15)C2 s(1.60%)p0.80(1.28%)d60.48(96.67%)	0.000003812	3.959219395 Hartree
105	RY*(16)C2 s(0.01%)p1.00(98.00%)d0.02(1.89%)	0.000004683	1.903052592 Hartree
106	RY*(17)C2 s(7.99%)p2.69(21.50%)d8.82(70.48%)	0.000004340	4.027982293 Hartree
107	RY*(18)C2 s(22.67%)p0.39(8.91%)d3.01(68.29%)	0.000007371	2.761749570 Hartree
108	RY*(19)C2 s(0.00%)p1.00(0.22%)d4.30(0.93%)	0.000000376	3.413207377 Hartree
109	RY*(20)C2 s(0.18%)p1.36(0.24%)d27.67(4.89%)	0.000001513	3.501532495 Hartree
110	RY*(21)C2 s(0.30%)p1.09(0.33%)d6.40(1.93%)	0.000002230	3.714518649 Hartree
111	RY*(22)C2 s(0.02%)p4.82(0.12%)d99.99(11.74%)	0.000000039	3.653059236 Hartree
112	RY*(23)C2 s(0.01%)p1.00(0.18%)d17.88(3.16%)	0.000001092	3.641242251 Hartree
113	RY*(24)C2 s(3.94%)p0.24(0.93%)d1.94(7.66%)	0.000009764	4.658749156 Hartree
114	RY*(25)C2 s(0.94%)p0.44(0.41%)d2.22(2.09%)	0.000004672	4.930542418 Hartree
115	RY*(1)N3 s(0.11%)p99.99(89.57%)d89.44(9.92%)	0.003761516	0.756907911 Hartree
116	RY*(2)N3 s(5.23%)p16.99(88.94%)d1.04(5.43%)	0.003322906	1.510293909 Hartree
117	RY*(3)N3 s(37.47%)p0.97(36.22%)d0.67(25.17%)	0.001360890	2.603398741 Hartree
118	RY*(4)N3 s(1.74%)p26.51(46.13%)d29.64(51.59%)	0.000560497	2.393204476 Hartree
119	RY*(5)N3 s(1.63%)p4.44(7.25%)d54.92(89.57%)	0.000340564	2.765546166 Hartree
120	RY*(6)N3 s(35.57%)p0.71(25.33%)d0.97(34.66%)	0.000271646	2.180984413 Hartree
121	RY*(7)N3 s(1.47%)p0.93(1.36%)d64.20(94.07%)	0.000223059	2.774612983 Hartree
122	RY*(8)N3 s(5.74%)p0.42(2.38%)d15.56(89.24%)	0.000121563	2.466224852 Hartree
123	RY*(9)N3 s(0.75%)p28.47(21.48%)d94.12(71.00%)	0.000106939	2.273583317 Hartree
124	RY*(10)N3 s(1.22%)p0.52(0.63%)d80.07(97.37%)	0.000101254	2.974903529 Hartree
125	RY*(11)N3 s(2.80%)p16.76(47.00%)d15.76(44.18%)	0.000083704	4.354978261 Hartree
126	RY*(12)N3 s(3.65%)p10.74(39.17%)d15.08(55.01%)	0.000033609	4.241145810 Hartree
127	RY*(13)N3 s(92.06%)p0.04(4.04%)d0.04(3.39%)	0.000010212	8.124136193 Hartree
128	RY*(14)N3 s(5.58%)p13.64(76.17%)d3.12(17.43%)	0.000014219	4.006664561 Hartree
129	RY*(15)N3 s(4.32%)p0.51(2.21%)d1.98(8.55%)	0.000016366	5.031838683 Hartree
130	RY*(16)N3 s(0.18%)p29.05(5.31%)d99.99(94.25%)	0.000009099	4.889332400 Hartree
131	RY*(17)N3 s(0.08%)p43.25(3.42%)d42.25(3.34%)	0.000010993	5.163929567 Hartree
132	RY*(18)N3 s(0.28%)p2.17(0.60%)d99.99(91.39%)	0.000003213	4.818640610 Hartree
133	RY*(19)N3 s(0.04%)p4.84(0.18%)d9.94(0.36%)	0.000000074	4.412258538 Hartree
134	RY*(20)N3 s(0.12%)p25.78(3.14%)d41.21(5.01%)	0.000004865	4.657502285 Hartree
135	RY*(21)N3 s(0.05%)p6.72(0.34%)d17.30(0.89%)	0.000000900	4.584357913 Hartree
136	RY*(22)N3 s(0.00%)p1.00(0.02%)d99.99(2.68%)	0.000000036	4.464851194 Hartree
137	RY*(23)N3 s(0.00%)p1.00(0.34%)d13.06(4.50%)	0.000000513	4.343901667 Hartree
138	RY*(24)N3 s(0.02%)p53.60(0.83%)d99.99(98.99%)	0.000000322	4.477307116 Hartree
139	RY*(25)N3 s(0.02%)p99.99(98.23%)d79.32(1.65%)	0.000001848	3.195789639 Hartree
140	RY*(1)C4 s(5.00%)p16.70(83.45%)d2.28(11.38%)	0.005847492	1.823168308 Hartree
141	RY*(2)C4 s(7.55%)p10.21(77.05%)d2.03(15.31%)	0.004521294	1.918344206 Hartree
142	RY*(3)C4 s(0.02%)p99.99(82.53%)d99.99(17.05%)	0.002859163	1.020973070 Hartree
143	RY*(4)C4 s(1.90%)p5.13(9.74%)d46.04(87.38%)	0.001529513	3.369237930 Hartree
144	RY*(5)C4 s(1.44%)p9.99(14.39%)d58.13(83.71%)	0.001088697	2.551002572 Hartree
145	RY*(6)C4 s(74.74%)p0.17(12.71%)d0.15(11.35%)	0.000710545	2.182975923 Hartree
146	RY*(7)C4 s(4.90%)p1.89(9.28%)d17.33(84.87%)	0.000674668	1.812036672 Hartree
147	RY*(8)C4 s(0.00%)p1.00(0.46%)d99.99(97.02%)	0.000400937	3.123733211 Hartree
148	RY*(9)C4 s(1.78%)p4.88(8.67%)d48.59(86.27%)	0.000202699	2.758108740 Hartree
149	RY*(10)C4 s(6.56%)p6.75(44.31%)d6.57(43.12%)	0.000128265	2.785791981 Hartree
150	RY*(11)C4 s(0.81%)p12.73(10.32%)d39.42(31.98%)	0.000093051	4.573594163 Hartree
151	RY*(12)C4 s(9.08%)p1.91(17.34%)d7.63(69.27%)	0.000066365	3.514000041 Hartree
152	RY*(13)C4 s(0.95%)p18.53(17.55%)d69.19(65.52%)	0.000059870	1.911396176 Hartree
153	RY*(14)C4 s(50.67%)p0.49(24.89%)d0.16(7.95%)	0.000033031	2.524733155 Hartree
154	RY*(15)C4 s(2.25%)p33.54(75.41%)d9.34(21.00%)	0.000012494	3.523085894 Hartree
155	RY*(16)C4 s(0.01%)p1.00(31.28%)d2.02(63.14%)	0.000014084	2.242675272 Hartree
156	RY*(17)C4 s(16.07%)p1.10(17.63%)d2.30(36.92%)	0.000016000	3.734215125 Hartree
157	RY*(18)C4 s(8.55%)p0.05(0.45%)d10.52(89.95%)	0.000002539	4.367195193 Hartree
158	RY*(19)C4 s(0.00%)p1.00(1.23%)d1.36(1.68%)	0.000000291	3.295308574 Hartree
159	RY*(20)C4 s(0.61%)p0.99(0.61%)d10.52(6.45%)	0.000006928	3.477950146 Hartree
160	RY*(21)C4 s(0.03%)p25.22(0.75%)d50.01(1.48%)	0.000009045	3.678692960 Hartree
161	RY*(22)C4 s(0.01%)p1.00(0.81%)d16.05(13.03%)	0.000000024	3.275753678 Hartree
162	RY*(23)C4 s(0.00%)p1.00(0.09%)d92.98(8.80%)	0.000000327	3.345994524 Hartree
163	RY*(24)C4 s(7.11%)p0.32(2.29%)d0.32(2.29%)	0.000007215	5.060418985 Hartree
164	RY*(25)C4 s(0.01%)p1.00(56.90%)d0.75(42.95%)	0.000002930	2.326565186 Hartree
165	RY*(1)C5 s(0.01%)p1.00(78.58%)d0.27(21.31%)	0.004650037	1.825618693 Hartree
166	RY*(2)C5 s(0.10%)p99.99(92.11%)d74.08(7.67%)	0.001864975	2.397480499 Hartree
167	RY*(3)C5 s(55.50%)p0.09(5.14%)d0.67(37.17%)	0.001308265	2.758201784 Hartree
168	RY*(4)C5 s(0.00%)p1.00(82.90%)d0.19(15.76%)	0.001154040	0.607824799 Hartree
169	RY*(5)C5 s(1.00%)p13.95(13.93%)d81.23(81.12%)	0.000578563	2.385707839 Hartree
170	RY*(6)C5 s(0.00%)p1.00(2.52%)d36.99(93.30%)	0.000396893	3.164204938 Hartree
171	RY*(7)C5 s(33.86%)p0.19(6.49%)d1.64(55.44%)	0.000229137	1.725542281 Hartree
172	RY*(8)C5 s(0.11%)p99.99(11.68%)d99.99(84.49%)	0.000155793	1.310489692 Hartree
173	RY*(9)C5 s(0.06%)p69.44(3.85%)d99.99(90.56%)	0.000163904	2.319548651 Hartree
174	RY*(10)C5 s(0.42%)p99.99(75.78%)d12.35(5.21%)	0.000088199	3.002574967 Hartree
175	RY*(11)C5 s(57.84%)p0.10(5.51%)d0.41(23.89%)	0.000081152	2.808553287 Hartree
176	RY*(12)C5 s(17.41%)p2.03(35.42%)d2.13(37.05%)	0.000036810	3.322534660 Hartree
177	RY*(13)C5 s(0.00%)p1.00(5.79%)d16.10(93.13%)	0.000010823	1.320964444 Hartree
178	RY*(14)C5 s(4.58%)p2.17(9.93%)d17.19(78.77%)	0.000014032	3.919748301 Hartree
179	RY*(15)C5 s(6.14%)p2.05(12.56%)d1.26(7.73%)	0.000019387	3.898249028 Hartree
180	RY*(16)C5 s(0.01%)p25.68(0.37%)d99.99(99.51%)	0.000002702	3.164262651 Hartree
181	RY*(17)C5 s(2.13%)p24.62(52.47%)d19.90(42.41%)	0.000011101	3.288644639 Hartree
182	RY*(18)C5 s(5.29%)p0.19(1.02%)d17.33(91.66%)	0.000002959	4.379636708 Hartree
183	RY*(19)C5 s(0.00%)p1.00(0.29%)d0.09(0.02%)	0.000001471	3.316119364 Hartree
184	RY*(20)C5 s(1.57%)p2.58(4.06%)d7.96(12.52%)	0.000001392	3.485906337 Hartree
185	RY*(21)C5 s(0.18%)p10.98(1.98%)d33.58(6.06%)	0.000005155	3.444646471 Hartree
186	RY*(22)C5 s(0.00%)p1.00(0.21%)d28.77(6.01%)	0.000000407	3.382628918 Hartree
187	RY*(23)C5 s(0.00%)p1.00(1.00%)d2.95(2.95%)	0.000001561	3.459036891 Hartree
188	RY*(24)C5 s(13.79%)p0.10(1.35%)d0.10(1.38%)	0.000010027	5.159598164 Hartree
189	RY*(25)C5 s(0.00%)p1.00(95.34%)d0.05(4.64%)	0.000005647	2.159280028 Hartree
190	RY*(1)C6 s(0.02%)p99.99(80.32%)d99.99(18.87%)	0.004497532	1.811570313 Hartree
191	RY*(2)C6 s(2.58%)p36.41(93.96%)d0.98(2.52%)	0.001865462	1.850220145 Hartree
192	RY*(3)C6 s(0.01%)p99.99(73.43%)d99.99(25.14%)	0.001263981	0.608352770 Hartree
193	RY*(4)C6 s(67.58%)p0.06(4.02%)d0.39(26.46%)	0.001127347	2.265907880 Hartree
194	RY*(5)C6 s(0.91%)p23.35(21.30%)d81.78(74.62%)	0.000570092	3.001122746 Hartree
195	RY*(6)C6 s(0.02%)p99.99(13.81%)d99.99(83.83%)	0.000555402	1.693641317 Hartree
196	RY*(7)C6 s(14.62%)p1.96(28.60%)d3.16(46.22%)	0.000308695	2.177872266 Hartree
197	RY*(8)C6 s(0.00%)p1.00(14.30%)d4.79(68.55%)	0.000281588	2.726695792 Hartree
198	RY*(9)C6 s(20.23%)p1.58(31.96%)d1.89(38.20%)	0.000094760	2.822821814 Hartree
199	RY*(10)C6 s(31.29%)p0.48(15.12%)d1.43(44.80%)	0.000078636	2.276106734 Hartree
200	RY*(11)C6 s(1.13%)p33.29(37.48%)d48.73(54.86%)	0.000049728	2.203787923 Hartree
201	RY*(12)C6 s(3.86%)p2.68(10.33%)d17.24(66.50%)	0.000021984	2.002048436 Hartree
202	RY*(13)C6 s(7.56%)p1.03(7.76%)d7.03(53.17%)	0.000022704	2.725324709 Hartree
203	RY*(14)C6 s(1.47%)p11.22(16.52%)d49.00(72.14%)	0.000003746	3.321337950 Hartree
204	RY*(15)C6 s(3.17%)p10.73(33.98%)d19.64(62.18%)	0.000007398	3.477096499 Hartree
205	RY*(16)C6 s(2.73%)p6.50(17.76%)d26.24(71.73%)	0.000003551	3.623675662 Hartree
206	RY*(17)C6 s(29.74%)p0.16(4.85%)d2.19(65.08%)	0.000002803	4.281261839 Hartree
207	RY*(18)C6 s(1.86%)p12.10(22.49%)d34.25(63.64%)	0.000004265	2.884096227 Hartree
208	RY*(19)C6 s(0.29%)p11.69(3.38%)d24.65(7.12%)	0.000000602	3.111496453 Hartree
209	RY*(20)C6 s(1.36%)p1.28(1.74%)d2.28(3.11%)	0.000002226	3.554795871 Hartree
210	RY*(21)C6 s(0.61%)p2.71(1.65%)d8.29(5.04%)	0.000001075	3.436836997 Hartree
211	RY*(22)C6 s(0.30%)p14.72(4.35%)d48.55(14.34%)	0.000000981	3.396280859 Hartree
212	RY*(23)C6 s(0.01%)p1.00(1.41%)d0.69(0.97%)	0.000000056	3.388606542 Hartree
213	RY*(24)C6 s(6.39%)p0.32(2.06%)d1.11(7.07%)	0.000002985	4.687216679 Hartree
214	RY*(25)C6 s(2.34%)p24.71(57.76%)d10.07(23.54%)	0.000005586	2.705941350 Hartree
215	RY*(1)C7 s(1.71%)p56.44(96.38%)d0.92(1.57%)	0.005347043	1.422475303 Hartree
216	RY*(2)C7 s(35.54%)p1.51(53.73%)d0.30(10.52%)	0.002650195	2.225746532 Hartree
217	RY*(3)C7 s(0.00%)p1.00(9.72%)d8.61(83.75%)	0.002190987	2.222786255 Hartree
218	RY*(4)C7 s(38.13%)p1.06(40.47%)d0.41(15.44%)	0.001028586	2.599097445 Hartree
219	RY*(5)C7 s(0.00%)p1.00(83.80%)d0.17(14.01%)	0.000846758	0.875457445 Hartree
220	RY*(6)C7 s(8.30%)p0.79(6.54%)d8.40(69.70%)	0.000569474	3.693488217 Hartree
221	RY*(7)C7 s(0.00%)p1.00(4.26%)d21.25(90.47%)	0.000480127	2.613265202 Hartree
222	RY*(8)C7 s(16.90%)p0.06(0.98%)d3.86(65.30%)	0.000201402	2.831475334 Hartree
223	RY*(9)C7 s(11.80%)p0.68(8.04%)d6.61(78.02%)	0.000121940	4.136379584 Hartree
224	RY*(10)C7 s(0.97%)p25.54(24.84%)d46.30(45.03%)	0.000123751	3.479967606 Hartree
225	RY*(11)C7 s(0.94%)p55.93(52.31%)d46.57(43.56%)	0.000064547	3.440371351 Hartree
226	RY*(12)C7 s(38.45%)p0.93(35.88%)d0.54(20.69%)	0.000027772	3.115183000 Hartree
227	RY*(13)C7 s(13.29%)p1.88(24.97%)d3.98(52.95%)	0.000030916	4.132367773 Hartree
228	RY*(14)C7 s(1.15%)p16.63(19.19%)d28.22(32.57%)	0.000024089	3.702363049 Hartree
229	RY*(15)C7 s(21.41%)p1.01(21.65%)d2.64(56.47%)	0.000001097	4.584494207 Hartree
230	RY*(16)C7 s(0.00%)p1.00(0.49%)d99.99(99.48%)	0.000000017	2.850549787 Hartree
231	RY*(17)C7 s(1.02%)p14.46(14.68%)d73.40(74.53%)	0.000007659	3.682548283 Hartree
232	RY*(18)C7 s(0.00%)p1.00(99.35%)d0.01(0.63%)	0.000003832	2.127256812 Hartree
233	RY*(19)C7 s(0.00%)p1.00(0.04%)d99.99(5.95%)	0.000000029	3.339154476 Hartree
234	RY*(20)C7 s(0.48%)p0.33(0.16%)d25.23(12.17%)	0.000000902	3.637021035 Hartree
235	RY*(21)C7 s(0.09%)p1.35(0.13%)d60.99(5.66%)	0.000005359	3.907902707 Hartree
236	RY*(22)C7 s(0.00%)p1.00(2.12%)d0.38(0.80%)	0.000000114	3.387580240 Hartree
237	RY*(23)C7 s(0.00%)p1.00(0.13%)d37.83(5.04%)	0.000000045	3.529640985 Hartree
238	RY*(24)C7 s(9.86%)p0.02(0.21%)d1.59(15.66%)	0.000000905	4.473808312 Hartree
239	RY*(25)C7 s(0.00%)p1.00(0.14%)d99.99(99.85%)	0.000000024	2.481708563 Hartree
240	RY*(1)C8 s(0.10%)p99.99(85.20%)d99.99(14.06%)	0.004807501	1.763084016 Hartree
241	RY*(2)C8 s(1.82%)p50.66(92.13%)d2.85(5.19%)	0.002112997	1.730871813 Hartree
242	RY*(3)C8 s(0.02%)p99.99(94.11%)d99.99(4.15%)	0.001270628	0.635888700 Hartree
243	RY*(4)C8 s(54.15%)p0.11(5.96%)d0.70(38.01%)	0.001210016	2.616508234 Hartree
244	RY*(5)C8 s(13.51%)p0.46(6.16%)d5.67(76.61%)	0.000692513	3.014786994 Hartree
245	RY*(6)C8 s(0.00%)p1.00(1.22%)d75.33(92.18%)	0.000589074	1.093215964 Hartree
246	RY*(7)C8 s(0.00%)p1.00(2.38%)d38.23(90.97%)	0.000323660	3.258592731 Hartree
247	RY*(8)C8 s(14.78%)p1.10(16.23%)d4.25(62.80%)	0.000258875	2.106295319 Hartree
248	RY*(9)C8 s(15.53%)p1.48(23.04%)d3.40(52.75%)	0.000092101	2.669521803 Hartree
249	RY*(10)C8 s(25.40%)p1.21(30.71%)d1.08(27.47%)	0.000070406	2.544766169 Hartree
250	RY*(11)C8 s(0.82%)p41.50(33.87%)d47.00(38.36%)	0.000052167	3.447430596 Hartree
251	RY*(12)C8 s(26.19%)p0.21(5.42%)d1.88(49.29%)	0.000025727	2.673297905 Hartree
252	RY*(13)C8 s(6.64%)p7.92(52.54%)d5.53(36.73%)	0.000010054	2.994521133 Hartree
253	RY*(14)C8 s(0.00%)p1.00(0.20%)d99.99(99.74%)	0.000000201	3.269038012 Hartree
254	RY*(15)C8 s(18.84%)p0.03(0.62%)d4.25(80.06%)	0.000004071	4.434314684 Hartree
255	RY*(16)C8 s(4.93%)p1.15(5.66%)d17.71(87.31%)	0.000006961	3.819191575 Hartree
256	RY*(17)C8 s(0.00%)p1.00(2.47%)d39.04(96.47%)	0.000007902	1.074744063 Hartree
257	RY*(18)C8 s(0.00%)p1.00(97.64%)d0.02(2.25%)	0.000002959	2.214522089 Hartree
258	RY*(19)C8 s(0.00%)p1.00(0.91%)d3.03(2.77%)	0.000000020	3.225850954 Hartree
259	RY*(20)C8 s(2.08%)p0.88(1.82%)d1.22(2.54%)	0.000001998	3.595470037 Hartree
260	RY*(21)C8 s(0.53%)p0.27(0.14%)d8.07(4.29%)	0.000001501	3.352706601 Hartree
261	RY*(22)C8 s(0.00%)p1.00(0.02%)d99.99(6.62%)	0.000000035	3.350463755 Hartree
262	RY*(23)C8 s(0.00%)p1.00(1.10%)d4.37(4.80%)	0.000000554	3.457502936 Hartree
263	RY*(24)C8 s(13.99%)p0.76(10.64%)d0.40(5.64%)	0.000004898	4.493076042 Hartree
264	RY*(25)C8 s(0.71%)p42.23(30.14%)d26.12(18.64%)	0.000007103	3.577612886 Hartree
265	RY*(1)C9 s(0.08%)p99.99(74.42%)d99.99(25.31%)	0.004320193	1.948520815 Hartree
266	RY*(2)C9 s(0.14%)p99.99(94.19%)d38.22(5.51%)	0.002115402	2.021638806 Hartree
267	RY*(3)C9 s(1.35%)p64.97(87.67%)d7.30(9.85%)	0.001172048	0.670859732 Hartree
268	RY*(4)C9 s(52.92%)p0.11(5.72%)d0.73(38.64%)	0.001111082	2.806463676 Hartree
269	RY*(5)C9 s(0.88%)p23.34(20.65%)d87.01(76.99%)	0.000637425	2.474815607 Hartree
270	RY*(6)C9 s(0.01%)p99.99(1.32%)d99.99(93.90%)	0.000351462	3.277213841 Hartree
271	RY*(7)C9 s(14.29%)p1.02(14.63%)d3.48(49.64%)	0.000208935	2.556250129 Hartree
272	RY*(8)C9 s(19.14%)p0.54(10.38%)d3.51(67.19%)	0.000158342	1.839153701 Hartree
273	RY*(9)C9 s(14.35%)p3.77(54.18%)d1.62(23.29%)	0.000124357	3.059770427 Hartree
274	RY*(10)C9 s(0.02%)p99.99(8.57%)d99.99(86.80%)	0.000118277	1.329355641 Hartree
275	RY*(11)C9 s(17.87%)p1.39(24.78%)d2.76(49.35%)	0.000074691	3.237385859 Hartree
276	RY*(12)C9 s(46.26%)p0.21(9.74%)d0.47(21.85%)	0.000026824	2.924261338 Hartree
277	RY*(13)C9 s(3.37%)p13.54(45.67%)d11.26(37.98%)	0.000021786	3.628440298 Hartree
278	RY*(14)C9 s(2.43%)p2.01(4.89%)d37.95(92.23%)	0.000028860	3.806437808 Hartree
279	RY*(15)C9 s(0.40%)p66.98(26.93%)d15.23(6.12%)	0.000024742	3.824483750 Hartree
280	RY*(16)C9 s(0.01%)p99.99(96.32%)d99.99(2.96%)	0.000012007	2.144305247 Hartree
281	RY*(17)C9 s(0.00%)p1.00(0.34%)d99.99(99.52%)	0.000006405	1.192162382 Hartree
282	RY*(18)C9 s(7.41%)p0.04(0.26%)d11.76(87.15%)	0.000003176	4.294328317 Hartree
283	RY*(19)C9 s(0.00%)p1.00(0.95%)d0.26(0.25%)	0.000001031	3.346680098 Hartree
284	RY*(20)C9 s(7.53%)p0.57(4.33%)d0.57(4.32%)	0.000001814	3.446261752 Hartree
285	RY*(21)C9 s(0.10%)p88.62(8.61%)d90.41(8.79%)	0.000002425	3.515750144 Hartree
286	RY*(22)C9 s(0.01%)p1.00(1.13%)d6.31(7.13%)	0.000000442	3.441689964 Hartree
287	RY*(23)C9 s(0.00%)p1.00(0.31%)d4.44(1.39%)	0.000003554	3.423506061 Hartree
288	RY*(24)C9 s(11.44%)p0.29(3.27%)d0.41(4.64%)	0.000003155	4.848952674 Hartree
289	RY*(25)C9 s(0.00%)p1.00(1.07%)d92.33(98.93%)	0.000000061	3.312622175 Hartree
290	RY*(1)H10 s(95.84%)p0.01(1.08%)d0.03(3.07%)	0.000880843	1.363265352 Hartree
291	RY*(2)H10 s(69.54%)p0.31(21.35%)d0.13(9.11%)	0.000213334	2.792056045 Hartree
292	RY*(3)H10 s(0.06%)p99.99(64.01%)d99.99(35.94%)	0.000156595	2.044374076 Hartree
293	RY*(4)H10 s(0.17%)p99.99(65.99%)d99.99(33.84%)	0.000085966	2.966565039 Hartree
294	RY*(5)H10 s(5.07%)p4.54(22.99%)d14.19(71.94%)	0.000061322	4.321094025 Hartree
295	RY*(6)H10 s(12.58%)p3.65(45.86%)d3.30(41.56%)	0.000060473	3.391607833 Hartree
296	RY*(7)H10 s(12.19%)p5.26(64.20%)d1.94(23.60%)	0.000021029	3.301872350 Hartree
297	RY*(8)H10 s(0.33%)p99.99(86.80%)d38.87(12.87%)	0.000006034	4.445570283 Hartree
298	RY*(9)H10 s(4.20%)p1.68(7.07%)d21.13(88.73%)	0.000006331	4.831570748 Hartree
299	RY*(10)H10 s(0.00%)p1.00(16.44%)d5.08(83.55%)	0.000006290	3.792999038 Hartree
300	RY*(11)H10 s(0.00%)p1.00(19.56%)d4.11(80.44%)	0.000007317	3.756810595 Hartree
301	RY*(12)H10 s(0.06%)p99.99(84.61%)d99.99(15.33%)	0.000006136	4.516259162 Hartree
302	RY*(13)H10 s(0.00%)p1.00(99.98%)d0.00(0.01%)	0.000001071	3.492207347 Hartree
303	RY*(1)H11 s(94.82%)p0.02(1.77%)d0.04(3.41%)	0.000866907	0.938587098 Hartree
304	RY*(2)H11 s(75.68%)p0.23(17.33%)d0.09(6.99%)	0.000231016	2.690815398 Hartree
305	RY*(3)H11 s(0.01%)p1.00(72.42%)d0.38(27.58%)	0.000199906	1.790374184 Hartree
306	RY*(4)H11 s(2.06%)p34.49(71.12%)d13.00(26.82%)	0.000129021	2.087483082 Hartree
307	RY*(5)H11 s(5.88%)p3.68(21.64%)d12.33(72.48%)	0.000044721	4.388488323 Hartree
308	RY*(6)H11 s(10.27%)p8.69(89.26%)d0.05(0.47%)	0.000024059	4.263023311 Hartree
309	RY*(7)H11 s(0.00%)p1.00(3.30%)d29.27(96.70%)	0.000012907	3.579091453 Hartree
310	RY*(8)H11 s(2.51%)p9.23(23.17%)d29.60(74.31%)	0.000017276	3.774796927 Hartree
311	RY*(9)H11 s(1.38%)p66.70(92.06%)d4.76(6.56%)	0.000002222	4.137646307 Hartree
312	RY*(10)H11 s(0.00%)p1.00(98.60%)d0.01(1.40%)	0.000000152	3.587881517 Hartree
313	RY*(11)H11 s(0.00%)p1.00(25.69%)d2.89(74.31%)	0.000006849	3.927643683 Hartree
314	RY*(12)H11 s(3.60%)p0.28(1.00%)d26.52(95.40%)	0.000003459	4.327530433 Hartree
315	RY*(13)H11 s(3.87%)p21.34(82.58%)d3.50(13.55%)	0.000003905	3.900983913 Hartree
316	RY*(1)O12 s(0.00%)p1.00(94.74%)d0.05(5.16%)	0.001819345	0.940141679 Hartree
317	RY*(2)O12 s(13.92%)p5.43(75.63%)d0.74(10.26%)	0.001199886	1.331310492 Hartree
318	RY*(3)O12 s(38.57%)p1.24(47.88%)d0.28(10.73%)	0.000172359	2.777128801 Hartree
319	RY*(4)O12 s(0.45%)p56.05(25.42%)d99.99(72.08%)	0.000069761	3.054043805 Hartree
320	RY*(5)O12 s(3.75%)p10.46(39.25%)d12.73(47.77%)	0.000039051	3.035509440 Hartree
321	RY*(6)O12 s(0.00%)p1.00(0.64%)d99.99(92.20%)	0.000039471	2.559159472 Hartree
322	RY*(7)O12 s(0.28%)p52.78(14.74%)d99.99(80.56%)	0.000026026	3.460496489 Hartree
323	RY*(8)O12 s(0.00%)p1.00(99.63%)d0.00(0.35%)	0.000000052	3.902907503 Hartree
324	RY*(9)O12 s(92.44%)p0.01(0.69%)d0.07(6.70%)	0.000000771	9.531551597 Hartree
325	RY*(10)O12 s(1.91%)p1.91(3.66%)d49.28(94.11%)	0.000000579	6.092579963 Hartree
326	RY*(11)O12 s(0.00%)p1.00(3.64%)d26.41(96.16%)	0.000003745	2.312530214 Hartree
327	RY*(12)O12 s(0.00%)p1.00(1.26%)d78.41(98.63%)	0.000000232	6.292964062 Hartree
328	RY*(13)O12 s(2.74%)p34.72(95.08%)d0.69(1.88%)	0.000004556	4.316356520 Hartree
329	RY*(14)O12 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000001	6.107016152 Hartree
330	RY*(15)O12 s(30.31%)p0.50(15.18%)d1.70(51.49%)	0.000002523	2.636918355 Hartree
331	RY*(16)O12 s(1.48%)p0.15(0.22%)d66.26(98.24%)	0.000000624	6.506610152 Hartree
332	RY*(17)O12 s(5.69%)p13.29(75.61%)d3.26(18.53%)	0.000002287	3.970596003 Hartree
333	RY*(18)O12 s(0.19%)p8.77(1.65%)d99.99(98.09%)	0.000001886	6.486857114 Hartree
334	RY*(19)O12 s(0.00%)p1.00(0.04%)d0.39(0.02%)	0.000000007	5.498565142 Hartree
335	RY*(20)O12 s(0.02%)p61.58(0.98%)d86.32(1.37%)	0.000001469	5.370517378 Hartree
336	RY*(21)O12 s(0.03%)p1.29(0.04%)d9.29(0.30%)	0.000000213	5.487753333 Hartree
337	RY*(22)O12 s(0.00%)p1.00(0.12%)d15.04(1.82%)	0.000000005	5.395771776 Hartree
338	RY*(23)O12 s(0.00%)p1.00(0.02%)d99.99(5.60%)	0.000000006	5.473518168 Hartree
339	RY*(24)O12 s(7.96%)p0.42(3.37%)d0.73(5.78%)	0.000001124	5.460473718 Hartree
340	RY*(25)O12 s(0.29%)p2.92(0.84%)d6.39(1.84%)	0.000001838	5.880360322 Hartree
341	RY*(1)H13 s(0.00%)p1.00(99.31%)d0.01(0.69%)	0.002253265	1.525845993 Hartree
342	RY*(2)H13 s(19.82%)p4.00(79.30%)d0.04(0.87%)	0.001334296	1.926934847 Hartree
343	RY*(3)H13 s(91.32%)p0.08(7.40%)d0.01(1.28%)	0.000778634	0.700364050 Hartree
344	RY*(4)H13 s(74.38%)p0.24(17.63%)d0.11(7.99%)	0.000322943	2.200428415 Hartree
345	RY*(5)H13 s(1.96%)p42.92(84.26%)d7.02(13.77%)	0.000046763	3.634887182 Hartree
346	RY*(6)H13 s(2.85%)p34.05(97.12%)d0.01(0.03%)	0.000001906	4.034329187 Hartree
347	RY*(7)H13 s(2.37%)p38.19(90.38%)d3.07(7.26%)	0.000004188	3.650647064 Hartree
348	RY*(8)H13 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000006972	3.513236278 Hartree
349	RY*(9)H13 s(3.67%)p4.31(15.79%)d21.97(80.54%)	0.000006269	3.914298315 Hartree
350	RY*(10)H13 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000007742	3.423559058 Hartree
351	RY*(11)H13 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000008148	3.813493455 Hartree
352	RY*(12)H13 s(3.50%)p2.10(7.38%)d25.43(89.12%)	0.000005589	4.220834867 Hartree
353	RY*(13)H13 s(0.25%)p2.47(0.61%)d99.99(99.14%)	0.000005761	3.711945614 Hartree
354	RY*(1)H14 s(94.70%)p0.03(2.69%)d0.03(2.61%)	0.001065473	0.940108083 Hartree
355	RY*(2)H14 s(0.00%)p1.00(77.33%)d0.29(22.67%)	0.000255017	1.620133955 Hartree
356	RY*(3)H14 s(67.13%)p0.39(26.02%)d0.10(6.84%)	0.000223329	2.667418725 Hartree
357	RY*(4)H14 s(9.26%)p7.31(67.70%)d2.49(23.04%)	0.000118522	2.039189227 Hartree
358	RY*(5)H14 s(6.77%)p2.29(15.50%)d11.49(77.73%)	0.000049261	4.260185836 Hartree
359	RY*(6)H14 s(8.48%)p8.89(75.43%)d1.90(16.08%)	0.000032473	3.974735208 Hartree
360	RY*(7)H14 s(0.00%)p1.00(12.41%)d7.06(87.59%)	0.000013219	3.710541982 Hartree
361	RY*(8)H14 s(6.12%)p14.97(91.55%)d0.38(2.33%)	0.000005179	3.510828794 Hartree
362	RY*(9)H14 s(4.99%)p0.19(0.97%)d18.86(94.04%)	0.000003164	4.118461904 Hartree
363	RY*(10)H14 s(2.41%)p39.03(93.88%)d1.55(3.72%)	0.000001505	4.155484284 Hartree
364	RY*(11)H14 s(0.00%)p1.00(15.16%)d5.60(84.84%)	0.000008139	3.786826217 Hartree
365	RY*(12)H14 s(0.00%)p1.00(95.10%)d0.05(4.90%)	0.000000271	3.662460095 Hartree
366	RY*(13)H14 s(0.21%)p99.99(26.20%)d99.99(73.59%)	0.000008084	4.631303781 Hartree
367	RY*(1)H15 s(92.27%)p0.02(1.56%)d0.07(6.18%)	0.000774751	1.370566246 Hartree
368	RY*(2)H15 s(70.57%)p0.29(20.60%)d0.13(8.83%)	0.000234025	2.602246339 Hartree
369	RY*(3)H15 s(0.08%)p99.99(69.18%)d99.99(30.73%)	0.000200409	1.817419965 Hartree
370	RY*(4)H15 s(2.18%)p33.32(72.51%)d11.63(25.31%)	0.000102774	2.134591435 Hartree
371	RY*(5)H15 s(2.92%)p10.84(31.71%)d22.35(65.37%)	0.000051611	4.335698922 Hartree
372	RY*(6)H15 s(17.21%)p3.25(56.00%)d1.56(26.78%)	0.000032282	3.503450596 Hartree
373	RY*(7)H15 s(4.03%)p6.78(27.32%)d17.04(68.65%)	0.000012786	4.285044885 Hartree
374	RY*(8)H15 s(6.02%)p15.00(90.32%)d0.61(3.66%)	0.000003706	3.807566189 Hartree
375	RY*(9)H15 s(4.44%)p0.73(3.26%)d20.77(92.30%)	0.000006010	4.551382028 Hartree
376	RY*(10)H15 s(0.00%)p1.00(4.84%)d19.64(95.15%)	0.000010371	3.567161188 Hartree
377	RY*(11)H15 s(0.00%)p1.00(25.92%)d2.86(74.08%)	0.000004125	3.934301055 Hartree
378	RY*(12)H15 s(0.33%)p99.99(96.73%)d8.83(2.94%)	0.000004417	4.202100126 Hartree
379	RY*(13)H15 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000619	3.548532196 Hartree
380	RY*(1)H16 s(97.15%)p0.03(2.60%)d0.00(0.25%)	0.001817676	0.565917234 Hartree
381	RY*(2)H16 s(0.01%)p99.99(89.36%)d99.99(10.63%)	0.000742495	1.655277939 Hartree
382	RY*(3)H16 s(53.60%)p0.65(34.81%)d0.22(11.59%)	0.000296407	2.042688156 Hartree
383	RY*(4)H16 s(41.07%)p1.01(41.44%)d0.43(17.49%)	0.000205326	2.162692786 Hartree
384	RY*(5)H16 s(0.08%)p99.99(90.38%)d99.99(9.54%)	0.000063781	4.038795103 Hartree
385	RY*(6)H16 s(4.68%)p7.36(34.45%)d13.01(60.87%)	0.000033219	3.796023521 Hartree
386	RY*(7)H16 s(0.50%)p60.79(30.47%)d99.99(69.02%)	0.000024037	4.727143585 Hartree
387	RY*(8)H16 s(2.02%)p32.43(65.39%)d16.16(32.59%)	0.000022620	3.721867480 Hartree
388	RY*(9)H16 s(0.00%)p1.00(0.53%)d99.99(99.47%)	0.000017674	3.433982691 Hartree
389	RY*(10)H16 s(0.60%)p99.99(63.21%)d59.88(36.19%)	0.000002171	4.149335140 Hartree
390	RY*(11)H16 s(0.03%)p99.99(11.06%)d99.99(88.91%)	0.000002912	4.397092662 Hartree
391	RY*(12)H16 s(0.07%)p99.99(98.39%)d21.26(1.54%)	0.000009504	3.555609290 Hartree
392	RY*(13)H16 s(0.21%)p99.99(37.88%)d99.99(61.90%)	0.000003748	5.400049461 Hartree
393	RY*(1)O17 s(2.37%)p40.03(94.85%)d1.17(2.78%)	0.001823930	1.406145672 Hartree
394	RY*(2)O17 s(0.01%)p99.99(89.50%)d99.99(10.00%)	0.001485938	1.215218906 Hartree
395	RY*(3)O17 s(17.61%)p3.37(59.42%)d1.23(21.61%)	0.000217395	1.877353881 Hartree
396	RY*(4)O17 s(22.10%)p0.32(7.03%)d3.13(69.19%)	0.000178725	2.355205876 Hartree
397	RY*(5)O17 s(43.92%)p0.21(9.38%)d1.04(45.60%)	0.000104943	2.623834721 Hartree
398	RY*(6)O17 s(0.88%)p7.75(6.80%)d99.99(88.54%)	0.000071065	1.985397961 Hartree
399	RY*(7)O17 s(26.10%)p0.85(22.24%)d1.74(45.43%)	0.000076126	5.183960229 Hartree
400	RY*(8)O17 s(4.50%)p3.40(15.29%)d16.90(76.14%)	0.000026944	2.732068511 Hartree
401	RY*(9)O17 s(73.69%)p0.12(8.67%)d0.24(17.44%)	0.000003608	6.306875302 Hartree
402	RY*(10)O17 s(0.78%)p3.83(2.98%)d99.99(96.22%)	0.000002222	6.092773285 Hartree
403	RY*(11)O17 s(2.13%)p37.87(80.81%)d7.96(16.99%)	0.000007989	4.052351062 Hartree
404	RY*(12)O17 s(0.01%)p30.68(0.34%)d99.99(99.38%)	0.000000013	6.166321588 Hartree
405	RY*(13)O17 s(0.12%)p39.30(4.58%)d99.99(95.30%)	0.000000738	1.633042126 Hartree
406	RY*(14)O17 s(0.02%)p99.99(3.86%)d99.99(96.12%)	0.000000850	6.210782561 Hartree
407	RY*(15)O17 s(0.14%)p99.99(96.94%)d20.92(2.88%)	0.000004928	4.111021040 Hartree
408	RY*(16)O17 s(1.46%)p0.62(0.90%)d66.66(97.62%)	0.000002481	6.424977486 Hartree
409	RY*(17)O17 s(0.29%)p99.99(95.07%)d15.50(4.45%)	0.000000706	3.888007580 Hartree
410	RY*(18)O17 s(0.91%)p0.48(0.44%)d99.99(98.65%)	0.000000301	6.241662255 Hartree
411	RY*(19)O17 s(0.01%)p1.00(0.14%)d0.25(0.03%)	0.000000033	5.405627221 Hartree
412	RY*(20)O17 s(0.02%)p5.08(0.08%)d58.61(0.88%)	0.000000170	5.230135366 Hartree
413	RY*(21)O17 s(0.63%)p0.19(0.12%)d4.17(2.61%)	0.000000916	5.557570306 Hartree
414	RY*(22)O17 s(0.00%)p1.00(0.17%)d0.15(0.03%)	0.000000423	5.534643968 Hartree
415	RY*(23)O17 s(0.01%)p2.13(0.02%)d99.99(4.29%)	0.000000324	5.265259885 Hartree
416	RY*(24)O17 s(1.44%)p0.14(0.20%)d1.15(1.66%)	0.000001547	5.798319220 Hartree
417	RY*(25)O17 s(0.96%)p1.51(1.45%)d5.06(4.85%)	0.000000562	5.476338074 Hartree
418	RY*(1)H18 s(92.64%)p0.06(5.31%)d0.02(2.05%)	0.000723197	0.554335934 Hartree
419	RY*(2)H18 s(8.63%)p9.44(81.43%)d1.15(9.95%)	0.000322081	1.503297640 Hartree
420	RY*(3)H18 s(73.93%)p0.25(18.26%)d0.11(7.80%)	0.000138168	2.391157552 Hartree
421	RY*(4)H18 s(3.65%)p7.71(28.13%)d18.71(68.23%)	0.000129323	2.927545168 Hartree
422	RY*(5)H18 s(5.98%)p4.19(25.09%)d11.52(68.93%)	0.000070226	3.827550913 Hartree
423	RY*(6)H18 s(2.60%)p28.35(73.56%)d9.19(23.84%)	0.000035095	2.793642075 Hartree
424	RY*(7)H18 s(3.21%)p28.39(91.22%)d1.73(5.56%)	0.000001339	4.075797744 Hartree
425	RY*(8)H18 s(1.33%)p56.17(74.97%)d17.75(23.70%)	0.000009673	3.589980668 Hartree
426	RY*(9)H18 s(0.25%)p39.01(9.58%)d99.99(90.18%)	0.000002854	3.313824971 Hartree
427	RY*(10)H18 s(0.06%)p99.99(77.66%)d99.99(22.28%)	0.000000684	3.984620654 Hartree
428	RY*(11)H18 s(3.18%)p0.96(3.06%)d29.49(93.76%)	0.000001784	3.938832417 Hartree
429	RY*(12)H18 s(4.40%)p19.30(85.00%)d2.41(10.60%)	0.000003100	4.027812345 Hartree
430	RY*(13)H18 s(0.22%)p99.99(26.68%)d99.99(73.10%)	0.000003426	4.118871103 Hartree
431	RY*(1)H19 s(94.22%)p0.03(2.54%)d0.03(3.24%)	0.000889868	0.724725304 Hartree
432	RY*(2)H19 s(38.49%)p1.56(60.01%)d0.04(1.50%)	0.000226814	1.758312968 Hartree
433	RY*(3)H19 s(0.50%)p35.21(17.49%)d99.99(82.01%)	0.000130464	3.762687466 Hartree
434	RY*(4)H19 s(32.42%)p1.20(39.05%)d0.88(28.53%)	0.000096801	2.984941179 Hartree
435	RY*(5)H19 s(20.31%)p1.18(23.87%)d2.75(55.82%)	0.000070205	2.842027738 Hartree
436	RY*(6)H19 s(0.17%)p99.99(96.53%)d19.35(3.30%)	0.000033189	1.902854735 Hartree
437	RY*(7)H19 s(1.01%)p81.16(81.97%)d16.85(17.02%)	0.000018083	3.953546736 Hartree
438	RY*(8)H19 s(4.66%)p19.27(89.88%)d1.17(5.45%)	0.000001420	3.842703650 Hartree
439	RY*(9)H19 s(2.67%)p1.46(3.90%)d34.97(93.43%)	0.000000452	3.958184524 Hartree
440	RY*(10)H19 s(3.46%)p22.42(77.48%)d5.52(19.07%)	0.000001431	4.077284407 Hartree
441	RY*(11)H19 s(0.07%)p99.99(14.92%)d99.99(85.01%)	0.000005806	3.345271245 Hartree
442	RY*(12)H19 s(0.26%)p99.99(81.92%)d68.19(17.82%)	0.000000223	3.917344362 Hartree
443	RY*(13)H19 s(1.86%)p5.58(10.36%)d47.29(87.78%)	0.000000428	4.198939615 Hartree
444	RY*(1)H20 s(68.73%)p0.38(26.22%)d0.07(5.06%)	0.000612720	0.772060953 Hartree
445	RY*(2)H20 s(43.10%)p1.02(44.05%)d0.30(12.84%)	0.000237211	1.403591045 Hartree
446	RY*(3)H20 s(28.03%)p1.28(35.93%)d1.29(36.04%)	0.000129280	2.275472907 Hartree
447	RY*(4)H20 s(42.35%)p0.60(25.47%)d0.76(32.18%)	0.000123459	2.608840697 Hartree
448	RY*(5)H20 s(1.54%)p23.26(35.87%)d40.57(62.58%)	0.000064548	3.729271082 Hartree
449	RY*(6)H20 s(2.24%)p40.64(91.04%)d3.00(6.72%)	0.000017430	3.585675570 Hartree
450	RY*(7)H20 s(5.08%)p18.51(93.97%)d0.19(0.95%)	0.000002025	4.229950962 Hartree
451	RY*(8)H20 s(2.84%)p33.26(94.32%)d1.00(2.85%)	0.000003816	3.723934292 Hartree
452	RY*(9)H20 s(0.46%)p4.60(2.11%)d99.99(97.43%)	0.000002787	3.473306440 Hartree
453	RY*(10)H20 s(0.53%)p99.99(81.19%)d34.20(18.27%)	0.000001438	4.027631016 Hartree
454	RY*(11)H20 s(0.89%)p12.84(11.46%)d98.24(87.65%)	0.000010435	4.132519173 Hartree
455	RY*(12)H20 s(1.09%)p42.06(45.96%)d48.44(52.94%)	0.000003332	3.435349428 Hartree
456	RY*(13)H20 s(3.20%)p3.85(12.34%)d26.36(84.45%)	0.000007633	3.694723633 Hartree

Natural Bond Orbitals

Display Range		- / 456
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.984355148	-0.716544914 Hartree
2	BD(1)C1-H18	3, 4	1.982614159	-0.596721132 Hartree
3	BD(1)C1-H19	5, 6	1.988374204	-0.589002960 Hartree
4	BD(1)C1-H20	7, 8	1.976764283	-0.592409737 Hartree
5	BD(1)C2-N3	9, 10	1.992199098	-0.919687519 Hartree
6	BD(1)C2-O17	11, 12	1.995244716	-1.174762935 Hartree
7	BD(2)C2-O17	13, 14	1.988598453	-0.444148543 Hartree
8	BD(1)N3-C4	15, 16	1.986475324	-0.884300926 Hartree
9	BD(1)N3-H16	17, 18	1.983012448	-0.745016380 Hartree
10	BD(1)C4-C5	19, 20	1.975119300	-0.781777092 Hartree
11	BD(2)C4-C5	21, 22	1.672118829	-0.303702849 Hartree
12	BD(1)C4-C9	23, 24	1.975051710	-0.773437707 Hartree
13	BD(1)C5-C6	25, 26	1.976734581	-0.789029425 Hartree
14	BD(1)C5-H15	27, 28	1.975474194	-0.595386580 Hartree
15	BD(1)C6-C7	29, 30	1.981451706	-0.789686167 Hartree
16	BD(2)C6-C7	31, 32	1.657553807	-0.303792250 Hartree
17	BD(1)C6-H14	33, 34	1.976050282	-0.598620192 Hartree
18	BD(1)C7-C8	35, 36	1.977953983	-0.779692650 Hartree
19	BD(1)C7-O12	37, 38	1.993674588	-1.000875095 Hartree
20	BD(1)C8-C9	39, 40	1.976450372	-0.776843065 Hartree
21	BD(2)C8-C9	41, 42	1.694326531	-0.291866496 Hartree
22	BD(1)C8-H11	43, 44	1.975150681	-0.579871670 Hartree
23	BD(1)C9-H10	45, 46	1.974626183	-0.574298500 Hartree
24	BD(1)O12-H13	47, 48	1.987570206	-0.830182823 Hartree
25	CR(1)C1	49	1.999399814	-10.406168615 Hartree
26	CR(1)C2	50	1.999518690	-10.525776912 Hartree
27	CR(1)N3	51	1.999382363	-14.616079171 Hartree
28	CR(1)C4	52	1.999020477	-10.444318921 Hartree
29	CR(1)C5	53	1.999194340	-10.400604455 Hartree
30	CR(1)C6	54	1.999154948	-10.397732550 Hartree
31	CR(1)C7	55	1.998871522	-10.465062680 Hartree
32	CR(1)C8	56	1.999166376	-10.387464058 Hartree
33	CR(1)C9	57	1.999169992	-10.387103180 Hartree
34	CR(1)O12	58	1.999797766	-19.438184674 Hartree
35	CR(1)O17	59	1.999779358	-19.315196054 Hartree
36	LP(1)N3	60	1.697535567	-0.319478684 Hartree
37	LP(1)O12	61	1.979026730	-0.705543767 Hartree
38	LP(2)O12	62	1.892652876	-0.399354102 Hartree
39	LP(1)O17	63	1.976295148	-0.796063887 Hartree
40	LP(2)O17	64	1.873806140	-0.329958604 Hartree
41	RY*(1)C1	65	0.001421584	1.048567592 Hartree
42	RY*(2)C1	66	0.000745519	1.558721704 Hartree
43	RY*(3)C1	67	0.000321602	1.725641320 Hartree
44	RY*(4)C1	68	0.000206614	2.351464716 Hartree
45	RY*(5)C1	69	0.000122166	2.447334548 Hartree
46	RY*(6)C1	70	0.000081097	2.393052010 Hartree
47	RY*(7)C1	71	0.000035908	2.332199254 Hartree
48	RY*(8)C1	72	0.000000314	2.319319285 Hartree
49	RY*(9)C1	73	0.000009464	1.517991569 Hartree
50	RY*(10)C1	74	0.000002552	3.428148217 Hartree
51	RY*(11)C1	75	0.000002860	2.750736405 Hartree
52	RY*(12)C1	76	0.000005949	2.171596627 Hartree
53	RY*(13)C1	77	0.000004860	2.850470916 Hartree
54	RY*(14)C1	78	0.000001869	2.590526154 Hartree
55	RY*(15)C1	79	0.000001696	5.248339651 Hartree
56	RY*(16)C1	80	0.000004177	3.259072643 Hartree
57	RY*(17)C1	81	0.000001438	3.364187956 Hartree
58	RY*(18)C1	82	0.000002735	2.794371225 Hartree
59	RY*(19)C1	83	0.000000549	3.574815845 Hartree
60	RY*(20)C1	84	0.000000645	3.671886871 Hartree
61	RY*(21)C1	85	0.000001549	3.983929492 Hartree
62	RY*(22)C1	86	0.000002118	3.543504792 Hartree
63	RY*(23)C1	87	0.000000666	3.503627543 Hartree
64	RY*(24)C1	88	0.000007833	3.532708132 Hartree
65	RY*(25)C1	89	0.000002404	3.467581981 Hartree
66	RY*(1)C2	90	0.014532793	1.233239759 Hartree
67	RY*(2)C2	91	0.004958894	1.786381102 Hartree
68	RY*(3)C2	92	0.003115813	2.323293884 Hartree
69	RY*(4)C2	93	0.001273786	3.532563522 Hartree
70	RY*(5)C2	94	0.000953761	1.516099656 Hartree
71	RY*(6)C2	95	0.000432679	3.162620410 Hartree
72	RY*(7)C2	96	0.000285551	2.325330612 Hartree
73	RY*(8)C2	97	0.000277968	3.838791074 Hartree
74	RY*(9)C2	98	0.000192105	2.517083464 Hartree
75	RY*(10)C2	99	0.000051791	2.465265425 Hartree
76	RY*(11)C2	100	0.000042550	3.099228387 Hartree
77	RY*(12)C2	101	0.000013646	2.471093819 Hartree
78	RY*(13)C2	102	0.000002522	2.418147821 Hartree
79	RY*(14)C2	103	0.000000300	2.846364966 Hartree
80	RY*(15)C2	104	0.000003812	3.959219395 Hartree
81	RY*(16)C2	105	0.000004683	1.903052592 Hartree
82	RY*(17)C2	106	0.000004340	4.027982293 Hartree
83	RY*(18)C2	107	0.000007371	2.761749570 Hartree
84	RY*(19)C2	108	0.000000376	3.413207377 Hartree
85	RY*(20)C2	109	0.000001513	3.501532495 Hartree
86	RY*(21)C2	110	0.000002230	3.714518649 Hartree
87	RY*(22)C2	111	0.000000039	3.653059236 Hartree
88	RY*(23)C2	112	0.000001092	3.641242251 Hartree
89	RY*(24)C2	113	0.000009764	4.658749156 Hartree
90	RY*(25)C2	114	0.000004672	4.930542418 Hartree
91	RY*(1)N3	115	0.003761516	0.756907911 Hartree
92	RY*(2)N3	116	0.003322906	1.510293909 Hartree
93	RY*(3)N3	117	0.001360890	2.603398741 Hartree
94	RY*(4)N3	118	0.000560497	2.393204476 Hartree
95	RY*(5)N3	119	0.000340564	2.765546166 Hartree
96	RY*(6)N3	120	0.000271646	2.180984413 Hartree
97	RY*(7)N3	121	0.000223059	2.774612983 Hartree
98	RY*(8)N3	122	0.000121563	2.466224852 Hartree
99	RY*(9)N3	123	0.000106939	2.273583317 Hartree
100	RY*(10)N3	124	0.000101254	2.974903529 Hartree
101	RY*(11)N3	125	0.000083704	4.354978261 Hartree
102	RY*(12)N3	126	0.000033609	4.241145810 Hartree
103	RY*(13)N3	127	0.000010212	8.124136193 Hartree
104	RY*(14)N3	128	0.000014219	4.006664561 Hartree
105	RY*(15)N3	129	0.000016366	5.031838683 Hartree
106	RY*(16)N3	130	0.000009099	4.889332400 Hartree
107	RY*(17)N3	131	0.000010993	5.163929567 Hartree
108	RY*(18)N3	132	0.000003213	4.818640610 Hartree
109	RY*(19)N3	133	0.000000074	4.412258538 Hartree
110	RY*(20)N3	134	0.000004865	4.657502285 Hartree
111	RY*(21)N3	135	0.000000900	4.584357913 Hartree
112	RY*(22)N3	136	0.000000036	4.464851194 Hartree
113	RY*(23)N3	137	0.000000513	4.343901667 Hartree
114	RY*(24)N3	138	0.000000322	4.477307116 Hartree
115	RY*(25)N3	139	0.000001848	3.195789639 Hartree
116	RY*(1)C4	140	0.005847492	1.823168308 Hartree
117	RY*(2)C4	141	0.004521294	1.918344206 Hartree
118	RY*(3)C4	142	0.002859163	1.020973070 Hartree
119	RY*(4)C4	143	0.001529513	3.369237930 Hartree
120	RY*(5)C4	144	0.001088697	2.551002572 Hartree
121	RY*(6)C4	145	0.000710545	2.182975923 Hartree
122	RY*(7)C4	146	0.000674668	1.812036672 Hartree
123	RY*(8)C4	147	0.000400937	3.123733211 Hartree
124	RY*(9)C4	148	0.000202699	2.758108740 Hartree
125	RY*(10)C4	149	0.000128265	2.785791981 Hartree
126	RY*(11)C4	150	0.000093051	4.573594163 Hartree
127	RY*(12)C4	151	0.000066365	3.514000041 Hartree
128	RY*(13)C4	152	0.000059870	1.911396176 Hartree
129	RY*(14)C4	153	0.000033031	2.524733155 Hartree
130	RY*(15)C4	154	0.000012494	3.523085894 Hartree
131	RY*(16)C4	155	0.000014084	2.242675272 Hartree
132	RY*(17)C4	156	0.000016000	3.734215125 Hartree
133	RY*(18)C4	157	0.000002539	4.367195193 Hartree
134	RY*(19)C4	158	0.000000291	3.295308574 Hartree
135	RY*(20)C4	159	0.000006928	3.477950146 Hartree
136	RY*(21)C4	160	0.000009045	3.678692960 Hartree
137	RY*(22)C4	161	0.000000024	3.275753678 Hartree
138	RY*(23)C4	162	0.000000327	3.345994524 Hartree
139	RY*(24)C4	163	0.000007215	5.060418985 Hartree
140	RY*(25)C4	164	0.000002930	2.326565186 Hartree
141	RY*(1)C5	165	0.004650037	1.825618693 Hartree
142	RY*(2)C5	166	0.001864975	2.397480499 Hartree
143	RY*(3)C5	167	0.001308265	2.758201784 Hartree
144	RY*(4)C5	168	0.001154040	0.607824799 Hartree
145	RY*(5)C5	169	0.000578563	2.385707839 Hartree
146	RY*(6)C5	170	0.000396893	3.164204938 Hartree
147	RY*(7)C5	171	0.000229137	1.725542281 Hartree
148	RY*(8)C5	172	0.000155793	1.310489692 Hartree
149	RY*(9)C5	173	0.000163904	2.319548651 Hartree
150	RY*(10)C5	174	0.000088199	3.002574967 Hartree
151	RY*(11)C5	175	0.000081152	2.808553287 Hartree
152	RY*(12)C5	176	0.000036810	3.322534660 Hartree
153	RY*(13)C5	177	0.000010823	1.320964444 Hartree
154	RY*(14)C5	178	0.000014032	3.919748301 Hartree
155	RY*(15)C5	179	0.000019387	3.898249028 Hartree
156	RY*(16)C5	180	0.000002702	3.164262651 Hartree
157	RY*(17)C5	181	0.000011101	3.288644639 Hartree
158	RY*(18)C5	182	0.000002959	4.379636708 Hartree
159	RY*(19)C5	183	0.000001471	3.316119364 Hartree
160	RY*(20)C5	184	0.000001392	3.485906337 Hartree
161	RY*(21)C5	185	0.000005155	3.444646471 Hartree
162	RY*(22)C5	186	0.000000407	3.382628918 Hartree
163	RY*(23)C5	187	0.000001561	3.459036891 Hartree
164	RY*(24)C5	188	0.000010027	5.159598164 Hartree
165	RY*(25)C5	189	0.000005647	2.159280028 Hartree
166	RY*(1)C6	190	0.004497532	1.811570313 Hartree
167	RY*(2)C6	191	0.001865462	1.850220145 Hartree
168	RY*(3)C6	192	0.001263981	0.608352770 Hartree
169	RY*(4)C6	193	0.001127347	2.265907880 Hartree
170	RY*(5)C6	194	0.000570092	3.001122746 Hartree
171	RY*(6)C6	195	0.000555402	1.693641317 Hartree
172	RY*(7)C6	196	0.000308695	2.177872266 Hartree
173	RY*(8)C6	197	0.000281588	2.726695792 Hartree
174	RY*(9)C6	198	0.000094760	2.822821814 Hartree
175	RY*(10)C6	199	0.000078636	2.276106734 Hartree
176	RY*(11)C6	200	0.000049728	2.203787923 Hartree
177	RY*(12)C6	201	0.000021984	2.002048436 Hartree
178	RY*(13)C6	202	0.000022704	2.725324709 Hartree
179	RY*(14)C6	203	0.000003746	3.321337950 Hartree
180	RY*(15)C6	204	0.000007398	3.477096499 Hartree
181	RY*(16)C6	205	0.000003551	3.623675662 Hartree
182	RY*(17)C6	206	0.000002803	4.281261839 Hartree
183	RY*(18)C6	207	0.000004265	2.884096227 Hartree
184	RY*(19)C6	208	0.000000602	3.111496453 Hartree
185	RY*(20)C6	209	0.000002226	3.554795871 Hartree
186	RY*(21)C6	210	0.000001075	3.436836997 Hartree
187	RY*(22)C6	211	0.000000981	3.396280859 Hartree
188	RY*(23)C6	212	0.000000056	3.388606542 Hartree
189	RY*(24)C6	213	0.000002985	4.687216679 Hartree
190	RY*(25)C6	214	0.000005586	2.705941350 Hartree
191	RY*(1)C7	215	0.005347043	1.422475303 Hartree
192	RY*(2)C7	216	0.002650195	2.225746532 Hartree
193	RY*(3)C7	217	0.002190987	2.222786255 Hartree
194	RY*(4)C7	218	0.001028586	2.599097445 Hartree
195	RY*(5)C7	219	0.000846758	0.875457445 Hartree
196	RY*(6)C7	220	0.000569474	3.693488217 Hartree
197	RY*(7)C7	221	0.000480127	2.613265202 Hartree
198	RY*(8)C7	222	0.000201402	2.831475334 Hartree
199	RY*(9)C7	223	0.000121940	4.136379584 Hartree
200	RY*(10)C7	224	0.000123751	3.479967606 Hartree
201	RY*(11)C7	225	0.000064547	3.440371351 Hartree
202	RY*(12)C7	226	0.000027772	3.115183000 Hartree
203	RY*(13)C7	227	0.000030916	4.132367773 Hartree
204	RY*(14)C7	228	0.000024089	3.702363049 Hartree
205	RY*(15)C7	229	0.000001097	4.584494207 Hartree
206	RY*(16)C7	230	0.000000017	2.850549787 Hartree
207	RY*(17)C7	231	0.000007659	3.682548283 Hartree
208	RY*(18)C7	232	0.000003832	2.127256812 Hartree
209	RY*(19)C7	233	0.000000029	3.339154476 Hartree
210	RY*(20)C7	234	0.000000902	3.637021035 Hartree
211	RY*(21)C7	235	0.000005359	3.907902707 Hartree
212	RY*(22)C7	236	0.000000114	3.387580240 Hartree
213	RY*(23)C7	237	0.000000045	3.529640985 Hartree
214	RY*(24)C7	238	0.000000905	4.473808312 Hartree
215	RY*(25)C7	239	0.000000024	2.481708563 Hartree
216	RY*(1)C8	240	0.004807501	1.763084016 Hartree
217	RY*(2)C8	241	0.002112997	1.730871813 Hartree
218	RY*(3)C8	242	0.001270628	0.635888700 Hartree
219	RY*(4)C8	243	0.001210016	2.616508234 Hartree
220	RY*(5)C8	244	0.000692513	3.014786994 Hartree
221	RY*(6)C8	245	0.000589074	1.093215964 Hartree
222	RY*(7)C8	246	0.000323660	3.258592731 Hartree
223	RY*(8)C8	247	0.000258875	2.106295319 Hartree
224	RY*(9)C8	248	0.000092101	2.669521803 Hartree
225	RY*(10)C8	249	0.000070406	2.544766169 Hartree
226	RY*(11)C8	250	0.000052167	3.447430596 Hartree
227	RY*(12)C8	251	0.000025727	2.673297905 Hartree
228	RY*(13)C8	252	0.000010054	2.994521133 Hartree
229	RY*(14)C8	253	0.000000201	3.269038012 Hartree
230	RY*(15)C8	254	0.000004071	4.434314684 Hartree
231	RY*(16)C8	255	0.000006961	3.819191575 Hartree
232	RY*(17)C8	256	0.000007902	1.074744063 Hartree
233	RY*(18)C8	257	0.000002959	2.214522089 Hartree
234	RY*(19)C8	258	0.000000020	3.225850954 Hartree
235	RY*(20)C8	259	0.000001998	3.595470037 Hartree
236	RY*(21)C8	260	0.000001501	3.352706601 Hartree
237	RY*(22)C8	261	0.000000035	3.350463755 Hartree
238	RY*(23)C8	262	0.000000554	3.457502936 Hartree
239	RY*(24)C8	263	0.000004898	4.493076042 Hartree
240	RY*(25)C8	264	0.000007103	3.577612886 Hartree
241	RY*(1)C9	265	0.004320193	1.948520815 Hartree
242	RY*(2)C9	266	0.002115402	2.021638806 Hartree
243	RY*(3)C9	267	0.001172048	0.670859732 Hartree
244	RY*(4)C9	268	0.001111082	2.806463676 Hartree
245	RY*(5)C9	269	0.000637425	2.474815607 Hartree
246	RY*(6)C9	270	0.000351462	3.277213841 Hartree
247	RY*(7)C9	271	0.000208935	2.556250129 Hartree
248	RY*(8)C9	272	0.000158342	1.839153701 Hartree
249	RY*(9)C9	273	0.000124357	3.059770427 Hartree
250	RY*(10)C9	274	0.000118277	1.329355641 Hartree
251	RY*(11)C9	275	0.000074691	3.237385859 Hartree
252	RY*(12)C9	276	0.000026824	2.924261338 Hartree
253	RY*(13)C9	277	0.000021786	3.628440298 Hartree
254	RY*(14)C9	278	0.000028860	3.806437808 Hartree
255	RY*(15)C9	279	0.000024742	3.824483750 Hartree
256	RY*(16)C9	280	0.000012007	2.144305247 Hartree
257	RY*(17)C9	281	0.000006405	1.192162382 Hartree
258	RY*(18)C9	282	0.000003176	4.294328317 Hartree
259	RY*(19)C9	283	0.000001031	3.346680098 Hartree
260	RY*(20)C9	284	0.000001814	3.446261752 Hartree
261	RY*(21)C9	285	0.000002425	3.515750144 Hartree
262	RY*(22)C9	286	0.000000442	3.441689964 Hartree
263	RY*(23)C9	287	0.000003554	3.423506061 Hartree
264	RY*(24)C9	288	0.000003155	4.848952674 Hartree
265	RY*(25)C9	289	0.000000061	3.312622175 Hartree
266	RY*(1)H10	290	0.000880843	1.363265352 Hartree
267	RY*(2)H10	291	0.000213334	2.792056045 Hartree
268	RY*(3)H10	292	0.000156595	2.044374076 Hartree
269	RY*(4)H10	293	0.000085966	2.966565039 Hartree
270	RY*(5)H10	294	0.000061322	4.321094025 Hartree
271	RY*(6)H10	295	0.000060473	3.391607833 Hartree
272	RY*(7)H10	296	0.000021029	3.301872350 Hartree
273	RY*(8)H10	297	0.000006034	4.445570283 Hartree
274	RY*(9)H10	298	0.000006331	4.831570748 Hartree
275	RY*(10)H10	299	0.000006290	3.792999038 Hartree
276	RY*(11)H10	300	0.000007317	3.756810595 Hartree
277	RY*(12)H10	301	0.000006136	4.516259162 Hartree
278	RY*(13)H10	302	0.000001071	3.492207347 Hartree
279	RY*(1)H11	303	0.000866907	0.938587098 Hartree
280	RY*(2)H11	304	0.000231016	2.690815398 Hartree
281	RY*(3)H11	305	0.000199906	1.790374184 Hartree
282	RY*(4)H11	306	0.000129021	2.087483082 Hartree
283	RY*(5)H11	307	0.000044721	4.388488323 Hartree
284	RY*(6)H11	308	0.000024059	4.263023311 Hartree
285	RY*(7)H11	309	0.000012907	3.579091453 Hartree
286	RY*(8)H11	310	0.000017276	3.774796927 Hartree
287	RY*(9)H11	311	0.000002222	4.137646307 Hartree
288	RY*(10)H11	312	0.000000152	3.587881517 Hartree
289	RY*(11)H11	313	0.000006849	3.927643683 Hartree
290	RY*(12)H11	314	0.000003459	4.327530433 Hartree
291	RY*(13)H11	315	0.000003905	3.900983913 Hartree
292	RY*(1)O12	316	0.001819345	0.940141679 Hartree
293	RY*(2)O12	317	0.001199886	1.331310492 Hartree
294	RY*(3)O12	318	0.000172359	2.777128801 Hartree
295	RY*(4)O12	319	0.000069761	3.054043805 Hartree
296	RY*(5)O12	320	0.000039051	3.035509440 Hartree
297	RY*(6)O12	321	0.000039471	2.559159472 Hartree
298	RY*(7)O12	322	0.000026026	3.460496489 Hartree
299	RY*(8)O12	323	0.000000052	3.902907503 Hartree
300	RY*(9)O12	324	0.000000771	9.531551597 Hartree
301	RY*(10)O12	325	0.000000579	6.092579963 Hartree
302	RY*(11)O12	326	0.000003745	2.312530214 Hartree
303	RY*(12)O12	327	0.000000232	6.292964062 Hartree
304	RY*(13)O12	328	0.000004556	4.316356520 Hartree
305	RY*(14)O12	329	0.000000001	6.107016152 Hartree
306	RY*(15)O12	330	0.000002523	2.636918355 Hartree
307	RY*(16)O12	331	0.000000624	6.506610152 Hartree
308	RY*(17)O12	332	0.000002287	3.970596003 Hartree
309	RY*(18)O12	333	0.000001886	6.486857114 Hartree
310	RY*(19)O12	334	0.000000007	5.498565142 Hartree
311	RY*(20)O12	335	0.000001469	5.370517378 Hartree
312	RY*(21)O12	336	0.000000213	5.487753333 Hartree
313	RY*(22)O12	337	0.000000005	5.395771776 Hartree
314	RY*(23)O12	338	0.000000006	5.473518168 Hartree
315	RY*(24)O12	339	0.000001124	5.460473718 Hartree
316	RY*(25)O12	340	0.000001838	5.880360322 Hartree
317	RY*(1)H13	341	0.002253265	1.525845993 Hartree
318	RY*(2)H13	342	0.001334296	1.926934847 Hartree
319	RY*(3)H13	343	0.000778634	0.700364050 Hartree
320	RY*(4)H13	344	0.000322943	2.200428415 Hartree
321	RY*(5)H13	345	0.000046763	3.634887182 Hartree
322	RY*(6)H13	346	0.000001906	4.034329187 Hartree
323	RY*(7)H13	347	0.000004188	3.650647064 Hartree
324	RY*(8)H13	348	0.000006972	3.513236278 Hartree
325	RY*(9)H13	349	0.000006269	3.914298315 Hartree
326	RY*(10)H13	350	0.000007742	3.423559058 Hartree
327	RY*(11)H13	351	0.000008148	3.813493455 Hartree
328	RY*(12)H13	352	0.000005589	4.220834867 Hartree
329	RY*(13)H13	353	0.000005761	3.711945614 Hartree
330	RY*(1)H14	354	0.001065473	0.940108083 Hartree
331	RY*(2)H14	355	0.000255017	1.620133955 Hartree
332	RY*(3)H14	356	0.000223329	2.667418725 Hartree
333	RY*(4)H14	357	0.000118522	2.039189227 Hartree
334	RY*(5)H14	358	0.000049261	4.260185836 Hartree
335	RY*(6)H14	359	0.000032473	3.974735208 Hartree
336	RY*(7)H14	360	0.000013219	3.710541982 Hartree
337	RY*(8)H14	361	0.000005179	3.510828794 Hartree
338	RY*(9)H14	362	0.000003164	4.118461904 Hartree
339	RY*(10)H14	363	0.000001505	4.155484284 Hartree
340	RY*(11)H14	364	0.000008139	3.786826217 Hartree
341	RY*(12)H14	365	0.000000271	3.662460095 Hartree
342	RY*(13)H14	366	0.000008084	4.631303781 Hartree
343	RY*(1)H15	367	0.000774751	1.370566246 Hartree
344	RY*(2)H15	368	0.000234025	2.602246339 Hartree
345	RY*(3)H15	369	0.000200409	1.817419965 Hartree
346	RY*(4)H15	370	0.000102774	2.134591435 Hartree
347	RY*(5)H15	371	0.000051611	4.335698922 Hartree
348	RY*(6)H15	372	0.000032282	3.503450596 Hartree
349	RY*(7)H15	373	0.000012786	4.285044885 Hartree
350	RY*(8)H15	374	0.000003706	3.807566189 Hartree
351	RY*(9)H15	375	0.000006010	4.551382028 Hartree
352	RY*(10)H15	376	0.000010371	3.567161188 Hartree
353	RY*(11)H15	377	0.000004125	3.934301055 Hartree
354	RY*(12)H15	378	0.000004417	4.202100126 Hartree
355	RY*(13)H15	379	0.000000619	3.548532196 Hartree
356	RY*(1)H16	380	0.001817676	0.565917234 Hartree
357	RY*(2)H16	381	0.000742495	1.655277939 Hartree
358	RY*(3)H16	382	0.000296407	2.042688156 Hartree
359	RY*(4)H16	383	0.000205326	2.162692786 Hartree
360	RY*(5)H16	384	0.000063781	4.038795103 Hartree
361	RY*(6)H16	385	0.000033219	3.796023521 Hartree
362	RY*(7)H16	386	0.000024037	4.727143585 Hartree
363	RY*(8)H16	387	0.000022620	3.721867480 Hartree
364	RY*(9)H16	388	0.000017674	3.433982691 Hartree
365	RY*(10)H16	389	0.000002171	4.149335140 Hartree
366	RY*(11)H16	390	0.000002912	4.397092662 Hartree
367	RY*(12)H16	391	0.000009504	3.555609290 Hartree
368	RY*(13)H16	392	0.000003748	5.400049461 Hartree
369	RY*(1)O17	393	0.001823930	1.406145672 Hartree
370	RY*(2)O17	394	0.001485938	1.215218906 Hartree
371	RY*(3)O17	395	0.000217395	1.877353881 Hartree
372	RY*(4)O17	396	0.000178725	2.355205876 Hartree
373	RY*(5)O17	397	0.000104943	2.623834721 Hartree
374	RY*(6)O17	398	0.000071065	1.985397961 Hartree
375	RY*(7)O17	399	0.000076126	5.183960229 Hartree
376	RY*(8)O17	400	0.000026944	2.732068511 Hartree
377	RY*(9)O17	401	0.000003608	6.306875302 Hartree
378	RY*(10)O17	402	0.000002222	6.092773285 Hartree
379	RY*(11)O17	403	0.000007989	4.052351062 Hartree
380	RY*(12)O17	404	0.000000013	6.166321588 Hartree
381	RY*(13)O17	405	0.000000738	1.633042126 Hartree
382	RY*(14)O17	406	0.000000850	6.210782561 Hartree
383	RY*(15)O17	407	0.000004928	4.111021040 Hartree
384	RY*(16)O17	408	0.000002481	6.424977486 Hartree
385	RY*(17)O17	409	0.000000706	3.888007580 Hartree
386	RY*(18)O17	410	0.000000301	6.241662255 Hartree
387	RY*(19)O17	411	0.000000033	5.405627221 Hartree
388	RY*(20)O17	412	0.000000170	5.230135366 Hartree
389	RY*(21)O17	413	0.000000916	5.557570306 Hartree
390	RY*(22)O17	414	0.000000423	5.534643968 Hartree
391	RY*(23)O17	415	0.000000324	5.265259885 Hartree
392	RY*(24)O17	416	0.000001547	5.798319220 Hartree
393	RY*(25)O17	417	0.000000562	5.476338074 Hartree
394	RY*(1)H18	418	0.000723197	0.554335934 Hartree
395	RY*(2)H18	419	0.000322081	1.503297640 Hartree
396	RY*(3)H18	420	0.000138168	2.391157552 Hartree
397	RY*(4)H18	421	0.000129323	2.927545168 Hartree
398	RY*(5)H18	422	0.000070226	3.827550913 Hartree
399	RY*(6)H18	423	0.000035095	2.793642075 Hartree
400	RY*(7)H18	424	0.000001339	4.075797744 Hartree
401	RY*(8)H18	425	0.000009673	3.589980668 Hartree
402	RY*(9)H18	426	0.000002854	3.313824971 Hartree
403	RY*(10)H18	427	0.000000684	3.984620654 Hartree
404	RY*(11)H18	428	0.000001784	3.938832417 Hartree
405	RY*(12)H18	429	0.000003100	4.027812345 Hartree
406	RY*(13)H18	430	0.000003426	4.118871103 Hartree
407	RY*(1)H19	431	0.000889868	0.724725304 Hartree
408	RY*(2)H19	432	0.000226814	1.758312968 Hartree
409	RY*(3)H19	433	0.000130464	3.762687466 Hartree
410	RY*(4)H19	434	0.000096801	2.984941179 Hartree
411	RY*(5)H19	435	0.000070205	2.842027738 Hartree
412	RY*(6)H19	436	0.000033189	1.902854735 Hartree
413	RY*(7)H19	437	0.000018083	3.953546736 Hartree
414	RY*(8)H19	438	0.000001420	3.842703650 Hartree
415	RY*(9)H19	439	0.000000452	3.958184524 Hartree
416	RY*(10)H19	440	0.000001431	4.077284407 Hartree
417	RY*(11)H19	441	0.000005806	3.345271245 Hartree
418	RY*(12)H19	442	0.000000223	3.917344362 Hartree
419	RY*(13)H19	443	0.000000428	4.198939615 Hartree
420	RY*(1)H20	444	0.000612720	0.772060953 Hartree
421	RY*(2)H20	445	0.000237211	1.403591045 Hartree
422	RY*(3)H20	446	0.000129280	2.275472907 Hartree
423	RY*(4)H20	447	0.000123459	2.608840697 Hartree
424	RY*(5)H20	448	0.000064548	3.729271082 Hartree
425	RY*(6)H20	449	0.000017430	3.585675570 Hartree
426	RY*(7)H20	450	0.000002025	4.229950962 Hartree
427	RY*(8)H20	451	0.000003816	3.723934292 Hartree
428	RY*(9)H20	452	0.000002787	3.473306440 Hartree
429	RY*(10)H20	453	0.000001438	4.027631016 Hartree
430	RY*(11)H20	454	0.000010435	4.132519173 Hartree
431	RY*(12)H20	455	0.000003332	3.435349428 Hartree
432	RY*(13)H20	456	0.000007633	3.694723633 Hartree
433	BD*(1)C1-C2		0.059322410	0.406841916 Hartree
434	BD*(1)C1-H18		0.004983175	0.426845523 Hartree
435	BD*(1)C1-H19		0.002962945	0.449096842 Hartree
436	BD*(1)C1-H20		0.005011450	0.425780669 Hartree
437	BD*(1)C2-N3		0.077583279	0.493875704 Hartree
438	BD*(1)C2-O17		0.013253411	0.686735505 Hartree
439	BD*(2)C2-O17		0.259806030	0.058244047 Hartree
440	BD*(1)N3-C4		0.030440652	0.456483885 Hartree
441	BD*(1)N3-H16		0.014264289	0.459743609 Hartree
442	BD*(1)C4-C5		0.020046054	0.593798220 Hartree
443	BD*(2)C4-C5		0.404106325	0.049857067 Hartree
444	BD*(1)C4-C9		0.023042980	0.595402745 Hartree
445	BD*(1)C5-C6		0.011087558	0.599883807 Hartree
446	BD*(1)C5-H15		0.013752167	0.473074609 Hartree
447	BD*(1)C6-C7		0.028453790	0.598897355 Hartree
448	BD*(2)C6-C7		0.391696595	0.051844410 Hartree
449	BD*(1)C6-H14		0.013498359	0.469523181 Hartree
450	BD*(1)C7-C8		0.025665937	0.602966306 Hartree
451	BD*(1)C7-O12		0.022692382	0.426825293 Hartree
452	BD*(1)C8-C9		0.010880350	0.618977590 Hartree
453	BD*(2)C8-C9		0.334683715	0.066184696 Hartree
454	BD*(1)C8-H11		0.012574064	0.493653656 Hartree
455	BD*(1)C9-H10		0.013817111	0.527177446 Hartree
456	BD*(1)O12-H13		0.006636323	0.488666704 Hartree

Quote

KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID

WebMO Job Summary

567511: 6. Acetaminophen NBO (C8H9O2N), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote