WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₈H₂₁NO₃
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-978.902530428 Hartree
Dipole Moment	3.4278 Debye
Server	batch (116418)
CPU time	538.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.3941036	0.01314588107
b	0.2922345	0.00974789366
c	0.2087723	0.00696389434

Partial Charges

Atom	Symbol	Charge
1	C	-0.031596
2	C	-0.006326
3	C	0.306331
4	C	0.311504
5	C	-0.180307
6	C	-0.211243
7	C	0.158850
8	C	-0.329608
9	C	0.008777
10	C	-0.111557
11	C	-0.297767
12	C	-0.382174
13	C	0.441795
14	C	0.063765
15	O	-0.565914
16	H	0.159116
17	O	-0.444448
18	H	0.178160
19	H	0.175563
20	H	0.152526
21	H	0.146543
22	H	0.140336
23	H	0.112793
24	N	-0.389982
25	C	-0.125549
26	C	-0.275441
27	H	0.161375
28	H	0.150375
29	H	0.146668
30	H	0.114284
31	C	-0.297474
32	H	0.149740
33	H	0.151436
34	H	0.118179
35	H	0.142032
36	H	0.147599
37	H	0.121013
38	H	0.136339
39	O	-0.519894
40	C	-0.213067
41	H	0.160245
42	H	0.171025
43	H	0.155978

Molecular Orbitals

Display Range		- / 372
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17867 Hartree
2	-	2	-19.17024 Hartree
3	-	2	-19.14645 Hartree
4	-	2	-14.32512 Hartree
5	-	2	-10.28647 Hartree
6	-	2	-10.25099 Hartree
7	-	2	-10.24559 Hartree
8	-	2	-10.23573 Hartree
9	-	2	-10.22826 Hartree
10	-	2	-10.22639 Hartree
11	-	2	-10.21331 Hartree
12	-	2	-10.20803 Hartree
13	-	2	-10.20682 Hartree
14	-	2	-10.20654 Hartree
15	-	2	-10.20617 Hartree
16	-	2	-10.20242 Hartree
17	-	2	-10.19047 Hartree
18	-	2	-10.18850 Hartree
19	-	2	-10.18794 Hartree
20	-	2	-10.18359 Hartree
21	-	2	-10.18218 Hartree
22	-	2	-10.18196 Hartree
23	-	2	-1.06833 Hartree
24	-	2	-1.05227 Hartree
25	-	2	-1.04384 Hartree
26	-	2	-0.92951 Hartree
27	-	2	-0.86397 Hartree
28	-	2	-0.84262 Hartree
29	-	2	-0.78908 Hartree
30	-	2	-0.78593 Hartree
31	-	2	-0.75776 Hartree
32	-	2	-0.73861 Hartree
33	-	2	-0.73243 Hartree
34	-	2	-0.70871 Hartree
35	-	2	-0.68503 Hartree
36	-	2	-0.66572 Hartree
37	-	2	-0.64740 Hartree
38	-	2	-0.62695 Hartree
39	-	2	-0.60414 Hartree
40	-	2	-0.59139 Hartree
41	-	2	-0.58779 Hartree
42	-	2	-0.53776 Hartree
43	-	2	-0.53470 Hartree
44	-	2	-0.51600 Hartree
45	-	2	-0.50539 Hartree
46	-	2	-0.49162 Hartree
47	-	2	-0.48388 Hartree
48	-	2	-0.47690 Hartree
49	-	2	-0.46488 Hartree
50	-	2	-0.46012 Hartree
51	-	2	-0.45789 Hartree
52	-	2	-0.45427 Hartree
53	-	2	-0.44366 Hartree
54	-	2	-0.43797 Hartree
55	-	2	-0.43484 Hartree
56	-	2	-0.42975 Hartree
57	-	2	-0.41653 Hartree
58	-	2	-0.41111 Hartree
59	-	2	-0.40858 Hartree
60	-	2	-0.40086 Hartree
61	-	2	-0.39240 Hartree
62	-	2	-0.38332 Hartree
63	-	2	-0.38102 Hartree
64	-	2	-0.37788 Hartree
65	-	2	-0.36881 Hartree
66	-	2	-0.36519 Hartree
67	-	2	-0.35636 Hartree
68	-	2	-0.35463 Hartree
69	-	2	-0.34929 Hartree
70	-	2	-0.34477 Hartree
71	-	2	-0.33355 Hartree
72	-	2	-0.32906 Hartree
73	-	2	-0.31845 Hartree
74	-	2	-0.30993 Hartree
75	-	2	-0.29777 Hartree
76	-	2	-0.29104 Hartree
77	-	2	-0.25049 Hartree
78	-	2	-0.22305 Hartree
79	-	2	-0.20729 Hartree
80	-	2	-0.20160 Hartree
81	-	0	-0.02033 Hartree
82	-	0	0.00362 Hartree
83	-	0	0.01645 Hartree
84	-	0	0.06536 Hartree
85	-	0	0.07472 Hartree
86	-	0	0.08691 Hartree
87	-	0	0.09641 Hartree
88	-	0	0.11317 Hartree
89	-	0	0.12111 Hartree
90	-	0	0.12489 Hartree
91	-	0	0.12797 Hartree
92	-	0	0.13184 Hartree
93	-	0	0.13703 Hartree
94	-	0	0.13866 Hartree
95	-	0	0.14006 Hartree
96	-	0	0.14521 Hartree
97	-	0	0.14946 Hartree
98	-	0	0.15917 Hartree
99	-	0	0.16493 Hartree
100	-	0	0.16776 Hartree
101	-	0	0.17381 Hartree
102	-	0	0.17458 Hartree
103	-	0	0.17938 Hartree
104	-	0	0.18484 Hartree
105	-	0	0.18864 Hartree
106	-	0	0.19332 Hartree
107	-	0	0.20141 Hartree
108	-	0	0.20224 Hartree
109	-	0	0.20758 Hartree
110	-	0	0.21827 Hartree
111	-	0	0.21898 Hartree
112	-	0	0.22982 Hartree
113	-	0	0.23445 Hartree
114	-	0	0.23865 Hartree
115	-	0	0.25162 Hartree
116	-	0	0.26082 Hartree
117	-	0	0.26717 Hartree
118	-	0	0.27784 Hartree
119	-	0	0.28052 Hartree
120	-	0	0.29341 Hartree
121	-	0	0.30689 Hartree
122	-	0	0.31671 Hartree
123	-	0	0.32801 Hartree
124	-	0	0.34042 Hartree
125	-	0	0.36182 Hartree
126	-	0	0.36390 Hartree
127	-	0	0.39024 Hartree
128	-	0	0.39655 Hartree
129	-	0	0.43455 Hartree
130	-	0	0.48675 Hartree
131	-	0	0.49046 Hartree
132	-	0	0.49733 Hartree
133	-	0	0.51087 Hartree
134	-	0	0.51644 Hartree
135	-	0	0.53031 Hartree
136	-	0	0.53197 Hartree
137	-	0	0.53832 Hartree
138	-	0	0.54223 Hartree
139	-	0	0.54544 Hartree
140	-	0	0.55689 Hartree
141	-	0	0.56165 Hartree
142	-	0	0.56825 Hartree
143	-	0	0.57784 Hartree
144	-	0	0.57973 Hartree
145	-	0	0.58333 Hartree
146	-	0	0.58856 Hartree
147	-	0	0.59815 Hartree
148	-	0	0.60486 Hartree
149	-	0	0.61226 Hartree
150	-	0	0.62038 Hartree
151	-	0	0.63044 Hartree
152	-	0	0.63375 Hartree
153	-	0	0.64341 Hartree
154	-	0	0.64872 Hartree
155	-	0	0.65597 Hartree
156	-	0	0.66931 Hartree
157	-	0	0.68043 Hartree
158	-	0	0.68435 Hartree
159	-	0	0.69198 Hartree
160	-	0	0.70406 Hartree
161	-	0	0.71127 Hartree
162	-	0	0.71830 Hartree
163	-	0	0.72591 Hartree
164	-	0	0.74222 Hartree
165	-	0	0.75152 Hartree
166	-	0	0.76002 Hartree
167	-	0	0.76679 Hartree
168	-	0	0.77248 Hartree
169	-	0	0.78201 Hartree
170	-	0	0.79461 Hartree
171	-	0	0.80909 Hartree
172	-	0	0.81370 Hartree
173	-	0	0.82213 Hartree
174	-	0	0.82789 Hartree
175	-	0	0.83623 Hartree
176	-	0	0.84451 Hartree
177	-	0	0.84978 Hartree
178	-	0	0.85515 Hartree
179	-	0	0.86020 Hartree
180	-	0	0.86390 Hartree
181	-	0	0.86830 Hartree
182	-	0	0.87470 Hartree
183	-	0	0.87953 Hartree
184	-	0	0.88352 Hartree
185	-	0	0.89343 Hartree
186	-	0	0.89854 Hartree
187	-	0	0.90630 Hartree
188	-	0	0.91296 Hartree
189	-	0	0.91601 Hartree
190	-	0	0.91802 Hartree
191	-	0	0.92279 Hartree
192	-	0	0.92530 Hartree
193	-	0	0.93354 Hartree
194	-	0	0.94065 Hartree
195	-	0	0.94525 Hartree
196	-	0	0.96722 Hartree
197	-	0	0.97199 Hartree
198	-	0	0.97625 Hartree
199	-	0	0.98649 Hartree
200	-	0	0.99198 Hartree
201	-	0	1.00440 Hartree
202	-	0	1.01797 Hartree
203	-	0	1.03533 Hartree
204	-	0	1.04067 Hartree
205	-	0	1.04663 Hartree
206	-	0	1.05453 Hartree
207	-	0	1.06592 Hartree
208	-	0	1.08690 Hartree
209	-	0	1.10212 Hartree
210	-	0	1.10881 Hartree
211	-	0	1.12748 Hartree
212	-	0	1.14087 Hartree
213	-	0	1.15015 Hartree
214	-	0	1.16427 Hartree
215	-	0	1.17750 Hartree
216	-	0	1.18751 Hartree
217	-	0	1.20770 Hartree
218	-	0	1.22085 Hartree
219	-	0	1.22847 Hartree
220	-	0	1.24078 Hartree
221	-	0	1.25958 Hartree
222	-	0	1.28256 Hartree
223	-	0	1.31552 Hartree
224	-	0	1.31963 Hartree
225	-	0	1.35023 Hartree
226	-	0	1.36267 Hartree
227	-	0	1.38619 Hartree
228	-	0	1.40302 Hartree
229	-	0	1.41514 Hartree
230	-	0	1.42798 Hartree
231	-	0	1.45169 Hartree
232	-	0	1.46261 Hartree
233	-	0	1.46646 Hartree
234	-	0	1.48083 Hartree
235	-	0	1.50273 Hartree
236	-	0	1.51032 Hartree
237	-	0	1.51834 Hartree
238	-	0	1.55269 Hartree
239	-	0	1.56208 Hartree
240	-	0	1.59100 Hartree
241	-	0	1.60325 Hartree
242	-	0	1.62425 Hartree
243	-	0	1.65489 Hartree
244	-	0	1.66859 Hartree
245	-	0	1.67118 Hartree
246	-	0	1.69254 Hartree
247	-	0	1.69613 Hartree
248	-	0	1.70948 Hartree
249	-	0	1.72654 Hartree
250	-	0	1.74668 Hartree
251	-	0	1.74925 Hartree
252	-	0	1.78099 Hartree
253	-	0	1.79323 Hartree
254	-	0	1.80782 Hartree
255	-	0	1.81040 Hartree
256	-	0	1.81966 Hartree
257	-	0	1.82301 Hartree
258	-	0	1.84034 Hartree
259	-	0	1.84950 Hartree
260	-	0	1.85700 Hartree
261	-	0	1.87217 Hartree
262	-	0	1.87689 Hartree
263	-	0	1.88234 Hartree
264	-	0	1.88622 Hartree
265	-	0	1.89658 Hartree
266	-	0	1.91399 Hartree
267	-	0	1.91722 Hartree
268	-	0	1.92228 Hartree
269	-	0	1.93573 Hartree
270	-	0	1.94183 Hartree
271	-	0	1.95399 Hartree
272	-	0	1.96433 Hartree
273	-	0	1.97649 Hartree
274	-	0	1.98254 Hartree
275	-	0	1.98812 Hartree
276	-	0	2.01300 Hartree
277	-	0	2.01605 Hartree
278	-	0	2.02291 Hartree
279	-	0	2.03980 Hartree
280	-	0	2.04771 Hartree
281	-	0	2.05157 Hartree
282	-	0	2.05947 Hartree
283	-	0	2.07406 Hartree
284	-	0	2.09899 Hartree
285	-	0	2.10661 Hartree
286	-	0	2.12091 Hartree
287	-	0	2.13045 Hartree
288	-	0	2.13724 Hartree
289	-	0	2.13805 Hartree
290	-	0	2.14137 Hartree
291	-	0	2.16704 Hartree
292	-	0	2.18902 Hartree
293	-	0	2.20217 Hartree
294	-	0	2.22337 Hartree
295	-	0	2.22827 Hartree
296	-	0	2.23215 Hartree
297	-	0	2.23522 Hartree
298	-	0	2.25961 Hartree
299	-	0	2.26385 Hartree
300	-	0	2.27425 Hartree
301	-	0	2.28148 Hartree
302	-	0	2.30250 Hartree
303	-	0	2.31235 Hartree
304	-	0	2.32910 Hartree
305	-	0	2.33368 Hartree
306	-	0	2.34349 Hartree
307	-	0	2.35761 Hartree
308	-	0	2.36404 Hartree
309	-	0	2.37296 Hartree
310	-	0	2.39774 Hartree
311	-	0	2.40097 Hartree
312	-	0	2.42117 Hartree
313	-	0	2.43563 Hartree
314	-	0	2.45307 Hartree
315	-	0	2.45597 Hartree
316	-	0	2.49879 Hartree
317	-	0	2.51100 Hartree
318	-	0	2.53626 Hartree
319	-	0	2.54029 Hartree
320	-	0	2.54491 Hartree
321	-	0	2.56790 Hartree
322	-	0	2.58533 Hartree
323	-	0	2.60705 Hartree
324	-	0	2.61772 Hartree
325	-	0	2.63693 Hartree
326	-	0	2.65709 Hartree
327	-	0	2.67323 Hartree
328	-	0	2.67674 Hartree
329	-	0	2.69406 Hartree
330	-	0	2.71152 Hartree
331	-	0	2.72389 Hartree
332	-	0	2.74420 Hartree
333	-	0	2.75052 Hartree
334	-	0	2.77630 Hartree
335	-	0	2.79762 Hartree
336	-	0	2.83699 Hartree
337	-	0	2.84393 Hartree
338	-	0	2.85602 Hartree
339	-	0	2.88105 Hartree
340	-	0	2.89844 Hartree
341	-	0	2.92392 Hartree
342	-	0	2.96376 Hartree
343	-	0	2.98053 Hartree
344	-	0	3.00664 Hartree
345	-	0	3.02699 Hartree
346	-	0	3.04172 Hartree
347	-	0	3.10543 Hartree
348	-	0	3.16683 Hartree
349	-	0	3.31149 Hartree
350	-	0	3.45789 Hartree
351	-	0	4.03587 Hartree
352	-	0	4.05634 Hartree
353	-	0	4.08905 Hartree
354	-	0	4.10985 Hartree
355	-	0	4.16815 Hartree
356	-	0	4.20212 Hartree
357	-	0	4.23581 Hartree
358	-	0	4.25999 Hartree
359	-	0	4.30568 Hartree
360	-	0	4.33074 Hartree
361	-	0	4.35753 Hartree
362	-	0	4.38860 Hartree
363	-	0	4.41596 Hartree
364	-	0	4.46348 Hartree
365	-	0	4.48578 Hartree
366	-	0	4.53083 Hartree
367	-	0	4.57310 Hartree
368	-	0	4.68843 Hartree
369	-	0	4.72481 Hartree
370	-	0	4.75615 Hartree
371	-	0	4.94661 Hartree
372	-	0	5.02808 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.08025
2	C	-0.07006
3	C	0.22942
4	C	0.28119
5	C	-0.26635
6	C	-0.22855
7	C	-0.03900
8	C	-0.46415
9	C	-0.03821
10	C	-0.26737
11	C	-0.46040
12	C	-0.55887
13	C	0.57929
14	C	0.01189
15	O	-0.53124
16	H	0.24650
17	O	-0.52188
18	H	0.27116
19	H	0.26291
20	H	0.23728
21	H	0.25266
22	H	0.25043
23	H	0.23401
24	N	-0.52722
25	C	-0.26166
26	C	-0.45284
27	H	0.25339
28	H	0.24739
29	H	0.24591
30	H	0.19516
31	C	-0.46298
32	H	0.22536
33	H	0.22894
34	H	0.19005
35	H	0.24344
36	H	0.24985
37	H	0.23734
38	H	0.25126
39	O	-0.52600
40	C	-0.31320
41	H	0.22096
42	H	0.21723
43	H	0.20720

Natural Atomic Orbitals

Display Range		- / 372
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996760	-10.207987917 Hartree
2	C1 Val(2s)	0.886446768	-0.102650517 Hartree
3	C1 Ryd(3s)	0.000979738	2.069787036 Hartree
4	C1 Ryd(4s)	0.000031695	4.339670115 Hartree
5	C1 Val(2p)	1.061995475	-0.062826367 Hartree
6	C1 Ryd(3p)	0.003802858	1.073531085 Hartree
7	C1 Val(2p)	1.042792547	-0.072847923 Hartree
8	C1 Ryd(3p)	0.003148825	1.004427295 Hartree
9	C1 Val(2p)	1.074477138	-0.070809723 Hartree
10	C1 Ryd(3p)	0.002486200	1.028795806 Hartree
11	C1 Ryd(3d)	0.000985542	2.388165624 Hartree
12	C1 Ryd(3d)	0.000958044	2.261618466 Hartree
13	C1 Ryd(3d)	0.000605334	2.093360753 Hartree
14	C1 Ryd(3d)	0.000556418	2.218451417 Hartree
15	C1 Ryd(3d)	0.000985804	2.328337077 Hartree
16	C2 Cor(1s)	1.999997335	-10.181948366 Hartree
17	C2 Val(2s)	0.849116117	-0.020236643 Hartree
18	C2 Ryd(3s)	0.002029149	1.276813667 Hartree
19	C2 Ryd(4s)	0.000058982	4.393317446 Hartree
20	C2 Val(2p)	1.066293607	-0.019850125 Hartree
21	C2 Ryd(3p)	0.003832778	1.181043338 Hartree
22	C2 Val(2p)	1.088026748	-0.020532800 Hartree
23	C2 Ryd(3p)	0.003878507	1.138080745 Hartree
24	C2 Val(2p)	1.050368028	-0.074103193 Hartree
25	C2 Ryd(3p)	0.002937947	0.894954217 Hartree
26	C2 Ryd(3d)	0.000733054	2.395927766 Hartree
27	C2 Ryd(3d)	0.000605335	2.084966185 Hartree
28	C2 Ryd(3d)	0.000607889	2.284675913 Hartree
29	C2 Ryd(3d)	0.000819936	2.415151469 Hartree
30	C2 Ryd(3d)	0.000755727	2.233386578 Hartree
31	C3 Cor(1s)	1.999996923	-10.235709422 Hartree
32	C3 Val(2s)	0.832148425	-0.061582111 Hartree
33	C3 Ryd(3s)	0.001629879	1.234145404 Hartree
34	C3 Ryd(4s)	0.000171620	4.185703362 Hartree
35	C3 Val(2p)	1.087712363	-0.014933660 Hartree
36	C3 Ryd(3p)	0.005555220	1.071780696 Hartree
37	C3 Val(2p)	0.786553350	-0.000172365 Hartree
38	C3 Ryd(3p)	0.005841425	1.065531286 Hartree
39	C3 Val(2p)	1.042837513	-0.106381656 Hartree
40	C3 Ryd(3p)	0.002368152	0.743210756 Hartree
41	C3 Ryd(3d)	0.001441507	2.466203379 Hartree
42	C3 Ryd(3d)	0.000637920	2.077227037 Hartree
43	C3 Ryd(3d)	0.001393234	2.106671337 Hartree
44	C3 Ryd(3d)	0.001474562	2.472437516 Hartree
45	C3 Ryd(3d)	0.000814702	2.311690389 Hartree
46	C4 Cor(1s)	1.999997130	-10.245556781 Hartree
47	C4 Val(2s)	0.826169927	-0.062182578 Hartree
48	C4 Ryd(3s)	0.001108353	1.432080181 Hartree
49	C4 Ryd(4s)	0.000171005	3.872080419 Hartree
50	C4 Val(2p)	0.792256924	0.026929866 Hartree
51	C4 Ryd(3p)	0.007946201	0.981174381 Hartree
52	C4 Val(2p)	1.062154752	-0.027441653 Hartree
53	C4 Ryd(3p)	0.003769087	0.948127234 Hartree
54	C4 Val(2p)	1.017388560	-0.091575971 Hartree
55	C4 Ryd(3p)	0.001655875	0.741343321 Hartree
56	C4 Ryd(3d)	0.001656597	2.433626273 Hartree
57	C4 Ryd(3d)	0.001801326	2.088749780 Hartree
58	C4 Ryd(3d)	0.000594003	2.161994733 Hartree
59	C4 Ryd(3d)	0.001440972	2.446200090 Hartree
60	C4 Ryd(3d)	0.000694694	2.225600225 Hartree
61	C5 Cor(1s)	1.999997760	-10.182217522 Hartree
62	C5 Val(2s)	0.964707452	-0.088142810 Hartree
63	C5 Ryd(3s)	0.000669009	1.213971688 Hartree
64	C5 Ryd(4s)	0.000070224	4.124725249 Hartree
65	C5 Val(2p)	1.150295354	-0.019878160 Hartree
66	C5 Ryd(3p)	0.005164400	1.006993073 Hartree
67	C5 Val(2p)	1.088823664	-0.028216514 Hartree
68	C5 Ryd(3p)	0.003289076	0.871460238 Hartree
69	C5 Val(2p)	1.048601743	-0.078065919 Hartree
70	C5 Ryd(3p)	0.001342406	0.680750389 Hartree
71	C5 Ryd(3d)	0.000846428	2.289222240 Hartree
72	C5 Ryd(3d)	0.000503577	2.012119634 Hartree
73	C5 Ryd(3d)	0.000619781	2.111258040 Hartree
74	C5 Ryd(3d)	0.000741158	2.291413413 Hartree
75	C5 Ryd(3d)	0.000682019	2.121402822 Hartree
76	C6 Cor(1s)	1.999997836	-10.183524803 Hartree
77	C6 Val(2s)	0.950053231	-0.072304630 Hartree
78	C6 Ryd(3s)	0.000364889	1.373664572 Hartree
79	C6 Ryd(4s)	0.000070137	3.974999096 Hartree
80	C6 Val(2p)	1.057683243	0.010423168 Hartree
81	C6 Ryd(3p)	0.003677754	0.724232163 Hartree
82	C6 Val(2p)	1.152632532	-0.042465427 Hartree
83	C6 Ryd(3p)	0.004139027	1.030860011 Hartree
84	C6 Val(2p)	1.054897595	-0.079628305 Hartree
85	C6 Ryd(3p)	0.001574719	0.766094239 Hartree
86	C6 Ryd(3d)	0.000730800	2.303167088 Hartree
87	C6 Ryd(3d)	0.000643930	2.075535081 Hartree
88	C6 Ryd(3d)	0.000751394	2.083750837 Hartree
89	C6 Ryd(3d)	0.000858655	2.319640943 Hartree
90	C6 Ryd(3d)	0.000477635	2.091931071 Hartree
91	C7 Cor(1s)	1.999997966	-10.187897126 Hartree
92	C7 Val(2s)	0.861195896	-0.026806916 Hartree
93	C7 Ryd(3s)	0.000695868	1.130924351 Hartree
94	C7 Ryd(4s)	0.000075338	4.287990092 Hartree
95	C7 Val(2p)	1.076277506	-0.008480112 Hartree
96	C7 Ryd(3p)	0.004871124	1.219323096 Hartree
97	C7 Val(2p)	1.065658811	-0.008502220 Hartree
98	C7 Ryd(3p)	0.003458212	0.925982676 Hartree
99	C7 Val(2p)	1.020952134	-0.054949746 Hartree
100	C7 Ryd(3p)	0.002616648	0.838871346 Hartree
101	C7 Ryd(3d)	0.000708164	2.354419415 Hartree
102	C7 Ryd(3d)	0.000610320	2.136061510 Hartree
103	C7 Ryd(3d)	0.000595044	2.281878571 Hartree
104	C7 Ryd(3d)	0.000734973	2.371198360 Hartree
105	C7 Ryd(3d)	0.000555580	2.161666566 Hartree
106	C8 Cor(1s)	1.999997043	-10.190439490 Hartree
107	C8 Val(2s)	1.030949125	-0.153173694 Hartree
108	C8 Ryd(3s)	0.000600577	1.617114479 Hartree
109	C8 Ryd(4s)	0.000029850	4.308453124 Hartree
110	C8 Val(2p)	1.045184526	-0.043976576 Hartree
111	C8 Ryd(3p)	0.001553678	0.653299095 Hartree
112	C8 Val(2p)	1.188676887	-0.077896996 Hartree
113	C8 Ryd(3p)	0.003536172	0.788187512 Hartree
114	C8 Val(2p)	1.186897315	-0.074586423 Hartree
115	C8 Ryd(3p)	0.002578270	0.801996315 Hartree
116	C8 Ryd(3d)	0.000739876	2.150964633 Hartree
117	C8 Ryd(3d)	0.000512140	2.066897083 Hartree
118	C8 Ryd(3d)	0.000369961	2.049401419 Hartree
119	C8 Ryd(3d)	0.000951300	2.182516237 Hartree
120	C8 Ryd(3d)	0.001570433	2.222798731 Hartree
121	C9 Cor(1s)	1.999996463	-10.226360714 Hartree
122	C9 Val(2s)	0.949136234	-0.136070347 Hartree
123	C9 Ryd(3s)	0.001277693	1.768912051 Hartree
124	C9 Ryd(4s)	0.000044090	4.354980010 Hartree
125	C9 Val(2p)	1.169728549	-0.085741672 Hartree
126	C9 Ryd(3p)	0.006047718	1.047897323 Hartree
127	C9 Val(2p)	1.007837882	-0.051287575 Hartree
128	C9 Ryd(3p)	0.002656189	0.761071995 Hartree
129	C9 Val(2p)	0.893232511	-0.043335237 Hartree
130	C9 Ryd(3p)	0.002922888	0.816527940 Hartree
131	C9 Ryd(3d)	0.000628468	2.149390076 Hartree
132	C9 Ryd(3d)	0.001411017	2.132673963 Hartree
133	C9 Ryd(3d)	0.000872072	2.163571671 Hartree
134	C9 Ryd(3d)	0.001101552	2.214115315 Hartree
135	C9 Ryd(3d)	0.001312808	2.273091498 Hartree
136	C10 Cor(1s)	1.999997110	-10.202396401 Hartree
137	C10 Val(2s)	0.942967296	-0.133263464 Hartree
138	C10 Ryd(3s)	0.001384558	1.781812849 Hartree
139	C10 Ryd(4s)	0.000038179	4.372457950 Hartree
140	C10 Val(2p)	1.108506360	-0.073661690 Hartree
141	C10 Ryd(3p)	0.003452588	0.860020038 Hartree
142	C10 Val(2p)	1.096664980	-0.069712943 Hartree
143	C10 Ryd(3p)	0.003387078	0.986356234 Hartree
144	C10 Val(2p)	1.102745507	-0.077058026 Hartree
145	C10 Ryd(3p)	0.004168469	1.028307763 Hartree
146	C10 Ryd(3d)	0.000793481	2.094705112 Hartree
147	C10 Ryd(3d)	0.001144559	2.203756011 Hartree
148	C10 Ryd(3d)	0.000803972	2.205085887 Hartree
149	C10 Ryd(3d)	0.000781899	2.250173379 Hartree
150	C10 Ryd(3d)	0.000535181	2.140645692 Hartree
151	C11 Cor(1s)	1.999996866	-10.206542398 Hartree
152	C11 Val(2s)	1.036931131	-0.176583461 Hartree
153	C11 Ryd(3s)	0.000514328	1.631190252 Hartree
154	C11 Ryd(4s)	0.000029089	4.260427930 Hartree
155	C11 Val(2p)	1.244508227	-0.102673388 Hartree
156	C11 Ryd(3p)	0.004034094	0.953058277 Hartree
157	C11 Val(2p)	1.030283872	-0.069595624 Hartree
158	C11 Ryd(3p)	0.001667616	0.666999174 Hartree
159	C11 Val(2p)	1.136229713	-0.074228816 Hartree
160	C11 Ryd(3p)	0.002110166	0.637446501 Hartree
161	C11 Ryd(3d)	0.000456737	1.957907825 Hartree
162	C11 Ryd(3d)	0.001484937	2.154384505 Hartree
163	C11 Ryd(3d)	0.000855347	2.186063745 Hartree
164	C11 Ryd(3d)	0.000982595	2.146346364 Hartree
165	C11 Ryd(3d)	0.000317954	2.019732784 Hartree
166	C12 Cor(1s)	1.999997120	-10.206771048 Hartree
167	C12 Val(2s)	1.083760820	-0.204311180 Hartree
168	C12 Ryd(3s)	0.000820047	1.526527848 Hartree
169	C12 Ryd(4s)	0.000023548	4.253656417 Hartree
170	C12 Val(2p)	1.171255351	-0.098962812 Hartree
171	C12 Ryd(3p)	0.001533470	0.734746507 Hartree
172	C12 Val(2p)	1.115586476	-0.083583264 Hartree
173	C12 Ryd(3p)	0.003567637	0.689000624 Hartree
174	C12 Val(2p)	1.175679653	-0.097594559 Hartree
175	C12 Ryd(3p)	0.002593048	0.801234270 Hartree
176	C12 Ryd(3d)	0.000758619	2.043985618 Hartree
177	C12 Ryd(3d)	0.001167719	2.162036076 Hartree
178	C12 Ryd(3d)	0.001028036	2.139283042 Hartree
179	C12 Ryd(3d)	0.000728155	2.081839218 Hartree
180	C12 Ryd(3d)	0.000370902	1.956585584 Hartree
181	C13 Cor(1s)	1.999996575	-10.286441794 Hartree
182	C13 Val(2s)	0.847434530	-0.117785054 Hartree
183	C13 Ryd(3s)	0.006658573	1.278337512 Hartree
184	C13 Ryd(4s)	0.000238202	4.045333844 Hartree
185	C13 Val(2p)	0.885590853	-0.070718950 Hartree
186	C13 Ryd(3p)	0.003833957	0.762693241 Hartree
187	C13 Val(2p)	0.840931382	0.018671004 Hartree
188	C13 Ryd(3p)	0.014557917	0.793146358 Hartree
189	C13 Val(2p)	0.806109372	-0.051980151 Hartree
190	C13 Ryd(3p)	0.007733990	0.762922228 Hartree
191	C13 Ryd(3d)	0.002006821	2.274940241 Hartree
192	C13 Ryd(3d)	0.001253928	2.223455438 Hartree
193	C13 Ryd(3d)	0.001230522	2.319502807 Hartree
194	C13 Ryd(3d)	0.001448089	2.283056303 Hartree
195	C13 Ryd(3d)	0.001681830	2.158628074 Hartree
196	C14 Cor(1s)	1.999997053	-10.250963539 Hartree
197	C14 Val(2s)	0.958187963	-0.166566947 Hartree
198	C14 Ryd(3s)	0.003350379	1.614629070 Hartree
199	C14 Ryd(4s)	0.000083511	4.456467293 Hartree
200	C14 Val(2p)	0.827740173	-0.055736238 Hartree
201	C14 Ryd(3p)	0.005531571	0.853183016 Hartree
202	C14 Val(2p)	1.079366263	-0.080590003 Hartree
203	C14 Ryd(3p)	0.003976110	0.902044208 Hartree
204	C14 Val(2p)	1.098906488	-0.109213343 Hartree
205	C14 Ryd(3p)	0.004008469	0.957667361 Hartree
206	C14 Ryd(3d)	0.001339110	2.322137189 Hartree
207	C14 Ryd(3d)	0.001182385	2.197643013 Hartree
208	C14 Ryd(3d)	0.000535946	2.056334285 Hartree
209	C14 Ryd(3d)	0.001602398	2.210282963 Hartree
210	C14 Ryd(3d)	0.002300427	2.227932297 Hartree
211	O15 Cor(1s)	1.999998667	-19.178616342 Hartree
212	O15 Val(2s)	1.624984925	-0.703431975 Hartree
213	O15 Ryd(3s)	0.000235668	2.415350870 Hartree
214	O15 Ryd(4s)	0.000063391	4.010591870 Hartree
215	O15 Val(2p)	1.632894990	-0.293469161 Hartree
216	O15 Ryd(3p)	0.001706395	1.382556013 Hartree
217	O15 Val(2p)	1.455408160	-0.278445415 Hartree
218	O15 Ryd(3p)	0.001369750	1.343355711 Hartree
219	O15 Val(2p)	1.804029827	-0.301387290 Hartree
220	O15 Ryd(3p)	0.001977396	1.173663735 Hartree
221	O15 Ryd(3d)	0.001299959	2.209969706 Hartree
222	O15 Ryd(3d)	0.001971341	2.165871296 Hartree
223	O15 Ryd(3d)	0.001536344	2.064765016 Hartree
224	O15 Ryd(3d)	0.002069671	2.404988913 Hartree
225	O15 Ryd(3d)	0.001695090	2.096359877 Hartree
226	H16 Val(1s)	0.751505106	0.070849549 Hartree
227	H16 Ryd(2s)	0.001992934	0.772917942 Hartree
228	O17 Cor(1s)	1.999999015	-19.146306064 Hartree
229	O17 Val(2s)	1.691527671	-0.662081586 Hartree
230	O17 Ryd(3s)	0.000482694	2.151232055 Hartree
231	O17 Ryd(4s)	0.000042210	3.609603115 Hartree
232	O17 Val(2p)	1.655373164	-0.251286212 Hartree
233	O17 Ryd(3p)	0.001856892	1.138529741 Hartree
234	O17 Val(2p)	1.632437054	-0.274937949 Hartree
235	O17 Ryd(3p)	0.000929327	1.224814752 Hartree
236	O17 Val(2p)	1.525567715	-0.258366274 Hartree
237	O17 Ryd(3p)	0.000922800	1.147713977 Hartree
238	O17 Ryd(3d)	0.002646328	2.032353970 Hartree
239	O17 Ryd(3d)	0.001297069	1.964841805 Hartree
240	O17 Ryd(3d)	0.003714274	2.365514376 Hartree
241	O17 Ryd(3d)	0.002602755	2.160212328 Hartree
242	O17 Ryd(3d)	0.002482772	1.982979924 Hartree
243	H18 Val(1s)	0.728011929	0.092366782 Hartree
244	H18 Ryd(2s)	0.000823454	0.642035142 Hartree
245	H19 Val(1s)	0.735642331	0.095602551 Hartree
246	H19 Ryd(2s)	0.001446017	0.658032699 Hartree
247	H20 Val(1s)	0.761280057	0.091154386 Hartree
248	H20 Ryd(2s)	0.001436956	0.701463815 Hartree
249	H21 Val(1s)	0.745931810	0.097728032 Hartree
250	H21 Ryd(2s)	0.001409391	0.644321269 Hartree
251	H22 Val(1s)	0.747305078	0.091483131 Hartree
252	H22 Ryd(2s)	0.002263264	0.790552414 Hartree
253	H23 Val(1s)	0.763250828	0.097320571 Hartree
254	H23 Ryd(2s)	0.002734479	0.666095216 Hartree
255	N24 Cor(1s)	1.999999015	-14.325097886 Hartree
256	N24 Val(2s)	1.261817067	-0.394123087 Hartree
257	N24 Ryd(3s)	0.001375698	1.833799835 Hartree
258	N24 Ryd(4s)	0.000031094	3.866403444 Hartree
259	N24 Val(2p)	1.593498237	-0.190817636 Hartree
260	N24 Ryd(3p)	0.004497098	1.129132714 Hartree
261	N24 Val(2p)	1.424957099	-0.175346115 Hartree
262	N24 Ryd(3p)	0.003387716	1.148545750 Hartree
263	N24 Val(2p)	1.231185046	-0.160931149 Hartree
264	N24 Ryd(3p)	0.001374835	1.134399395 Hartree
265	N24 Ryd(3d)	0.001363652	2.217087200 Hartree
266	N24 Ryd(3d)	0.000473831	2.048758840 Hartree
267	N24 Ryd(3d)	0.001191067	2.307170475 Hartree
268	N24 Ryd(3d)	0.001017389	2.060054919 Hartree
269	N24 Ryd(3d)	0.001054107	2.287659308 Hartree
270	C25 Cor(1s)	1.999996899	-10.213281984 Hartree
271	C25 Val(2s)	1.017715964	-0.161044194 Hartree
272	C25 Ryd(3s)	0.001564382	1.515333606 Hartree
273	C25 Ryd(4s)	0.000045190	4.330902297 Hartree
274	C25 Val(2p)	1.117365800	-0.068033847 Hartree
275	C25 Ryd(3p)	0.001838572	0.745237299 Hartree
276	C25 Val(2p)	1.040809112	-0.054100987 Hartree
277	C25 Ryd(3p)	0.003405714	0.803679993 Hartree
278	C25 Val(2p)	1.070209765	-0.063689068 Hartree
279	C25 Ryd(3p)	0.003044445	0.780647729 Hartree
280	C25 Ryd(3d)	0.001622192	2.239302204 Hartree
281	C25 Ryd(3d)	0.000519477	1.945190269 Hartree
282	C25 Ryd(3d)	0.001546720	2.252734159 Hartree
283	C25 Ryd(3d)	0.000714246	2.035743971 Hartree
284	C25 Ryd(3d)	0.001264428	2.181056587 Hartree
285	C26 Cor(1s)	1.999996913	-10.188473788 Hartree
286	C26 Val(2s)	1.033860528	-0.157625818 Hartree
287	C26 Ryd(3s)	0.000844979	1.629789979 Hartree
288	C26 Ryd(4s)	0.000030157	4.302001264 Hartree
289	C26 Val(2p)	1.127685721	-0.066263591 Hartree
290	C26 Ryd(3p)	0.004171939	0.764605042 Hartree
291	C26 Val(2p)	1.203684967	-0.078196840 Hartree
292	C26 Ryd(3p)	0.004972559	0.888030986 Hartree
293	C26 Val(2p)	1.071472298	-0.055835033 Hartree
294	C26 Ryd(3p)	0.002078455	0.641106031 Hartree
295	C26 Ryd(3d)	0.000872779	2.138763464 Hartree
296	C26 Ryd(3d)	0.000778380	2.143130301 Hartree
297	C26 Ryd(3d)	0.000638963	2.078214837 Hartree
298	C26 Ryd(3d)	0.000933386	2.101091580 Hartree
299	C26 Ryd(3d)	0.000822892	2.227605619 Hartree
300	H27 Val(1s)	0.745246639	0.121390925 Hartree
301	H27 Ryd(2s)	0.001361249	0.693041820 Hartree
302	H28 Val(1s)	0.751112716	0.104787830 Hartree
303	H28 Ryd(2s)	0.001496793	0.701814226 Hartree
304	H29 Val(1s)	0.752912310	0.108297831 Hartree
305	H29 Ryd(2s)	0.001174203	0.654129867 Hartree
306	H30 Val(1s)	0.801314110	0.079346614 Hartree
307	H30 Ryd(2s)	0.003522176	0.705006113 Hartree
308	C31 Cor(1s)	1.999996981	-10.206148154 Hartree
309	C31 Val(2s)	1.081465449	-0.182618937 Hartree
310	C31 Ryd(3s)	0.001043450	1.265859908 Hartree
311	C31 Ryd(4s)	0.000040263	4.262134469 Hartree
312	C31 Val(2p)	1.026100525	-0.052585022 Hartree
313	C31 Ryd(3p)	0.001824028	0.572120027 Hartree
314	C31 Val(2p)	1.108391171	-0.070670056 Hartree
315	C31 Ryd(3p)	0.001520006	0.679198908 Hartree
316	C31 Val(2p)	1.234062595	-0.090743220 Hartree
317	C31 Ryd(3p)	0.002708210	0.729714140 Hartree
318	C31 Ryd(3d)	0.001406265	2.205204319 Hartree
319	C31 Ryd(3d)	0.000240090	1.928910490 Hartree
320	C31 Ryd(3d)	0.001487899	2.153751407 Hartree
321	C31 Ryd(3d)	0.001459673	2.003385567 Hartree
322	C31 Ryd(3d)	0.001233416	2.091928953 Hartree
323	H32 Val(1s)	0.773877553	0.092081128 Hartree
324	H32 Ryd(2s)	0.000761804	0.689803050 Hartree
325	H33 Val(1s)	0.770140871	0.094884105 Hartree
326	H33 Ryd(2s)	0.000917596	0.660023084 Hartree
327	H34 Val(1s)	0.806492769	0.071344502 Hartree
328	H34 Ryd(2s)	0.003458521	0.676333565 Hartree
329	H35 Val(1s)	0.755008503	0.094026574 Hartree
330	H35 Ryd(2s)	0.001551112	0.684287645 Hartree
331	H36 Val(1s)	0.748880456	0.102679162 Hartree
332	H36 Ryd(2s)	0.001266919	0.707675849 Hartree
333	H37 Val(1s)	0.761772458	0.109810125 Hartree
334	H37 Ryd(2s)	0.000885527	0.585889088 Hartree
335	H38 Val(1s)	0.747666217	0.117369264 Hartree
336	H38 Ryd(2s)	0.001075752	0.601862731 Hartree
337	O39 Cor(1s)	1.999998758	-19.170212505 Hartree
338	O39 Val(2s)	1.592166093	-0.690254202 Hartree
339	O39 Ryd(3s)	0.000662291	2.339729572 Hartree
340	O39 Ryd(4s)	0.000035526	3.630865073 Hartree
341	O39 Val(2p)	1.538925086	-0.287727935 Hartree
342	O39 Ryd(3p)	0.001735000	1.265104616 Hartree
343	O39 Val(2p)	1.644711710	-0.286807934 Hartree
344	O39 Ryd(3p)	0.001743322	1.370701984 Hartree
345	O39 Val(2p)	1.736449677	-0.290255473 Hartree
346	O39 Ryd(3p)	0.001798828	1.192470982 Hartree
347	O39 Ryd(3d)	0.001461810	2.180633220 Hartree
348	O39 Ryd(3d)	0.001491050	2.028118961 Hartree
349	O39 Ryd(3d)	0.001543705	2.173031130 Hartree
350	O39 Ryd(3d)	0.002177679	2.424799481 Hartree
351	O39 Ryd(3d)	0.001102273	2.060098262 Hartree
352	C40 Cor(1s)	1.999996680	-10.228241322 Hartree
353	C40 Val(2s)	1.107791898	-0.208957296 Hartree
354	C40 Ryd(3s)	0.001309840	1.167444395 Hartree
355	C40 Ryd(4s)	0.000028406	4.230411744 Hartree
356	C40 Val(2p)	1.198722675	-0.090584660 Hartree
357	C40 Ryd(3p)	0.002320155	0.783738498 Hartree
358	C40 Val(2p)	0.923534397	-0.054327236 Hartree
359	C40 Ryd(3p)	0.002030578	0.566037537 Hartree
360	C40 Val(2p)	1.069470296	-0.072397295 Hartree
361	C40 Ryd(3p)	0.001098844	0.587873646 Hartree
362	C40 Ryd(3d)	0.000695459	1.913909018 Hartree
363	C40 Ryd(3d)	0.000986078	1.978120702 Hartree
364	C40 Ryd(3d)	0.001660547	2.167279067 Hartree
365	C40 Ryd(3d)	0.002081850	2.209891137 Hartree
366	C40 Ryd(3d)	0.001472479	2.017645563 Hartree
367	H41 Val(1s)	0.778444814	0.094384665 Hartree
368	H41 Ryd(2s)	0.000599359	0.620769954 Hartree
369	H42 Val(1s)	0.781274857	0.096527927 Hartree
370	H42 Ryd(2s)	0.001494402	0.684311813 Hartree
371	H43 Val(1s)	0.791298756	0.083045989 Hartree
372	H43 Ryd(2s)	0.001504754	0.669180773 Hartree

Natural Hybrid Orbitals

Display Range		- / 372
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996760	-10.207987917 Hartree
2	CR(1)C2 s(100.00%)	1.999997335	-10.181948366 Hartree
3	CR(1)C3 s(100.00%)	1.999996923	-10.235709422 Hartree
4	CR(1)C4 s(100.00%)	1.999997130	-10.245556781 Hartree
5	CR(1)C5 s(100.00%)	1.999997760	-10.182217522 Hartree
6	CR(1)C6 s(100.00%)	1.999997836	-10.183524803 Hartree
7	CR(1)C7 s(100.00%)	1.999997966	-10.187897126 Hartree
8	CR(1)C8 s(100.00%)	1.999997043	-10.190439490 Hartree
9	CR(1)C9 s(100.00%)	1.999996463	-10.226360714 Hartree
10	CR(1)C10 s(100.00%)	1.999997110	-10.202396401 Hartree
11	CR(1)C11 s(100.00%)	1.999996866	-10.206542398 Hartree
12	CR(1)C12 s(100.00%)	1.999997120	-10.206771048 Hartree
13	CR(1)C13 s(100.00%)	1.999996575	-10.286441794 Hartree
14	CR(1)C14 s(100.00%)	1.999997053	-10.250963539 Hartree
15	CR(1)O15 s(100.00%)	1.999998667	-19.178616342 Hartree
16	CR(1)O17 s(100.00%)	1.999999015	-19.146306064 Hartree
17	CR(1)N24 s(100.00%)	1.999999015	-14.325097886 Hartree
18	CR(1)C25 s(100.00%)	1.999996899	-10.213281984 Hartree
19	CR(1)C26 s(100.00%)	1.999996913	-10.188473788 Hartree
20	CR(1)C31 s(100.00%)	1.999996981	-10.206148154 Hartree
21	CR(1)O39 s(100.00%)	1.999998758	-19.170212505 Hartree
22	CR(1)C40 s(100.00%)	1.999996680	-10.228241322 Hartree
23	LP(1)O15 s(44.88%)p1.23(55.05%)d0.00(0.07%)	1.971718424	-0.507197735 Hartree
24	LP(2)O15 s(0.83%)p99.99(99.04%)d0.15(0.12%)	1.882644067	-0.305194682 Hartree
25	LP(1)O17 s(56.55%)p0.77(43.39%)d0.00(0.05%)	1.977151206	-0.543753364 Hartree
26	LP(2)O17 s(0.01%)p1.00(99.80%)d0.00(0.19%)	1.869927569	-0.258525559 Hartree
27	LP(1)N24 s(12.18%)p7.21(87.77%)d0.00(0.05%)	1.876465394	-0.239005383 Hartree
28	LP(1)O39 s(39.10%)p1.56(60.82%)d0.00(0.08%)	1.963216851	-0.467805659 Hartree
29	LP(2)O39 s(0.26%)p99.99(99.63%)d0.41(0.11%)	1.850816028	-0.297431708 Hartree
30	BD(1)C1(C2) 1s(24.44%)p3.09(75.50%)d0.00(0.06%)	1.003864857	-0.049993516 Hartree
31	BD(1)C2(C1) 2s(29.79%)p2.35(70.16%)d0.00(0.05%)	0.983494250	-0.034407922 Hartree
32	BD(1)C1(C10) 1s(26.88%)p2.72(73.08%)d0.00(0.05%)	1.021681406	-0.075334772 Hartree
33	BD(1)C10(C1) 10s(24.85%)p3.02(75.09%)d0.00(0.06%)	0.973069864	-0.056978205 Hartree
34	BD(1)C1(C14) 1s(23.45%)p3.26(76.49%)d0.00(0.06%)	1.001168718	-0.088823418 Hartree
35	BD(1)C14(C1) 14s(27.16%)p2.68(72.78%)d0.00(0.05%)	0.980398305	-0.084181054 Hartree
36	BD(1)C1(C26) 1s(25.22%)p2.96(74.74%)d0.00(0.04%)	1.041527903	-0.087330690 Hartree
37	BD(1)C26(C1) 26s(26.67%)p2.75(73.28%)d0.00(0.06%)	0.954328331	-0.054225230 Hartree
38	BD(1)C2(C3) 2s(32.22%)p2.10(67.71%)d0.00(0.07%)	1.014572861	-0.011251270 Hartree
39	BD(1)C3(C2) 3s(36.58%)p1.73(63.37%)d0.00(0.05%)	0.982958526	0.003904833 Hartree
40	BD(1)C2(C7) 2s(37.86%)p1.64(62.09%)d0.00(0.05%)	1.023210753	0.009499971 Hartree
41	BD(1)C7(C2) 7s(33.10%)p2.02(66.84%)d0.00(0.06%)	0.973491502	0.043345163 Hartree
42	BD(2)C2(C7) 2s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.035592429	-0.092881000 Hartree
43	BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.013288870	-0.081709191 Hartree
44	BD(1)C3(C4) 3s(38.68%)p1.58(61.26%)d0.00(0.05%)	1.026641516	-0.030818977 Hartree
45	BD(1)C4(C3) 4s(37.17%)p1.69(62.77%)d0.00(0.06%)	0.990749570	-0.014180795 Hartree
46	BD(2)C3(C4) 3s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.069016590	-0.114405123 Hartree
47	BD(2)C4(C3) 4s(0.03%)p99.99(99.91%)d1.80(0.06%)	1.019410448	-0.106448866 Hartree
48	BD(1)C3(O15) 3s(24.51%)p3.07(75.32%)d0.01(0.18%)	0.676595273	-0.028134073 Hartree
49	BD(1)O15(C3) 15s(27.65%)p2.61(72.19%)d0.01(0.16%)	1.334646750	-0.382762463 Hartree
50	BD(1)C4(C5) 4s(36.18%)p1.76(63.78%)d0.00(0.04%)	1.014356761	-0.019923468 Hartree
51	BD(1)C5(C4) 5s(34.18%)p1.92(65.76%)d0.00(0.07%)	0.975980329	-0.005637877 Hartree
52	BD(1)C4(O39) 4s(26.33%)p2.79(73.50%)d0.01(0.17%)	0.678819810	-0.000214233 Hartree
53	BD(1)O39(C4) 39s(32.72%)p2.05(67.14%)d0.00(0.14%)	1.339084134	-0.396425317 Hartree
54	BD(1)C5(C6) 5s(37.00%)p1.70(62.95%)d0.00(0.06%)	0.995200920	0.010485199 Hartree
55	BD(1)C6(C5) 6s(35.62%)p1.81(64.32%)d0.00(0.06%)	0.992873549	0.010990532 Hartree
56	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.04%)	1.044792916	-0.096822929 Hartree
57	BD(2)C6(C5) 6s(0.01%)p99.99(99.94%)d3.75(0.04%)	1.021376156	-0.093641797 Hartree
58	BD(1)C5(H38) 5s(28.74%)p2.48(71.19%)d0.00(0.07%)	1.241248234	-0.106147674 Hartree
59	BD(1)H38(C5) 38s(100.00%)	0.747664514	0.118193275 Hartree
60	BD(1)C6(C7) 6s(35.51%)p1.81(64.43%)d0.00(0.06%)	0.973063719	0.020161634 Hartree
61	BD(1)C7(C6) 7s(34.98%)p1.86(64.97%)d0.00(0.05%)	1.023294396	-0.002714193 Hartree
62	BD(1)C6(H37) 6s(28.75%)p2.48(71.18%)d0.00(0.07%)	1.233027586	-0.106431331 Hartree
63	BD(1)H37(C6) 37s(100.00%)	0.761770264	0.110716699 Hartree
64	BD(1)C7(C8) 7s(31.83%)p2.14(68.13%)d0.00(0.04%)	1.016479374	-0.049771868 Hartree
65	BD(1)C8(C7) 8s(27.56%)p2.63(72.38%)d0.00(0.06%)	0.983713018	-0.042246054 Hartree
66	BD(1)C8(C9) 8s(26.94%)p2.71(73.01%)d0.00(0.05%)	1.001984999	-0.066442452 Hartree
67	BD(1)C9(C8) 9s(26.78%)p2.73(73.17%)d0.00(0.05%)	1.003705353	-0.077486744 Hartree
68	BD(1)C8(H35) 8s(22.49%)p3.44(77.42%)d0.00(0.09%)	1.230937737	-0.113592552 Hartree
69	BD(1)H35(C8) 35s(100.00%)	0.755001899	0.095752282 Hartree
70	BD(1)C8(H36) 8s(22.95%)p3.35(76.97%)d0.00(0.08%)	1.239552882	-0.112983050 Hartree
71	BD(1)H36(C8) 36s(100.00%)	0.748877529	0.103841065 Hartree
72	BD(1)C9(C10) 9s(26.94%)p2.71(73.01%)d0.00(0.06%)	0.979935460	-0.067223597 Hartree
73	BD(1)C10(C9) 10s(26.66%)p2.75(73.29%)d0.00(0.05%)	1.022426745	-0.081443618 Hartree
74	BD(1)C9(H23) 9s(24.14%)p3.14(75.77%)d0.00(0.09%)	1.243669091	-0.126240242 Hartree
75	BD(1)H23(C9) 23s(100.00%)	0.763217209	0.101102532 Hartree
76	BD(1)C9(N24) 9s(22.09%)p3.52(77.79%)d0.01(0.12%)	0.798732369	-0.028296459 Hartree
77	BD(1)N24(C9) 24s(28.84%)p2.47(71.08%)d0.00(0.08%)	1.210184935	-0.226391302 Hartree
78	BD(1)C10(C11) 10s(27.76%)p2.60(72.20%)d0.00(0.04%)	1.021914520	-0.079862378 Hartree
79	BD(1)C11(C10) 11s(27.28%)p2.66(72.67%)d0.00(0.05%)	0.978664779	-0.064860115 Hartree
80	BD(1)C10(H22) 10s(20.68%)p3.83(79.23%)d0.00(0.09%)	1.239157018	-0.122760838 Hartree
81	BD(1)H22(C10) 22s(100.00%)	0.747294325	0.093711916 Hartree
82	BD(1)C11(C12) 11s(25.49%)p2.92(74.45%)d0.00(0.06%)	0.990438802	-0.087088500 Hartree
83	BD(1)C12(C11) 12s(28.15%)p2.55(71.81%)d0.00(0.05%)	1.000453331	-0.091953795 Hartree
84	BD(1)C11(H20) 11s(23.50%)p3.25(76.42%)d0.00(0.09%)	1.237210677	-0.129651383 Hartree
85	BD(1)H20(C11) 20s(100.00%)	0.761274109	0.092791749 Hartree
86	BD(1)C11(H21) 11s(23.64%)p3.23(76.28%)d0.00(0.08%)	1.247364109	-0.126872265 Hartree
87	BD(1)H21(C11) 21s(100.00%)	0.745928168	0.099024868 Hartree
88	BD(1)C12(C13) 12s(25.36%)p2.94(74.58%)d0.00(0.07%)	1.057778457	-0.110380920 Hartree
89	BD(1)C13(C12) 13s(32.10%)p2.11(67.85%)d0.00(0.06%)	0.991515828	-0.092630943 Hartree
90	BD(1)C12(H18) 12s(23.13%)p3.32(76.79%)d0.00(0.08%)	1.245245873	-0.135392183 Hartree
91	BD(1)H18(C12) 18s(100.00%)	0.728011515	0.092811971 Hartree
92	BD(1)C12(H19) 12s(23.29%)p3.29(76.63%)d0.00(0.08%)	1.248004136	-0.133491187 Hartree
93	BD(1)H19(C12) 19s(100.00%)	0.735639933	0.096676701 Hartree
94	BD(1)C13(C14) 13s(34.89%)p1.86(65.04%)d0.00(0.06%)	0.976522361	-0.068573030 Hartree
95	BD(1)C14(C13) 14s(29.01%)p2.44(70.92%)d0.00(0.07%)	1.086332217	-0.106015018 Hartree
96	BD(1)C13(O17) 13s(32.68%)p2.06(67.17%)d0.00(0.15%)	0.689516175	0.087245373 Hartree
97	BD(1)O17(C13) 17s(43.29%)p1.30(56.40%)d0.01(0.31%)	1.321647388	-0.399460042 Hartree
98	BD(2)C13(O17) 13s(0.13%)p99.99(99.65%)d1.65(0.22%)	0.732685275	-0.118228014 Hartree
99	BD(2)O17(C13) 17s(0.13%)p99.99(99.58%)d2.30(0.29%)	1.349637928	-0.242607345 Hartree
100	BD(1)C14(O15) 14s(21.15%)p3.72(78.67%)d0.01(0.18%)	0.679000330	-0.058741186 Hartree
101	BD(1)O15(C14) 15s(26.59%)p2.76(73.25%)d0.01(0.16%)	1.337386971	-0.380759870 Hartree
102	BD(1)C14(H16) 14s(22.54%)p3.43(77.35%)d0.00(0.11%)	1.229095582	-0.145636061 Hartree
103	BD(1)H16(C14) 16s(100.00%)	0.751479571	0.074228324 Hartree
104	BD(1)N24(C25) 24s(29.92%)p2.34(69.99%)d0.00(0.08%)	1.216841179	-0.225489351 Hartree
105	BD(1)C25(N24) 25s(24.08%)p3.15(75.79%)d0.01(0.13%)	0.789917181	-0.013863508 Hartree
106	BD(1)N24(C31) 24s(28.98%)p2.45(70.94%)d0.00(0.09%)	1.213617890	-0.223264307 Hartree
107	BD(1)C31(N24) 31s(25.46%)p2.92(74.40%)d0.01(0.13%)	0.782049547	-0.010492186 Hartree
108	BD(1)C25(C26) 25s(27.87%)p2.59(72.07%)d0.00(0.06%)	0.997245368	-0.071135067 Hartree
109	BD(1)C26(C25) 26s(26.37%)p2.79(73.57%)d0.00(0.06%)	0.997935312	-0.065850396 Hartree
110	BD(1)C25(H29) 25s(23.91%)p3.18(75.99%)d0.00(0.09%)	1.240971627	-0.114821214 Hartree
111	BD(1)H29(C25) 29s(100.00%)	0.752908309	0.109641934 Hartree
112	BD(1)C25(H30) 25s(24.17%)p3.13(75.73%)d0.00(0.10%)	1.224692387	-0.122112200 Hartree
113	BD(1)H30(C25) 30s(100.00%)	0.801241059	0.084702716 Hartree
114	BD(1)C26(H27) 26s(24.03%)p3.16(75.89%)d0.00(0.08%)	1.250460382	-0.110269098 Hartree
115	BD(1)H27(C26) 27s(100.00%)	0.745243893	0.122521506 Hartree
116	BD(1)C26(H28) 26s(22.87%)p3.37(77.04%)d0.00(0.09%)	1.239206537	-0.111610365 Hartree
117	BD(1)H28(C26) 28s(100.00%)	0.751110048	0.105882721 Hartree
118	BD(1)C31(H32) 31s(24.78%)p3.03(75.12%)d0.00(0.09%)	1.224857826	-0.117164620 Hartree
119	BD(1)H32(C31) 32s(100.00%)	0.773876590	0.092729745 Hartree
120	BD(1)C31(H33) 31s(24.75%)p3.04(75.16%)d0.00(0.09%)	1.229461684	-0.118027400 Hartree
121	BD(1)H33(C31) 33s(100.00%)	0.770138641	0.095873861 Hartree
122	BD(1)C31(H34) 31s(25.05%)p2.99(74.86%)d0.00(0.09%)	1.220456308	-0.123083949 Hartree
123	BD(1)H34(C31) 34s(100.00%)	0.806427161	0.076402122 Hartree
124	BD(1)O39(C40) 39s(27.87%)p2.58(72.00%)d0.00(0.13%)	1.367072580	-0.391813642 Hartree
125	BD(1)C40(O39) 40s(19.95%)p4.00(79.81%)d0.01(0.24%)	0.631213219	-0.023307600 Hartree
126	BD(1)C40(H41) 40s(26.02%)p2.84(73.88%)d0.00(0.10%)	1.221322148	-0.119651304 Hartree
127	BD(1)H41(C40) 41s(100.00%)	0.778443997	0.094976483 Hartree
128	BD(1)C40(H42) 40s(27.36%)p2.65(72.54%)d0.00(0.10%)	1.232715696	-0.124774072 Hartree
129	BD(1)H42(C40) 42s(100.00%)	0.781262665	0.098834819 Hartree
130	BD(1)C40(H43) 40s(26.74%)p2.74(73.16%)d0.00(0.10%)	1.222305201	-0.126073439 Hartree
131	BD(1)H43(C40) 43s(100.00%)	0.791287008	0.085260105 Hartree
132	RY(1)C1 s(0.40%)p99.99(96.09%)d8.80(3.51%)	0.004283143	1.188362069 Hartree
133	RY(2)C1 s(2.92%)p31.23(91.30%)d1.98(5.78%)	0.002821214	1.177144150 Hartree
134	RY(3)C1 s(0.14%)p99.99(89.23%)d77.95(10.63%)	0.002255717	1.198973700 Hartree
135	RY(4)C1 s(89.19%)p0.02(2.13%)d0.10(8.68%)	0.000928539	2.027799858 Hartree
136	RY(5)C1 s(5.17%)p0.19(0.98%)d18.14(93.84%)	0.000628289	2.226877751 Hartree
137	RY(6)C1 s(2.01%)p0.07(0.15%)d48.77(97.84%)	0.000421107	2.058344393 Hartree
138	RY(7)C1 s(0.02%)p99.99(5.18%)d99.99(94.80%)	0.000276423	2.245502126 Hartree
139	RY(8)C1 s(0.80%)p9.87(7.89%)d99.99(91.31%)	0.000211557	2.104935849 Hartree
140	RY(9)C1 s(0.68%)p10.45(7.13%)d99.99(92.19%)	0.000161103	2.287971694 Hartree
141	RY(10)C1 s(98.68%)p0.00(0.11%)d0.01(1.21%)	0.000022410	4.282580946 Hartree
142	RY(1)C2 s(0.01%)p99.99(93.52%)d99.99(6.47%)	0.004048615	1.246374467 Hartree
143	RY(2)C2 s(2.32%)p40.00(92.66%)d2.17(5.02%)	0.003646952	0.945186186 Hartree
144	RY(3)C2 s(6.44%)p13.91(89.61%)d0.61(3.95%)	0.002463469	1.230599407 Hartree
145	RY(4)C2 s(85.70%)p0.08(6.88%)d0.09(7.42%)	0.001668979	1.435508345 Hartree
146	RY(5)C2 s(2.77%)p0.38(1.05%)d34.75(96.18%)	0.000815344	2.029271938 Hartree
147	RY(6)C2 s(2.82%)p1.54(4.33%)d32.94(92.85%)	0.000247315	2.296833522 Hartree
148	RY(7)C2 s(0.75%)p6.51(4.88%)d99.99(94.37%)	0.000132192	2.074243821 Hartree
149	RY(8)C2 s(2.86%)p2.21(6.32%)d31.80(90.82%)	0.000098111	2.446207605 Hartree
150	RY(9)C2 s(81.90%)p0.00(0.32%)d0.22(17.78%)	0.000041219	3.904160464 Hartree
151	RY(10)C2 s(14.56%)p0.03(0.50%)d5.83(84.94%)	0.000031316	2.684249029 Hartree
152	RY(1)C3 s(4.94%)p17.83(88.16%)d1.39(6.89%)	0.005955859	1.027271549 Hartree
153	RY(2)C3 s(14.13%)p5.52(77.99%)d0.56(7.88%)	0.003943680	1.277903353 Hartree
154	RY(3)C3 s(14.81%)p4.29(63.56%)d1.46(21.63%)	0.001868791	1.177701746 Hartree
155	RY(4)C3 s(0.03%)p99.99(4.79%)d99.99(95.18%)	0.001583482	2.064302675 Hartree
156	RY(5)C3 s(40.83%)p0.42(17.18%)d1.03(41.99%)	0.000726283	1.545653742 Hartree
157	RY(6)C3 s(0.32%)p72.98(23.21%)d99.99(76.48%)	0.000535005	1.754726479 Hartree
158	RY(7)C3 s(15.16%)p0.24(3.60%)d5.36(81.24%)	0.000371704	2.353105920 Hartree
159	RY(8)C3 s(18.43%)p1.03(19.03%)d3.39(62.54%)	0.000265992	2.041777188 Hartree
160	RY(9)C3 s(83.56%)p0.02(1.48%)d0.18(14.96%)	0.000098065	4.027305742 Hartree
161	RY(10)C3 s(8.01%)p0.14(1.11%)d11.35(90.88%)	0.000019105	2.451236314 Hartree
162	RY(1)C4 s(0.88%)p99.99(98.30%)d0.92(0.82%)	0.005991064	0.972054557 Hartree
163	RY(2)C4 s(1.56%)p51.36(80.25%)d11.64(18.18%)	0.003844131	1.310246051 Hartree
164	RY(3)C4 s(0.31%)p1.88(0.58%)d99.99(99.11%)	0.002067429	2.031694370 Hartree
165	RY(4)C4 s(43.78%)p0.17(7.37%)d1.12(48.85%)	0.001457765	1.964777923 Hartree
166	RY(5)C4 s(0.53%)p99.99(65.05%)d65.42(34.42%)	0.001064144	1.127280344 Hartree
167	RY(6)C4 s(0.10%)p99.99(27.43%)d99.99(72.47%)	0.000563262	1.627194475 Hartree
168	RY(7)C4 s(49.66%)p0.07(3.69%)d0.94(46.65%)	0.000240155	1.849446357 Hartree
169	RY(8)C4 s(66.43%)p0.06(4.22%)d0.44(29.35%)	0.000139447	3.039484078 Hartree
170	RY(9)C4 s(31.24%)p0.40(12.63%)d1.80(56.13%)	0.000098288	3.014033811 Hartree
171	RY(10)C4 s(5.80%)p0.09(0.51%)d16.14(93.69%)	0.000006003	2.381261696 Hartree
172	RY(1)C5 s(0.39%)p99.99(95.03%)d11.84(4.59%)	0.004804172	1.229730527 Hartree
173	RY(2)C5 s(0.02%)p99.99(96.99%)d99.99(2.99%)	0.002527417	0.836954653 Hartree
174	RY(3)C5 s(5.41%)p1.86(10.04%)d15.64(84.55%)	0.000688995	1.782454944 Hartree
175	RY(4)C5 s(0.16%)p99.99(86.11%)d87.13(13.73%)	0.000618159	0.803362573 Hartree
176	RY(5)C5 s(93.64%)p0.00(0.43%)d0.06(5.92%)	0.000298284	1.130886366 Hartree
177	RY(6)C5 s(1.47%)p1.13(1.67%)d65.95(96.86%)	0.000102802	2.350971545 Hartree
178	RY(7)C5 s(90.72%)p0.00(0.07%)d0.10(9.22%)	0.000042363	4.125363317 Hartree
179	RY(8)C5 s(0.78%)p5.05(3.96%)d99.99(95.26%)	0.000030405	1.803449595 Hartree
180	RY(9)C5 s(2.50%)p2.19(5.48%)d36.86(92.03%)	0.000018929	2.224012297 Hartree
181	RY(10)C5 s(5.00%)p0.08(0.38%)d18.92(94.61%)	0.000002369	2.419950846 Hartree
182	RY(1)C6 s(0.05%)p99.99(91.74%)d99.99(8.21%)	0.004218350	1.309438249 Hartree
183	RY(2)C6 s(0.05%)p99.99(97.12%)d58.65(2.84%)	0.002415533	0.759881809 Hartree
184	RY(3)C6 s(0.03%)p99.99(26.02%)d99.99(73.96%)	0.000793888	1.616929515 Hartree
185	RY(4)C6 s(3.39%)p18.71(63.47%)d9.77(33.14%)	0.000481297	1.065301539 Hartree
186	RY(5)C6 s(84.01%)p0.02(2.06%)d0.17(13.93%)	0.000167931	1.267888595 Hartree
187	RY(6)C6 s(22.31%)p0.08(1.79%)d3.40(75.90%)	0.000074839	2.417799124 Hartree
188	RY(7)C6 s(82.61%)p0.00(0.36%)d0.21(17.02%)	0.000043753	3.842895603 Hartree
189	RY(8)C6 s(0.53%)p13.12(6.93%)d99.99(92.55%)	0.000010237	2.158790360 Hartree
190	RY(9)C6 s(2.00%)p3.40(6.80%)d45.68(91.21%)	0.000005154	1.971999274 Hartree
191	RY(10)C6 s(5.14%)p0.75(3.86%)d17.70(91.00%)	0.000003549	2.317896803 Hartree
192	RY(1)C7 s(0.52%)p99.99(93.19%)d12.05(6.29%)	0.005039039	1.302375596 Hartree
193	RY(2)C7 s(7.14%)p12.33(88.00%)d0.68(4.86%)	0.003808246	1.119382772 Hartree
194	RY(3)C7 s(1.86%)p48.81(90.72%)d3.99(7.42%)	0.002151649	0.890290856 Hartree
195	RY(4)C7 s(12.60%)p0.14(1.76%)d6.80(85.65%)	0.000693984	1.854414533 Hartree
196	RY(5)C7 s(71.05%)p0.06(4.07%)d0.35(24.87%)	0.000312684	1.382592753 Hartree
197	RY(6)C7 s(2.66%)p2.56(6.82%)d33.98(90.51%)	0.000183825	1.913647770 Hartree
198	RY(7)C7 s(4.89%)p1.58(7.72%)d17.88(87.40%)	0.000143988	2.299099155 Hartree
199	RY(8)C7 s(92.61%)p0.00(0.31%)d0.08(7.08%)	0.000070663	4.159910514 Hartree
200	RY(9)C7 s(5.70%)p1.26(7.21%)d15.29(87.10%)	0.000034203	2.409558433 Hartree
201	RY(10)C7 s(1.07%)p0.29(0.31%)d92.58(98.63%)	0.000013195	2.369154695 Hartree
202	RY(1)C8 s(0.08%)p99.99(95.08%)d59.93(4.84%)	0.003417050	1.011107670 Hartree
203	RY(2)C8 s(0.23%)p99.99(89.74%)d44.56(10.03%)	0.002181912	0.883334298 Hartree
204	RY(3)C8 s(2.33%)p39.11(91.08%)d2.83(6.59%)	0.001238744	0.791825058 Hartree
205	RY(4)C8 s(74.38%)p0.02(1.17%)d0.33(24.45%)	0.000565964	1.728291976 Hartree
206	RY(5)C8 s(14.45%)p0.13(1.89%)d5.79(83.66%)	0.000385656	1.991558165 Hartree
207	RY(6)C8 s(1.34%)p4.13(5.53%)d69.62(93.13%)	0.000099523	2.025010905 Hartree
208	RY(7)C8 s(4.38%)p1.67(7.31%)d20.15(88.31%)	0.000029815	2.117464333 Hartree
209	RY(8)C8 s(14.41%)p0.47(6.76%)d5.47(78.83%)	0.000019971	2.384341886 Hartree
210	RY(9)C8 s(31.92%)p0.01(0.26%)d2.12(67.81%)	0.000013116	2.804079687 Hartree
211	RY(10)C8 s(56.54%)p0.02(1.38%)d0.74(42.08%)	0.000009724	3.090245068 Hartree
212	RY(1)C9 s(3.07%)p28.89(88.65%)d2.70(8.28%)	0.005177133	1.251045019 Hartree
213	RY(2)C9 s(0.03%)p99.99(94.09%)d99.99(5.88%)	0.002403829	0.880992234 Hartree
214	RY(3)C9 s(22.45%)p2.63(59.08%)d0.82(18.46%)	0.002190345	1.329052696 Hartree
215	RY(4)C9 s(12.39%)p2.32(28.70%)d4.75(58.90%)	0.001138363	1.594055456 Hartree
216	RY(5)C9 s(51.45%)p0.07(3.40%)d0.88(45.16%)	0.000519630	2.140658178 Hartree
217	RY(6)C9 s(6.76%)p0.94(6.35%)d12.85(86.89%)	0.000290091	1.945177732 Hartree
218	RY(7)C9 s(1.48%)p6.39(9.48%)d60.03(89.04%)	0.000204914	2.059753575 Hartree
219	RY(8)C9 s(3.33%)p0.99(3.28%)d28.07(93.39%)	0.000133922	2.123381506 Hartree
220	RY(9)C9 s(6.66%)p1.02(6.79%)d12.99(86.55%)	0.000095131	2.288317723 Hartree
221	RY(10)C9 s(92.43%)p0.00(0.44%)d0.08(7.13%)	0.000014041	4.052609934 Hartree
222	RY(1)C10 s(1.05%)p88.80(93.48%)d5.19(5.46%)	0.005379412	1.193415166 Hartree
223	RY(2)C10 s(1.48%)p60.45(89.75%)d5.90(8.76%)	0.002247828	1.213306732 Hartree
224	RY(3)C10 s(0.37%)p99.99(91.58%)d21.57(8.05%)	0.001662461	0.987090335 Hartree
225	RY(4)C10 s(89.18%)p0.03(2.78%)d0.09(8.04%)	0.000608964	1.971840390 Hartree
226	RY(5)C10 s(2.74%)p0.11(0.30%)d35.33(96.95%)	0.000342659	2.022394261 Hartree
227	RY(6)C10 s(4.11%)p1.08(4.42%)d22.27(91.47%)	0.000276796	2.021657303 Hartree
228	RY(7)C10 s(0.75%)p7.22(5.38%)d99.99(93.87%)	0.000148647	2.139722516 Hartree
229	RY(8)C10 s(1.94%)p2.85(5.55%)d47.61(92.51%)	0.000089469	2.097760344 Hartree
230	RY(9)C10 s(12.56%)p0.50(6.33%)d6.46(81.11%)	0.000035505	2.381962320 Hartree
231	RY(10)C10 s(85.87%)p0.01(0.61%)d0.16(13.53%)	0.000014218	3.881520462 Hartree
232	RY(1)C11 s(1.31%)p68.72(90.12%)d6.53(8.57%)	0.003411903	1.180015689 Hartree
233	RY(2)C11 s(0.93%)p88.97(82.59%)d17.75(16.48%)	0.001524516	0.911750027 Hartree
234	RY(3)C11 s(0.06%)p99.99(92.63%)d99.99(7.31%)	0.000989936	0.744169862 Hartree
235	RY(4)C11 s(81.64%)p0.04(3.00%)d0.19(15.37%)	0.000433086	1.774711497 Hartree
236	RY(5)C11 s(1.25%)p1.20(1.50%)d77.59(97.25%)	0.000168181	1.868148808 Hartree
237	RY(6)C11 s(11.95%)p1.20(14.35%)d6.17(73.70%)	0.000096864	2.137073785 Hartree
238	RY(7)C11 s(12.06%)p0.68(8.23%)d6.61(79.72%)	0.000048218	1.998870412 Hartree
239	RY(8)C11 s(1.12%)p3.37(3.77%)d85.19(95.12%)	0.000035553	2.161739904 Hartree
240	RY(9)C11 s(5.23%)p0.29(1.52%)d17.83(93.26%)	0.000016542	1.957114328 Hartree
241	RY(10)C11 s(84.56%)p0.03(2.48%)d0.15(12.96%)	0.000002637	3.865354019 Hartree
242	RY(1)C12 s(5.25%)p17.56(92.22%)d0.48(2.53%)	0.003074846	0.765942663 Hartree
243	RY(2)C12 s(6.06%)p14.32(86.77%)d1.18(7.16%)	0.002489207	1.083645372 Hartree
244	RY(3)C12 s(5.48%)p14.98(82.09%)d2.27(12.43%)	0.000916472	0.951917127 Hartree
245	RY(4)C12 s(63.44%)p0.09(6.02%)d0.48(30.54%)	0.000518863	1.654952944 Hartree
246	RY(5)C12 s(0.10%)p14.23(1.42%)d99.99(98.48%)	0.000167179	1.894052643 Hartree
247	RY(6)C12 s(15.49%)p0.11(1.67%)d5.35(82.84%)	0.000115747	2.278242802 Hartree
248	RY(7)C12 s(0.06%)p99.99(10.92%)d99.99(89.02%)	0.000060638	1.934719517 Hartree
249	RY(8)C12 s(14.15%)p1.04(14.78%)d5.02(71.07%)	0.000024550	2.118435706 Hartree
250	RY(9)C12 s(2.90%)p0.78(2.25%)d32.72(94.85%)	0.000018588	1.955279790 Hartree
251	RY(10)C12 s(87.14%)p0.02(2.05%)d0.12(10.80%)	0.000005592	3.738472910 Hartree
252	RY(1)C13 s(17.12%)p4.84(82.79%)d0.01(0.09%)	0.016902838	0.749356774 Hartree
253	RY(2)C13 s(2.11%)p23.99(50.58%)d22.44(47.31%)	0.006093773	1.610010327 Hartree
254	RY(3)C13 s(2.69%)p26.20(70.59%)d9.92(26.72%)	0.003671404	1.077533289 Hartree
255	RY(4)C13 s(40.66%)p0.73(29.61%)d0.73(29.73%)	0.001671751	1.558406401 Hartree
256	RY(5)C13 s(20.58%)p1.49(30.61%)d2.37(48.81%)	0.001329359	1.746909179 Hartree
257	RY(6)C13 s(1.94%)p1.80(3.49%)d48.73(94.57%)	0.000318606	1.923636520 Hartree
258	RY(7)C13 s(18.68%)p0.14(2.55%)d4.22(78.77%)	0.000252791	2.220748739 Hartree
259	RY(8)C13 s(31.32%)p0.63(19.65%)d1.57(49.03%)	0.000118791	2.358687595 Hartree
260	RY(9)C13 s(58.38%)p0.17(10.02%)d0.54(31.60%)	0.000101923	3.384280754 Hartree
261	RY(10)C13 s(6.73%)p0.06(0.40%)d13.81(92.87%)	0.000009090	2.242819936 Hartree
262	RY(1)C14 s(1.33%)p71.04(94.53%)d3.11(4.14%)	0.004934332	1.048131776 Hartree
263	RY(2)C14 s(16.47%)p3.52(57.98%)d1.55(25.56%)	0.003235872	1.402302526 Hartree
264	RY(3)C14 s(21.41%)p0.14(3.09%)d3.53(75.50%)	0.001653922	1.885181353 Hartree
265	RY(4)C14 s(0.57%)p99.99(85.00%)d25.54(14.44%)	0.001328735	1.009901316 Hartree
266	RY(5)C14 s(35.94%)p0.54(19.33%)d1.24(44.73%)	0.000842097	1.812365729 Hartree
267	RY(6)C14 s(21.59%)p0.36(7.88%)d3.27(70.54%)	0.000631414	2.064085774 Hartree
268	RY(7)C14 s(0.85%)p22.74(19.30%)d94.10(79.85%)	0.000358412	1.928338805 Hartree
269	RY(8)C14 s(3.49%)p0.43(1.50%)d27.21(95.01%)	0.000183515	2.208339013 Hartree
270	RY(9)C14 s(6.06%)p1.78(10.77%)d13.74(83.17%)	0.000065730	2.175689201 Hartree
271	RY(10)C14 s(92.44%)p0.01(0.91%)d0.07(6.66%)	0.000050731	4.246451990 Hartree
272	RY(1)O15 s(0.60%)p99.99(95.16%)d7.08(4.24%)	0.002402349	1.166100741 Hartree
273	RY(2)O15 s(2.66%)p33.34(88.56%)d3.31(8.78%)	0.001543355	1.149759689 Hartree
274	RY(3)O15 s(7.03%)p12.37(86.92%)d0.86(6.06%)	0.000433592	1.683616744 Hartree
275	RY(4)O15 s(69.28%)p0.12(8.38%)d0.32(22.35%)	0.000200227	2.262546356 Hartree
276	RY(5)O15 s(21.54%)p0.13(2.89%)d3.51(75.56%)	0.000128737	2.069668108 Hartree
277	RY(6)O15 s(0.23%)p24.61(5.58%)d99.99(94.19%)	0.000059514	2.198842179 Hartree
278	RY(7)O15 s(12.73%)p0.24(3.09%)d6.61(84.18%)	0.000028169	2.379213801 Hartree
279	RY(8)O15 s(44.44%)p0.02(1.04%)d1.23(54.52%)	0.000022009	3.356835096 Hartree
280	RY(9)O15 s(18.95%)p0.19(3.58%)d4.09(77.47%)	0.000017481	2.530041920 Hartree
281	RY(10)O15 s(22.61%)p0.23(5.26%)d3.19(72.13%)	0.000011263	2.470029282 Hartree
282	RY(1)H16 s(100.00%)	0.002018470	0.769539166 Hartree
283	RY(1)O17 s(0.49%)p99.99(99.04%)d0.96(0.47%)	0.002963268	1.153450731 Hartree
284	RY(2)O17 s(51.45%)p0.82(42.00%)d0.13(6.56%)	0.000272560	1.944111261 Hartree
285	RY(3)O17 s(15.95%)p4.95(79.00%)d0.32(5.05%)	0.000181531	1.402085643 Hartree
286	RY(4)O17 s(54.20%)p0.34(18.47%)d0.50(27.32%)	0.000049765	2.500210203 Hartree
287	RY(5)O17 s(11.75%)p1.74(20.50%)d5.76(67.74%)	0.000025284	1.863984965 Hartree
288	RY(6)O17 s(15.69%)p0.96(15.09%)d4.41(69.22%)	0.000012107	2.129126158 Hartree
289	RY(7)O17 s(4.27%)p0.85(3.61%)d21.59(92.12%)	0.000006329	1.874979932 Hartree
290	RY(8)O17 s(7.68%)p1.01(7.78%)d11.00(84.54%)	0.000003513	1.965255184 Hartree
291	RY(9)O17 s(12.53%)p0.67(8.41%)d6.31(79.06%)	0.000002668	2.033813325 Hartree
292	RY(10)O17 s(26.01%)p0.27(6.93%)d2.58(67.06%)	0.000001606	2.908452928 Hartree
293	RY(1)H18 s(100.00%)	0.000823868	0.641589954 Hartree
294	RY(1)H19 s(100.00%)	0.001448415	0.656958549 Hartree
295	RY(1)H20 s(100.00%)	0.001442904	0.699826452 Hartree
296	RY(1)H21 s(100.00%)	0.001413033	0.643024433 Hartree
297	RY(1)H22 s(100.00%)	0.002274017	0.788323629 Hartree
298	RY(1)H23 s(100.00%)	0.002768098	0.662313255 Hartree
299	RY(1)N24 s(11.94%)p7.27(86.83%)d0.10(1.23%)	0.006552509	0.991807109 Hartree
300	RY(2)N24 s(15.19%)p4.83(73.40%)d0.75(11.40%)	0.001282420	1.547422086 Hartree
301	RY(3)N24 s(0.04%)p99.99(79.67%)d99.99(20.28%)	0.001064384	1.548043606 Hartree
302	RY(4)N24 s(66.27%)p0.25(16.73%)d0.26(17.00%)	0.000482917	1.993413435 Hartree
303	RY(5)N24 s(3.08%)p1.46(4.50%)d30.02(92.42%)	0.000347142	2.065602460 Hartree
304	RY(6)N24 s(0.03%)p99.48(3.05%)d99.99(96.92%)	0.000241791	1.990826460 Hartree
305	RY(7)N24 s(1.04%)p12.69(13.16%)d82.75(85.81%)	0.000079434	2.110923895 Hartree
306	RY(8)N24 s(2.80%)p5.91(16.57%)d28.76(80.63%)	0.000039267	1.881236282 Hartree
307	RY(9)N24 s(93.91%)p0.00(0.46%)d0.06(5.63%)	0.000011899	3.744105044 Hartree
308	RY(10)N24 s(5.78%)p1.01(5.86%)d15.28(88.36%)	0.000012775	2.152563857 Hartree
309	RY(1)C25 s(1.48%)p58.49(86.81%)d7.88(11.70%)	0.003227642	1.203570754 Hartree
310	RY(2)C25 s(21.68%)p2.80(60.70%)d0.81(17.62%)	0.002654288	1.162942821 Hartree
311	RY(3)C25 s(7.49%)p10.16(76.12%)d2.19(16.39%)	0.001398234	0.944020637 Hartree
312	RY(4)C25 s(2.40%)p8.53(20.51%)d32.07(77.08%)	0.000902954	1.748589536 Hartree
313	RY(5)C25 s(50.59%)p0.29(14.49%)d0.69(34.92%)	0.000327096	1.771859931 Hartree
314	RY(6)C25 s(6.79%)p1.24(8.39%)d12.50(84.82%)	0.000179436	2.115807662 Hartree
315	RY(7)C25 s(10.18%)p1.83(18.62%)d7.00(71.20%)	0.000083496	1.821072750 Hartree
316	RY(8)C25 s(2.54%)p2.31(5.86%)d36.06(91.60%)	0.000037381	2.135410632 Hartree
317	RY(9)C25 s(9.59%)p0.77(7.38%)d8.66(83.03%)	0.000020956	1.905349292 Hartree
318	RY(10)C25 s(87.22%)p0.02(1.52%)d0.13(11.25%)	0.000007962	3.996267993 Hartree
319	RY(1)C26 s(0.77%)p99.99(95.54%)d4.79(3.69%)	0.005138292	1.079961236 Hartree
320	RY(2)C26 s(6.05%)p15.19(91.83%)d0.35(2.13%)	0.003695443	0.770703471 Hartree
321	RY(3)C26 s(0.07%)p99.99(87.41%)d99.99(12.52%)	0.001196476	0.842940398 Hartree
322	RY(4)C26 s(89.50%)p0.07(5.90%)d0.05(4.60%)	0.000441326	1.727960898 Hartree
323	RY(5)C26 s(0.28%)p4.62(1.29%)d99.99(98.44%)	0.000232960	1.976391204 Hartree
324	RY(6)C26 s(4.43%)p1.07(4.75%)d20.49(90.82%)	0.000075919	2.180808439 Hartree
325	RY(7)C26 s(2.21%)p1.64(3.63%)d42.65(94.16%)	0.000061382	2.121853093 Hartree
326	RY(8)C26 s(0.49%)p18.20(8.94%)d99.99(90.57%)	0.000055381	2.023848467 Hartree
327	RY(9)C26 s(5.95%)p0.12(0.70%)d15.69(93.35%)	0.000010905	2.151988743 Hartree
328	RY(10)C26 s(90.32%)p0.00(0.24%)d0.10(9.44%)	0.000009358	4.021916961 Hartree
329	RY(1)H27 s(100.00%)	0.001363995	0.691911239 Hartree
330	RY(1)H28 s(100.00%)	0.001499461	0.700719336 Hartree
331	RY(1)H29 s(100.00%)	0.001178204	0.652785764 Hartree
332	RY(1)H30 s(100.00%)	0.003595228	0.699650011 Hartree
333	RY(1)C31 s(0.19%)p99.99(86.59%)d68.60(13.21%)	0.002658213	0.952820517 Hartree
334	RY(2)C31 s(13.17%)p3.27(43.07%)d3.32(43.76%)	0.002219504	1.448019573 Hartree
335	RY(3)C31 s(3.51%)p25.40(89.28%)d2.05(7.20%)	0.000765429	0.750920953 Hartree
336	RY(4)C31 s(46.73%)p0.24(11.04%)d0.90(42.23%)	0.000438029	1.610115313 Hartree
337	RY(5)C31 s(10.99%)p2.48(27.32%)d5.61(61.69%)	0.000033114	1.646969364 Hartree
338	RY(6)C31 s(3.29%)p2.96(9.72%)d26.47(86.99%)	0.000021401	1.918294783 Hartree
339	RY(7)C31 s(1.33%)p2.99(3.99%)d70.97(94.68%)	0.000012558	2.046056277 Hartree
340	RY(8)C31 s(38.23%)p0.61(23.16%)d1.01(38.60%)	0.000005033	1.751076196 Hartree
341	RY(9)C31 s(7.43%)p0.23(1.67%)d12.23(90.89%)	0.000003571	2.123414495 Hartree
342	RY(10)C31 s(75.07%)p0.06(4.61%)d0.27(20.33%)	0.000000824	3.616671636 Hartree
343	RY(1)H32 s(100.00%)	0.000762767	0.689154433 Hartree
344	RY(1)H33 s(100.00%)	0.000919826	0.659033328 Hartree
345	RY(1)H34 s(100.00%)	0.003524129	0.671275944 Hartree
346	RY(1)H35 s(100.00%)	0.001557716	0.682561936 Hartree
347	RY(1)H36 s(100.00%)	0.001269846	0.706513946 Hartree
348	RY(1)H37 s(100.00%)	0.000887722	0.584982515 Hartree
349	RY(1)H38 s(100.00%)	0.001077454	0.601038719 Hartree
350	RY(1)O39 s(6.33%)p14.22(90.09%)d0.57(3.58%)	0.002622015	1.121505688 Hartree
351	RY(2)O39 s(10.20%)p8.08(82.37%)d0.73(7.43%)	0.002224643	1.126623953 Hartree
352	RY(3)O39 s(13.99%)p4.95(69.23%)d1.20(16.79%)	0.000506976	1.902493225 Hartree
353	RY(4)O39 s(3.51%)p0.26(0.93%)d27.20(95.56%)	0.000202868	2.007137456 Hartree
354	RY(5)O39 s(66.14%)p0.40(26.28%)d0.11(7.58%)	0.000145893	2.235017015 Hartree
355	RY(6)O39 s(21.94%)p0.70(15.35%)d2.86(62.71%)	0.000065311	2.532331804 Hartree
356	RY(7)O39 s(28.84%)p0.12(3.34%)d2.35(67.82%)	0.000020157	2.659769164 Hartree
357	RY(8)O39 s(14.42%)p0.38(5.42%)d5.56(80.16%)	0.000011610	2.462338220 Hartree
358	RY(9)O39 s(5.87%)p0.88(5.18%)d15.16(88.95%)	0.000009976	2.077295318 Hartree
359	RY(10)O39 s(28.81%)p0.08(2.24%)d2.39(68.96%)	0.000005011	2.539472222 Hartree
360	RY(1)C40 s(21.91%)p2.45(53.74%)d1.11(24.35%)	0.002013099	1.096803385 Hartree
361	RY(2)C40 s(0.94%)p99.99(97.29%)d1.88(1.77%)	0.001698970	0.798822485 Hartree
362	RY(3)C40 s(0.03%)p14.75(0.44%)d99.99(99.54%)	0.001260760	2.022817651 Hartree
363	RY(4)C40 s(3.57%)p10.83(38.68%)d16.17(57.75%)	0.000375428	1.481100057 Hartree
364	RY(5)C40 s(3.09%)p24.95(77.03%)d6.44(19.88%)	0.000222144	0.891595794 Hartree
365	RY(6)C40 s(24.62%)p0.21(5.21%)d2.85(70.16%)	0.000056347	1.800390276 Hartree
366	RY(7)C40 s(38.11%)p0.01(0.54%)d1.61(61.35%)	0.000014798	3.024593388 Hartree
367	RY(8)C40 s(46.18%)p0.50(22.98%)d0.67(30.84%)	0.000003792	1.356693268 Hartree
368	RY(9)C40 s(53.47%)p0.02(0.92%)d0.85(45.61%)	0.000000656	3.200708038 Hartree
369	RY(10)C40 s(8.01%)p0.47(3.79%)d11.01(88.20%)	0.000001245	1.916366892 Hartree
370	RY(1)H41 s(100.00%)	0.000600175	0.620178135 Hartree
371	RY(1)H42 s(100.00%)	0.001506595	0.682004921 Hartree
372	RY(1)H43 s(100.00%)	0.001516502	0.666966656 Hartree

Natural Bond Orbitals

Display Range		- / 372
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2820	1.999996760	-10.207987917 Hartree
2	CR(1)C2	2821	1.999997335	-10.181948366 Hartree
3	CR(1)C3	2822	1.999996923	-10.235709422 Hartree
4	CR(1)C4	2823	1.999997130	-10.245556781 Hartree
5	CR(1)C5	2824	1.999997760	-10.182217522 Hartree
6	CR(1)C6	2825	1.999997836	-10.183524803 Hartree
7	CR(1)C7	2826	1.999997966	-10.187897126 Hartree
8	CR(1)C8	2827	1.999997043	-10.190439490 Hartree
9	CR(1)C9	2828	1.999996463	-10.226360714 Hartree
10	CR(1)C10	2829	1.999997110	-10.202396401 Hartree
11	CR(1)C11	2830	1.999996866	-10.206542398 Hartree
12	CR(1)C12	2831	1.999997120	-10.206771048 Hartree
13	CR(1)C13	2832	1.999996575	-10.286441794 Hartree
14	CR(1)C14	2833	1.999997053	-10.250963539 Hartree
15	CR(1)O15	2834	1.999998667	-19.178616342 Hartree
16	CR(1)O17	2835	1.999999015	-19.146306064 Hartree
17	CR(1)N24	2836	1.999999015	-14.325097886 Hartree
18	CR(1)C25	2837	1.999996899	-10.213281984 Hartree
19	CR(1)C26	2838	1.999996913	-10.188473788 Hartree
20	CR(1)C31	2839	1.999996981	-10.206148154 Hartree
21	CR(1)O39	2840	1.999998758	-19.170212505 Hartree
22	CR(1)C40	2841	1.999996680	-10.228241322 Hartree
23	LP(1)O15	2842	1.971718424	-0.507197735 Hartree
24	LP(2)O15	2843	1.882644067	-0.305194682 Hartree
25	LP(1)O17	2844	1.977151206	-0.543753364 Hartree
26	LP(2)O17	2845	1.869927569	-0.258525559 Hartree
27	LP(1)N24	2846	1.876465394	-0.239005383 Hartree
28	LP(1)O39	2847	1.963216851	-0.467805659 Hartree
29	LP(2)O39	2848	1.850816028	-0.297431708 Hartree
30	BD(1)C1-C2	2849, 2850	1.951444139	-0.516362252 Hartree
31	BD(1)C1-C10	2851, 2852	1.962736729	-0.519279515 Hartree
32	BD(1)C1-C14	2853, 2854	1.944463301	-0.523049014 Hartree
33	BD(1)C1-C26	2855, 2856	1.964196591	-0.504135233 Hartree
34	BD(1)C2-C3	2857, 2858	1.966925734	-0.581000584 Hartree
35	BD(1)C2-C7	2859, 2860	1.967028247	-0.579999179 Hartree
36	BD(2)C2-C7	2861, 2862	1.694354500	-0.238270129 Hartree
37	BD(1)C3-C4	2863, 2864	1.979404026	-0.616586720 Hartree
38	BD(2)C3-C4	2865, 2866	1.671565529	-0.257094783 Hartree
39	BD(1)C3-O15	2867, 2868	1.984769068	-0.727837572 Hartree
40	BD(1)C4-C5	2869, 2870	1.969403716	-0.580082344 Hartree
41	BD(1)C4-O39	2871, 2872	1.991430188	-0.780357415 Hartree
42	BD(1)C5-C6	2873, 2874	1.977315112	-0.573757446 Hartree
43	BD(2)C5-C6	2875, 2876	1.733962362	-0.237216306 Hartree
44	BD(1)C5-H38	2877, 2878	1.978134480	-0.471387650 Hartree
45	BD(1)C6-C7	2879, 2880	1.975173042	-0.566176001 Hartree
46	BD(1)C6-H37	2881, 2882	1.982289268	-0.474075199 Hartree
47	BD(1)C7-C8	2883, 2884	1.977284399	-0.519213893 Hartree
48	BD(1)C8-C9	2885, 2886	1.980154729	-0.507771318 Hartree
49	BD(1)C8-H35	2887, 2888	1.970504867	-0.461480189 Hartree
50	BD(1)C8-H36	2889, 2890	1.976040601	-0.461354994 Hartree
51	BD(1)C9-C10	2891, 2892	1.973870333	-0.515678075 Hartree
52	BD(1)C9-H23	2893, 2894	1.981378431	-0.473052016 Hartree
53	BD(1)C9-N24	2895, 2896	1.977697618	-0.590965652 Hartree
54	BD(1)C10-C11	2897, 2898	1.980463249	-0.522569726 Hartree
55	BD(1)C10-H22	2899, 2900	1.966348106	-0.461439841 Hartree
56	BD(1)C11-C12	2901, 2902	1.979953845	-0.516298635 Hartree
57	BD(1)C11-H20	2903, 2904	1.983860430	-0.479271189 Hartree
58	BD(1)C11-H21	2905, 2906	1.981996717	-0.476271143 Hartree
59	BD(1)C12-C13	2907, 2908	1.975168317	-0.539438072 Hartree
60	BD(1)C12-H18	2909, 2910	1.965690362	-0.481761376 Hartree
61	BD(1)C12-H19	2911, 2912	1.974140092	-0.479627049 Hartree
62	BD(1)C13-C14	2913, 2914	1.984441495	-0.584412866 Hartree
63	BD(1)C13-O17	2915, 2916	1.997079750	-0.919848350 Hartree
64	BD(2)C13-O17	2917, 2918	1.988710438	-0.381358818 Hartree
65	BD(1)C14-O15	2919, 2920	1.983283718	-0.706187285 Hartree
66	BD(1)C14-H16	2921, 2922	1.951219842	-0.486195457 Hartree
67	BD(1)N24-C25	2923, 2924	1.986102315	-0.608798666 Hartree
68	BD(1)N24-C31	2925, 2926	1.986814667	-0.611614109 Hartree
69	BD(1)C25-C26	2927, 2928	1.982680017	-0.509120586 Hartree
70	BD(1)C25-H29	2929, 2930	1.980707087	-0.469073107 Hartree
71	BD(1)C25-H30	2931, 2932	1.989592794	-0.467639759 Hartree
72	BD(1)C26-H27	2933, 2934	1.985188162	-0.460515466 Hartree
73	BD(1)C26-H28	2935, 2936	1.980343402	-0.462161246 Hartree
74	BD(1)C31-H32	2937, 2938	1.990147642	-0.477295656 Hartree
75	BD(1)C31-H33	2939, 2940	1.990075010	-0.475104478 Hartree
76	BD(1)C31-H34	2941, 2942	1.995847226	-0.472262875 Hartree
77	BD(1)O39-C40	2943, 2944	1.991490778	-0.709982740 Hartree
78	BD(1)C40-H41	2945, 2946	1.991370983	-0.487670101 Hartree
79	BD(1)C40-H42	2947, 2948	1.996156042	-0.486894481 Hartree
80	BD(1)C40-H43	2949, 2950	1.996347572	-0.488318901 Hartree
81	BD*(1)C1-C2		0.035914968	0.431960814 Hartree
82	BD*(1)C1-C10		0.032014541	0.386966538 Hartree
83	BD*(1)C1-C14		0.037103722	0.350044542 Hartree
84	BD*(1)C1-C26		0.031659643	0.362579313 Hartree
85	BD*(1)C2-C3		0.030605653	0.573654147 Hartree
86	BD*(1)C2-C7		0.029674008	0.632844313 Hartree
87	BD*(2)C2-C7		0.354526799	0.063679938 Hartree
88	BD*(1)C3-C4		0.037987060	0.571586948 Hartree
89	BD*(2)C3-C4		0.416861508	0.036240794 Hartree
90	BD*(1)C3-O15		0.026472955	0.316941036 Hartree
91	BD*(1)C4-C5		0.020933374	0.554520999 Hartree
92	BD*(1)C4-O39		0.026473755	0.383717865 Hartree
93	BD*(1)C5-C6		0.010759357	0.595233177 Hartree
94	BD*(2)C5-C6		0.332206710	0.046751581 Hartree
95	BD*(1)C5-H38		0.010778268	0.483433251 Hartree
96	BD*(1)C6-C7		0.021185073	0.583623443 Hartree
97	BD*(1)C6-H37		0.012508582	0.478360567 Hartree
98	BD*(1)C7-C8		0.022907993	0.427195972 Hartree
99	BD*(1)C8-C9		0.025535624	0.363842122 Hartree
100	BD*(1)C8-H35		0.015434769	0.443639919 Hartree
101	BD*(1)C8-H36		0.012389811	0.452213010 Hartree
102	BD*(1)C9-C10		0.028491872	0.367010860 Hartree
103	BD*(1)C9-H23		0.025507869	0.447914305 Hartree
104	BD*(1)C9-N24		0.031219687	0.336277891 Hartree
105	BD*(1)C10-C11		0.020116050	0.377847233 Hartree
106	BD*(1)C10-H22		0.020103237	0.432390919 Hartree
107	BD*(1)C11-C12		0.010938288	0.337256340 Hartree
108	BD*(1)C11-H20		0.014624355	0.442411554 Hartree
109	BD*(1)C11-H21		0.011295560	0.448423746 Hartree
110	BD*(1)C12-C13		0.074125968	0.336426209 Hartree
111	BD*(1)C12-H18		0.007567026	0.439181163 Hartree
112	BD*(1)C12-H19		0.009503978	0.442812562 Hartree
113	BD*(1)C13-C14		0.078413083	0.409824818 Hartree
114	BD*(1)C13-O17		0.014083813	0.607633680 Hartree
115	BD*(2)C13-O17		0.093612765	0.020523458 Hartree
116	BD*(1)C14-O15		0.033103583	0.266686228 Hartree
117	BD*(1)C14-H16		0.029355311	0.414787721 Hartree
118	BD*(1)N24-C25		0.020656046	0.369445808 Hartree
119	BD*(1)N24-C31		0.008852770	0.377857617 Hartree
120	BD*(1)C25-C26		0.012500663	0.372135123 Hartree
121	BD*(1)C25-H29		0.013172849	0.463893827 Hartree
122	BD*(1)C25-H30		0.036340651	0.430230275 Hartree
123	BD*(1)C26-H27		0.010516113	0.472767874 Hartree
124	BD*(1)C26-H28		0.009973183	0.456433602 Hartree
125	BD*(1)C31-H32		0.008586773	0.452860780 Hartree
126	BD*(1)C31-H33		0.009525315	0.452950939 Hartree
127	BD*(1)C31-H34		0.031036243	0.425581049 Hartree
128	BD*(1)O39-C40		0.006795021	0.294861498 Hartree
129	BD*(1)C40-H41		0.008395162	0.462995281 Hartree
130	BD*(1)C40-H42		0.017822319	0.460955228 Hartree
131	BD*(1)C40-H43		0.017244636	0.447505567 Hartree
132	RY(1)C1	2951	0.004283143	1.188362069 Hartree
133	RY(2)C1	2952	0.002821214	1.177144150 Hartree
134	RY(3)C1	2953	0.002255717	1.198973700 Hartree
135	RY(4)C1	2954	0.000928539	2.027799858 Hartree
136	RY(5)C1	2955	0.000628289	2.226877751 Hartree
137	RY(6)C1	2956	0.000421107	2.058344393 Hartree
138	RY(7)C1	2957	0.000276423	2.245502126 Hartree
139	RY(8)C1	2958	0.000211557	2.104935849 Hartree
140	RY(9)C1	2959	0.000161103	2.287971694 Hartree
141	RY(10)C1	2960	0.000022410	4.282580946 Hartree
142	RY(1)C2	2961	0.004048615	1.246374467 Hartree
143	RY(2)C2	2962	0.003646952	0.945186186 Hartree
144	RY(3)C2	2963	0.002463469	1.230599407 Hartree
145	RY(4)C2	2964	0.001668979	1.435508345 Hartree
146	RY(5)C2	2965	0.000815344	2.029271938 Hartree
147	RY(6)C2	2966	0.000247315	2.296833522 Hartree
148	RY(7)C2	2967	0.000132192	2.074243821 Hartree
149	RY(8)C2	2968	0.000098111	2.446207605 Hartree
150	RY(9)C2	2969	0.000041219	3.904160464 Hartree
151	RY(10)C2	2970	0.000031316	2.684249029 Hartree
152	RY(1)C3	2971	0.005955859	1.027271549 Hartree
153	RY(2)C3	2972	0.003943680	1.277903353 Hartree
154	RY(3)C3	2973	0.001868791	1.177701746 Hartree
155	RY(4)C3	2974	0.001583482	2.064302675 Hartree
156	RY(5)C3	2975	0.000726283	1.545653742 Hartree
157	RY(6)C3	2976	0.000535005	1.754726479 Hartree
158	RY(7)C3	2977	0.000371704	2.353105920 Hartree
159	RY(8)C3	2978	0.000265992	2.041777188 Hartree
160	RY(9)C3	2979	0.000098065	4.027305742 Hartree
161	RY(10)C3	2980	0.000019105	2.451236314 Hartree
162	RY(1)C4	2981	0.005991064	0.972054557 Hartree
163	RY(2)C4	2982	0.003844131	1.310246051 Hartree
164	RY(3)C4	2983	0.002067429	2.031694370 Hartree
165	RY(4)C4	2984	0.001457765	1.964777923 Hartree
166	RY(5)C4	2985	0.001064144	1.127280344 Hartree
167	RY(6)C4	2986	0.000563262	1.627194475 Hartree
168	RY(7)C4	2987	0.000240155	1.849446357 Hartree
169	RY(8)C4	2988	0.000139447	3.039484078 Hartree
170	RY(9)C4	2989	0.000098288	3.014033811 Hartree
171	RY(10)C4	2990	0.000006003	2.381261696 Hartree
172	RY(1)C5	2991	0.004804172	1.229730527 Hartree
173	RY(2)C5	2992	0.002527417	0.836954653 Hartree
174	RY(3)C5	2993	0.000688995	1.782454944 Hartree
175	RY(4)C5	2994	0.000618159	0.803362573 Hartree
176	RY(5)C5	2995	0.000298284	1.130886366 Hartree
177	RY(6)C5	2996	0.000102802	2.350971545 Hartree
178	RY(7)C5	2997	0.000042363	4.125363317 Hartree
179	RY(8)C5	2998	0.000030405	1.803449595 Hartree
180	RY(9)C5	2999	0.000018929	2.224012297 Hartree
181	RY(10)C5	3000	0.000002369	2.419950846 Hartree
182	RY(1)C6	3001	0.004218350	1.309438249 Hartree
183	RY(2)C6	3002	0.002415533	0.759881809 Hartree
184	RY(3)C6	3003	0.000793888	1.616929515 Hartree
185	RY(4)C6	3004	0.000481297	1.065301539 Hartree
186	RY(5)C6	3005	0.000167931	1.267888595 Hartree
187	RY(6)C6	3006	0.000074839	2.417799124 Hartree
188	RY(7)C6	3007	0.000043753	3.842895603 Hartree
189	RY(8)C6	3008	0.000010237	2.158790360 Hartree
190	RY(9)C6	3009	0.000005154	1.971999274 Hartree
191	RY(10)C6	3010	0.000003549	2.317896803 Hartree
192	RY(1)C7	3011	0.005039039	1.302375596 Hartree
193	RY(2)C7	3012	0.003808246	1.119382772 Hartree
194	RY(3)C7	3013	0.002151649	0.890290856 Hartree
195	RY(4)C7	3014	0.000693984	1.854414533 Hartree
196	RY(5)C7	3015	0.000312684	1.382592753 Hartree
197	RY(6)C7	3016	0.000183825	1.913647770 Hartree
198	RY(7)C7	3017	0.000143988	2.299099155 Hartree
199	RY(8)C7	3018	0.000070663	4.159910514 Hartree
200	RY(9)C7	3019	0.000034203	2.409558433 Hartree
201	RY(10)C7	3020	0.000013195	2.369154695 Hartree
202	RY(1)C8	3021	0.003417050	1.011107670 Hartree
203	RY(2)C8	3022	0.002181912	0.883334298 Hartree
204	RY(3)C8	3023	0.001238744	0.791825058 Hartree
205	RY(4)C8	3024	0.000565964	1.728291976 Hartree
206	RY(5)C8	3025	0.000385656	1.991558165 Hartree
207	RY(6)C8	3026	0.000099523	2.025010905 Hartree
208	RY(7)C8	3027	0.000029815	2.117464333 Hartree
209	RY(8)C8	3028	0.000019971	2.384341886 Hartree
210	RY(9)C8	3029	0.000013116	2.804079687 Hartree
211	RY(10)C8	3030	0.000009724	3.090245068 Hartree
212	RY(1)C9	3031	0.005177133	1.251045019 Hartree
213	RY(2)C9	3032	0.002403829	0.880992234 Hartree
214	RY(3)C9	3033	0.002190345	1.329052696 Hartree
215	RY(4)C9	3034	0.001138363	1.594055456 Hartree
216	RY(5)C9	3035	0.000519630	2.140658178 Hartree
217	RY(6)C9	3036	0.000290091	1.945177732 Hartree
218	RY(7)C9	3037	0.000204914	2.059753575 Hartree
219	RY(8)C9	3038	0.000133922	2.123381506 Hartree
220	RY(9)C9	3039	0.000095131	2.288317723 Hartree
221	RY(10)C9	3040	0.000014041	4.052609934 Hartree
222	RY(1)C10	3041	0.005379412	1.193415166 Hartree
223	RY(2)C10	3042	0.002247828	1.213306732 Hartree
224	RY(3)C10	3043	0.001662461	0.987090335 Hartree
225	RY(4)C10	3044	0.000608964	1.971840390 Hartree
226	RY(5)C10	3045	0.000342659	2.022394261 Hartree
227	RY(6)C10	3046	0.000276796	2.021657303 Hartree
228	RY(7)C10	3047	0.000148647	2.139722516 Hartree
229	RY(8)C10	3048	0.000089469	2.097760344 Hartree
230	RY(9)C10	3049	0.000035505	2.381962320 Hartree
231	RY(10)C10	3050	0.000014218	3.881520462 Hartree
232	RY(1)C11	3051	0.003411903	1.180015689 Hartree
233	RY(2)C11	3052	0.001524516	0.911750027 Hartree
234	RY(3)C11	3053	0.000989936	0.744169862 Hartree
235	RY(4)C11	3054	0.000433086	1.774711497 Hartree
236	RY(5)C11	3055	0.000168181	1.868148808 Hartree
237	RY(6)C11	3056	0.000096864	2.137073785 Hartree
238	RY(7)C11	3057	0.000048218	1.998870412 Hartree
239	RY(8)C11	3058	0.000035553	2.161739904 Hartree
240	RY(9)C11	3059	0.000016542	1.957114328 Hartree
241	RY(10)C11	3060	0.000002637	3.865354019 Hartree
242	RY(1)C12	3061	0.003074846	0.765942663 Hartree
243	RY(2)C12	3062	0.002489207	1.083645372 Hartree
244	RY(3)C12	3063	0.000916472	0.951917127 Hartree
245	RY(4)C12	3064	0.000518863	1.654952944 Hartree
246	RY(5)C12	3065	0.000167179	1.894052643 Hartree
247	RY(6)C12	3066	0.000115747	2.278242802 Hartree
248	RY(7)C12	3067	0.000060638	1.934719517 Hartree
249	RY(8)C12	3068	0.000024550	2.118435706 Hartree
250	RY(9)C12	3069	0.000018588	1.955279790 Hartree
251	RY(10)C12	3070	0.000005592	3.738472910 Hartree
252	RY(1)C13	3071	0.016902838	0.749356774 Hartree
253	RY(2)C13	3072	0.006093773	1.610010327 Hartree
254	RY(3)C13	3073	0.003671404	1.077533289 Hartree
255	RY(4)C13	3074	0.001671751	1.558406401 Hartree
256	RY(5)C13	3075	0.001329359	1.746909179 Hartree
257	RY(6)C13	3076	0.000318606	1.923636520 Hartree
258	RY(7)C13	3077	0.000252791	2.220748739 Hartree
259	RY(8)C13	3078	0.000118791	2.358687595 Hartree
260	RY(9)C13	3079	0.000101923	3.384280754 Hartree
261	RY(10)C13	3080	0.000009090	2.242819936 Hartree
262	RY(1)C14	3081	0.004934332	1.048131776 Hartree
263	RY(2)C14	3082	0.003235872	1.402302526 Hartree
264	RY(3)C14	3083	0.001653922	1.885181353 Hartree
265	RY(4)C14	3084	0.001328735	1.009901316 Hartree
266	RY(5)C14	3085	0.000842097	1.812365729 Hartree
267	RY(6)C14	3086	0.000631414	2.064085774 Hartree
268	RY(7)C14	3087	0.000358412	1.928338805 Hartree
269	RY(8)C14	3088	0.000183515	2.208339013 Hartree
270	RY(9)C14	3089	0.000065730	2.175689201 Hartree
271	RY(10)C14	3090	0.000050731	4.246451990 Hartree
272	RY(1)O15	3091	0.002402349	1.166100741 Hartree
273	RY(2)O15	3092	0.001543355	1.149759689 Hartree
274	RY(3)O15	3093	0.000433592	1.683616744 Hartree
275	RY(4)O15	3094	0.000200227	2.262546356 Hartree
276	RY(5)O15	3095	0.000128737	2.069668108 Hartree
277	RY(6)O15	3096	0.000059514	2.198842179 Hartree
278	RY(7)O15	3097	0.000028169	2.379213801 Hartree
279	RY(8)O15	3098	0.000022009	3.356835096 Hartree
280	RY(9)O15	3099	0.000017481	2.530041920 Hartree
281	RY(10)O15	3100	0.000011263	2.470029282 Hartree
282	RY(1)H16	3101	0.002018470	0.769539166 Hartree
283	RY(1)O17	3102	0.002963268	1.153450731 Hartree
284	RY(2)O17	3103	0.000272560	1.944111261 Hartree
285	RY(3)O17	3104	0.000181531	1.402085643 Hartree
286	RY(4)O17	3105	0.000049765	2.500210203 Hartree
287	RY(5)O17	3106	0.000025284	1.863984965 Hartree
288	RY(6)O17	3107	0.000012107	2.129126158 Hartree
289	RY(7)O17	3108	0.000006329	1.874979932 Hartree
290	RY(8)O17	3109	0.000003513	1.965255184 Hartree
291	RY(9)O17	3110	0.000002668	2.033813325 Hartree
292	RY(10)O17	3111	0.000001606	2.908452928 Hartree
293	RY(1)H18	3112	0.000823868	0.641589954 Hartree
294	RY(1)H19	3113	0.001448415	0.656958549 Hartree
295	RY(1)H20	3114	0.001442904	0.699826452 Hartree
296	RY(1)H21	3115	0.001413033	0.643024433 Hartree
297	RY(1)H22	3116	0.002274017	0.788323629 Hartree
298	RY(1)H23	3117	0.002768098	0.662313255 Hartree
299	RY(1)N24	3118	0.006552509	0.991807109 Hartree
300	RY(2)N24	3119	0.001282420	1.547422086 Hartree
301	RY(3)N24	3120	0.001064384	1.548043606 Hartree
302	RY(4)N24	3121	0.000482917	1.993413435 Hartree
303	RY(5)N24	3122	0.000347142	2.065602460 Hartree
304	RY(6)N24	3123	0.000241791	1.990826460 Hartree
305	RY(7)N24	3124	0.000079434	2.110923895 Hartree
306	RY(8)N24	3125	0.000039267	1.881236282 Hartree
307	RY(9)N24	3126	0.000011899	3.744105044 Hartree
308	RY(10)N24	3127	0.000012775	2.152563857 Hartree
309	RY(1)C25	3128	0.003227642	1.203570754 Hartree
310	RY(2)C25	3129	0.002654288	1.162942821 Hartree
311	RY(3)C25	3130	0.001398234	0.944020637 Hartree
312	RY(4)C25	3131	0.000902954	1.748589536 Hartree
313	RY(5)C25	3132	0.000327096	1.771859931 Hartree
314	RY(6)C25	3133	0.000179436	2.115807662 Hartree
315	RY(7)C25	3134	0.000083496	1.821072750 Hartree
316	RY(8)C25	3135	0.000037381	2.135410632 Hartree
317	RY(9)C25	3136	0.000020956	1.905349292 Hartree
318	RY(10)C25	3137	0.000007962	3.996267993 Hartree
319	RY(1)C26	3138	0.005138292	1.079961236 Hartree
320	RY(2)C26	3139	0.003695443	0.770703471 Hartree
321	RY(3)C26	3140	0.001196476	0.842940398 Hartree
322	RY(4)C26	3141	0.000441326	1.727960898 Hartree
323	RY(5)C26	3142	0.000232960	1.976391204 Hartree
324	RY(6)C26	3143	0.000075919	2.180808439 Hartree
325	RY(7)C26	3144	0.000061382	2.121853093 Hartree
326	RY(8)C26	3145	0.000055381	2.023848467 Hartree
327	RY(9)C26	3146	0.000010905	2.151988743 Hartree
328	RY(10)C26	3147	0.000009358	4.021916961 Hartree
329	RY(1)H27	3148	0.001363995	0.691911239 Hartree
330	RY(1)H28	3149	0.001499461	0.700719336 Hartree
331	RY(1)H29	3150	0.001178204	0.652785764 Hartree
332	RY(1)H30	3151	0.003595228	0.699650011 Hartree
333	RY(1)C31	3152	0.002658213	0.952820517 Hartree
334	RY(2)C31	3153	0.002219504	1.448019573 Hartree
335	RY(3)C31	3154	0.000765429	0.750920953 Hartree
336	RY(4)C31	3155	0.000438029	1.610115313 Hartree
337	RY(5)C31	3156	0.000033114	1.646969364 Hartree
338	RY(6)C31	3157	0.000021401	1.918294783 Hartree
339	RY(7)C31	3158	0.000012558	2.046056277 Hartree
340	RY(8)C31	3159	0.000005033	1.751076196 Hartree
341	RY(9)C31	3160	0.000003571	2.123414495 Hartree
342	RY(10)C31	3161	0.000000824	3.616671636 Hartree
343	RY(1)H32	3162	0.000762767	0.689154433 Hartree
344	RY(1)H33	3163	0.000919826	0.659033328 Hartree
345	RY(1)H34	3164	0.003524129	0.671275944 Hartree
346	RY(1)H35	3165	0.001557716	0.682561936 Hartree
347	RY(1)H36	3166	0.001269846	0.706513946 Hartree
348	RY(1)H37	3167	0.000887722	0.584982515 Hartree
349	RY(1)H38	3168	0.001077454	0.601038719 Hartree
350	RY(1)O39	3169	0.002622015	1.121505688 Hartree
351	RY(2)O39	3170	0.002224643	1.126623953 Hartree
352	RY(3)O39	3171	0.000506976	1.902493225 Hartree
353	RY(4)O39	3172	0.000202868	2.007137456 Hartree
354	RY(5)O39	3173	0.000145893	2.235017015 Hartree
355	RY(6)O39	3174	0.000065311	2.532331804 Hartree
356	RY(7)O39	3175	0.000020157	2.659769164 Hartree
357	RY(8)O39	3176	0.000011610	2.462338220 Hartree
358	RY(9)O39	3177	0.000009976	2.077295318 Hartree
359	RY(10)O39	3178	0.000005011	2.539472222 Hartree
360	RY(1)C40	3179	0.002013099	1.096803385 Hartree
361	RY(2)C40	3180	0.001698970	0.798822485 Hartree
362	RY(3)C40	3181	0.001260760	2.022817651 Hartree
363	RY(4)C40	3182	0.000375428	1.481100057 Hartree
364	RY(5)C40	3183	0.000222144	0.891595794 Hartree
365	RY(6)C40	3184	0.000056347	1.800390276 Hartree
366	RY(7)C40	3185	0.000014798	3.024593388 Hartree
367	RY(8)C40	3186	0.000003792	1.356693268 Hartree
368	RY(9)C40	3187	0.000000656	3.200708038 Hartree
369	RY(10)C40	3188	0.000001245	1.916366892 Hartree
370	RY(1)H41	3189	0.000600175	0.620178135 Hartree
371	RY(1)H42	3190	0.001506595	0.682004921 Hartree
372	RY(1)H43	3191	0.001516502	0.666966656 Hartree

Quote

IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON

WebMO Job Summary

114315: C18H21O3N hydrocodone, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote