WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₆H₁₅N₃O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-858.078094967 Hartree
Dipole Moment	4.9767 Debye
Server	default (2770153)
CPU time	411.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.3056690	0.04355242986
b	0.1238171	0.00413009389
c	0.1209100	0.00403312348

Molecular Orbitals

Display Range		- / 330
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.16904 Hartree
2	-	2	-14.41294 Hartree
3	-	2	-14.38149 Hartree
4	-	2	-14.35051 Hartree
5	-	2	-10.25588 Hartree
6	-	2	-10.25056 Hartree
7	-	2	-10.22680 Hartree
8	-	2	-10.22500 Hartree
9	-	2	-10.20994 Hartree
10	-	2	-10.20038 Hartree
11	-	2	-10.19349 Hartree
12	-	2	-10.19177 Hartree
13	-	2	-10.19136 Hartree
14	-	2	-10.19080 Hartree
15	-	2	-10.19023 Hartree
16	-	2	-10.16704 Hartree
17	-	2	-10.16626 Hartree
18	-	2	-10.16513 Hartree
19	-	2	-10.16172 Hartree
20	-	2	-10.15975 Hartree
21	-	2	-1.11565 Hartree
22	-	2	-1.05427 Hartree
23	-	2	-0.94387 Hartree
24	-	2	-0.89382 Hartree
25	-	2	-0.86439 Hartree
26	-	2	-0.82235 Hartree
27	-	2	-0.79486 Hartree
28	-	2	-0.76905 Hartree
29	-	2	-0.75329 Hartree
30	-	2	-0.74270 Hartree
31	-	2	-0.72325 Hartree
32	-	2	-0.69722 Hartree
33	-	2	-0.63754 Hartree
34	-	2	-0.62298 Hartree
35	-	2	-0.61198 Hartree
36	-	2	-0.60314 Hartree
37	-	2	-0.59652 Hartree
38	-	2	-0.58088 Hartree
39	-	2	-0.54463 Hartree
40	-	2	-0.53497 Hartree
41	-	2	-0.52111 Hartree
42	-	2	-0.49340 Hartree
43	-	2	-0.48741 Hartree
44	-	2	-0.47836 Hartree
45	-	2	-0.47358 Hartree
46	-	2	-0.45996 Hartree
47	-	2	-0.45795 Hartree
48	-	2	-0.45023 Hartree
49	-	2	-0.43439 Hartree
50	-	2	-0.43070 Hartree
51	-	2	-0.42228 Hartree
52	-	2	-0.41476 Hartree
53	-	2	-0.40766 Hartree
54	-	2	-0.40299 Hartree
55	-	2	-0.39010 Hartree
56	-	2	-0.38467 Hartree
57	-	2	-0.35846 Hartree
58	-	2	-0.35433 Hartree
59	-	2	-0.35050 Hartree
60	-	2	-0.34444 Hartree
61	-	2	-0.33653 Hartree
62	-	2	-0.31731 Hartree
63	-	2	-0.30662 Hartree
64	-	2	-0.30001 Hartree
65	-	2	-0.27287 Hartree
66	-	2	-0.26979 Hartree
67	-	2	-0.26105 Hartree
68	-	2	-0.25740 Hartree
69	-	2	-0.24205 Hartree
70	-	2	-0.21434 Hartree
71	-	0	-0.03587 Hartree
72	-	0	-0.00776 Hartree
73	-	0	-0.00229 Hartree
74	-	0	0.02564 Hartree
75	-	0	0.03144 Hartree
76	-	0	0.05733 Hartree
77	-	0	0.07470 Hartree
78	-	0	0.08615 Hartree
79	-	0	0.10290 Hartree
80	-	0	0.11269 Hartree
81	-	0	0.11624 Hartree
82	-	0	0.12466 Hartree
83	-	0	0.13300 Hartree
84	-	0	0.14324 Hartree
85	-	0	0.14956 Hartree
86	-	0	0.15204 Hartree
87	-	0	0.16806 Hartree
88	-	0	0.16951 Hartree
89	-	0	0.17696 Hartree
90	-	0	0.18187 Hartree
91	-	0	0.18670 Hartree
92	-	0	0.20413 Hartree
93	-	0	0.20562 Hartree
94	-	0	0.20937 Hartree
95	-	0	0.22005 Hartree
96	-	0	0.22625 Hartree
97	-	0	0.24732 Hartree
98	-	0	0.24796 Hartree
99	-	0	0.26722 Hartree
100	-	0	0.28470 Hartree
101	-	0	0.31704 Hartree
102	-	0	0.32816 Hartree
103	-	0	0.33185 Hartree
104	-	0	0.33817 Hartree
105	-	0	0.34269 Hartree
106	-	0	0.35483 Hartree
107	-	0	0.35542 Hartree
108	-	0	0.38519 Hartree
109	-	0	0.38894 Hartree
110	-	0	0.42588 Hartree
111	-	0	0.42889 Hartree
112	-	0	0.44966 Hartree
113	-	0	0.48002 Hartree
114	-	0	0.48911 Hartree
115	-	0	0.50910 Hartree
116	-	0	0.51070 Hartree
117	-	0	0.51750 Hartree
118	-	0	0.52819 Hartree
119	-	0	0.53440 Hartree
120	-	0	0.54642 Hartree
121	-	0	0.56216 Hartree
122	-	0	0.56507 Hartree
123	-	0	0.57429 Hartree
124	-	0	0.58137 Hartree
125	-	0	0.58601 Hartree
126	-	0	0.59224 Hartree
127	-	0	0.59618 Hartree
128	-	0	0.59779 Hartree
129	-	0	0.60530 Hartree
130	-	0	0.61079 Hartree
131	-	0	0.61315 Hartree
132	-	0	0.61621 Hartree
133	-	0	0.61961 Hartree
134	-	0	0.62480 Hartree
135	-	0	0.62891 Hartree
136	-	0	0.63205 Hartree
137	-	0	0.63435 Hartree
138	-	0	0.64221 Hartree
139	-	0	0.64389 Hartree
140	-	0	0.64989 Hartree
141	-	0	0.65543 Hartree
142	-	0	0.65949 Hartree
143	-	0	0.66858 Hartree
144	-	0	0.68332 Hartree
145	-	0	0.68639 Hartree
146	-	0	0.69605 Hartree
147	-	0	0.70952 Hartree
148	-	0	0.71844 Hartree
149	-	0	0.73321 Hartree
150	-	0	0.74796 Hartree
151	-	0	0.76589 Hartree
152	-	0	0.77756 Hartree
153	-	0	0.78597 Hartree
154	-	0	0.80111 Hartree
155	-	0	0.80837 Hartree
156	-	0	0.81224 Hartree
157	-	0	0.81434 Hartree
158	-	0	0.82311 Hartree
159	-	0	0.82802 Hartree
160	-	0	0.83624 Hartree
161	-	0	0.84128 Hartree
162	-	0	0.84515 Hartree
163	-	0	0.84919 Hartree
164	-	0	0.85430 Hartree
165	-	0	0.85796 Hartree
166	-	0	0.87170 Hartree
167	-	0	0.87336 Hartree
168	-	0	0.88887 Hartree
169	-	0	0.89650 Hartree
170	-	0	0.90255 Hartree
171	-	0	0.93113 Hartree
172	-	0	0.93521 Hartree
173	-	0	0.94809 Hartree
174	-	0	0.96053 Hartree
175	-	0	0.96594 Hartree
176	-	0	0.97157 Hartree
177	-	0	0.99432 Hartree
178	-	0	1.00519 Hartree
179	-	0	1.00937 Hartree
180	-	0	1.01555 Hartree
181	-	0	1.02330 Hartree
182	-	0	1.05412 Hartree
183	-	0	1.06911 Hartree
184	-	0	1.08206 Hartree
185	-	0	1.09846 Hartree
186	-	0	1.12621 Hartree
187	-	0	1.13126 Hartree
188	-	0	1.13872 Hartree
189	-	0	1.15142 Hartree
190	-	0	1.17389 Hartree
191	-	0	1.18282 Hartree
192	-	0	1.19112 Hartree
193	-	0	1.20098 Hartree
194	-	0	1.20878 Hartree
195	-	0	1.24052 Hartree
196	-	0	1.25165 Hartree
197	-	0	1.25851 Hartree
198	-	0	1.27013 Hartree
199	-	0	1.28578 Hartree
200	-	0	1.31996 Hartree
201	-	0	1.34108 Hartree
202	-	0	1.37784 Hartree
203	-	0	1.38780 Hartree
204	-	0	1.40313 Hartree
205	-	0	1.41713 Hartree
206	-	0	1.42646 Hartree
207	-	0	1.43683 Hartree
208	-	0	1.45352 Hartree
209	-	0	1.45866 Hartree
210	-	0	1.47647 Hartree
211	-	0	1.48837 Hartree
212	-	0	1.49213 Hartree
213	-	0	1.50133 Hartree
214	-	0	1.51118 Hartree
215	-	0	1.51569 Hartree
216	-	0	1.52190 Hartree
217	-	0	1.52801 Hartree
218	-	0	1.54073 Hartree
219	-	0	1.54392 Hartree
220	-	0	1.55406 Hartree
221	-	0	1.59398 Hartree
222	-	0	1.62041 Hartree
223	-	0	1.64656 Hartree
224	-	0	1.67277 Hartree
225	-	0	1.75480 Hartree
226	-	0	1.76422 Hartree
227	-	0	1.77220 Hartree
228	-	0	1.81064 Hartree
229	-	0	1.81993 Hartree
230	-	0	1.84209 Hartree
231	-	0	1.85219 Hartree
232	-	0	1.85847 Hartree
233	-	0	1.86420 Hartree
234	-	0	1.87361 Hartree
235	-	0	1.89380 Hartree
236	-	0	1.90592 Hartree
237	-	0	1.91949 Hartree
238	-	0	1.93326 Hartree
239	-	0	1.94484 Hartree
240	-	0	1.95994 Hartree
241	-	0	1.97626 Hartree
242	-	0	1.98718 Hartree
243	-	0	2.00361 Hartree
244	-	0	2.01174 Hartree
245	-	0	2.01994 Hartree
246	-	0	2.03158 Hartree
247	-	0	2.04408 Hartree
248	-	0	2.08751 Hartree
249	-	0	2.10822 Hartree
250	-	0	2.12550 Hartree
251	-	0	2.13228 Hartree
252	-	0	2.15689 Hartree
253	-	0	2.16502 Hartree
254	-	0	2.17255 Hartree
255	-	0	2.18120 Hartree
256	-	0	2.19176 Hartree
257	-	0	2.20305 Hartree
258	-	0	2.21473 Hartree
259	-	0	2.22222 Hartree
260	-	0	2.23551 Hartree
261	-	0	2.24540 Hartree
262	-	0	2.25999 Hartree
263	-	0	2.27514 Hartree
264	-	0	2.28485 Hartree
265	-	0	2.29332 Hartree
266	-	0	2.30292 Hartree
267	-	0	2.32115 Hartree
268	-	0	2.33767 Hartree
269	-	0	2.35308 Hartree
270	-	0	2.35733 Hartree
271	-	0	2.37058 Hartree
272	-	0	2.38183 Hartree
273	-	0	2.38724 Hartree
274	-	0	2.39294 Hartree
275	-	0	2.44621 Hartree
276	-	0	2.48162 Hartree
277	-	0	2.51363 Hartree
278	-	0	2.52146 Hartree
279	-	0	2.57126 Hartree
280	-	0	2.58383 Hartree
281	-	0	2.59258 Hartree
282	-	0	2.61585 Hartree
283	-	0	2.63355 Hartree
284	-	0	2.67768 Hartree
285	-	0	2.70364 Hartree
286	-	0	2.71220 Hartree
287	-	0	2.72039 Hartree
288	-	0	2.72805 Hartree
289	-	0	2.75032 Hartree
290	-	0	2.75724 Hartree
291	-	0	2.77828 Hartree
292	-	0	2.79039 Hartree
293	-	0	2.79989 Hartree
294	-	0	2.81683 Hartree
295	-	0	2.81844 Hartree
296	-	0	2.83413 Hartree
297	-	0	2.84494 Hartree
298	-	0	2.85961 Hartree
299	-	0	2.87052 Hartree
300	-	0	2.89057 Hartree
301	-	0	2.92460 Hartree
302	-	0	2.95732 Hartree
303	-	0	3.03106 Hartree
304	-	0	3.06652 Hartree
305	-	0	3.10573 Hartree
306	-	0	3.12992 Hartree
307	-	0	3.22447 Hartree
308	-	0	3.26869 Hartree
309	-	0	3.55192 Hartree
310	-	0	3.57823 Hartree
311	-	0	3.68770 Hartree
312	-	0	4.06418 Hartree
313	-	0	4.10357 Hartree
314	-	0	4.11959 Hartree
315	-	0	4.12054 Hartree
316	-	0	4.14357 Hartree
317	-	0	4.14735 Hartree
318	-	0	4.16544 Hartree
319	-	0	4.17682 Hartree
320	-	0	4.19623 Hartree
321	-	0	4.25676 Hartree
322	-	0	4.32674 Hartree
323	-	0	4.34918 Hartree
324	-	0	4.36191 Hartree
325	-	0	4.40247 Hartree
326	-	0	4.42879 Hartree
327	-	0	4.48824 Hartree
328	-	0	4.55469 Hartree
329	-	0	4.74400 Hartree
330	-	0	4.82855 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27118
2	N	-0.23564
3	N	-0.05048
4	N	-0.22345
5	C	0.03378
6	C	-0.04450
7	H	0.24117
8	C	-0.11871
9	O	-0.53137
10	C	0.31018
11	C	-0.28286
12	C	-0.22045
13	C	-0.25055
14	C	-0.22528
15	C	-0.26437
16	H	0.23864
17	H	0.23437
18	H	0.22969
19	H	0.23321
20	H	0.22759
21	H	0.24043
22	H	0.21850
23	C	-0.06721
24	C	-0.22561
25	C	-0.22652
26	C	-0.22622
27	C	-0.22404
28	C	-0.21412
29	H	0.23912
30	H	0.23916
31	H	0.23744
32	H	0.23778
33	H	0.23105
34	H	0.26856
35	H	0.24191

Natural Atomic Orbitals

Display Range		- / 330
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999212088	-10.119519201 Hartree
2	C1 Val(2S)	1.011552245	-0.251574635 Hartree
3	C1 Ryd(3S)	0.001826137	1.376202121 Hartree
4	C1 Ryd(4S)	0.000026443	4.275750620 Hartree
5	C1 Val(2p)	0.929806858	-0.087833596 Hartree
6	C1 Ryd(3p)	0.003847082	0.598098264 Hartree
7	C1 Val(2p)	1.240073706	-0.129194789 Hartree
8	C1 Ryd(3p)	0.006176325	0.848444571 Hartree
9	C1 Val(2p)	1.069118703	-0.105909315 Hartree
10	C1 Ryd(3p)	0.004371747	0.700964487 Hartree
11	C1 Ryd(3d)	0.000674170	2.069878589 Hartree
12	C1 Ryd(3d)	0.001356204	2.236075727 Hartree
13	C1 Ryd(3d)	0.000583108	1.984670535 Hartree
14	C1 Ryd(3d)	0.001192970	2.232541983 Hartree
15	C1 Ryd(3d)	0.001357713	2.139347527 Hartree
16	N2 Cor(1S)	1.999288077	-14.241231128 Hartree
17	N2 Val(2S)	1.243702346	-0.538926818 Hartree
18	N2 Ryd(3S)	0.001803237	1.558285322 Hartree
19	N2 Ryd(4S)	0.000028737	3.949817417 Hartree
20	N2 Val(2p)	1.245328101	-0.242913256 Hartree
21	N2 Ryd(3p)	0.003541902	1.089109476 Hartree
22	N2 Val(2p)	1.241610864	-0.241470721 Hartree
23	N2 Ryd(3p)	0.004169390	1.051124335 Hartree
24	N2 Val(2p)	1.486747007	-0.266617038 Hartree
25	N2 Ryd(3p)	0.002574122	0.858882497 Hartree
26	N2 Ryd(3d)	0.001236381	2.385708778 Hartree
27	N2 Ryd(3d)	0.001549240	2.233549101 Hartree
28	N2 Ryd(3d)	0.001413928	1.994768964 Hartree
29	N2 Ryd(3d)	0.001564192	2.324363792 Hartree
30	N2 Ryd(3d)	0.001086352	2.274194919 Hartree
31	N3 Cor(1S)	1.999649393	-14.213635010 Hartree
32	N3 Val(2S)	1.431481558	-0.529987208 Hartree
33	N3 Ryd(3S)	0.004297690	1.332093133 Hartree
34	N3 Ryd(4S)	0.000045765	3.722565616 Hartree
35	N3 Val(2p)	0.917513388	-0.100057557 Hartree
36	N3 Ryd(3p)	0.009185882	0.906594747 Hartree
37	N3 Val(2p)	1.506685638	-0.199048996 Hartree
38	N3 Ryd(3p)	0.006364781	0.771925962 Hartree
39	N3 Val(2p)	1.164502437	-0.191287032 Hartree
40	N3 Ryd(3p)	0.002713073	0.803312306 Hartree
41	N3 Ryd(3d)	0.001762788	2.646813914 Hartree
42	N3 Ryd(3d)	0.001083601	2.162135647 Hartree
43	N3 Ryd(3d)	0.002130792	2.059216577 Hartree
44	N3 Ryd(3d)	0.001948140	2.442074624 Hartree
45	N3 Ryd(3d)	0.001118699	2.405965745 Hartree
46	N4 Cor(1S)	1.999344074	-14.143462543 Hartree
47	N4 Val(2S)	1.334624328	-0.484131097 Hartree
48	N4 Ryd(3S)	0.001572712	1.731611532 Hartree
49	N4 Ryd(4S)	0.000027284	3.990742718 Hartree
50	N4 Val(2p)	1.519144346	-0.197770262 Hartree
51	N4 Ryd(3p)	0.008123913	0.990519310 Hartree
52	N4 Val(2p)	1.209897186	-0.152941828 Hartree
53	N4 Ryd(3p)	0.006893239	0.975319944 Hartree
54	N4 Val(2p)	1.124882191	-0.179195782 Hartree
55	N4 Ryd(3p)	0.000784199	0.835172955 Hartree
56	N4 Ryd(3d)	0.003960052	2.314899794 Hartree
57	N4 Ryd(3d)	0.004913097	1.774302474 Hartree
58	N4 Ryd(3d)	0.001130453	1.803102938 Hartree
59	N4 Ryd(3d)	0.004903293	2.160480283 Hartree
60	N4 Ryd(3d)	0.003245353	2.148379015 Hartree
61	C5 Cor(1S)	1.998953294	-10.053502105 Hartree
62	C5 Val(2S)	0.848959738	-0.111726380 Hartree
63	C5 Ryd(3S)	0.003925623	0.989706929 Hartree
64	C5 Ryd(4S)	0.000205345	3.909232382 Hartree
65	C5 Val(2p)	1.076013222	-0.058192910 Hartree
66	C5 Ryd(3p)	0.007731688	0.948074348 Hartree
67	C5 Val(2p)	0.975446313	-0.029437134 Hartree
68	C5 Ryd(3p)	0.007315736	0.907298544 Hartree
69	C5 Val(2p)	1.040814552	-0.108945000 Hartree
70	C5 Ryd(3p)	0.002608230	0.671246409 Hartree
71	C5 Ryd(3d)	0.001096102	2.625118059 Hartree
72	C5 Ryd(3d)	0.000887213	2.011904493 Hartree
73	C5 Ryd(3d)	0.000937625	2.182397795 Hartree
74	C5 Ryd(3d)	0.001002599	2.647870044 Hartree
75	C5 Ryd(3d)	0.000319984	2.405609721 Hartree
76	C6 Cor(1S)	1.998908105	-10.082535169 Hartree
77	C6 Val(2S)	0.937290219	-0.176468504 Hartree
78	C6 Ryd(3S)	0.001739995	1.030251452 Hartree
79	C6 Ryd(4S)	0.000112870	4.087318025 Hartree
80	C6 Val(2p)	1.083417364	-0.064432588 Hartree
81	C6 Ryd(3p)	0.003803446	0.790776073 Hartree
82	C6 Val(2p)	0.989377199	-0.048025430 Hartree
83	C6 Ryd(3p)	0.003731663	0.912487477 Hartree
84	C6 Val(2p)	1.018957487	-0.132584910 Hartree
85	C6 Ryd(3p)	0.002384569	0.606753774 Hartree
86	C6 Ryd(3d)	0.001442184	2.345197618 Hartree
87	C6 Ryd(3d)	0.000864747	1.954829921 Hartree
88	C6 Ryd(3d)	0.000870416	1.921464336 Hartree
89	C6 Ryd(3d)	0.001061090	2.438081245 Hartree
90	C6 Ryd(3d)	0.000541357	2.308291800 Hartree
91	H7 Val(1S)	0.758144553	0.054333622 Hartree
92	H7 Ryd(2S)	0.000683726	0.575333324 Hartree
93	C8 Cor(1S)	1.999184952	-10.138324384 Hartree
94	C8 Val(2S)	1.013913832	-0.250426574 Hartree
95	C8 Ryd(3S)	0.001678714	1.400106121 Hartree
96	C8 Ryd(4S)	0.000044879	4.275858245 Hartree
97	C8 Val(2p)	0.863268153	-0.074914961 Hartree
98	C8 Ryd(3p)	0.005062340	0.709922675 Hartree
99	C8 Val(2p)	1.129278804	-0.098536954 Hartree
100	C8 Ryd(3p)	0.002933346	0.673237233 Hartree
101	C8 Val(2p)	1.093273514	-0.095502431 Hartree
102	C8 Ryd(3p)	0.003417994	0.727344781 Hartree
103	C8 Ryd(3d)	0.001631059	2.240293990 Hartree
104	C8 Ryd(3d)	0.001600847	2.157922193 Hartree
105	C8 Ryd(3d)	0.000815887	2.017200934 Hartree
106	C8 Ryd(3d)	0.001026622	2.157019338 Hartree
107	C8 Ryd(3d)	0.001579936	2.154950240 Hartree
108	O9 Cor(1S)	1.999744399	-18.961726512 Hartree
109	O9 Val(2S)	1.583573728	-0.845393112 Hartree
110	O9 Ryd(3S)	0.000837317	2.146355533 Hartree
111	O9 Ryd(4S)	0.000089893	3.656885790 Hartree
112	O9 Val(2p)	1.449853576	-0.284747591 Hartree
113	O9 Ryd(3p)	0.001249812	1.416372256 Hartree
114	O9 Val(2p)	1.727871323	-0.297333440 Hartree
115	O9 Ryd(3p)	0.002050361	1.172879822 Hartree
116	O9 Val(2p)	1.758157919	-0.305975528 Hartree
117	O9 Ryd(3p)	0.002744637	1.263783460 Hartree
118	O9 Ryd(3d)	0.000674218	2.477820563 Hartree
119	O9 Ryd(3d)	0.001076812	2.401280298 Hartree
120	O9 Ryd(3d)	0.001354524	2.101361543 Hartree
121	O9 Ryd(3d)	0.000746398	2.199988015 Hartree
122	O9 Ryd(3d)	0.001346124	2.164656198 Hartree
123	C10 Cor(1S)	1.998455043	-10.075912795 Hartree
124	C10 Val(2S)	0.805163397	-0.080698746 Hartree
125	C10 Ryd(3S)	0.001258364	1.360489351 Hartree
126	C10 Ryd(4S)	0.000155635	3.786826118 Hartree
127	C10 Val(2p)	0.887889142	-0.037264845 Hartree
128	C10 Ryd(3p)	0.004654746	0.953692552 Hartree
129	C10 Val(2p)	0.900944753	-0.051130413 Hartree
130	C10 Ryd(3p)	0.003520444	0.808477116 Hartree
131	C10 Val(2p)	1.074239715	-0.018650815 Hartree
132	C10 Ryd(3p)	0.007273442	0.948985807 Hartree
133	C10 Ryd(3d)	0.001114532	2.417125496 Hartree
134	C10 Ryd(3d)	0.001322152	2.341190941 Hartree
135	C10 Ryd(3d)	0.000956359	2.291419531 Hartree
136	C10 Ryd(3d)	0.001939123	2.039189788 Hartree
137	C10 Ryd(3d)	0.000934706	2.428484989 Hartree
138	C11 Cor(1S)	1.998873266	-10.004427035 Hartree
139	C11 Val(2S)	0.928307937	-0.118489156 Hartree
140	C11 Ryd(3S)	0.000924082	1.288603517 Hartree
141	C11 Ryd(4S)	0.000096898	4.044659313 Hartree
142	C11 Val(2p)	1.118743827	-0.053578404 Hartree
143	C11 Ryd(3p)	0.003145208	0.925423185 Hartree
144	C11 Val(2p)	1.075702239	-0.060039750 Hartree
145	C11 Ryd(3p)	0.002115497	0.753421579 Hartree
146	C11 Val(2p)	1.147772757	-0.034963258 Hartree
147	C11 Ryd(3p)	0.004310724	1.066013441 Hartree
148	C11 Ryd(3d)	0.000453462	2.373881459 Hartree
149	C11 Ryd(3d)	0.000691046	2.266453554 Hartree
150	C11 Ryd(3d)	0.000600634	2.217468048 Hartree
151	C11 Ryd(3d)	0.000513968	1.969971520 Hartree
152	C11 Ryd(3d)	0.000605005	2.424207067 Hartree
153	C12 Cor(1S)	1.998924295	-10.005189393 Hartree
154	C12 Val(2S)	0.929613502	-0.114539711 Hartree
155	C12 Ryd(3S)	0.000942333	1.391063993 Hartree
156	C12 Ryd(4S)	0.000051743	3.858352817 Hartree
157	C12 Val(2p)	1.047462845	-0.033116508 Hartree
158	C12 Ryd(3p)	0.003619022	0.693656343 Hartree
159	C12 Val(2p)	1.041284562	-0.051686452 Hartree
160	C12 Ryd(3p)	0.002569027	0.719621595 Hartree
161	C12 Val(2p)	1.187231741	-0.039590156 Hartree
162	C12 Ryd(3p)	0.005767925	1.119269062 Hartree
163	C12 Ryd(3d)	0.000408893	2.448253222 Hartree
164	C12 Ryd(3d)	0.000576819	2.257515897 Hartree
165	C12 Ryd(3d)	0.000607853	2.105172288 Hartree
166	C12 Ryd(3d)	0.000619864	2.038836910 Hartree
167	C12 Ryd(3d)	0.000772412	2.283272737 Hartree
168	C13 Cor(1S)	1.998908596	-9.997743786 Hartree
169	C13 Val(2S)	0.930331898	-0.111967620 Hartree
170	C13 Ryd(3S)	0.000773306	1.426612937 Hartree
171	C13 Ryd(4S)	0.000032646	3.819880303 Hartree
172	C13 Val(2p)	1.125273587	-0.049558063 Hartree
173	C13 Ryd(3p)	0.003745319	0.931204887 Hartree
174	C13 Val(2p)	1.095876652	-0.060885118 Hartree
175	C13 Ryd(3p)	0.002903614	0.856271512 Hartree
176	C13 Val(2p)	1.084646739	-0.008859975 Hartree
177	C13 Ryd(3p)	0.005156739	0.728934440 Hartree
178	C13 Ryd(3d)	0.000655341	2.230935073 Hartree
179	C13 Ryd(3d)	0.000606033	2.316000666 Hartree
180	C13 Ryd(3d)	0.000605260	2.202337121 Hartree
181	C13 Ryd(3d)	0.000470671	1.893905006 Hartree
182	C13 Ryd(3d)	0.000565106	2.487369557 Hartree
183	C14 Cor(1S)	1.998919674	-10.004527706 Hartree
184	C14 Val(2S)	0.931481976	-0.114813231 Hartree
185	C14 Ryd(3S)	0.000814074	1.393558168 Hartree
186	C14 Ryd(4S)	0.000056497	3.844302253 Hartree
187	C14 Val(2p)	1.089703978	-0.045442750 Hartree
188	C14 Ryd(3p)	0.003628892	0.846503753 Hartree
189	C14 Val(2p)	1.043244829	-0.051549419 Hartree
190	C14 Ryd(3p)	0.002495252	0.713923567 Hartree
191	C14 Val(2p)	1.146441662	-0.026690309 Hartree
192	C14 Ryd(3p)	0.005496619	0.970836368 Hartree
193	C14 Ryd(3d)	0.000469001	2.369756779 Hartree
194	C14 Ryd(3d)	0.000741310	2.224216813 Hartree
195	C14 Ryd(3d)	0.000563919	2.182527948 Hartree
196	C14 Ryd(3d)	0.000585393	1.965277731 Hartree
197	C14 Ryd(3d)	0.000637169	2.386605273 Hartree
198	C15 Cor(1S)	1.998889690	-10.001009033 Hartree
199	C15 Val(2S)	0.932621049	-0.118041183 Hartree
200	C15 Ryd(3S)	0.001063215	1.317963025 Hartree
201	C15 Ryd(4S)	0.000082982	3.953924153 Hartree
202	C15 Val(2p)	1.069901468	-0.038512690 Hartree
203	C15 Ryd(3p)	0.003192807	0.735734966 Hartree
204	C15 Val(2p)	1.063423811	-0.053881779 Hartree
205	C15 Ryd(3p)	0.002735039	0.739140856 Hartree
206	C15 Val(2p)	1.184296000	-0.040965788 Hartree
207	C15 Ryd(3p)	0.005305537	1.156069782 Hartree
208	C15 Ryd(3d)	0.000389752	2.487163820 Hartree
209	C15 Ryd(3d)	0.000626849	2.249502173 Hartree
210	C15 Ryd(3d)	0.000676399	2.110653864 Hartree
211	C15 Ryd(3d)	0.000526697	2.035635571 Hartree
212	C15 Ryd(3d)	0.000642969	2.316848355 Hartree
213	H16 Val(1S)	0.759908445	0.095472591 Hartree
214	H16 Ryd(2S)	0.001453415	0.612503209 Hartree
215	H17 Val(1S)	0.764682287	0.093496534 Hartree
216	H17 Ryd(2S)	0.000950054	0.592499634 Hartree
217	H18 Val(1S)	0.769349940	0.093838314 Hartree
218	H18 Ryd(2S)	0.000964093	0.593081558 Hartree
219	H19 Val(1S)	0.765818552	0.091438738 Hartree
220	H19 Ryd(2S)	0.000966823	0.592611672 Hartree
221	H20 Val(1S)	0.771235735	0.084727431 Hartree
222	H20 Ryd(2S)	0.001173455	0.667183663 Hartree
223	H21 Val(1S)	0.758676308	0.055745632 Hartree
224	H21 Ryd(2S)	0.000894659	0.628716443 Hartree
225	H22 Val(1S)	0.779449681	0.047649764 Hartree
226	H22 Ryd(2S)	0.002048124	0.706448282 Hartree
227	C23 Cor(1S)	1.998857641	-10.035296436 Hartree
228	C23 Val(2S)	0.856460348	-0.115787229 Hartree
229	C23 Ryd(3S)	0.001044371	1.086258037 Hartree
230	C23 Ryd(4S)	0.000080799	4.217056261 Hartree
231	C23 Val(2p)	1.055969715	-0.067093147 Hartree
232	C23 Ryd(3p)	0.005431107	1.150296786 Hartree
233	C23 Val(2p)	1.073257636	-0.069842859 Hartree
234	C23 Ryd(3p)	0.003768323	0.877740643 Hartree
235	C23 Val(2p)	1.065564995	-0.076275165 Hartree
236	C23 Ryd(3p)	0.003803277	0.876294077 Hartree
237	C23 Ryd(3d)	0.000635389	2.330431146 Hartree
238	C23 Ryd(3d)	0.000617983	2.281429822 Hartree
239	C23 Ryd(3d)	0.000436067	2.386579316 Hartree
240	C23 Ryd(3d)	0.000676183	2.191989692 Hartree
241	C23 Ryd(3d)	0.000607047	2.088659816 Hartree
242	C24 Cor(1S)	1.998866207	-10.028436355 Hartree
243	C24 Val(2S)	0.923628883	-0.135904239 Hartree
244	C24 Ryd(3S)	0.000820527	1.381515677 Hartree
245	C24 Ryd(4S)	0.000062841	3.827029461 Hartree
246	C24 Val(2p)	1.098905665	-0.058868850 Hartree
247	C24 Ryd(3p)	0.003847019	0.834600837 Hartree
248	C24 Val(2p)	1.079970009	-0.067824979 Hartree
249	C24 Ryd(3p)	0.003328358	0.787870318 Hartree
250	C24 Val(2p)	1.109949864	-0.088110846 Hartree
251	C24 Ryd(3p)	0.003317499	0.908063047 Hartree
252	C24 Ryd(3d)	0.000537467	2.349549004 Hartree
253	C24 Ryd(3d)	0.000674913	2.205840538 Hartree
254	C24 Ryd(3d)	0.000615578	2.268646455 Hartree
255	C24 Ryd(3d)	0.000615547	2.233214457 Hartree
256	C24 Ryd(3d)	0.000469597	2.011561096 Hartree
257	C25 Cor(1S)	1.998924267	-10.029683695 Hartree
258	C25 Val(2S)	0.932397114	-0.142472266 Hartree
259	C25 Ryd(3S)	0.000875218	1.368258649 Hartree
260	C25 Ryd(4S)	0.000045152	3.818145904 Hartree
261	C25 Val(2p)	1.085292143	-0.050306984 Hartree
262	C25 Ryd(3p)	0.004589464	0.761363023 Hartree
263	C25 Val(2p)	1.130372210	-0.080045171 Hartree
264	C25 Ryd(3p)	0.004168151	0.949631764 Hartree
265	C25 Val(2p)	1.063557942	-0.072770032 Hartree
266	C25 Ryd(3p)	0.003386008	0.738203101 Hartree
267	C25 Ryd(3d)	0.000677999	2.238374105 Hartree
268	C25 Ryd(3d)	0.000492991	2.321439796 Hartree
269	C25 Ryd(3d)	0.000597269	2.237265346 Hartree
270	C25 Ryd(3d)	0.000580154	2.150386683 Hartree
271	C25 Ryd(3d)	0.000563933	2.041639618 Hartree
272	C26 Cor(1S)	1.998921512	-10.028981048 Hartree
273	C26 Val(2S)	0.935316634	-0.143133580 Hartree
274	C26 Ryd(3S)	0.000790756	1.373972056 Hartree
275	C26 Ryd(4S)	0.000041483	3.811157033 Hartree
276	C26 Val(2p)	1.168698434	-0.072011134 Hartree
277	C26 Ryd(3p)	0.004921866	1.052286842 Hartree
278	C26 Val(2p)	1.059254944	-0.060192817 Hartree
279	C26 Ryd(3p)	0.003624624	0.702086186 Hartree
280	C26 Val(2p)	1.048596225	-0.068817593 Hartree
281	C26 Ryd(3p)	0.003107459	0.692288273 Hartree
282	C26 Ryd(3d)	0.000638664	2.225534385 Hartree
283	C26 Ryd(3d)	0.000604601	2.188120476 Hartree
284	C26 Ryd(3d)	0.000422575	2.391566985 Hartree
285	C26 Ryd(3d)	0.000678449	2.123367941 Hartree
286	C26 Ryd(3d)	0.000598341	2.054713935 Hartree
287	C27 Cor(1S)	1.998929765	-10.028906504 Hartree
288	C27 Val(2S)	0.933134440	-0.141409526 Hartree
289	C27 Ryd(3S)	0.000870062	1.377148072 Hartree
290	C27 Ryd(4S)	0.000043892	3.814008081 Hartree
291	C27 Val(2p)	1.090339206	-0.050412212 Hartree
292	C27 Ryd(3p)	0.004625379	0.781741569 Hartree
293	C27 Val(2p)	1.080864588	-0.065251740 Hartree
294	C27 Ryd(3p)	0.003963014	0.781744589 Hartree
295	C27 Val(2p)	1.104917839	-0.083332960 Hartree
296	C27 Ryd(3p)	0.003417737	0.892857941 Hartree
297	C27 Ryd(3d)	0.000529162	2.338610226 Hartree
298	C27 Ryd(3d)	0.000665454	2.216548450 Hartree
299	C27 Ryd(3d)	0.000620288	2.241462415 Hartree
300	C27 Ryd(3d)	0.000611429	2.211871852 Hartree
301	C27 Ryd(3d)	0.000507708	1.987634453 Hartree
302	C28 Cor(1S)	1.998859699	-10.026000579 Hartree
303	C28 Val(2S)	0.924205074	-0.132850078 Hartree
304	C28 Ryd(3S)	0.000863433	1.360929770 Hartree
305	C28 Ryd(4S)	0.000063452	3.851834567 Hartree
306	C28 Val(2p)	1.086693994	-0.052745294 Hartree
307	C28 Ryd(3p)	0.003983011	0.808742115 Hartree
308	C28 Val(2p)	1.132934684	-0.079969612 Hartree
309	C28 Ryd(3p)	0.004090195	0.975241921 Hartree
310	C28 Val(2p)	1.056760495	-0.071128543 Hartree
311	C28 Ryd(3p)	0.002762860	0.751027087 Hartree
312	C28 Ryd(3d)	0.000681346	2.234702439 Hartree
313	C28 Ryd(3d)	0.000500340	2.339223355 Hartree
314	C28 Ryd(3d)	0.000584153	2.268990534 Hartree
315	C28 Ryd(3d)	0.000575213	2.177110734 Hartree
316	C28 Ryd(3d)	0.000562168	2.064973806 Hartree
317	H29 Val(1S)	0.759647472	0.073436608 Hartree
318	H29 Ryd(2S)	0.001232460	0.581974573 Hartree
319	H30 Val(1S)	0.759883961	0.074240027 Hartree
320	H30 Ryd(2S)	0.000960639	0.571609690 Hartree
321	H31 Val(1S)	0.761619029	0.073447077 Hartree
322	H31 Ryd(2S)	0.000941574	0.570661657 Hartree
323	H32 Val(1S)	0.761258318	0.070904861 Hartree
324	H32 Ryd(2S)	0.000965534	0.569716090 Hartree
325	H33 Val(1S)	0.767747533	0.063818228 Hartree
326	H33 Ryd(2S)	0.001204988	0.581282998 Hartree
327	H34 Val(1S)	0.729548397	0.063626383 Hartree
328	H34 Ryd(2S)	0.001893044	0.647434103 Hartree
329	H35 Val(1S)	0.756291551	0.050361983 Hartree
330	H35 Ryd(2S)	0.001800554	0.646456961 Hartree

Natural Hybrid Orbitals

Display Range		- / 330
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(23.30%)p3.29(76.55%)d0.01(0.15%)	0.749913432	-0.083148351 Hartree
2	BD(1)N2(C1) 2s(29.66%)p2.37(70.31%)d0.00(0.03%)	1.242003832	-0.339994876 Hartree
3	BD(1)C1(C23) 1s(29.06%)p2.44(70.89%)d0.00(0.05%)	0.998354740	-0.114070176 Hartree
4	BD(1)C23(C1) 23s(29.50%)p2.39(70.47%)d0.00(0.03%)	1.003480189	-0.116899786 Hartree
5	BD(1)C1(H34) 1s(23.19%)p3.31(76.75%)d0.00(0.06%)	1.261697391	-0.171463516 Hartree
6	BD(1)H34(C1) 34s(100.00%)	0.729536901	0.065875059 Hartree
7	BD(1)C1(H35) 1s(24.54%)p3.07(75.39%)d0.00(0.06%)	1.247611228	-0.176159136 Hartree
8	BD(1)H35(C1) 35s(100.00%)	0.756275559	0.052909173 Hartree
9	BD(1)N2(N3) 2s(24.00%)p3.16(75.89%)d0.00(0.11%)	1.128520235	-0.284893014 Hartree
10	BD(1)N3(N2) 3s(22.53%)p3.43(77.30%)d0.01(0.17%)	0.923229528	-0.187618142 Hartree
11	BD(1)N2(C6) 2s(30.83%)p2.24(69.12%)d0.00(0.05%)	1.232791740	-0.323179596 Hartree
12	BD(1)C6(N2) 6s(28.37%)p2.52(71.51%)d0.00(0.12%)	0.777235766	-0.031775016 Hartree
13	BD(1)N3(N4) 3s(32.49%)p2.08(67.43%)d0.00(0.08%)	0.988332652	-0.183596145 Hartree
14	BD(1)N4(N3) 4s(29.22%)p2.41(70.44%)d0.01(0.35%)	1.008752487	-0.194866249 Hartree
15	BD(2)N3(N4) 3s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.167638678	-0.191030018 Hartree
16	BD(2)N4(N3) 4s(0.08%)p99.99(99.42%)d5.90(0.50%)	1.130063531	-0.179158071 Hartree
17	BD(1)N4(C5) 4s(40.04%)p1.49(59.71%)d0.01(0.25%)	1.168598279	-0.258594313 Hartree
18	BD(1)C5(N4) 5s(29.57%)p2.38(70.37%)d0.00(0.06%)	0.848128113	0.008675620 Hartree
19	BD(1)C5(C6) 5s(36.46%)p1.74(63.50%)d0.00(0.04%)	1.013007746	-0.060624203 Hartree
20	BD(1)C6(C5) 6s(38.10%)p1.62(61.86%)d0.00(0.05%)	0.996531880	-0.040447807 Hartree
21	BD(2)C5(C6) 5s(0.02%)p99.99(99.91%)d4.78(0.07%)	1.044916281	-0.110364413 Hartree
22	BD(2)C6(C5) 6s(0.05%)p99.99(99.86%)d1.54(0.08%)	1.019736332	-0.133623588 Hartree
23	BD(1)C5(C8) 5s(33.92%)p1.95(66.06%)d0.00(0.02%)	1.040744842	-0.130245836 Hartree
24	BD(1)C8(C5) 8s(29.46%)p2.39(70.48%)d0.00(0.06%)	0.981591223	-0.101346657 Hartree
25	BD(1)C6(H7) 6s(33.46%)p1.99(66.50%)d0.00(0.04%)	1.241324468	-0.187293534 Hartree
26	BD(1)H7(C6) 7s(100.00%)	0.758141977	0.055301113 Hartree
27	BD(1)C8(O9) 8s(21.17%)p3.71(78.59%)d0.01(0.24%)	0.662810755	-0.067440730 Hartree
28	BD(1)O9(C8) 9s(29.16%)p2.43(70.78%)d0.00(0.07%)	1.347984593	-0.450043985 Hartree
29	BD(1)C8(H21) 8s(23.96%)p3.17(75.97%)d0.00(0.07%)	1.233193954	-0.156736278 Hartree
30	BD(1)H21(C8) 21s(100.00%)	0.758674006	0.056716866 Hartree
31	BD(1)C8(H22) 8s(25.45%)p2.93(74.48%)d0.00(0.07%)	1.230351290	-0.163299116 Hartree
32	BD(1)H22(C8) 22s(100.00%)	0.779423613	0.050915512 Hartree
33	BD(1)O9(C10) 9s(32.86%)p2.04(67.07%)d0.00(0.07%)	1.350842887	-0.457152646 Hartree
34	BD(1)C10(O9) 10s(24.78%)p3.03(75.03%)d0.01(0.19%)	0.674400292	-0.033331272 Hartree
35	BD(1)C10(C11) 10s(37.82%)p1.64(62.15%)d0.00(0.03%)	1.001672892	-0.026171515 Hartree
36	BD(1)C11(C10) 11s(35.88%)p1.79(64.08%)d0.00(0.04%)	1.004773252	-0.031269635 Hartree
37	BD(2)C10(C11) 10s(0.02%)p99.99(99.93%)d3.60(0.06%)	0.991597237	-0.089191134 Hartree
38	BD(2)C11(C10) 11s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.045483274	-0.084076553 Hartree
39	BD(1)C10(C15) 10s(37.18%)p1.69(62.79%)d0.00(0.03%)	1.004965432	-0.023561442 Hartree
40	BD(1)C15(C10) 15s(35.90%)p1.78(64.05%)d0.00(0.04%)	0.990625933	-0.023013281 Hartree
41	BD(1)C11(C12) 11s(37.43%)p1.67(62.53%)d0.00(0.04%)	1.004120915	-0.012478145 Hartree
42	BD(1)C12(C11) 12s(35.93%)p1.78(64.03%)d0.00(0.04%)	0.984697048	-0.005964334 Hartree
43	BD(1)C11(H20) 11s(26.65%)p2.75(73.31%)d0.00(0.04%)	1.220162833	-0.120032671 Hartree
44	BD(1)H20(C11) 20s(100.00%)	0.771233116	0.085705216 Hartree
45	BD(1)C12(C13) 12s(36.14%)p1.77(63.82%)d0.00(0.04%)	0.999205573	-0.008336010 Hartree
46	BD(1)C13(C12) 13s(36.07%)p1.77(63.89%)d0.00(0.04%)	0.995864085	-0.005627775 Hartree
47	BD(2)C12(C13) 12s(0.00%)p1.00(99.94%)d0.00(0.05%)	0.998122782	-0.078500196 Hartree
48	BD(2)C13(C12) 13s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.022645229	-0.077329345 Hartree
49	BD(1)C12(H19) 12s(27.92%)p2.58(72.03%)d0.00(0.04%)	1.228889454	-0.124221052 Hartree
50	BD(1)H19(C12) 19s(100.00%)	0.765816419	0.092311178 Hartree
51	BD(1)C13(C14) 13s(36.04%)p1.77(63.92%)d0.00(0.04%)	0.996165635	-0.005881184 Hartree
52	BD(1)C14(C13) 14s(36.12%)p1.77(63.84%)d0.00(0.04%)	0.999032373	-0.007930004 Hartree
53	BD(1)C13(H18) 13s(27.87%)p2.59(72.08%)d0.00(0.04%)	1.226964294	-0.120581437 Hartree
54	BD(1)H18(C13) 18s(100.00%)	0.769347782	0.094712709 Hartree
55	BD(1)C14(C15) 14s(35.86%)p1.79(64.10%)d0.00(0.04%)	0.988795990	-0.006709366 Hartree
56	BD(1)C15(C14) 15s(37.38%)p1.67(62.59%)d0.00(0.04%)	1.000101511	-0.010524732 Hartree
57	BD(2)C14(C15) 14s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.998544528	-0.078645888 Hartree
58	BD(2)C15(C14) 15s(0.02%)p99.99(99.93%)d2.95(0.05%)	1.032706214	-0.080134497 Hartree
59	BD(1)C14(H17) 14s(28.00%)p2.57(71.95%)d0.00(0.04%)	1.229796551	-0.123767144 Hartree
60	BD(1)H17(C14) 17s(100.00%)	0.764680129	0.094376247 Hartree
61	BD(1)C15(H16) 15s(26.69%)p2.74(73.27%)d0.00(0.04%)	1.231425077	-0.117105660 Hartree
62	BD(1)H16(C15) 16s(100.00%)	0.759904000	0.096752263 Hartree
63	BD(1)C23(C24) 23s(35.26%)p1.84(64.71%)d0.00(0.03%)	1.013754002	-0.048862698 Hartree
64	BD(1)C24(C23) 24s(36.27%)p1.76(63.69%)d0.00(0.04%)	0.982990118	-0.029714926 Hartree
65	BD(2)C23(C24) 23s(0.00%)p1.00(99.95%)d0.00(0.04%)	1.021451025	-0.106468835 Hartree
66	BD(2)C24(C23) 24s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.002343179	-0.108895420 Hartree
67	BD(1)C23(C28) 23s(35.22%)p1.84(64.74%)d0.00(0.04%)	1.015050052	-0.048737986 Hartree
68	BD(1)C28(C23) 28s(36.15%)p1.77(63.81%)d0.00(0.04%)	0.980914019	-0.026683874 Hartree
69	BD(1)C24(C25) 24s(36.43%)p1.74(63.53%)d0.00(0.04%)	1.002943899	-0.040573641 Hartree
70	BD(1)C25(C24) 25s(36.08%)p1.77(63.88%)d0.00(0.04%)	0.989948345	-0.032185191 Hartree
71	BD(1)C24(H33) 24s(27.27%)p2.66(72.68%)d0.00(0.04%)	1.228501377	-0.150802607 Hartree
72	BD(1)H33(C24) 33s(100.00%)	0.767743132	0.065060121 Hartree
73	BD(1)C25(C26) 25s(36.07%)p1.77(63.89%)d0.00(0.04%)	0.998663899	-0.036207584 Hartree
74	BD(1)C26(C25) 26s(36.04%)p1.77(63.92%)d0.00(0.04%)	0.996338710	-0.034655051 Hartree
75	BD(2)C25(C26) 25s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.994555575	-0.105334157 Hartree
76	BD(2)C26(C25) 26s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.989485811	-0.104356020 Hartree
77	BD(1)C25(H32) 25s(27.84%)p2.59(72.12%)d0.00(0.04%)	1.233958829	-0.150081235 Hartree
78	BD(1)H32(C25) 32s(100.00%)	0.761255895	0.071835832 Hartree
79	BD(1)C26(C27) 26s(36.11%)p1.77(63.85%)d0.00(0.04%)	0.997495598	-0.034831097 Hartree
80	BD(1)C27(C26) 27s(36.04%)p1.77(63.92%)d0.00(0.04%)	0.997794232	-0.035267860 Hartree
81	BD(1)C26(H31) 26s(27.84%)p2.59(72.12%)d0.00(0.04%)	1.234020556	-0.148516006 Hartree
82	BD(1)H31(C26) 31s(100.00%)	0.761616559	0.074389094 Hartree
83	BD(1)C27(C28) 27s(36.08%)p1.77(63.88%)d0.00(0.04%)	0.990928881	-0.030782735 Hartree
84	BD(1)C28(C27) 28s(36.38%)p1.75(63.58%)d0.00(0.04%)	1.001488704	-0.036750454 Hartree
85	BD(2)C27(C28) 27s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.990775362	-0.103908281 Hartree
86	BD(2)C28(C27) 28s(0.00%)p1.00(99.94%)d0.00(0.05%)	0.987144114	-0.104586384 Hartree
87	BD(1)C27(H30) 27s(27.87%)p2.59(72.09%)d0.00(0.04%)	1.235236353	-0.148522608 Hartree
88	BD(1)H30(C27) 30s(100.00%)	0.759881459	0.075188215 Hartree
89	BD(1)C28(H29) 28s(27.45%)p2.64(72.51%)d0.00(0.04%)	1.235414398	-0.148045649 Hartree
90	BD(1)H29(C28) 29s(100.00%)	0.759642969	0.074696822 Hartree
91	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999204775	-10.119198164 Hartree
92	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999271243	-14.240590229 Hartree
93	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999647734	-14.214114536 Hartree
94	CR(1)N4 s(100.00%)	1.999345089	-14.143856571 Hartree
95	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998957728	-10.053926758 Hartree
96	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998913750	-10.082960915 Hartree
97	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999185291	-10.138277434 Hartree
98	CR(1)O9 s(100.00%)	1.999744238	-18.962293873 Hartree
99	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998455192	-10.076382005 Hartree
100	CR(1)C11 s(100.00%)p0.00(0.00%)	1.998874018	-10.004977704 Hartree
101	CR(1)C12 s(100.00%)p0.00(0.00%)	1.998931180	-10.005535205 Hartree
102	CR(1)C13 s(100.00%)p0.00(0.00%)	1.998914001	-9.998171316 Hartree
103	CR(1)C14 s(100.00%)p0.00(0.00%)	1.998926158	-10.004890339 Hartree
104	CR(1)C15 s(100.00%)p0.00(0.00%)	1.998892081	-10.001392360 Hartree
105	CR(1)C23 s(100.00%)p0.00(0.00%)	1.998854538	-10.035561445 Hartree
106	CR(1)C24 s(100.00%)p0.00(0.00%)	1.998872313	-10.028880900 Hartree
107	CR(1)C25 s(100.00%)p0.00(0.00%)	1.998929693	-10.030089159 Hartree
108	CR(1)C26 s(100.00%)p0.00(0.00%)	1.998926709	-10.029408317 Hartree
109	CR(1)C27 s(100.00%)p0.00(0.00%)	1.998935184	-10.029305359 Hartree
110	CR(1)C28 s(100.00%)p0.00(0.00%)	1.998865700	-10.026435692 Hartree
111	LP(1)N2 s(15.43%)p5.48(84.50%)d0.00(0.07%)	1.620715688	-0.334591294 Hartree
112	LP(1)N3 s(45.21%)p1.21(54.74%)d0.00(0.05%)	1.957454585	-0.423322317 Hartree
113	LP(1)N4 s(30.59%)p2.26(69.19%)d0.01(0.21%)	1.905013263	-0.363130436 Hartree
114	LP(1)O9 s(37.03%)p1.70(62.91%)d0.00(0.06%)	1.961395689	-0.521141241 Hartree
115	LP(2)O9 s(0.92%)p99.99(99.00%)d0.09(0.08%)	1.864296922	-0.301551321 Hartree
116	RY*(1)C1 s(0.04%)p99.99(95.75%)d99.99(4.21%)	0.007173876	1.030622140 Hartree
117	RY*(2)C1 s(5.69%)p15.23(86.69%)d1.34(7.62%)	0.004010375	0.767197972 Hartree
118	RY*(3)C1 s(36.56%)p0.68(24.80%)d1.06(38.64%)	0.001473868	1.449619100 Hartree
119	RY*(4)C1 s(7.34%)p9.07(66.62%)d3.55(26.04%)	0.000613727	1.039972541 Hartree
120	RY*(5)C1 s(4.90%)p2.37(11.58%)d17.06(83.52%)	0.000546021	1.898497265 Hartree
121	RY*(6)C1 s(9.86%)p0.41(4.00%)d8.74(86.14%)	0.000347290	1.986638878 Hartree
122	RY*(7)C1 s(32.93%)p0.17(5.46%)d1.87(61.62%)	0.000141666	1.991720071 Hartree
123	RY*(8)C1 s(4.16%)p0.62(2.56%)d22.43(93.28%)	0.000059056	2.201588921 Hartree
124	RY*(9)C1 s(93.49%)p0.01(0.76%)d0.06(5.75%)	0.000012992	4.119642714 Hartree
125	RY*(10)C1 s(4.95%)p0.44(2.19%)d18.78(92.87%)	0.000015059	1.946482627 Hartree
126	RY*(1)N2 s(0.21%)p99.99(90.30%)d45.06(9.49%)	0.004370409	1.121029510 Hartree
127	RY*(2)N2 s(18.63%)p2.93(54.53%)d1.44(26.83%)	0.003380308	1.260327279 Hartree
128	RY*(3)N2 s(41.49%)p0.81(33.48%)d0.60(25.03%)	0.001856309	1.510282426 Hartree
129	RY*(4)N2 s(0.79%)p37.71(29.79%)d87.87(69.42%)	0.001249872	1.714557961 Hartree
130	RY*(5)N2 s(21.19%)p0.24(5.03%)d3.48(73.78%)	0.000643871	2.039448766 Hartree
131	RY*(6)N2 s(10.60%)p3.69(39.14%)d4.74(50.26%)	0.000381331	1.784861773 Hartree
132	RY*(7)N2 s(1.81%)p1.68(3.03%)d52.71(95.17%)	0.000262092	2.327146588 Hartree
133	RY*(8)N2 s(4.79%)p7.11(34.10%)d12.74(61.10%)	0.000161129	1.869524546 Hartree
134	RY*(9)N2 s(99.08%)p0.00(0.26%)d0.01(0.66%)	0.000014026	3.951581047 Hartree
135	RY*(10)N2 s(1.48%)p7.13(10.52%)d59.58(88.00%)	0.000021790	2.133134756 Hartree
136	RY*(1)N3 s(2.77%)p29.15(80.81%)d5.92(16.41%)	0.006559580	1.073756646 Hartree
137	RY*(2)N3 s(0.12%)p99.99(87.61%)d99.99(12.28%)	0.003078273	1.005341241 Hartree
138	RY*(3)N3 s(3.25%)p26.89(87.48%)d2.85(9.26%)	0.002557742	0.938900741 Hartree
139	RY*(4)N3 s(1.73%)p5.72(9.91%)d50.95(88.35%)	0.001084036	2.052982467 Hartree
140	RY*(5)N3 s(84.29%)p0.07(5.68%)d0.12(10.03%)	0.000526893	1.328168496 Hartree
141	RY*(6)N3 s(4.12%)p0.43(1.76%)d22.82(94.12%)	0.000284168	2.476490591 Hartree
142	RY*(7)N3 s(4.92%)p1.04(5.13%)d18.30(89.96%)	0.000038411	2.208157802 Hartree
143	RY*(8)N3 s(5.09%)p3.35(17.05%)d15.29(77.86%)	0.000036914	2.302702543 Hartree
144	RY*(9)N3 s(91.38%)p0.02(1.50%)d0.08(7.12%)	0.000005567	3.509123800 Hartree
145	RY*(10)N3 s(2.09%)p1.83(3.82%)d44.98(94.08%)	0.000008863	2.322739298 Hartree
146	RY*(1)N4 s(0.55%)p99.99(82.97%)d29.81(16.48%)	0.006489871	1.080793513 Hartree
147	RY*(2)N4 s(2.56%)p34.41(87.94%)d3.72(9.50%)	0.002280150	1.052245802 Hartree
148	RY*(3)N4 s(0.13%)p89.82(12.07%)d99.99(87.80%)	0.001319049	1.674608065 Hartree
149	RY*(4)N4 s(7.33%)p7.97(58.42%)d4.68(34.25%)	0.000771227	1.250847882 Hartree
150	RY*(5)N4 s(2.88%)p10.49(30.25%)d23.20(66.87%)	0.000540530	1.774257352 Hartree
151	RY*(6)N4 s(72.96%)p0.08(6.04%)d0.29(21.00%)	0.000142336	1.723501930 Hartree
152	RY*(7)N4 s(14.46%)p0.63(9.08%)d5.29(76.46%)	0.000055739	2.231639813 Hartree
153	RY*(8)N4 s(6.95%)p0.16(1.09%)d13.24(91.96%)	0.000053191	2.352845415 Hartree
154	RY*(9)N4 s(4.50%)p2.92(13.11%)d18.32(82.39%)	0.000015975	1.875011818 Hartree
155	RY*(10)N4 s(87.75%)p0.00(0.27%)d0.14(11.98%)	0.000005003	3.690883501 Hartree
156	RY*(1)C5 s(23.20%)p2.97(68.87%)d0.34(7.93%)	0.009116268	0.911790573 Hartree
157	RY*(2)C5 s(7.21%)p12.30(88.73%)d0.56(4.06%)	0.005154840	1.075568155 Hartree
158	RY*(3)C5 s(9.32%)p8.78(81.82%)d0.95(8.86%)	0.002688126	0.846426472 Hartree
159	RY*(4)C5 s(48.66%)p0.91(44.25%)d0.15(7.10%)	0.001709839	1.065233781 Hartree
160	RY*(5)C5 s(1.06%)p3.18(3.38%)d90.06(95.56%)	0.000946628	2.115529520 Hartree
161	RY*(6)C5 s(1.63%)p1.54(2.52%)d58.74(95.85%)	0.000351348	2.177868390 Hartree
162	RY*(7)C5 s(8.96%)p0.34(3.05%)d9.82(87.98%)	0.000206613	2.225897075 Hartree
163	RY*(8)C5 s(47.55%)p0.09(4.29%)d1.01(48.16%)	0.000175278	3.273044090 Hartree
164	RY*(9)C5 s(43.64%)p0.06(2.79%)d1.23(53.57%)	0.000091628	3.208449032 Hartree
165	RY*(10)C5 s(8.80%)p0.05(0.46%)d10.32(90.74%)	0.000021987	2.383333697 Hartree
166	RY*(1)C6 s(5.21%)p14.04(73.22%)d4.14(21.57%)	0.003872778	1.362781459 Hartree
167	RY*(2)C6 s(14.51%)p4.49(65.20%)d1.40(20.29%)	0.002795870	0.993650311 Hartree
168	RY*(3)C6 s(5.59%)p16.04(89.70%)d0.84(4.70%)	0.001987757	0.706841009 Hartree
169	RY*(4)C6 s(63.75%)p0.42(26.95%)d0.15(9.31%)	0.000855701	0.957611453 Hartree
170	RY*(5)C6 s(0.78%)p29.16(22.80%)d97.75(76.42%)	0.000707243	1.703655393 Hartree
171	RY*(6)C6 s(8.42%)p0.61(5.17%)d10.26(86.41%)	0.000281446	2.327584400 Hartree
172	RY*(7)C6 s(8.20%)p1.01(8.32%)d10.17(83.48%)	0.000147768	2.318592021 Hartree
173	RY*(8)C6 s(32.35%)p0.07(2.39%)d2.02(65.26%)	0.000077437	2.535504757 Hartree
174	RY*(9)C6 s(60.75%)p0.06(3.66%)d0.59(35.59%)	0.000015254	3.191496016 Hartree
175	RY*(10)C6 s(0.45%)p6.33(2.87%)d99.99(96.68%)	0.000019263	2.269789164 Hartree
176	RY*(1)H7 s(100.00%)	0.000686303	0.574365833 Hartree
177	RY*(1)C8 s(0.66%)p99.99(89.46%)d15.09(9.89%)	0.004495838	1.027371414 Hartree
178	RY*(2)C8 s(1.14%)p76.52(87.56%)d9.87(11.30%)	0.003087835	0.842010289 Hartree
179	RY*(3)C8 s(25.51%)p0.17(4.36%)d2.75(70.13%)	0.001670093	1.900876878 Hartree
180	RY*(4)C8 s(3.19%)p21.17(67.60%)d9.15(29.21%)	0.000888801	1.088089096 Hartree
181	RY*(5)C8 s(0.51%)p37.73(19.12%)d99.99(80.38%)	0.000821150	1.791732550 Hartree
182	RY*(6)C8 s(43.90%)p0.22(9.59%)d1.06(46.50%)	0.000328403	1.751789830 Hartree
183	RY*(7)C8 s(21.92%)p0.70(15.28%)d2.87(62.80%)	0.000199989	1.707365461 Hartree
184	RY*(8)C8 s(3.92%)p1.25(4.91%)d23.28(91.17%)	0.000057192	2.180092590 Hartree
185	RY*(9)C8 s(96.32%)p0.00(0.35%)d0.03(3.33%)	0.000012244	4.157116498 Hartree
186	RY*(10)C8 s(2.89%)p0.78(2.27%)d32.80(94.84%)	0.000016821	2.036806059 Hartree
187	RY*(1)O9 s(10.57%)p8.02(84.75%)d0.44(4.67%)	0.003338928	1.149926171 Hartree
188	RY*(2)O9 s(6.79%)p13.01(88.30%)d0.72(4.91%)	0.002337256	1.135563217 Hartree
189	RY*(3)O9 s(12.30%)p6.24(76.73%)d0.89(10.98%)	0.000730243	1.708987311 Hartree
190	RY*(4)O9 s(24.22%)p0.28(6.87%)d2.84(68.91%)	0.000265009	2.211281579 Hartree
191	RY*(5)O9 s(42.92%)p0.27(11.79%)d1.06(45.29%)	0.000238572	2.140104685 Hartree
192	RY*(6)O9 s(57.13%)p0.18(10.56%)d0.57(32.32%)	0.000082485	3.241019855 Hartree
193	RY*(7)O9 s(35.29%)p0.26(9.31%)d1.57(55.40%)	0.000053316	2.739114524 Hartree
194	RY*(8)O9 s(4.92%)p1.44(7.07%)d17.88(88.01%)	0.000028858	2.497618591 Hartree
195	RY*(9)O9 s(1.53%)p0.84(1.29%)d63.50(97.18%)	0.000015509	1.984160733 Hartree
196	RY*(10)O9 s(4.35%)p0.82(3.58%)d21.16(92.07%)	0.000016536	2.190613693 Hartree
197	RY*(1)C10 s(0.78%)p99.99(97.77%)d1.87(1.45%)	0.007181522	0.978350684 Hartree
198	RY*(2)C10 s(0.07%)p99.99(87.51%)d99.99(12.42%)	0.005028184	1.219935474 Hartree
199	RY*(3)C10 s(3.11%)p3.95(12.27%)d27.25(84.63%)	0.002294507	1.860264035 Hartree
200	RY*(4)C10 s(51.55%)p0.28(14.46%)d0.66(33.99%)	0.001649071	1.673057093 Hartree
201	RY*(5)C10 s(3.00%)p20.02(60.07%)d12.31(36.93%)	0.001148528	1.422729017 Hartree
202	RY*(6)C10 s(0.39%)p0.78(0.30%)d99.99(99.30%)	0.000753224	1.966329825 Hartree
203	RY*(7)C10 s(19.45%)p0.98(19.08%)d3.16(61.47%)	0.000349909	1.881614298 Hartree
204	RY*(8)C10 s(24.41%)p0.31(7.55%)d2.79(68.04%)	0.000203007	2.094970680 Hartree
205	RY*(9)C10 s(79.36%)p0.00(0.38%)d0.26(20.26%)	0.000097992	3.733057132 Hartree
206	RY*(10)C10 s(18.09%)p0.04(0.70%)d4.49(81.20%)	0.000024567	2.530553205 Hartree
207	RY*(1)C11 s(0.77%)p99.99(91.11%)d10.53(8.12%)	0.004295745	1.361263957 Hartree
208	RY*(2)C11 s(0.04%)p99.99(98.53%)d40.05(1.44%)	0.002870526	0.880674422 Hartree
209	RY*(3)C11 s(10.29%)p8.24(84.83%)d0.47(4.88%)	0.000907257	0.774189627 Hartree
210	RY*(4)C11 s(0.53%)p0.94(0.50%)d99.99(98.96%)	0.000662147	2.006892609 Hartree
211	RY*(5)C11 s(87.06%)p0.11(9.35%)d0.04(3.59%)	0.000426481	1.112788104 Hartree
212	RY*(6)C11 s(2.24%)p1.02(2.29%)d42.54(95.46%)	0.000121763	2.460872197 Hartree
213	RY*(7)C11 s(64.89%)p0.01(0.49%)d0.53(34.62%)	0.000055661	3.776572865 Hartree
214	RY*(8)C11 s(8.64%)p0.45(3.92%)d10.12(87.44%)	0.000051415	2.096437768 Hartree
215	RY*(9)C11 s(4.88%)p1.78(8.68%)d17.71(86.44%)	0.000036153	2.181904182 Hartree
216	RY*(10)C11 s(20.68%)p0.02(0.45%)d3.81(78.87%)	0.000015110	2.659844056 Hartree
217	RY*(1)C12 s(0.32%)p99.99(91.90%)d24.17(7.78%)	0.005161788	1.317104541 Hartree
218	RY*(2)C12 s(0.65%)p99.99(98.30%)d1.62(1.05%)	0.003477117	0.729954029 Hartree
219	RY*(3)C12 s(0.03%)p3.02(0.10%)d99.99(99.87%)	0.000768967	2.010631807 Hartree
220	RY*(4)C12 s(0.03%)p99.99(90.17%)d99.99(9.80%)	0.000551174	0.727544953 Hartree
221	RY*(5)C12 s(98.62%)p0.01(0.77%)d0.01(0.61%)	0.000411001	1.210325907 Hartree
222	RY*(6)C12 s(0.00%)p1.00(1.11%)d89.31(98.89%)	0.000139798	2.453264339 Hartree
223	RY*(7)C12 s(56.45%)p0.01(0.32%)d0.77(43.23%)	0.000058131	3.494949220 Hartree
224	RY*(8)C12 s(9.85%)p0.78(7.67%)d8.37(82.48%)	0.000021772	2.342142611 Hartree
225	RY*(9)C12 s(33.22%)p0.02(0.59%)d1.99(66.20%)	0.000011534	2.816413310 Hartree
226	RY*(10)C12 s(0.84%)p11.03(9.24%)d99.99(89.92%)	0.000005518	1.791118722 Hartree
227	RY*(1)C13 s(0.64%)p99.99(90.53%)d13.69(8.82%)	0.004977070	1.336012975 Hartree
228	RY*(2)C13 s(0.00%)p1.00(98.92%)d0.01(1.08%)	0.003144674	0.713969052 Hartree
229	RY*(3)C13 s(0.02%)p99.99(86.65%)d99.99(13.34%)	0.000785826	0.782236764 Hartree
230	RY*(4)C13 s(0.00%)p1.00(4.98%)d19.10(95.02%)	0.000625515	1.940786156 Hartree
231	RY*(5)C13 s(98.36%)p0.00(0.24%)d0.01(1.40%)	0.000263592	1.316473180 Hartree
232	RY*(6)C13 s(0.03%)p41.84(1.13%)d99.99(98.85%)	0.000128299	2.460745101 Hartree
233	RY*(7)C13 s(44.87%)p0.00(0.07%)d1.23(55.06%)	0.000051362	3.230387328 Hartree
234	RY*(8)C13 s(4.13%)p2.22(9.20%)d20.96(86.67%)	0.000015793	2.207053152 Hartree
235	RY*(9)C13 s(1.00%)p8.30(8.30%)d90.69(90.70%)	0.000000605	1.793895492 Hartree
236	RY*(10)C13 s(50.96%)p0.00(0.15%)d0.96(48.89%)	0.000005525	3.090468795 Hartree
237	RY*(1)C14 s(0.32%)p99.99(91.63%)d25.00(8.05%)	0.004996418	1.327342161 Hartree
238	RY*(2)C14 s(0.17%)p99.99(98.78%)d5.97(1.04%)	0.003345277	0.721595661 Hartree
239	RY*(3)C14 s(0.15%)p3.18(0.49%)d99.99(99.36%)	0.000766553	2.003308543 Hartree
240	RY*(4)C14 s(0.83%)p99.99(87.65%)d13.83(11.51%)	0.000487651	0.750450752 Hartree
241	RY*(5)C14 s(97.37%)p0.01(1.05%)d0.02(1.58%)	0.000350725	1.187384318 Hartree
242	RY*(6)C14 s(0.92%)p1.04(0.96%)d99.99(98.11%)	0.000140362	2.468492970 Hartree
243	RY*(7)C14 s(60.67%)p0.01(0.53%)d0.64(38.80%)	0.000060724	3.587558855 Hartree
244	RY*(8)C14 s(27.10%)p0.01(0.23%)d2.68(72.67%)	0.000015278	2.735194786 Hartree
245	RY*(9)C14 s(11.84%)p0.66(7.76%)d6.79(80.39%)	0.000019187	2.344923247 Hartree
246	RY*(10)C14 s(0.62%)p17.76(11.08%)d99.99(88.29%)	0.000002469	1.750176684 Hartree
247	RY*(1)C15 s(1.20%)p77.08(92.26%)d5.46(6.54%)	0.005129919	1.321398537 Hartree
248	RY*(2)C15 s(0.02%)p99.99(98.20%)d99.99(1.79%)	0.003291298	0.819822130 Hartree
249	RY*(3)C15 s(0.25%)p99.99(93.96%)d23.04(5.79%)	0.000808919	0.703291941 Hartree
250	RY*(4)C15 s(1.08%)p2.06(2.23%)d89.45(96.69%)	0.000640887	1.983488792 Hartree
251	RY*(5)C15 s(97.06%)p0.01(1.23%)d0.02(1.71%)	0.000492936	1.153237589 Hartree
252	RY*(6)C15 s(0.33%)p5.90(1.93%)d99.99(97.74%)	0.000116773	2.443759050 Hartree
253	RY*(7)C15 s(3.02%)p1.40(4.24%)d30.74(92.75%)	0.000047299	1.950761924 Hartree
254	RY*(8)C15 s(64.26%)p0.02(0.98%)d0.54(34.76%)	0.000049995	3.473522828 Hartree
255	RY*(9)C15 s(20.85%)p0.02(0.35%)d3.78(78.81%)	0.000018017	2.684963102 Hartree
256	RY*(10)C15 s(11.95%)p0.40(4.79%)d6.96(83.26%)	0.000027409	2.548150728 Hartree
257	RY*(1)H16 s(100.00%)	0.001457860	0.611223537 Hartree
258	RY*(1)H17 s(100.00%)	0.000952212	0.591619920 Hartree
259	RY*(1)H18 s(100.00%)	0.000966250	0.592207163 Hartree
260	RY*(1)H19 s(100.00%)	0.000968956	0.591739232 Hartree
261	RY*(1)H20 s(100.00%)	0.001176075	0.666205878 Hartree
262	RY*(1)H21 s(100.00%)	0.000896962	0.627745210 Hartree
263	RY*(1)H22 s(100.00%)	0.002074192	0.703182535 Hartree
264	RY*(1)C23 s(1.49%)p61.58(91.75%)d4.54(6.76%)	0.005535791	1.313829116 Hartree
265	RY*(2)C23 s(1.02%)p93.78(95.20%)d3.73(3.78%)	0.004585433	1.032591442 Hartree
266	RY*(3)C23 s(7.51%)p11.86(89.05%)d0.46(3.44%)	0.002490017	0.810511796 Hartree
267	RY*(4)C23 s(0.55%)p0.23(0.13%)d99.99(99.32%)	0.000742566	1.963192334 Hartree
268	RY*(5)C23 s(87.30%)p0.09(8.12%)d0.05(4.59%)	0.000666814	1.104334727 Hartree
269	RY*(6)C23 s(0.81%)p5.41(4.38%)d99.99(94.81%)	0.000249297	2.288575870 Hartree
270	RY*(7)C23 s(3.91%)p0.80(3.12%)d23.78(92.97%)	0.000177371	2.129760827 Hartree
271	RY*(8)C23 s(40.26%)p0.08(3.24%)d1.40(56.50%)	0.000091962	3.223124231 Hartree
272	RY*(9)C23 s(36.08%)p0.14(5.03%)d1.63(58.89%)	0.000059843	2.975920309 Hartree
273	RY*(10)C23 s(21.10%)p0.00(0.10%)d3.74(78.80%)	0.000021980	2.637130858 Hartree
274	RY*(1)C24 s(0.19%)p99.99(91.99%)d40.23(7.82%)	0.005308214	1.316508936 Hartree
275	RY*(2)C24 s(0.03%)p99.99(97.68%)d71.26(2.29%)	0.002750927	0.765157544 Hartree
276	RY*(3)C24 s(0.25%)p76.88(19.43%)d99.99(80.32%)	0.000734591	1.714963134 Hartree
277	RY*(4)C24 s(0.78%)p92.22(72.23%)d34.46(26.99%)	0.000599124	0.962786443 Hartree
278	RY*(5)C24 s(96.83%)p0.00(0.39%)d0.03(2.78%)	0.000342510	1.185461329 Hartree
279	RY*(6)C24 s(1.58%)p1.37(2.17%)d61.02(96.26%)	0.000117297	2.412257393 Hartree
280	RY*(7)C24 s(58.26%)p0.02(0.91%)d0.70(40.83%)	0.000059374	3.346226074 Hartree
281	RY*(8)C24 s(1.14%)p5.01(5.71%)d81.61(93.15%)	0.000020770	2.253175266 Hartree
282	RY*(9)C24 s(40.22%)p0.04(1.66%)d1.45(58.12%)	0.000013826	2.918199372 Hartree
283	RY*(10)C24 s(0.73%)p10.95(7.99%)d99.99(91.28%)	0.000012456	1.912877618 Hartree
284	RY*(1)C25 s(0.33%)p99.99(91.72%)d24.13(7.95%)	0.005260379	1.294602018 Hartree
285	RY*(2)C25 s(0.25%)p99.99(98.62%)d4.43(1.13%)	0.003414298	0.699176283 Hartree
286	RY*(3)C25 s(0.37%)p43.06(15.73%)d99.99(83.90%)	0.000657057	1.760090264 Hartree
287	RY*(4)C25 s(0.10%)p99.99(74.41%)d99.99(25.49%)	0.000555784	0.919980286 Hartree
288	RY*(5)C25 s(98.41%)p0.01(0.60%)d0.01(0.98%)	0.000360405	1.191447091 Hartree
289	RY*(6)C25 s(0.08%)p15.28(1.16%)d99.99(98.76%)	0.000133531	2.425047364 Hartree
290	RY*(7)C25 s(52.70%)p0.00(0.21%)d0.89(47.09%)	0.000054768	3.392937624 Hartree
291	RY*(8)C25 s(12.56%)p0.33(4.09%)d6.64(83.35%)	0.000010394	2.358562030 Hartree
292	RY*(9)C25 s(5.20%)p1.70(8.84%)d16.53(85.96%)	0.000006489	1.955028886 Hartree
293	RY*(10)C25 s(30.02%)p0.16(4.78%)d2.17(65.20%)	0.000010569	2.606455322 Hartree
294	RY*(1)C26 s(0.60%)p99.99(90.80%)d14.24(8.59%)	0.005104849	1.307899947 Hartree
295	RY*(2)C26 s(0.00%)p1.00(98.91%)d0.01(1.09%)	0.003136013	0.694400955 Hartree
296	RY*(3)C26 s(0.00%)p1.00(5.46%)d17.32(94.54%)	0.000654025	1.904282464 Hartree
297	RY*(4)C26 s(0.11%)p99.99(84.64%)d99.99(15.25%)	0.000542506	0.778648847 Hartree
298	RY*(5)C26 s(98.14%)p0.00(0.29%)d0.02(1.58%)	0.000297034	1.201607401 Hartree
299	RY*(6)C26 s(0.01%)p82.08(1.13%)d99.99(98.85%)	0.000136800	2.427583018 Hartree
300	RY*(7)C26 s(50.71%)p0.00(0.15%)d0.97(49.14%)	0.000055018	3.373180518 Hartree
301	RY*(8)C26 s(35.07%)p0.13(4.42%)d1.73(60.51%)	0.000008226	2.683278250 Hartree
302	RY*(9)C26 s(0.63%)p14.59(9.21%)d99.99(90.16%)	0.000008312	1.947657252 Hartree
303	RY*(10)C26 s(14.74%)p0.35(5.15%)d5.44(80.11%)	0.000006398	2.275185777 Hartree
304	RY*(1)C27 s(0.34%)p99.99(91.60%)d23.67(8.06%)	0.005219677	1.300472161 Hartree
305	RY*(2)C27 s(0.23%)p99.99(98.68%)d4.63(1.08%)	0.003399083	0.700542980 Hartree
306	RY*(3)C27 s(0.03%)p99.99(6.67%)d99.99(93.29%)	0.000660074	1.889078119 Hartree
307	RY*(4)C27 s(0.54%)p99.99(82.44%)d31.26(17.01%)	0.000512014	0.804609626 Hartree
308	RY*(5)C27 s(98.27%)p0.01(0.84%)d0.01(0.89%)	0.000362059	1.197934014 Hartree
309	RY*(6)C27 s(0.00%)p1.00(1.12%)d88.61(98.88%)	0.000136249	2.427453925 Hartree
310	RY*(7)C27 s(51.27%)p0.01(0.28%)d0.95(48.46%)	0.000054824	3.378229207 Hartree
311	RY*(8)C27 s(9.97%)p0.44(4.41%)d8.58(85.61%)	0.000011092	2.327826030 Hartree
312	RY*(9)C27 s(34.10%)p0.13(4.44%)d1.80(61.45%)	0.000010805	2.712601411 Hartree
313	RY*(10)C27 s(5.24%)p1.85(9.68%)d16.22(85.08%)	0.000004076	1.883354076 Hartree
314	RY*(1)C28 s(0.04%)p99.99(92.54%)d99.99(7.42%)	0.005493027	1.303962355 Hartree
315	RY*(2)C28 s(0.26%)p99.99(97.15%)d9.98(2.59%)	0.002953394	0.780313027 Hartree
316	RY*(3)C28 s(0.07%)p99.99(33.99%)d99.99(65.94%)	0.000718589	1.515682732 Hartree
317	RY*(4)C28 s(1.63%)p34.66(56.55%)d25.64(41.82%)	0.000540566	1.165903544 Hartree
318	RY*(5)C28 s(96.95%)p0.01(1.07%)d0.02(1.99%)	0.000369184	1.148865500 Hartree
319	RY*(6)C28 s(2.39%)p0.91(2.18%)d39.87(95.42%)	0.000112678	2.437590067 Hartree
320	RY*(7)C28 s(57.57%)p0.02(1.35%)d0.71(41.08%)	0.000058080	3.339467761 Hartree
321	RY*(8)C28 s(40.60%)p0.03(1.34%)d1.43(58.06%)	0.000013299	2.923341189 Hartree
322	RY*(9)C28 s(0.12%)p67.14(8.24%)d99.99(91.64%)	0.000015643	2.004244188 Hartree
323	RY*(10)C28 s(0.38%)p15.18(5.76%)d99.99(93.87%)	0.000018721	2.193213913 Hartree
324	RY*(1)H29 s(100.00%)	0.001236962	0.580714359 Hartree
325	RY*(1)H30 s(100.00%)	0.000963141	0.570661502 Hartree
326	RY*(1)H31 s(100.00%)	0.000944044	0.569719640 Hartree
327	RY*(1)H32 s(100.00%)	0.000967958	0.568785119 Hartree
328	RY*(1)H33 s(100.00%)	0.001209389	0.580041105 Hartree
329	RY*(1)H34 s(100.00%)	0.001904541	0.645185427 Hartree
330	RY*(1)H35 s(100.00%)	0.001816546	0.643909771 Hartree

Natural Bond Orbitals

Display Range		- / 330
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	8875, 8876	1.958064854	-0.764642633 Hartree
2	BD(1)C1-C23	8877, 8878	1.972397581	-0.633015075 Hartree
3	BD(1)C1-H34	8879, 8880	1.975732300	-0.512579468 Hartree
4	BD(1)C1-H35	8881, 8882	1.984857978	-0.522284084 Hartree
5	BD(1)N2-N3	8883, 8884	1.982417374	-0.811240751 Hartree
6	BD(1)N2-C6	8885, 8886	1.982145590	-0.804116675 Hartree
7	BD(1)N3-N4	8887, 8888	1.984725401	-0.946455959 Hartree
8	BD(2)N3-N4	8889, 8890	1.894301980	-0.356432662 Hartree
9	BD(1)N4-C5	8891, 8892	1.985020057	-0.901041036 Hartree
10	BD(1)C5-C6	8893, 8894	1.979039234	-0.746910987 Hartree
11	BD(2)C5-C6	8895, 8896	1.779215700	-0.283932445 Hartree
12	BD(1)C5-C8	8897, 8898	1.979365298	-0.649959521 Hartree
13	BD(1)C6-H7	8899, 8900	1.983907925	-0.555239103 Hartree
14	BD(1)C8-O9	8901, 8902	1.988815010	-0.816672278 Hartree
15	BD(1)C8-H21	8903, 8904	1.979439485	-0.510366624 Hartree
16	BD(1)C8-H22	8905, 8906	1.980813783	-0.519136987 Hartree
17	BD(1)O9-C10	8907, 8908	1.989521483	-0.867379137 Hartree
18	BD(1)C10-C11	8909, 8910	1.974394212	-0.712818833 Hartree
19	BD(2)C10-C11	8911, 8912	1.652521813	-0.241706978 Hartree
20	BD(1)C10-C15	8913, 8914	1.969703131	-0.707055699 Hartree
21	BD(1)C11-C12	8915, 8916	1.970185961	-0.703938974 Hartree
22	BD(1)C11-H20	8917, 8918	1.973380133	-0.492140119 Hartree
23	BD(1)C12-C13	8919, 8920	1.975011410	-0.700674216 Hartree
24	BD(2)C12-C13	8921, 8922	1.674322366	-0.233478104 Hartree
25	BD(1)C12-H19	8923, 8924	1.978440129	-0.490608418 Hartree
26	BD(1)C13-C14	8925, 8926	1.975025342	-0.700643206 Hartree
27	BD(1)C13-H18	8927, 8928	1.979160555	-0.488024215 Hartree
28	BD(1)C14-C15	8929, 8930	1.971448103	-0.703645600 Hartree
29	BD(2)C14-C15	8931, 8932	1.692228150	-0.235574286 Hartree
30	BD(1)C14-H17	8933, 8934	1.978227356	-0.490709054 Hartree
31	BD(1)C15-H16	8935, 8936	1.974571476	-0.481633055 Hartree
32	BD(1)C23-C24	8937, 8938	1.969673662	-0.730169571 Hartree
33	BD(2)C23-C24	8939, 8940	1.670029357	-0.264262292 Hartree
34	BD(1)C23-C28	8941, 8942	1.968756224	-0.728525069 Hartree
35	BD(1)C24-C25	8943, 8944	1.974043505	-0.729219397 Hartree
36	BD(1)C24-H33	8945, 8946	1.978305330	-0.516871434 Hartree
37	BD(1)C25-C26	8947, 8948	1.975155158	-0.728165181 Hartree
38	BD(2)C25-C26	8949, 8950	1.660497175	-0.260423425 Hartree
39	BD(1)C25-H32	8951, 8952	1.978851518	-0.514192707 Hartree
40	BD(1)C26-C27	8953, 8954	1.975384032	-0.728388986 Hartree
41	BD(1)C26-H31	8955, 8956	1.978916419	-0.513772714 Hartree
42	BD(1)C27-C28	8957, 8958	1.973889175	-0.727526771 Hartree
43	BD(2)C27-C28	8959, 8960	1.662133895	-0.260234465 Hartree
44	BD(1)C27-H30	8961, 8962	1.978743673	-0.512873647 Hartree
45	BD(1)C28-H29	8963, 8964	1.977784462	-0.511754448 Hartree
46	CR(1)C1	8965	1.999204775	-10.119198164 Hartree
47	CR(1)N2	8966	1.999271243	-14.240590229 Hartree
48	CR(1)N3	8967	1.999647734	-14.214114536 Hartree
49	CR(1)N4	8968	1.999345089	-14.143856571 Hartree
50	CR(1)C5	8969	1.998957728	-10.053926758 Hartree
51	CR(1)C6	8970	1.998913750	-10.082960915 Hartree
52	CR(1)C8	8971	1.999185291	-10.138277434 Hartree
53	CR(1)O9	8972	1.999744238	-18.962293873 Hartree
54	CR(1)C10	8973	1.998455192	-10.076382005 Hartree
55	CR(1)C11	8974	1.998874018	-10.004977704 Hartree
56	CR(1)C12	8975	1.998931180	-10.005535205 Hartree
57	CR(1)C13	8976	1.998914001	-9.998171316 Hartree
58	CR(1)C14	8977	1.998926158	-10.004890339 Hartree
59	CR(1)C15	8978	1.998892081	-10.001392360 Hartree
60	CR(1)C23	8979	1.998854538	-10.035561445 Hartree
61	CR(1)C24	8980	1.998872313	-10.028880900 Hartree
62	CR(1)C25	8981	1.998929693	-10.030089159 Hartree
63	CR(1)C26	8982	1.998926709	-10.029408317 Hartree
64	CR(1)C27	8983	1.998935184	-10.029305359 Hartree
65	CR(1)C28	8984	1.998865700	-10.026435692 Hartree
66	LP(1)N2	8985	1.620715687	-0.334591294 Hartree
67	LP(1)N3	8986	1.957454585	-0.423322317 Hartree
68	LP(1)N4	8987	1.905013263	-0.363130436 Hartree
69	LP(1)O9	8988	1.961395688	-0.521141240 Hartree
70	LP(2)O9	8989	1.864296921	-0.301551321 Hartree
71	RY*(1)C1	8990	0.007173876	1.030622140 Hartree
72	RY*(2)C1	8991	0.004010375	0.767197972 Hartree
73	RY*(3)C1	8992	0.001473868	1.449619100 Hartree
74	RY*(4)C1	8993	0.000613727	1.039972541 Hartree
75	RY*(5)C1	8994	0.000546021	1.898497265 Hartree
76	RY*(6)C1	8995	0.000347290	1.986638878 Hartree
77	RY*(7)C1	8996	0.000141666	1.991720071 Hartree
78	RY*(8)C1	8997	0.000059056	2.201588921 Hartree
79	RY*(9)C1	8998	0.000012992	4.119642714 Hartree
80	RY*(10)C1	8999	0.000015059	1.946482627 Hartree
81	RY*(1)N2	9000	0.004370409	1.121029510 Hartree
82	RY*(2)N2	9001	0.003380308	1.260327279 Hartree
83	RY*(3)N2	9002	0.001856309	1.510282426 Hartree
84	RY*(4)N2	9003	0.001249872	1.714557961 Hartree
85	RY*(5)N2	9004	0.000643871	2.039448766 Hartree
86	RY*(6)N2	9005	0.000381331	1.784861773 Hartree
87	RY*(7)N2	9006	0.000262092	2.327146588 Hartree
88	RY*(8)N2	9007	0.000161129	1.869524546 Hartree
89	RY*(9)N2	9008	0.000014026	3.951581047 Hartree
90	RY*(10)N2	9009	0.000021790	2.133134756 Hartree
91	RY*(1)N3	9010	0.006559580	1.073756646 Hartree
92	RY*(2)N3	9011	0.003078273	1.005341241 Hartree
93	RY*(3)N3	9012	0.002557742	0.938900741 Hartree
94	RY*(4)N3	9013	0.001084036	2.052982467 Hartree
95	RY*(5)N3	9014	0.000526893	1.328168496 Hartree
96	RY*(6)N3	9015	0.000284168	2.476490591 Hartree
97	RY*(7)N3	9016	0.000038411	2.208157802 Hartree
98	RY*(8)N3	9017	0.000036914	2.302702543 Hartree
99	RY*(9)N3	9018	0.000005567	3.509123800 Hartree
100	RY*(10)N3	9019	0.000008863	2.322739298 Hartree
101	RY*(1)N4	9020	0.006489871	1.080793513 Hartree
102	RY*(2)N4	9021	0.002280150	1.052245802 Hartree
103	RY*(3)N4	9022	0.001319049	1.674608065 Hartree
104	RY*(4)N4	9023	0.000771227	1.250847882 Hartree
105	RY*(5)N4	9024	0.000540530	1.774257352 Hartree
106	RY*(6)N4	9025	0.000142336	1.723501930 Hartree
107	RY*(7)N4	9026	0.000055739	2.231639813 Hartree
108	RY*(8)N4	9027	0.000053191	2.352845415 Hartree
109	RY*(9)N4	9028	0.000015975	1.875011818 Hartree
110	RY*(10)N4	9029	0.000005003	3.690883501 Hartree
111	RY*(1)C5	9030	0.009116268	0.911790573 Hartree
112	RY*(2)C5	9031	0.005154840	1.075568155 Hartree
113	RY*(3)C5	9032	0.002688126	0.846426472 Hartree
114	RY*(4)C5	9033	0.001709839	1.065233781 Hartree
115	RY*(5)C5	9034	0.000946628	2.115529520 Hartree
116	RY*(6)C5	9035	0.000351348	2.177868390 Hartree
117	RY*(7)C5	9036	0.000206613	2.225897075 Hartree
118	RY*(8)C5	9037	0.000175278	3.273044090 Hartree
119	RY*(9)C5	9038	0.000091628	3.208449032 Hartree
120	RY*(10)C5	9039	0.000021987	2.383333697 Hartree
121	RY*(1)C6	9040	0.003872778	1.362781459 Hartree
122	RY*(2)C6	9041	0.002795870	0.993650311 Hartree
123	RY*(3)C6	9042	0.001987757	0.706841009 Hartree
124	RY*(4)C6	9043	0.000855701	0.957611453 Hartree
125	RY*(5)C6	9044	0.000707243	1.703655393 Hartree
126	RY*(6)C6	9045	0.000281446	2.327584400 Hartree
127	RY*(7)C6	9046	0.000147768	2.318592021 Hartree
128	RY*(8)C6	9047	0.000077437	2.535504757 Hartree
129	RY*(9)C6	9048	0.000015254	3.191496016 Hartree
130	RY*(10)C6	9049	0.000019263	2.269789164 Hartree
131	RY*(1)H7	9050	0.000686303	0.574365833 Hartree
132	RY*(1)C8	9051	0.004495838	1.027371414 Hartree
133	RY*(2)C8	9052	0.003087835	0.842010289 Hartree
134	RY*(3)C8	9053	0.001670093	1.900876878 Hartree
135	RY*(4)C8	9054	0.000888801	1.088089096 Hartree
136	RY*(5)C8	9055	0.000821150	1.791732550 Hartree
137	RY*(6)C8	9056	0.000328403	1.751789830 Hartree
138	RY*(7)C8	9057	0.000199989	1.707365461 Hartree
139	RY*(8)C8	9058	0.000057192	2.180092590 Hartree
140	RY*(9)C8	9059	0.000012244	4.157116498 Hartree
141	RY*(10)C8	9060	0.000016821	2.036806059 Hartree
142	RY*(1)O9	9061	0.003338928	1.149926171 Hartree
143	RY*(2)O9	9062	0.002337256	1.135563217 Hartree
144	RY*(3)O9	9063	0.000730243	1.708987311 Hartree
145	RY*(4)O9	9064	0.000265009	2.211281579 Hartree
146	RY*(5)O9	9065	0.000238572	2.140104685 Hartree
147	RY*(6)O9	9066	0.000082485	3.241019855 Hartree
148	RY*(7)O9	9067	0.000053316	2.739114524 Hartree
149	RY*(8)O9	9068	0.000028858	2.497618591 Hartree
150	RY*(9)O9	9069	0.000015509	1.984160733 Hartree
151	RY*(10)O9	9070	0.000016536	2.190613693 Hartree
152	RY*(1)C10	9071	0.007181522	0.978350684 Hartree
153	RY*(2)C10	9072	0.005028184	1.219935474 Hartree
154	RY*(3)C10	9073	0.002294507	1.860264035 Hartree
155	RY*(4)C10	9074	0.001649071	1.673057093 Hartree
156	RY*(5)C10	9075	0.001148528	1.422729017 Hartree
157	RY*(6)C10	9076	0.000753224	1.966329825 Hartree
158	RY*(7)C10	9077	0.000349909	1.881614298 Hartree
159	RY*(8)C10	9078	0.000203007	2.094970680 Hartree
160	RY*(9)C10	9079	0.000097992	3.733057132 Hartree
161	RY*(10)C10	9080	0.000024567	2.530553205 Hartree
162	RY*(1)C11	9081	0.004295745	1.361263957 Hartree
163	RY*(2)C11	9082	0.002870526	0.880674422 Hartree
164	RY*(3)C11	9083	0.000907257	0.774189627 Hartree
165	RY*(4)C11	9084	0.000662147	2.006892609 Hartree
166	RY*(5)C11	9085	0.000426481	1.112788104 Hartree
167	RY*(6)C11	9086	0.000121763	2.460872197 Hartree
168	RY*(7)C11	9087	0.000055661	3.776572865 Hartree
169	RY*(8)C11	9088	0.000051415	2.096437768 Hartree
170	RY*(9)C11	9089	0.000036153	2.181904182 Hartree
171	RY*(10)C11	9090	0.000015110	2.659844056 Hartree
172	RY*(1)C12	9091	0.005161788	1.317104541 Hartree
173	RY*(2)C12	9092	0.003477117	0.729954029 Hartree
174	RY*(3)C12	9093	0.000768967	2.010631807 Hartree
175	RY*(4)C12	9094	0.000551174	0.727544953 Hartree
176	RY*(5)C12	9095	0.000411001	1.210325907 Hartree
177	RY*(6)C12	9096	0.000139798	2.453264339 Hartree
178	RY*(7)C12	9097	0.000058131	3.494949220 Hartree
179	RY*(8)C12	9098	0.000021772	2.342142611 Hartree
180	RY*(9)C12	9099	0.000011534	2.816413310 Hartree
181	RY*(10)C12	9100	0.000005518	1.791118722 Hartree
182	RY*(1)C13	9101	0.004977070	1.336012975 Hartree
183	RY*(2)C13	9102	0.003144674	0.713969052 Hartree
184	RY*(3)C13	9103	0.000785826	0.782236764 Hartree
185	RY*(4)C13	9104	0.000625515	1.940786156 Hartree
186	RY*(5)C13	9105	0.000263592	1.316473180 Hartree
187	RY*(6)C13	9106	0.000128299	2.460745101 Hartree
188	RY*(7)C13	9107	0.000051362	3.230387328 Hartree
189	RY*(8)C13	9108	0.000015793	2.207053152 Hartree
190	RY*(9)C13	9109	0.000000605	1.793895492 Hartree
191	RY*(10)C13	9110	0.000005525	3.090468795 Hartree
192	RY*(1)C14	9111	0.004996418	1.327342161 Hartree
193	RY*(2)C14	9112	0.003345277	0.721595661 Hartree
194	RY*(3)C14	9113	0.000766553	2.003308543 Hartree
195	RY*(4)C14	9114	0.000487651	0.750450752 Hartree
196	RY*(5)C14	9115	0.000350725	1.187384318 Hartree
197	RY*(6)C14	9116	0.000140362	2.468492970 Hartree
198	RY*(7)C14	9117	0.000060724	3.587558855 Hartree
199	RY*(8)C14	9118	0.000015278	2.735194786 Hartree
200	RY*(9)C14	9119	0.000019187	2.344923247 Hartree
201	RY*(10)C14	9120	0.000002469	1.750176684 Hartree
202	RY*(1)C15	9121	0.005129919	1.321398537 Hartree
203	RY*(2)C15	9122	0.003291298	0.819822130 Hartree
204	RY*(3)C15	9123	0.000808919	0.703291941 Hartree
205	RY*(4)C15	9124	0.000640887	1.983488792 Hartree
206	RY*(5)C15	9125	0.000492936	1.153237589 Hartree
207	RY*(6)C15	9126	0.000116773	2.443759050 Hartree
208	RY*(7)C15	9127	0.000047299	1.950761924 Hartree
209	RY*(8)C15	9128	0.000049995	3.473522828 Hartree
210	RY*(9)C15	9129	0.000018017	2.684963102 Hartree
211	RY*(10)C15	9130	0.000027409	2.548150728 Hartree
212	RY*(1)H16	9131	0.001457860	0.611223537 Hartree
213	RY*(1)H17	9132	0.000952212	0.591619920 Hartree
214	RY*(1)H18	9133	0.000966250	0.592207163 Hartree
215	RY*(1)H19	9134	0.000968956	0.591739232 Hartree
216	RY*(1)H20	9135	0.001176075	0.666205878 Hartree
217	RY*(1)H21	9136	0.000896962	0.627745210 Hartree
218	RY*(1)H22	9137	0.002074192	0.703182535 Hartree
219	RY*(1)C23	9138	0.005535791	1.313829116 Hartree
220	RY*(2)C23	9139	0.004585433	1.032591442 Hartree
221	RY*(3)C23	9140	0.002490017	0.810511796 Hartree
222	RY*(4)C23	9141	0.000742566	1.963192334 Hartree
223	RY*(5)C23	9142	0.000666814	1.104334727 Hartree
224	RY*(6)C23	9143	0.000249297	2.288575870 Hartree
225	RY*(7)C23	9144	0.000177371	2.129760827 Hartree
226	RY*(8)C23	9145	0.000091962	3.223124231 Hartree
227	RY*(9)C23	9146	0.000059843	2.975920309 Hartree
228	RY*(10)C23	9147	0.000021980	2.637130858 Hartree
229	RY*(1)C24	9148	0.005308214	1.316508936 Hartree
230	RY*(2)C24	9149	0.002750927	0.765157544 Hartree
231	RY*(3)C24	9150	0.000734591	1.714963134 Hartree
232	RY*(4)C24	9151	0.000599124	0.962786443 Hartree
233	RY*(5)C24	9152	0.000342510	1.185461329 Hartree
234	RY*(6)C24	9153	0.000117297	2.412257393 Hartree
235	RY*(7)C24	9154	0.000059374	3.346226074 Hartree
236	RY*(8)C24	9155	0.000020770	2.253175266 Hartree
237	RY*(9)C24	9156	0.000013826	2.918199372 Hartree
238	RY*(10)C24	9157	0.000012456	1.912877618 Hartree
239	RY*(1)C25	9158	0.005260379	1.294602018 Hartree
240	RY*(2)C25	9159	0.003414298	0.699176283 Hartree
241	RY*(3)C25	9160	0.000657057	1.760090264 Hartree
242	RY*(4)C25	9161	0.000555784	0.919980286 Hartree
243	RY*(5)C25	9162	0.000360405	1.191447091 Hartree
244	RY*(6)C25	9163	0.000133531	2.425047364 Hartree
245	RY*(7)C25	9164	0.000054768	3.392937624 Hartree
246	RY*(8)C25	9165	0.000010394	2.358562030 Hartree
247	RY*(9)C25	9166	0.000006489	1.955028886 Hartree
248	RY*(10)C25	9167	0.000010569	2.606455322 Hartree
249	RY*(1)C26	9168	0.005104849	1.307899947 Hartree
250	RY*(2)C26	9169	0.003136013	0.694400955 Hartree
251	RY*(3)C26	9170	0.000654025	1.904282464 Hartree
252	RY*(4)C26	9171	0.000542506	0.778648847 Hartree
253	RY*(5)C26	9172	0.000297034	1.201607401 Hartree
254	RY*(6)C26	9173	0.000136800	2.427583018 Hartree
255	RY*(7)C26	9174	0.000055018	3.373180518 Hartree
256	RY*(8)C26	9175	0.000008226	2.683278250 Hartree
257	RY*(9)C26	9176	0.000008312	1.947657252 Hartree
258	RY*(10)C26	9177	0.000006398	2.275185777 Hartree
259	RY*(1)C27	9178	0.005219677	1.300472161 Hartree
260	RY*(2)C27	9179	0.003399083	0.700542980 Hartree
261	RY*(3)C27	9180	0.000660074	1.889078119 Hartree
262	RY*(4)C27	9181	0.000512014	0.804609626 Hartree
263	RY*(5)C27	9182	0.000362059	1.197934014 Hartree
264	RY*(6)C27	9183	0.000136249	2.427453925 Hartree
265	RY*(7)C27	9184	0.000054824	3.378229207 Hartree
266	RY*(8)C27	9185	0.000011092	2.327826030 Hartree
267	RY*(9)C27	9186	0.000010805	2.712601411 Hartree
268	RY*(10)C27	9187	0.000004076	1.883354076 Hartree
269	RY*(1)C28	9188	0.005493027	1.303962355 Hartree
270	RY*(2)C28	9189	0.002953394	0.780313027 Hartree
271	RY*(3)C28	9190	0.000718589	1.515682732 Hartree
272	RY*(4)C28	9191	0.000540566	1.165903544 Hartree
273	RY*(5)C28	9192	0.000369184	1.148865500 Hartree
274	RY*(6)C28	9193	0.000112678	2.437590067 Hartree
275	RY*(7)C28	9194	0.000058080	3.339467761 Hartree
276	RY*(8)C28	9195	0.000013299	2.923341189 Hartree
277	RY*(9)C28	9196	0.000015643	2.004244188 Hartree
278	RY*(10)C28	9197	0.000018721	2.193213913 Hartree
279	RY*(1)H29	9198	0.001236962	0.580714359 Hartree
280	RY*(1)H30	9199	0.000963141	0.570661502 Hartree
281	RY*(1)H31	9200	0.000944044	0.569719640 Hartree
282	RY*(1)H32	9201	0.000967958	0.568785119 Hartree
283	RY*(1)H33	9202	0.001209389	0.580041105 Hartree
284	RY*(1)H34	9203	0.001904541	0.645185427 Hartree
285	RY*(1)H35	9204	0.001816546	0.643909771 Hartree
286	BD*(1)C1-N2		0.033852410	0.341499406 Hartree
287	BD*(1)C1-C23		0.029437348	0.402045114 Hartree
288	BD*(1)C1-H34		0.015501992	0.406991010 Hartree
289	BD*(1)C1-H35		0.019028809	0.399034120 Hartree
290	BD*(1)N2-N3		0.069332389	0.338729595 Hartree
291	BD*(1)N2-C6		0.027881916	0.449162063 Hartree
292	BD*(1)N3-N4		0.012359737	0.567993566 Hartree
293	BD*(2)N3-N4		0.403400229	-0.013755427 Hartree
294	BD*(1)N4-C5		0.031706335	0.651122343 Hartree
295	BD*(1)C5-C6		0.030500391	0.645838977 Hartree
296	BD*(2)C5-C6		0.285436913	0.039944444 Hartree
297	BD*(1)C5-C8		0.042970766	0.418367028 Hartree
298	BD*(1)C6-H7		0.015558519	0.423246682 Hartree
299	BD*(1)C8-O9		0.021980336	0.299187563 Hartree
300	BD*(1)C8-H21		0.012428474	0.410347213 Hartree
301	BD*(1)C8-H22		0.028961119	0.406753383 Hartree
302	BD*(1)O9-C10		0.035721695	0.376895220 Hartree
303	BD*(1)C10-C11		0.032051932	0.655377683 Hartree
304	BD*(2)C10-C11		0.384558698	0.068439290 Hartree
305	BD*(1)C10-C15		0.025888233	0.660480976 Hartree
306	BD*(1)C11-C12		0.018632001	0.685496495 Hartree
307	BD*(1)C11-H20		0.018015816	0.457812664 Hartree
308	BD*(1)C12-C13		0.020058247	0.686710431 Hartree
309	BD*(2)C12-C13		0.346445644	0.077648563 Hartree
310	BD*(1)C12-H19		0.016265743	0.458698543 Hartree
311	BD*(1)C13-C14		0.020172666	0.686832018 Hartree
312	BD*(1)C13-H18		0.017151522	0.462155487 Hartree
313	BD*(1)C14-C15		0.017449397	0.686411503 Hartree
314	BD*(2)C14-C15		0.339022591	0.076793901 Hartree
315	BD*(1)C14-H17		0.016249324	0.461318157 Hartree
316	BD*(1)C15-H16		0.016757600	0.461279658 Hartree
317	BD*(1)C23-C24		0.027070457	0.651591947 Hartree
318	BD*(2)C23-C24		0.353764847	0.048898037 Hartree
319	BD*(1)C23-C28		0.027207847	0.653103209 Hartree
320	BD*(1)C24-C25		0.018848737	0.656460565 Hartree
321	BD*(1)C24-H33		0.017939178	0.431128949 Hartree
322	BD*(1)C25-C26		0.019847450	0.657302545 Hartree
323	BD*(2)C25-C26		0.323544210	0.050733248 Hartree
324	BD*(1)C25-H32		0.016363205	0.435947303 Hartree
325	BD*(1)C26-C27		0.019905798	0.658290029 Hartree
326	BD*(1)C26-H31		0.016720697	0.439645802 Hartree
327	BD*(1)C27-C28		0.018528410	0.659993583 Hartree
328	BD*(2)C27-C28		0.315785581	0.051739800 Hartree
329	BD*(1)C27-H30		0.016374140	0.439539254 Hartree
330	BD*(1)C28-H29		0.017272905	0.438405622 Hartree

Quote

LIFE IS SO UNCERTAIN - EAT DESSERT FIRST.

WebMO Job Summary

610689: C16H15ON3, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote