WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₃H₄N₂(3)
Symmetry	CS
Basis	6-311+G(2d,p)
UB3LYP Energy	-226.11292516 Hartree
Dipole Moment	2.5104 Debye
Server	batch (127479)
CPU time	145.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	10.0745986	0.33605243665
b	8.3079901	0.27712472006
c	4.6641559	0.15557949426

Partial Charges

Atom	Symbol	Charge
1	N	-0.197799
2	C	-0.108861
3	N	-0.197799
4	C	-0.046294
5	C	-0.046294
6	H	0.101278
7	H	0.101278
8	H	0.197246
9	H	0.197246

Molecular Orbitals

Display Range		- / 318
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	1	-14.34616 Hartree
2	-	1	-14.34615 Hartree
3	-	1	-10.23193 Hartree
4	-	1	-10.20718 Hartree
5	-	1	-10.20637 Hartree
6	-	1	-1.00404 Hartree
7	-	1	-0.89135 Hartree
8	-	1	-0.74804 Hartree
9	-	1	-0.63491 Hartree
10	-	1	-0.59772 Hartree
11	-	1	-0.53503 Hartree
12	-	1	-0.49703 Hartree
13	-	1	-0.47171 Hartree
14	-	1	-0.42910 Hartree
15	-	1	-0.39671 Hartree
16	-	1	-0.30367 Hartree
17	-	1	-0.29679 Hartree
18	-	1	-0.25792 Hartree
19	-	1	-0.13174 Hartree
20	-	0	-0.00103 Hartree
21	-	0	0.00832 Hartree
22	-	0	0.02024 Hartree
23	-	0	0.02616 Hartree
24	-	0	0.04642 Hartree
25	-	0	0.05038 Hartree
26	-	0	0.06283 Hartree
27	-	0	0.07799 Hartree
28	-	0	0.08709 Hartree
29	-	0	0.09015 Hartree
30	-	0	0.11075 Hartree
31	-	0	0.12985 Hartree
32	-	0	0.14841 Hartree
33	-	0	0.15140 Hartree
34	-	0	0.16437 Hartree
35	-	0	0.16545 Hartree
36	-	0	0.18138 Hartree
37	-	0	0.18498 Hartree
38	-	0	0.19740 Hartree
39	-	0	0.21172 Hartree
40	-	0	0.21691 Hartree
41	-	0	0.22920 Hartree
42	-	0	0.23737 Hartree
43	-	0	0.25304 Hartree
44	-	0	0.25375 Hartree
45	-	0	0.26684 Hartree
46	-	0	0.32567 Hartree
47	-	0	0.33509 Hartree
48	-	0	0.38398 Hartree
49	-	0	0.41487 Hartree
50	-	0	0.45093 Hartree
51	-	0	0.47035 Hartree
52	-	0	0.47540 Hartree
53	-	0	0.51895 Hartree
54	-	0	0.53865 Hartree
55	-	0	0.54465 Hartree
56	-	0	0.59520 Hartree
57	-	0	0.60207 Hartree
58	-	0	0.60707 Hartree
59	-	0	0.62544 Hartree
60	-	0	0.63908 Hartree
61	-	0	0.65119 Hartree
62	-	0	0.67353 Hartree
63	-	0	0.70568 Hartree
64	-	0	0.72289 Hartree
65	-	0	0.73488 Hartree
66	-	0	0.74393 Hartree
67	-	0	0.76596 Hartree
68	-	0	0.77358 Hartree
69	-	0	0.79171 Hartree
70	-	0	0.81238 Hartree
71	-	0	0.84888 Hartree
72	-	0	0.86422 Hartree
73	-	0	0.88046 Hartree
74	-	0	0.93012 Hartree
75	-	0	0.93134 Hartree
76	-	0	0.96951 Hartree
77	-	0	1.09710 Hartree
78	-	0	1.13898 Hartree
79	-	0	1.17541 Hartree
80	-	0	1.18401 Hartree
81	-	0	1.19537 Hartree
82	-	0	1.21324 Hartree
83	-	0	1.22784 Hartree
84	-	0	1.29566 Hartree
85	-	0	1.32322 Hartree
86	-	0	1.34393 Hartree
87	-	0	1.35060 Hartree
88	-	0	1.39538 Hartree
89	-	0	1.41486 Hartree
90	-	0	1.48191 Hartree
91	-	0	1.53504 Hartree
92	-	0	1.53807 Hartree
93	-	0	1.67236 Hartree
94	-	0	1.69177 Hartree
95	-	0	1.71066 Hartree
96	-	0	1.77669 Hartree
97	-	0	1.80049 Hartree
98	-	0	1.86231 Hartree
99	-	0	1.86819 Hartree
100	-	0	1.93630 Hartree
101	-	0	2.02011 Hartree
102	-	0	2.02472 Hartree
103	-	0	2.05281 Hartree
104	-	0	2.11108 Hartree
105	-	0	2.26486 Hartree
106	-	0	2.39649 Hartree
107	-	0	2.42246 Hartree
108	-	0	2.54598 Hartree
109	-	0	2.55838 Hartree
110	-	0	2.63337 Hartree
111	-	0	2.66240 Hartree
112	-	0	2.70713 Hartree
113	-	0	2.72125 Hartree
114	-	0	2.78034 Hartree
115	-	0	2.92048 Hartree
116	-	0	2.95234 Hartree
117	-	0	3.03660 Hartree
118	-	0	3.06153 Hartree
119	-	0	3.08132 Hartree
120	-	0	3.12340 Hartree
121	-	0	3.26052 Hartree
122	-	0	3.29242 Hartree
123	-	0	3.31984 Hartree
124	-	0	3.32284 Hartree
125	-	0	3.36694 Hartree
126	-	0	3.39663 Hartree
127	-	0	3.42778 Hartree
128	-	0	3.43270 Hartree
129	-	0	3.48004 Hartree
130	-	0	3.50534 Hartree
131	-	0	3.55573 Hartree
132	-	0	3.61059 Hartree
133	-	0	3.63166 Hartree
134	-	0	3.66021 Hartree
135	-	0	3.66681 Hartree
136	-	0	3.85022 Hartree
137	-	0	3.97766 Hartree
138	-	0	4.03127 Hartree
139	-	0	4.08742 Hartree
140	-	0	4.54489 Hartree
141	-	0	4.65494 Hartree
142	-	0	4.86777 Hartree
143	-	0	4.87883 Hartree
144	-	0	4.94151 Hartree
145	-	0	5.06146 Hartree
146	-	0	5.06435 Hartree
147	-	0	5.08135 Hartree
148	-	0	5.11310 Hartree
149	-	0	5.15806 Hartree
150	-	0	5.21022 Hartree
151	-	0	5.27996 Hartree
152	-	0	5.35803 Hartree
153	-	0	5.36847 Hartree
154	-	0	5.38865 Hartree
155	-	0	23.74970 Hartree
156	-	0	23.86202 Hartree
157	-	0	24.14089 Hartree
158	-	0	35.53848 Hartree
159	-	0	35.61438 Hartree
160	-	1	-14.34163 Hartree
161	-	1	-14.34162 Hartree
162	-	1	-10.20642 Hartree
163	-	1	-10.20562 Hartree
164	-	1	-10.20431 Hartree
165	-	1	-0.98972 Hartree
166	-	1	-0.88152 Hartree
167	-	1	-0.73566 Hartree
168	-	1	-0.61217 Hartree
169	-	1	-0.59096 Hartree
170	-	1	-0.51135 Hartree
171	-	1	-0.48435 Hartree
172	-	1	-0.46009 Hartree
173	-	1	-0.42188 Hartree
174	-	1	-0.38035 Hartree
175	-	1	-0.28444 Hartree
176	-	1	-0.23674 Hartree
177	-	0	-0.10924 Hartree
178	-	0	-0.00836 Hartree
179	-	0	0.01080 Hartree
180	-	0	0.01518 Hartree
181	-	0	0.02307 Hartree
182	-	0	0.03004 Hartree
183	-	0	0.04728 Hartree
184	-	0	0.05427 Hartree
185	-	0	0.07082 Hartree
186	-	0	0.08064 Hartree
187	-	0	0.08817 Hartree
188	-	0	0.09458 Hartree
189	-	0	0.11068 Hartree
190	-	0	0.13492 Hartree
191	-	0	0.14832 Hartree
192	-	0	0.15467 Hartree
193	-	0	0.16512 Hartree
194	-	0	0.17240 Hartree
195	-	0	0.18757 Hartree
196	-	0	0.18764 Hartree
197	-	0	0.20179 Hartree
198	-	0	0.21341 Hartree
199	-	0	0.22203 Hartree
200	-	0	0.24374 Hartree
201	-	0	0.24718 Hartree
202	-	0	0.25769 Hartree
203	-	0	0.25819 Hartree
204	-	0	0.26888 Hartree
205	-	0	0.33403 Hartree
206	-	0	0.36000 Hartree
207	-	0	0.39515 Hartree
208	-	0	0.42376 Hartree
209	-	0	0.45838 Hartree
210	-	0	0.47970 Hartree
211	-	0	0.49240 Hartree
212	-	0	0.54169 Hartree
213	-	0	0.54808 Hartree
214	-	0	0.56041 Hartree
215	-	0	0.60658 Hartree
216	-	0	0.61239 Hartree
217	-	0	0.61648 Hartree
218	-	0	0.64162 Hartree
219	-	0	0.64649 Hartree
220	-	0	0.67045 Hartree
221	-	0	0.68110 Hartree
222	-	0	0.71467 Hartree
223	-	0	0.73216 Hartree
224	-	0	0.74162 Hartree
225	-	0	0.75180 Hartree
226	-	0	0.77205 Hartree
227	-	0	0.77838 Hartree
228	-	0	0.81163 Hartree
229	-	0	0.81415 Hartree
230	-	0	0.87070 Hartree
231	-	0	0.87522 Hartree
232	-	0	0.91274 Hartree
233	-	0	0.93419 Hartree
234	-	0	0.94144 Hartree
235	-	0	0.99022 Hartree
236	-	0	1.10004 Hartree
237	-	0	1.15098 Hartree
238	-	0	1.18458 Hartree
239	-	0	1.19476 Hartree
240	-	0	1.20781 Hartree
241	-	0	1.22416 Hartree
242	-	0	1.24497 Hartree
243	-	0	1.30319 Hartree
244	-	0	1.33768 Hartree
245	-	0	1.36511 Hartree
246	-	0	1.38392 Hartree
247	-	0	1.39638 Hartree
248	-	0	1.42207 Hartree
249	-	0	1.48961 Hartree
250	-	0	1.55199 Hartree
251	-	0	1.55383 Hartree
252	-	0	1.67756 Hartree
253	-	0	1.70066 Hartree
254	-	0	1.72012 Hartree
255	-	0	1.78652 Hartree
256	-	0	1.81027 Hartree
257	-	0	1.87429 Hartree
258	-	0	1.87505 Hartree
259	-	0	1.94739 Hartree
260	-	0	2.03141 Hartree
261	-	0	2.03352 Hartree
262	-	0	2.06260 Hartree
263	-	0	2.11799 Hartree
264	-	0	2.27421 Hartree
265	-	0	2.39992 Hartree
266	-	0	2.42947 Hartree
267	-	0	2.55494 Hartree
268	-	0	2.57830 Hartree
269	-	0	2.64763 Hartree
270	-	0	2.67133 Hartree
271	-	0	2.71205 Hartree
272	-	0	2.72749 Hartree
273	-	0	2.78820 Hartree
274	-	0	2.95509 Hartree
275	-	0	2.96996 Hartree
276	-	0	3.06613 Hartree
277	-	0	3.07177 Hartree
278	-	0	3.09677 Hartree
279	-	0	3.13192 Hartree
280	-	0	3.27474 Hartree
281	-	0	3.30309 Hartree
282	-	0	3.33954 Hartree
283	-	0	3.35099 Hartree
284	-	0	3.40812 Hartree
285	-	0	3.45272 Hartree
286	-	0	3.45706 Hartree
287	-	0	3.50025 Hartree
288	-	0	3.50801 Hartree
289	-	0	3.52020 Hartree
290	-	0	3.62011 Hartree
291	-	0	3.63479 Hartree
292	-	0	3.64126 Hartree
293	-	0	3.67049 Hartree
294	-	0	3.68662 Hartree
295	-	0	3.85407 Hartree
296	-	0	3.98241 Hartree
297	-	0	4.04538 Hartree
298	-	0	4.09793 Hartree
299	-	0	4.54745 Hartree
300	-	0	4.66812 Hartree
301	-	0	4.87492 Hartree
302	-	0	4.88840 Hartree
303	-	0	4.95501 Hartree
304	-	0	5.07421 Hartree
305	-	0	5.07824 Hartree
306	-	0	5.09611 Hartree
307	-	0	5.12381 Hartree
308	-	0	5.16392 Hartree
309	-	0	5.22102 Hartree
310	-	0	5.29170 Hartree
311	-	0	5.36685 Hartree
312	-	0	5.37629 Hartree
313	-	0	5.40414 Hartree
314	-	0	23.75573 Hartree
315	-	0	23.88842 Hartree
316	-	0	24.14180 Hartree
317	-	0	35.54344 Hartree
318	-	0	35.61933 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.40323
2	C	-0.62523
3	N	-0.40323
4	C	-0.04528
5	C	-0.04528
6	H	0.10308
7	H	0.10308
8	H	0.15805
9	H	0.15805

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.29998
2	C	0.99047
3	N	-0.29998
4	C	-0.01446
5	C	-0.01446
6	H	0.10707
7	H	0.10707
8	H	0.21213
9	H	0.21213

Natural Atomic Orbitals

Display Range		- / 159
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	0.999997072	-14.346101580 Hartree
2	N1 Val(2s)	0.690006456	-0.472994237 Hartree
3	N1 Ryd(3s)	0.000553692	1.318414896 Hartree
4	N1 Ryd(4s)	0.000132133	3.461329893 Hartree
5	N1 Ryd(5s)	0.000001974	32.675482859 Hartree
6	N1 Val(2p)	0.819027004	-0.247446769 Hartree
7	N1 Ryd(3p)	0.002975837	0.537660539 Hartree
8	N1 Ryd(4p)	0.000063854	0.701741304 Hartree
9	N1 Ryd(5p)	0.000022933	4.040562298 Hartree
10	N1 Val(2p)	0.638784388	-0.212607097 Hartree
11	N1 Ryd(3p)	0.002154010	0.611907740 Hartree
12	N1 Ryd(4p)	0.000181692	0.956889097 Hartree
13	N1 Ryd(5p)	0.000018206	4.310067482 Hartree
14	N1 Val(2p)	0.739240876	-0.246055884 Hartree
15	N1 Ryd(3p)	0.002564866	0.611160784 Hartree
16	N1 Ryd(4p)	0.000315195	0.770955348 Hartree
17	N1 Ryd(5p)	0.000010235	4.387611000 Hartree
18	N1 Ryd(3d)	0.000609243	1.355663350 Hartree
19	N1 Ryd(4d)	0.000036678	4.940334971 Hartree
20	N1 Ryd(3d)	0.001581247	1.461217034 Hartree
21	N1 Ryd(4d)	0.000084806	4.988284629 Hartree
22	N1 Ryd(3d)	0.001245713	1.783715533 Hartree
23	N1 Ryd(4d)	0.000064837	5.115424772 Hartree
24	N1 Ryd(3d)	0.001896533	1.625225219 Hartree
25	N1 Ryd(4d)	0.000047865	5.061671858 Hartree
26	N1 Ryd(3d)	0.001556171	1.605141062 Hartree
27	N1 Ryd(4d)	0.000054047	5.111118809 Hartree
28	C2 Cor(1s)	0.999993316	-10.231840795 Hartree
29	C2 Val(2s)	0.646855641	-0.254346080 Hartree
30	C2 Ryd(3s)	0.004525913	1.672177382 Hartree
31	C2 Ryd(4s)	0.000725972	0.707662270 Hartree
32	C2 Ryd(5s)	0.000003561	18.694587635 Hartree
33	C2 Val(2p)	0.912084883	-0.188519522 Hartree
34	C2 Ryd(3p)	0.005802463	0.597204372 Hartree
35	C2 Ryd(4p)	0.000092998	0.277003384 Hartree
36	C2 Ryd(5p)	0.000052803	2.673223965 Hartree
37	C2 Val(2p)	0.704492362	-0.131917106 Hartree
38	C2 Ryd(3p)	0.002497025	0.668446449 Hartree
39	C2 Ryd(4p)	0.000224006	1.508120809 Hartree
40	C2 Ryd(5p)	0.000023979	2.800394242 Hartree
41	C2 Val(2p)	0.338636492	0.034645403 Hartree
42	C2 Ryd(3p)	0.005056689	0.712823540 Hartree
43	C2 Ryd(4p)	0.000146256	0.396022807 Hartree
44	C2 Ryd(5p)	0.000071148	3.186048668 Hartree
45	C2 Ryd(3d)	0.000485277	1.414509347 Hartree
46	C2 Ryd(4d)	0.000157962	2.968762821 Hartree
47	C2 Ryd(3d)	0.000337731	1.453220084 Hartree
48	C2 Ryd(4d)	0.000128471	3.112693985 Hartree
49	C2 Ryd(3d)	0.000809227	1.637798234 Hartree
50	C2 Ryd(4d)	0.000123234	3.610416378 Hartree
51	C2 Ryd(3d)	0.000964052	1.537516933 Hartree
52	C2 Ryd(4d)	0.000175418	3.202591195 Hartree
53	C2 Ryd(3d)	0.000572796	1.656489198 Hartree
54	C2 Ryd(4d)	0.000188719	3.398754647 Hartree
55	N3 Cor(1s)	0.999997072	-14.346101580 Hartree
56	N3 Val(2s)	0.690006456	-0.472994237 Hartree
57	N3 Ryd(3s)	0.000553692	1.318414894 Hartree
58	N3 Ryd(4s)	0.000132133	3.461329905 Hartree
59	N3 Ryd(5s)	0.000001974	32.675482849 Hartree
60	N3 Val(2p)	0.819027004	-0.247446769 Hartree
61	N3 Ryd(3p)	0.002975837	0.537660539 Hartree
62	N3 Ryd(4p)	0.000063854	0.701741304 Hartree
63	N3 Ryd(5p)	0.000022933	4.040562296 Hartree
64	N3 Val(2p)	0.638784388	-0.212607097 Hartree
65	N3 Ryd(3p)	0.002154010	0.611907740 Hartree
66	N3 Ryd(4p)	0.000181692	0.956889097 Hartree
67	N3 Ryd(5p)	0.000018206	4.310067481 Hartree
68	N3 Val(2p)	0.739240876	-0.246055884 Hartree
69	N3 Ryd(3p)	0.002564866	0.611160784 Hartree
70	N3 Ryd(4p)	0.000315195	0.770955347 Hartree
71	N3 Ryd(5p)	0.000010235	4.387611000 Hartree
72	N3 Ryd(3d)	0.000609243	1.355663350 Hartree
73	N3 Ryd(4d)	0.000036678	4.940334967 Hartree
74	N3 Ryd(3d)	0.001581247	1.461217035 Hartree
75	N3 Ryd(4d)	0.000084806	4.988284641 Hartree
76	N3 Ryd(3d)	0.001245713	1.783715533 Hartree
77	N3 Ryd(4d)	0.000064837	5.115424770 Hartree
78	N3 Ryd(3d)	0.001896533	1.625225219 Hartree
79	N3 Ryd(4d)	0.000047865	5.061671862 Hartree
80	N3 Ryd(3d)	0.001556171	1.605141062 Hartree
81	N3 Ryd(4d)	0.000054047	5.111118811 Hartree
82	C4 Cor(1s)	0.999993278	-10.206672122 Hartree
83	C4 Val(2s)	0.475820653	-0.122607806 Hartree
84	C4 Ryd(3s)	0.001485438	2.410680047 Hartree
85	C4 Ryd(4s)	0.000623768	2.187376500 Hartree
86	C4 Ryd(5s)	0.000003953	16.586704569 Hartree
87	C4 Val(2p)	0.534278571	-0.129167220 Hartree
88	C4 Ryd(3p)	0.001557446	0.548888248 Hartree
89	C4 Ryd(4p)	0.000169081	0.519203201 Hartree
90	C4 Ryd(5p)	0.000008670	2.451598657 Hartree
91	C4 Val(2p)	0.480675138	-0.037592290 Hartree
92	C4 Ryd(3p)	0.002159539	0.908094792 Hartree
93	C4 Ryd(4p)	0.000153456	1.613227857 Hartree
94	C4 Ryd(5p)	0.000032654	2.943743559 Hartree
95	C4 Val(2p)	0.542002576	-0.050376062 Hartree
96	C4 Ryd(3p)	0.002466823	1.175633598 Hartree
97	C4 Ryd(4p)	0.000214674	2.199618827 Hartree
98	C4 Ryd(5p)	0.000076692	3.310142713 Hartree
99	C4 Ryd(3d)	0.000234295	1.622991177 Hartree
100	C4 Ryd(4d)	0.000030086	2.851625940 Hartree
101	C4 Ryd(3d)	0.000841994	1.541835819 Hartree
102	C4 Ryd(4d)	0.000076802	2.867404265 Hartree
103	C4 Ryd(3d)	0.000373468	1.809998725 Hartree
104	C4 Ryd(4d)	0.000303862	3.686474979 Hartree
105	C4 Ryd(3d)	0.000726656	1.794926831 Hartree
106	C4 Ryd(4d)	0.000069777	3.247103352 Hartree
107	C4 Ryd(3d)	0.000817777	2.272484571 Hartree
108	C4 Ryd(4d)	0.000087229	3.501591002 Hartree
109	C5 Cor(1s)	0.999993278	-10.206672122 Hartree
110	C5 Val(2s)	0.475820653	-0.122607806 Hartree
111	C5 Ryd(3s)	0.001485438	2.410680041 Hartree
112	C5 Ryd(4s)	0.000623768	2.187376473 Hartree
113	C5 Ryd(5s)	0.000003953	16.586704604 Hartree
114	C5 Val(2p)	0.534278571	-0.129167220 Hartree
115	C5 Ryd(3p)	0.001557446	0.548888248 Hartree
116	C5 Ryd(4p)	0.000169081	0.519203202 Hartree
117	C5 Ryd(5p)	0.000008670	2.451598657 Hartree
118	C5 Val(2p)	0.480675138	-0.037592290 Hartree
119	C5 Ryd(3p)	0.002159539	0.908094792 Hartree
120	C5 Ryd(4p)	0.000153456	1.613227857 Hartree
121	C5 Ryd(5p)	0.000032654	2.943743558 Hartree
122	C5 Val(2p)	0.542002576	-0.050376062 Hartree
123	C5 Ryd(3p)	0.002466823	1.175633599 Hartree
124	C5 Ryd(4p)	0.000214674	2.199618828 Hartree
125	C5 Ryd(5p)	0.000076692	3.310142714 Hartree
126	C5 Ryd(3d)	0.000234295	1.622991177 Hartree
127	C5 Ryd(4d)	0.000030086	2.851625940 Hartree
128	C5 Ryd(3d)	0.000841994	1.541835818 Hartree
129	C5 Ryd(4d)	0.000076802	2.867404265 Hartree
130	C5 Ryd(3d)	0.000373468	1.809998725 Hartree
131	C5 Ryd(4d)	0.000303862	3.686474979 Hartree
132	C5 Ryd(3d)	0.000726656	1.794926831 Hartree
133	C5 Ryd(4d)	0.000069777	3.247103351 Hartree
134	C5 Ryd(3d)	0.000817777	2.272484571 Hartree
135	C5 Ryd(4d)	0.000087229	3.501591001 Hartree
136	H6 Val(1s)	0.395731512	0.041677546 Hartree
137	H6 Ryd(2s)	0.000528416	0.505327097 Hartree
138	H6 Ryd(3s)	0.000137154	2.269262462 Hartree
139	H6 Ryd(2p)	0.000106903	1.817797664 Hartree
140	H6 Ryd(2p)	0.000264287	2.386827934 Hartree
141	H6 Ryd(2p)	0.000154615	2.311609203 Hartree
142	H7 Val(1s)	0.395731512	0.041677546 Hartree
143	H7 Ryd(2s)	0.000528416	0.505327096 Hartree
144	H7 Ryd(3s)	0.000137154	2.269262462 Hartree
145	H7 Ryd(2p)	0.000106903	1.817797664 Hartree
146	H7 Ryd(2p)	0.000264287	2.386827934 Hartree
147	H7 Ryd(2p)	0.000154615	2.311609203 Hartree
148	H8 Val(1s)	0.336707346	0.065366688 Hartree
149	H8 Ryd(2s)	0.004486198	0.551883466 Hartree
150	H8 Ryd(3s)	0.000130219	2.350454745 Hartree
151	H8 Ryd(2p)	0.000274429	2.210878481 Hartree
152	H8 Ryd(2p)	0.000139298	1.998285533 Hartree
153	H8 Ryd(2p)	0.000213507	2.234908801 Hartree
154	H9 Val(1s)	0.336707346	0.065366688 Hartree
155	H9 Ryd(2s)	0.004486198	0.551883466 Hartree
156	H9 Ryd(3s)	0.000130219	2.350454745 Hartree
157	H9 Ryd(2p)	0.000274429	2.210878481 Hartree
158	H9 Ryd(2p)	0.000139298	1.998285533 Hartree
159	H9 Ryd(2p)	0.000213507	2.234908801 Hartree

Natural Hybrid Orbitals

Display Range		- / 318
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	0.999997072	-14.346101580 Hartree
2	CR(1)C2 s(100.00%)	0.999993316	-10.231840795 Hartree
3	CR(1)N3 s(100.00%)	0.999997072	-14.346101580 Hartree
4	CR(1)C4 s(100.00%)	0.999993278	-10.206672122 Hartree
5	CR(1)C5 s(100.00%)	0.999993278	-10.206672122 Hartree
6	LP(1)N1 s(18.22%)p4.48(81.64%)d0.01(0.13%)	0.943690497	-0.319707955 Hartree
7	LP(1)C2 s(46.36%)p1.16(53.59%)d0.00(0.05%)	0.980038312	-0.352220761 Hartree
8	LP(2)C2 s(0.54%)p99.99(99.44%)d0.03(0.02%)	0.936228078	-0.194836119 Hartree
9	LP(1)N3 s(18.22%)p4.48(81.64%)d0.01(0.13%)	0.943690497	-0.319707955 Hartree
10	BD(1)N1(C2) 1s(30.12%)p2.31(69.57%)d0.01(0.31%)	0.653537347	-0.295681838 Hartree
11	BD(1)C2(N1) 2s(26.89%)p2.71(72.83%)d0.01(0.28%)	0.350119827	0.029627713 Hartree
12	BD(1)N1(C5) 1s(30.29%)p2.29(69.45%)d0.01(0.25%)	0.610585243	-0.262430415 Hartree
13	BD(1)C5(N1) 5s(27.69%)p2.61(72.16%)d0.01(0.15%)	0.396745419	-0.023801449 Hartree
14	BD(1)N1(H9) 1s(21.19%)p3.71(78.63%)d0.01(0.18%)	0.689091783	-0.293228454 Hartree
15	BD(1)H9(N1) 9s(99.93%)p0.00(0.07%)	0.336829630	0.071175850 Hartree
16	BD(1)C2(N3) 2s(26.89%)p2.71(72.83%)d0.01(0.28%)	0.350119827	0.029627713 Hartree
17	BD(1)N3(C2) 3s(30.12%)p2.31(69.57%)d0.01(0.31%)	0.653537347	-0.295681838 Hartree
18	BD(1)N3(C4) 3s(30.29%)p2.29(69.45%)d0.01(0.25%)	0.610585243	-0.262430415 Hartree
19	BD(1)C4(N3) 4s(27.69%)p2.61(72.16%)d0.01(0.15%)	0.396745419	-0.023801449 Hartree
20	BD(1)N3(H8) 3s(21.19%)p3.71(78.63%)d0.01(0.18%)	0.689091783	-0.293228454 Hartree
21	BD(1)H8(N3) 8s(99.93%)p0.00(0.07%)	0.336829630	0.071175850 Hartree
22	BD(1)C4(C5) 4s(36.97%)p1.70(62.87%)d0.00(0.16%)	0.506831087	-0.023859195 Hartree
23	BD(1)C5(C4) 5s(36.97%)p1.70(62.87%)d0.00(0.16%)	0.506831087	-0.023859195 Hartree
24	BD(2)C4(C5) 4s(2.40%)p40.58(97.49%)d0.04(0.10%)	0.529637124	-0.123865149 Hartree
25	BD(2)C5(C4) 5s(2.40%)p40.58(97.49%)d0.04(0.10%)	0.529637124	-0.123865149 Hartree
26	BD(1)C4(H7) 4s(32.85%)p2.04(67.11%)d0.00(0.04%)	0.605477818	-0.144245175 Hartree
27	BD(1)H7(C4) 7s(99.93%)p0.00(0.07%)	0.396043425	0.043329577 Hartree
28	BD(1)C5(H6) 5s(32.85%)p2.04(67.11%)d0.00(0.04%)	0.605477818	-0.144245175 Hartree
29	BD(1)H6(C5) 6s(99.93%)p0.00(0.07%)	0.396043425	0.043329577 Hartree
30	RY(1)N1 s(2.37%)p36.09(85.62%)d5.06(12.01%)	0.004117692	0.771327323 Hartree
31	RY(2)N1 s(5.94%)p11.44(67.98%)d4.39(26.08%)	0.001021655	1.254320462 Hartree
32	RY(3)N1 s(8.83%)p4.04(35.70%)d6.28(55.47%)	0.000360116	1.373156837 Hartree
33	RY(4)N1 s(14.48%)p4.26(61.64%)d1.65(23.89%)	0.000293305	1.443055860 Hartree
34	RY(5)N1 s(22.60%)p1.76(39.78%)d1.67(37.63%)	0.000236960	1.586265873 Hartree
35	RY(6)N1 s(25.70%)p1.07(27.60%)d1.82(46.70%)	0.000135185	2.067198969 Hartree
36	RY(7)N1 s(1.72%)p31.61(54.36%)d25.54(43.92%)	0.000070651	1.966853742 Hartree
37	RY(8)N1 s(8.81%)p4.15(36.61%)d6.19(54.58%)	0.000058219	2.158755666 Hartree
38	RY(9)N1 s(8.10%)p4.33(35.03%)d7.02(56.87%)	0.000024195	1.516252522 Hartree
39	RY(10)N1 s(14.56%)p1.80(26.21%)d4.07(59.23%)	0.000005249	3.112643448 Hartree
40	RY(11)N1 s(5.00%)p8.80(44.01%)d10.19(50.98%)	0.000001610	2.922423036 Hartree
41	RY(12)N1 s(59.07%)p0.33(19.34%)d0.37(21.60%)	0.000000000	20.193838183 Hartree
42	RY(13)N1 s(9.81%)p4.56(44.73%)d4.63(45.46%)	0.000000165	4.166485216 Hartree
43	RY(14)N1 s(11.66%)p4.76(55.56%)d2.81(32.77%)	0.000000049	3.047415738 Hartree
44	RY(15)N1 s(10.28%)p3.27(33.59%)d5.46(56.13%)	0.000000000	4.981855228 Hartree
45	RY(16)N1 s(24.56%)p1.24(30.41%)d1.83(45.03%)	0.000000000	10.067750597 Hartree
46	RY(17)N1 s(4.88%)p8.30(40.52%)d11.19(54.60%)	0.000000000	5.380665426 Hartree
47	RY(18)N1 s(38.52%)p0.58(22.32%)d1.02(39.16%)	0.000000563	2.016439072 Hartree
48	RY(19)N1 s(4.80%)p3.45(16.54%)d16.40(78.66%)	0.000000000	4.354708946 Hartree
49	RY(20)N1 s(6.00%)p9.32(55.95%)d6.34(38.05%)	0.000000000	3.912707968 Hartree
50	RY(21)N1 s(6.78%)p8.38(56.86%)d5.36(36.36%)	0.000000008	3.550246369 Hartree
51	RY(22)N1 s(5.71%)p1.81(10.34%)d14.70(83.95%)	0.000000000	5.579158668 Hartree
52	RY(1)C2 s(18.00%)p4.09(73.62%)d0.47(8.38%)	0.004371141	0.795243435 Hartree
53	RY(2)C2 s(2.15%)p39.71(85.48%)d5.74(12.36%)	0.002000105	0.832142892 Hartree
54	RY(3)C2 s(0.00%)p1.00(85.56%)d0.17(14.44%)	0.001060666	0.914122351 Hartree
55	RY(4)C2 s(0.00%)p1.00(41.42%)d1.41(58.58%)	0.000397471	1.827953725 Hartree
56	RY(5)C2 s(39.99%)p0.42(16.74%)d1.08(43.27%)	0.000387053	1.008827368 Hartree
57	RY(6)C2 s(67.14%)p0.09(6.31%)d0.40(26.55%)	0.000218981	1.278537422 Hartree
58	RY(7)C2 s(0.00%)p1.00(11.32%)d7.84(88.68%)	0.000163512	3.118409542 Hartree
59	RY(8)C2 s(1.71%)p21.44(36.57%)d36.19(61.73%)	0.000083435	1.919748935 Hartree
60	RY(9)C2 s(17.99%)p0.65(11.68%)d3.91(70.33%)	0.000027452	1.473204392 Hartree
61	RY(10)C2 s(0.00%)p1.00(10.50%)d8.52(89.50%)	0.000018442	1.908821846 Hartree
62	RY(11)C2 s(5.78%)p14.89(85.99%)d1.43(8.24%)	0.000000000	2.772690726 Hartree
63	RY(12)C2 s(22.33%)p2.76(61.72%)d0.71(15.95%)	0.000000000	4.335010900 Hartree
64	RY(13)C2 s(10.00%)p4.48(44.77%)d4.52(45.23%)	0.000000000	1.432576244 Hartree
65	RY(14)C2 s(1.56%)p5.72(8.90%)d57.53(89.54%)	0.000000000	3.254252235 Hartree
66	RY(15)C2 s(29.42%)p1.92(56.42%)d0.48(14.16%)	0.000000000	4.666448901 Hartree
67	RY(16)C2 s(20.62%)p0.99(20.43%)d2.86(58.94%)	0.000000119	2.062294915 Hartree
68	RY(17)C2 s(0.00%)p1.00(31.29%)d2.20(68.71%)	0.000000152	2.418736335 Hartree
69	RY(18)C2 s(0.00%)p1.00(34.57%)d1.89(65.43%)	0.000000002	2.009144020 Hartree
70	RY(19)C2 s(19.33%)p1.82(35.17%)d2.35(45.50%)	0.000000036	3.332511245 Hartree
71	RY(20)C2 s(2.03%)p9.57(19.42%)d38.70(78.55%)	0.000000000	2.986529709 Hartree
72	RY(21)C2 s(6.76%)p11.79(79.72%)d2.00(13.52%)	0.000000466	3.915153834 Hartree
73	RY(22)C2 s(34.54%)p1.27(43.71%)d0.63(21.76%)	0.000000000	9.571771520 Hartree
74	RY(1)N3 s(2.37%)p36.09(85.62%)d5.06(12.01%)	0.004117692	0.771327324 Hartree
75	RY(2)N3 s(5.94%)p11.44(67.98%)d4.39(26.08%)	0.001021655	1.254320465 Hartree
76	RY(3)N3 s(8.83%)p4.04(35.70%)d6.28(55.47%)	0.000360116	1.373156836 Hartree
77	RY(4)N3 s(14.48%)p4.26(61.64%)d1.65(23.89%)	0.000293305	1.443055860 Hartree
78	RY(5)N3 s(22.60%)p1.76(39.78%)d1.67(37.63%)	0.000236960	1.586265873 Hartree
79	RY(6)N3 s(25.70%)p1.07(27.60%)d1.82(46.70%)	0.000135185	2.067198968 Hartree
80	RY(7)N3 s(1.72%)p31.61(54.36%)d25.54(43.92%)	0.000070651	1.966853741 Hartree
81	RY(8)N3 s(8.81%)p4.15(36.61%)d6.19(54.58%)	0.000058219	2.158755664 Hartree
82	RY(9)N3 s(8.10%)p4.33(35.03%)d7.02(56.87%)	0.000024195	1.516252524 Hartree
83	RY(10)N3 s(14.56%)p1.80(26.21%)d4.07(59.23%)	0.000005249	3.112643471 Hartree
84	RY(11)N3 s(5.00%)p8.80(44.01%)d10.19(50.98%)	0.000001610	2.922422942 Hartree
85	RY(12)N3 s(54.76%)p0.49(27.01%)d0.33(18.23%)	0.000000000	20.497498248 Hartree
86	RY(13)N3 s(9.81%)p4.56(44.73%)d4.63(45.46%)	0.000000165	4.166485531 Hartree
87	RY(14)N3 s(11.66%)p4.76(55.56%)d2.81(32.77%)	0.000000049	3.047417809 Hartree
88	RY(15)N3 s(8.01%)p5.05(40.48%)d6.43(51.51%)	0.000000000	3.446507055 Hartree
89	RY(16)N3 s(1.38%)p30.96(42.81%)d40.36(55.81%)	0.000000000	1.522941674 Hartree
90	RY(17)N3 s(0.78%)p42.65(33.18%)d84.89(66.04%)	0.000000000	4.465769941 Hartree
91	RY(18)N3 s(38.52%)p0.58(22.32%)d1.02(39.16%)	0.000000563	2.016439045 Hartree
92	RY(19)N3 s(2.56%)p9.18(23.50%)d28.88(73.94%)	0.000000000	3.958113318 Hartree
93	RY(20)N3 s(46.80%)p0.67(31.48%)d0.46(21.72%)	0.000000000	16.216832095 Hartree
94	RY(21)N3 s(6.78%)p8.38(56.86%)d5.36(36.36%)	0.000000008	3.550247359 Hartree
95	RY(22)N3 s(1.01%)p8.12(8.22%)d89.56(90.76%)	0.000000000	4.363019415 Hartree
96	RY(1)C4 s(35.97%)p1.39(49.91%)d0.39(14.12%)	0.002446448	2.126226094 Hartree
97	RY(2)C4 s(19.54%)p2.62(51.11%)d1.50(29.34%)	0.001647638	1.334691203 Hartree
98	RY(3)C4 s(2.29%)p35.41(81.08%)d7.26(16.63%)	0.000862538	1.034695112 Hartree
99	RY(4)C4 s(11.90%)p5.96(70.96%)d1.44(17.14%)	0.000687489	0.948437724 Hartree
100	RY(5)C4 s(18.33%)p1.08(19.84%)d3.37(61.83%)	0.000460355	1.892508351 Hartree
101	RY(6)C4 s(35.24%)p0.45(15.74%)d1.39(49.02%)	0.000242867	1.742258098 Hartree
102	RY(7)C4 s(7.94%)p4.52(35.90%)d7.07(56.16%)	0.000117624	2.784098640 Hartree
103	RY(8)C4 s(3.85%)p13.70(52.79%)d11.25(43.36%)	0.000071462	2.896720582 Hartree
104	RY(9)C4 s(9.85%)p2.67(26.26%)d6.49(63.89%)	0.000037933	2.318953390 Hartree
105	RY(10)C4 s(5.26%)p1.78(9.37%)d16.23(85.37%)	0.000023455	1.881829367 Hartree
106	RY(11)C4 s(1.12%)p51.95(58.33%)d36.11(40.54%)	0.000000111	2.846385098 Hartree
107	RY(12)C4 s(29.97%)p0.56(16.80%)d1.78(53.23%)	0.000000602	1.397773083 Hartree
108	RY(13)C4 s(7.75%)p8.39(65.03%)d3.51(27.22%)	0.000000000	2.993615889 Hartree
109	RY(14)C4 s(2.52%)p10.99(27.73%)d27.66(69.75%)	0.000000000	3.076590294 Hartree
110	RY(15)C4 s(77.90%)p0.18(13.69%)d0.11(8.41%)	0.000000000	14.504321668 Hartree
111	RY(16)C4 s(7.22%)p6.78(48.95%)d6.07(43.83%)	0.000000000	1.852538462 Hartree
112	RY(17)C4 s(2.13%)p32.69(69.65%)d13.25(28.22%)	0.000000000	2.388358282 Hartree
113	RY(18)C4 s(7.11%)p4.86(34.55%)d8.21(58.34%)	0.000000078	2.597427986 Hartree
114	RY(19)C4 s(2.49%)p18.88(46.93%)d20.35(50.58%)	0.000000000	3.148392351 Hartree
115	RY(20)C4 s(5.54%)p7.11(39.40%)d9.93(55.05%)	0.000000017	2.201875594 Hartree
116	RY(21)C4 s(2.42%)p8.97(21.70%)d31.36(75.88%)	0.000001012	3.404213041 Hartree
117	RY(22)C4 s(3.74%)p11.93(44.64%)d13.79(51.62%)	0.000000000	2.655466508 Hartree
118	RY(1)C5 s(35.97%)p1.39(49.91%)d0.39(14.12%)	0.002446448	2.126226088 Hartree
119	RY(2)C5 s(19.54%)p2.62(51.11%)d1.50(29.34%)	0.001647638	1.334691203 Hartree
120	RY(3)C5 s(2.29%)p35.41(81.08%)d7.26(16.63%)	0.000862538	1.034695112 Hartree
121	RY(4)C5 s(11.90%)p5.96(70.96%)d1.44(17.14%)	0.000687489	0.948437722 Hartree
122	RY(5)C5 s(18.33%)p1.08(19.84%)d3.37(61.83%)	0.000460355	1.892508353 Hartree
123	RY(6)C5 s(35.24%)p0.45(15.74%)d1.39(49.02%)	0.000242867	1.742258096 Hartree
124	RY(7)C5 s(7.94%)p4.52(35.90%)d7.07(56.16%)	0.000117624	2.784098636 Hartree
125	RY(8)C5 s(3.85%)p13.70(52.79%)d11.25(43.36%)	0.000071462	2.896720601 Hartree
126	RY(9)C5 s(9.85%)p2.67(26.26%)d6.49(63.89%)	0.000037933	2.318953355 Hartree
127	RY(10)C5 s(5.26%)p1.78(9.37%)d16.23(85.37%)	0.000023455	1.881829389 Hartree
128	RY(11)C5 s(1.12%)p51.95(58.33%)d36.10(40.54%)	0.000000111	2.846392372 Hartree
129	RY(12)C5 s(29.97%)p0.56(16.80%)d1.78(53.23%)	0.000000602	1.397773318 Hartree
130	RY(13)C5 s(1.93%)p30.71(59.12%)d20.23(38.95%)	0.000000000	2.840368617 Hartree
131	RY(14)C5 s(1.20%)p33.98(40.89%)d48.12(57.91%)	0.000000000	2.439251028 Hartree
132	RY(15)C5 s(70.66%)p0.20(14.37%)d0.21(14.97%)	0.000000000	11.742720960 Hartree
133	RY(16)C5 s(4.96%)p3.01(14.91%)d16.14(80.12%)	0.000000000	2.917889662 Hartree
134	RY(17)C5 s(2.87%)p25.17(72.21%)d8.69(24.92%)	0.000000000	2.620234577 Hartree
135	RY(18)C5 s(7.11%)p4.86(34.55%)d8.21(58.34%)	0.000000078	2.597453483 Hartree
136	RY(19)C5 s(18.84%)p2.58(48.61%)d1.73(32.56%)	0.000000000	7.112776144 Hartree
137	RY(20)C5 s(5.54%)p7.11(39.40%)d9.93(55.05%)	0.000000017	2.201874724 Hartree
138	RY(21)C5 s(2.42%)p8.97(21.70%)d31.36(75.88%)	0.000001012	3.404211888 Hartree
139	RY(22)C5 s(3.29%)p20.22(66.49%)d9.19(30.22%)	0.000000000	0.946011491 Hartree
140	RY(1)H6 s(95.91%)p0.04(4.09%)	0.000559110	0.599621536 Hartree
141	RY(2)H6 s(60.62%)p0.65(39.38%)	0.000187965	2.534582603 Hartree
142	RY(3)H6 s(6.83%)p13.63(93.17%)	0.000089024	1.836234613 Hartree
143	RY(4)H6 s(35.80%)p1.79(64.20%)	0.000029117	2.209460837 Hartree
144	RY(5)H6 s(0.91%)p99.99(99.09%)	0.000014245	2.109272739 Hartree
145	RY(1)H7 s(95.91%)p0.04(4.09%)	0.000559110	0.599621536 Hartree
146	RY(2)H7 s(60.62%)p0.65(39.38%)	0.000187965	2.534582603 Hartree
147	RY(3)H7 s(6.83%)p13.63(93.17%)	0.000089024	1.836234613 Hartree
148	RY(4)H7 s(35.80%)p1.79(64.20%)	0.000029117	2.209460837 Hartree
149	RY(5)H7 s(0.91%)p99.99(99.09%)	0.000014245	2.109272739 Hartree
150	RY(1)H8 s(98.43%)p0.02(1.57%)	0.004647092	0.595062629 Hartree
151	RY(2)H8 s(21.24%)p3.71(78.76%)	0.000281454	1.969242024 Hartree
152	RY(3)H8 s(62.37%)p0.60(37.63%)	0.000117236	2.410391564 Hartree
153	RY(4)H8 s(0.96%)p99.99(99.04%)	0.000069293	1.965284636 Hartree
154	RY(5)H8 s(17.08%)p4.86(82.92%)	0.000006293	2.400621012 Hartree
155	RY(1)H9 s(98.43%)p0.02(1.57%)	0.004647092	0.595062629 Hartree
156	RY(2)H9 s(21.24%)p3.71(78.76%)	0.000281454	1.969242024 Hartree
157	RY(3)H9 s(62.37%)p0.60(37.63%)	0.000117236	2.410391564 Hartree
158	RY(4)H9 s(0.96%)p99.99(99.04%)	0.000069293	1.965284636 Hartree
159	RY(5)H9 s(17.08%)p4.86(82.92%)	0.000006293	2.400621012 Hartree
160	CR(1)N1 s(100.00%)	0.999996878	-14.341570086 Hartree
161	CR(1)C2 s(100.00%)	0.999993022	-10.204217610 Hartree
162	CR(1)N3 s(100.00%)	0.999996878	-14.341570086 Hartree
163	CR(1)C4 s(100.00%)	0.999993280	-10.205918593 Hartree
164	CR(1)C5 s(100.00%)	0.999993280	-10.205918593 Hartree
165	LP(1)N1 s(18.22%)p4.48(81.64%)d0.01(0.13%)	0.808851262	-0.239692784 Hartree
166	LP(1)C2 s(46.36%)p1.16(53.59%)d0.00(0.05%)	0.647496388	-0.285115626 Hartree
167	LP(2)C2 s(0.54%)p99.99(99.44%)d0.03(0.02%)	0.354297012	0.030633934 Hartree
168	LP(1)N3 s(18.22%)p4.48(81.64%)d0.01(0.13%)	0.617861298	-0.270999679 Hartree
169	BD(1)N1(C2) 1s(30.12%)p2.31(69.57%)d0.01(0.31%)	0.371428741	-0.015014773 Hartree
170	BD(1)C2(N1) 2s(26.89%)p2.71(72.83%)d0.01(0.28%)	0.723013503	-0.322897222 Hartree
171	BD(1)N1(C5) 1s(30.29%)p2.29(69.45%)d0.01(0.25%)	0.287013578	0.098622700 Hartree
172	BD(1)C5(N1) 5s(27.69%)p2.61(72.16%)d0.01(0.15%)	0.353877759	0.032888410 Hartree
173	BD(1)N1(H9) 1s(21.19%)p3.71(78.63%)d0.01(0.18%)	0.647443063	-0.285152695 Hartree
174	BD(1)H9(N1) 9s(99.93%)p0.00(0.07%)	0.254180160	-0.028895446 Hartree
175	BD(1)C2(N3) 2s(26.89%)p2.71(72.83%)d0.01(0.28%)	0.826529641	-0.247540627 Hartree
176	BD(1)N3(C2) 3s(30.12%)p2.31(69.57%)d0.01(0.31%)	0.613200791	-0.269202362 Hartree
177	BD(1)N3(C4) 3s(30.29%)p2.29(69.45%)d0.01(0.25%)	0.371428741	-0.015014773 Hartree
178	BD(1)C4(N3) 4s(27.69%)p2.61(72.16%)d0.01(0.15%)	0.710040208	-0.316721272 Hartree
179	BD(1)N3(H8) 3s(21.19%)p3.71(78.63%)d0.01(0.18%)	0.287013578	0.098622700 Hartree
180	BD(1)H8(N3) 8s(99.93%)p0.00(0.07%)	0.500337993	-0.013237762 Hartree
181	BD(1)C4(C5) 4s(36.97%)p1.70(62.87%)d0.00(0.16%)	0.500337993	-0.013237762 Hartree
182	BD(1)C5(C4) 5s(36.97%)p1.70(62.87%)d0.00(0.16%)	0.532771269	-0.130405121 Hartree
183	BD(2)C4(C5) 4s(2.40%)p40.58(97.49%)d0.04(0.10%)	0.532771269	-0.130405121 Hartree
184	BD(2)C5(C4) 5s(2.40%)p40.58(97.49%)d0.04(0.10%)	0.605531226	-0.143753099 Hartree
185	BD(1)C4(H7) 4s(32.85%)p2.04(67.11%)d0.00(0.04%)	0.392399550	0.045557110 Hartree
186	BD(1)H7(C4) 7s(99.93%)p0.00(0.07%)	0.605531226	-0.143753099 Hartree
187	BD(1)C5(H6) 5s(32.85%)p2.04(67.11%)d0.00(0.04%)	0.392399550	0.045557110 Hartree
188	BD(1)H6(C5) 6s(99.93%)p0.00(0.07%)	0.043172228	0.023347290 Hartree
189	RY(1)N1 s(2.37%)p36.09(85.62%)d5.06(12.01%)	0.001379255	0.561339727 Hartree
190	RY(2)N1 s(5.94%)p11.44(67.98%)d4.39(26.08%)	0.000690884	1.248928573 Hartree
191	RY(3)N1 s(8.83%)p4.04(35.70%)d6.28(55.47%)	0.000269636	1.334612579 Hartree
192	RY(4)N1 s(14.48%)p4.26(61.64%)d1.65(23.89%)	0.000208988	1.581392334 Hartree
193	RY(5)N1 s(22.60%)p1.76(39.78%)d1.67(37.63%)	0.000095654	1.939075648 Hartree
194	RY(6)N1 s(25.70%)p1.07(27.60%)d1.82(46.70%)	0.000072298	1.764242469 Hartree
195	RY(7)N1 s(1.72%)p31.61(54.36%)d25.54(43.92%)	0.000032021	1.310033085 Hartree
196	RY(8)N1 s(8.81%)p4.15(36.61%)d6.19(54.58%)	0.000006469	2.362867692 Hartree
197	RY(9)N1 s(8.10%)p4.33(35.03%)d7.02(56.87%)	0.000000000	22.562415981 Hartree
198	RY(10)N1 s(14.56%)p1.80(26.21%)d4.07(59.23%)	0.000000000	5.743103419 Hartree
199	RY(11)N1 s(5.00%)p8.80(44.01%)d10.19(50.98%)	0.000000000	2.545365350 Hartree
200	RY(12)N1 s(59.07%)p0.33(19.34%)d0.37(21.60%)	0.000000742	2.139934202 Hartree
201	RY(13)N1 s(9.81%)p4.56(44.73%)d4.63(45.46%)	0.000001073	2.956607898 Hartree
202	RY(14)N1 s(11.66%)p4.76(55.56%)d2.81(32.77%)	0.000000000	2.635988888 Hartree
203	RY(15)N1 s(10.28%)p3.27(33.59%)d5.46(56.13%)	0.000000000	4.158485203 Hartree
204	RY(16)N1 s(24.56%)p1.24(30.41%)d1.83(45.03%)	0.000000000	1.681671843 Hartree
205	RY(17)N1 s(4.88%)p8.30(40.52%)d11.19(54.60%)	0.000000239	3.337707792 Hartree
206	RY(18)N1 s(38.52%)p0.58(22.32%)d1.02(39.16%)	0.000000000	3.532780039 Hartree
207	RY(19)N1 s(4.80%)p3.45(16.54%)d16.40(78.66%)	0.000000000	4.424910993 Hartree
208	RY(20)N1 s(6.00%)p9.32(55.95%)d6.34(38.05%)	0.000000008	4.188689329 Hartree
209	RY(21)N1 s(6.78%)p8.38(56.86%)d5.36(36.36%)	0.000000053	2.863392979 Hartree
210	RY(22)N1 s(5.71%)p1.81(10.34%)d14.70(83.95%)	0.000000000	12.709254287 Hartree
211	RY(1)C2 s(18.00%)p4.09(73.62%)d0.47(8.38%)	0.001790356	1.091431302 Hartree
212	RY(2)C2 s(2.15%)p39.71(85.48%)d5.74(12.36%)	0.000804177	0.731235796 Hartree
213	RY(3)C2 s(0.00%)p1.00(85.56%)d0.17(14.44%)	0.000543184	0.871600228 Hartree
214	RY(4)C2 s(0.00%)p1.00(41.42%)d1.41(58.58%)	0.000468168	1.477481298 Hartree
215	RY(5)C2 s(39.99%)p0.42(16.74%)d1.08(43.27%)	0.000186550	1.258262120 Hartree
216	RY(6)C2 s(67.14%)p0.09(6.31%)d0.40(26.55%)	0.000142007	3.296294733 Hartree
217	RY(7)C2 s(0.00%)p1.00(11.32%)d7.84(88.68%)	0.000056589	1.346541310 Hartree
218	RY(8)C2 s(1.71%)p21.44(36.57%)d36.19(61.73%)	0.000014653	1.855715147 Hartree
219	RY(9)C2 s(17.99%)p0.65(11.68%)d3.91(70.33%)	0.000002279	2.981840104 Hartree
220	RY(10)C2 s(0.00%)p1.00(10.50%)d8.52(89.50%)	0.000000150	1.276434806 Hartree
221	RY(11)C2 s(5.78%)p14.89(85.99%)d1.43(8.24%)	0.000000000	2.905331024 Hartree
222	RY(12)C2 s(22.33%)p2.76(61.72%)d0.71(15.95%)	0.000000000	16.565028228 Hartree
223	RY(13)C2 s(10.00%)p4.48(44.77%)d4.52(45.23%)	0.000000000	1.990741821 Hartree
224	RY(14)C2 s(1.56%)p5.72(8.90%)d57.53(89.54%)	0.000000000	3.422313591 Hartree
225	RY(15)C2 s(29.42%)p1.92(56.42%)d0.48(14.16%)	0.000000000	3.520529460 Hartree
226	RY(16)C2 s(20.62%)p0.99(20.43%)d2.86(58.94%)	0.000000000	0.379381303 Hartree
227	RY(17)C2 s(0.00%)p1.00(31.29%)d2.20(68.71%)	0.000000000	1.089864734 Hartree
228	RY(18)C2 s(0.00%)p1.00(34.57%)d1.89(65.43%)	0.000000136	2.486418682 Hartree
229	RY(19)C2 s(19.33%)p1.82(35.17%)d2.35(45.50%)	0.000000002	2.157585758 Hartree
230	RY(20)C2 s(2.03%)p9.57(19.42%)d38.70(78.55%)	0.000000075	2.495666337 Hartree
231	RY(21)C2 s(6.76%)p11.79(79.72%)d2.00(13.52%)	0.000000000	3.645976926 Hartree
232	RY(22)C2 s(34.54%)p1.27(43.71%)d0.63(21.76%)	0.000000000	1.968552867 Hartree
233	RY(1)N3 s(2.37%)p36.09(85.62%)d5.06(12.01%)	0.001379255	0.561340059 Hartree
234	RY(2)N3 s(5.94%)p11.44(67.98%)d4.39(26.08%)	0.000697145	1.250922131 Hartree
235	RY(3)N3 s(8.83%)p4.04(35.70%)d6.28(55.47%)	0.000270289	1.342734575 Hartree
236	RY(4)N3 s(14.48%)p4.26(61.64%)d1.65(23.89%)	0.000210106	1.570450149 Hartree
237	RY(5)N3 s(22.60%)p1.76(39.78%)d1.67(37.63%)	0.000096181	1.935593304 Hartree
238	RY(6)N3 s(25.70%)p1.07(27.60%)d1.82(46.70%)	0.000072485	1.768998208 Hartree
239	RY(7)N3 s(1.72%)p31.61(54.36%)d25.54(43.92%)	0.000032024	1.309597716 Hartree
240	RY(8)N3 s(8.81%)p4.15(36.61%)d6.19(54.58%)	0.000006469	2.362770597 Hartree
241	RY(9)N3 s(8.10%)p4.33(35.03%)d7.02(56.87%)	0.000001073	2.956613998 Hartree
242	RY(10)N3 s(14.56%)p1.80(26.21%)d4.07(59.23%)	0.000000000	8.452447652 Hartree
243	RY(11)N3 s(5.00%)p8.80(44.01%)d10.19(50.98%)	0.000000000	7.694832893 Hartree
244	RY(12)N3 s(54.76%)p0.49(27.01%)d0.33(18.23%)	0.000000000	14.736986709 Hartree
245	RY(13)N3 s(9.81%)p4.56(44.73%)d4.63(45.46%)	0.000000000	2.403830469 Hartree
246	RY(14)N3 s(11.66%)p4.76(55.56%)d2.81(32.77%)	0.000000000	3.946934531 Hartree
247	RY(15)N3 s(8.01%)p5.05(40.48%)d6.43(51.51%)	0.000000053	2.863393716 Hartree
248	RY(16)N3 s(1.38%)p30.96(42.81%)d40.36(55.81%)	0.000000239	3.337708357 Hartree
249	RY(17)N3 s(0.78%)p42.65(33.18%)d84.89(66.04%)	0.000000000	5.404344755 Hartree
250	RY(18)N3 s(38.52%)p0.58(22.32%)d1.02(39.16%)	0.000000000	9.265085304 Hartree
251	RY(19)N3 s(2.56%)p9.18(23.50%)d28.88(73.94%)	0.000000000	3.595078870 Hartree
252	RY(20)N3 s(46.80%)p0.67(31.48%)d0.46(21.72%)	0.000000008	4.188698387 Hartree
253	RY(21)N3 s(6.78%)p8.38(56.86%)d5.36(36.36%)	0.000000742	2.139924631 Hartree
254	RY(22)N3 s(1.01%)p8.12(8.22%)d89.56(90.76%)	0.000000000	4.494424958 Hartree
255	RY(1)C4 s(35.97%)p1.39(49.91%)d0.39(14.12%)	0.001765887	1.684742305 Hartree
256	RY(2)C4 s(19.54%)p2.62(51.11%)d1.50(29.34%)	0.001037930	0.906638527 Hartree
257	RY(3)C4 s(2.29%)p35.41(81.08%)d7.26(16.63%)	0.000848121	0.936439637 Hartree
258	RY(4)C4 s(11.90%)p5.96(70.96%)d1.44(17.14%)	0.000372384	1.713332260 Hartree
259	RY(5)C4 s(18.33%)p1.08(19.84%)d3.37(61.83%)	0.000195917	1.937235680 Hartree
260	RY(6)C4 s(35.24%)p0.45(15.74%)d1.39(49.02%)	0.000100529	3.994729335 Hartree
261	RY(7)C4 s(7.94%)p4.52(35.90%)d7.07(56.16%)	0.000045396	1.812312559 Hartree
262	RY(8)C4 s(3.85%)p13.70(52.79%)d11.25(43.36%)	0.000025783	2.081918350 Hartree
263	RY(9)C4 s(9.85%)p2.67(26.26%)d6.49(63.89%)	0.000000102	2.269584888 Hartree
264	RY(10)C4 s(5.26%)p1.78(9.37%)d16.23(85.37%)	0.000000017	2.209199507 Hartree
265	RY(11)C4 s(1.12%)p51.95(58.33%)d36.11(40.54%)	0.000000000	5.710373536 Hartree
266	RY(12)C4 s(29.97%)p0.56(16.80%)d1.78(53.23%)	0.000000000	1.457040801 Hartree
267	RY(13)C4 s(7.75%)p8.39(65.03%)d3.51(27.22%)	0.000000000	1.593421926 Hartree
268	RY(14)C4 s(2.52%)p10.99(27.73%)d27.66(69.75%)	0.000000000	2.250757163 Hartree
269	RY(15)C4 s(77.90%)p0.18(13.69%)d0.11(8.41%)	0.000000000	3.163909561 Hartree
270	RY(16)C4 s(7.22%)p6.78(48.95%)d6.07(43.83%)	0.000000000	2.982668985 Hartree
271	RY(17)C4 s(2.13%)p32.69(69.65%)d13.25(28.22%)	0.000000000	12.394206573 Hartree
272	RY(18)C4 s(7.11%)p4.86(34.55%)d8.21(58.34%)	0.000000000	2.878948397 Hartree
273	RY(19)C4 s(2.49%)p18.88(46.93%)d20.35(50.58%)	0.000000268	2.457685162 Hartree
274	RY(20)C4 s(5.54%)p7.11(39.40%)d9.93(55.05%)	0.000001195	2.571584097 Hartree
275	RY(21)C4 s(2.42%)p8.97(21.70%)d31.36(75.88%)	0.000000000	2.385723294 Hartree
276	RY(22)C4 s(3.74%)p11.93(44.64%)d13.79(51.62%)	0.000000848	2.663276103 Hartree
277	RY(1)C5 s(35.97%)p1.39(49.91%)d0.39(14.12%)	0.001765887	1.684742303 Hartree
278	RY(2)C5 s(19.54%)p2.62(51.11%)d1.50(29.34%)	0.001037930	0.906638527 Hartree
279	RY(3)C5 s(2.29%)p35.41(81.08%)d7.26(16.63%)	0.000848121	0.936439637 Hartree
280	RY(4)C5 s(11.90%)p5.96(70.96%)d1.44(17.14%)	0.000372384	1.713332257 Hartree
281	RY(5)C5 s(18.33%)p1.08(19.84%)d3.37(61.83%)	0.000195917	1.937235680 Hartree
282	RY(6)C5 s(35.24%)p0.45(15.74%)d1.39(49.02%)	0.000100529	3.994729345 Hartree
283	RY(7)C5 s(7.94%)p4.52(35.90%)d7.07(56.16%)	0.000045396	1.812312562 Hartree
284	RY(8)C5 s(3.85%)p13.70(52.79%)d11.25(43.36%)	0.000025783	2.081918350 Hartree
285	RY(9)C5 s(9.85%)p2.67(26.26%)d6.49(63.89%)	0.000000102	2.269584161 Hartree
286	RY(10)C5 s(5.26%)p1.78(9.37%)d16.23(85.37%)	0.000000017	2.209206968 Hartree
287	RY(11)C5 s(1.12%)p51.95(58.33%)d36.10(40.54%)	0.000000000	2.641438490 Hartree
288	RY(12)C5 s(29.97%)p0.56(16.80%)d1.78(53.23%)	0.000000000	2.324141441 Hartree
289	RY(13)C5 s(1.93%)p30.71(59.12%)d20.23(38.95%)	0.000000000	1.914659993 Hartree
290	RY(14)C5 s(1.20%)p33.98(40.89%)d48.12(57.91%)	0.000000000	1.958234469 Hartree
291	RY(15)C5 s(70.66%)p0.20(14.37%)d0.21(14.97%)	0.000000000	2.818051969 Hartree
292	RY(16)C5 s(4.96%)p3.01(14.91%)d16.14(80.12%)	0.000000000	3.005114972 Hartree
293	RY(17)C5 s(2.87%)p25.17(72.21%)d8.69(24.92%)	0.000000000	11.188343719 Hartree
294	RY(18)C5 s(7.11%)p4.86(34.55%)d8.21(58.34%)	0.000000000	2.284812106 Hartree
295	RY(19)C5 s(18.84%)p2.58(48.61%)d1.73(32.56%)	0.000000268	2.457691316 Hartree
296	RY(20)C5 s(5.54%)p7.11(39.40%)d9.93(55.05%)	0.000001195	2.571583743 Hartree
297	RY(21)C5 s(2.42%)p8.97(21.70%)d31.36(75.88%)	0.000000000	6.682239708 Hartree
298	RY(22)C5 s(3.29%)p20.22(66.49%)d9.19(30.22%)	0.000000848	2.663276933 Hartree
299	RY(1)H6 s(95.91%)p0.04(4.09%)	0.000324963	1.197236694 Hartree
300	RY(2)H6 s(60.62%)p0.65(39.38%)	0.000107525	1.934112339 Hartree
301	RY(3)H6 s(6.83%)p13.63(93.17%)	0.000064341	1.845199923 Hartree
302	RY(4)H6 s(35.80%)p1.79(64.20%)	0.000025465	2.181974488 Hartree
303	RY(5)H6 s(0.91%)p99.99(99.09%)	0.000011551	2.134355570 Hartree
304	RY(1)H7 s(95.91%)p0.04(4.09%)	0.000324963	1.197236694 Hartree
305	RY(2)H7 s(60.62%)p0.65(39.38%)	0.000107525	1.934112339 Hartree
306	RY(3)H7 s(6.83%)p13.63(93.17%)	0.000064341	1.845199923 Hartree
307	RY(4)H7 s(35.80%)p1.79(64.20%)	0.000025465	2.181974488 Hartree
308	RY(5)H7 s(0.91%)p99.99(99.09%)	0.000011551	2.134355570 Hartree
309	RY(1)H8 s(98.43%)p0.02(1.57%)	0.000458971	0.816658183 Hartree
310	RY(2)H8 s(21.24%)p3.71(78.76%)	0.000279138	1.926303499 Hartree
311	RY(3)H8 s(62.37%)p0.60(37.63%)	0.000085658	2.143112146 Hartree
312	RY(4)H8 s(0.96%)p99.99(99.04%)	0.000027252	2.066166913 Hartree
313	RY(5)H8 s(17.08%)p4.86(82.92%)	0.000004220	2.428096540 Hartree
314	RY(1)H9 s(98.43%)p0.02(1.57%)	0.000458971	0.816658183 Hartree
315	RY(2)H9 s(21.24%)p3.71(78.76%)	0.000279138	1.926303499 Hartree
316	RY(3)H9 s(62.37%)p0.60(37.63%)	0.000085658	2.143112146 Hartree
317	RY(4)H9 s(0.96%)p99.99(99.04%)	0.000027252	2.066166912 Hartree
318	RY(5)H9 s(17.08%)p4.86(82.92%)	0.000004220	2.428096540 Hartree

Natural Bond Orbitals

Display Range		- / 318
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	276	0.999997072	-14.346101580 Hartree
2	CR(1)C2	277	0.999993316	-10.231840795 Hartree
3	CR(1)N3	278	0.999997072	-14.346101580 Hartree
4	CR(1)C4	279	0.999993278	-10.206672122 Hartree
5	CR(1)C5	280	0.999993278	-10.206672122 Hartree
6	LP(1)N1	281	0.943690497	-0.319707955 Hartree
7	LP(1)C2	282	0.980038312	-0.352220761 Hartree
8	LP(2)C2	283	0.936228078	-0.194836119 Hartree
9	LP(1)N3	284	0.943690497	-0.319707955 Hartree
10	BD(1)N1-C2	285, 286	0.993879016	-0.674765171 Hartree
11	BD(1)N1-C5	287, 288	0.994173001	-0.670525816 Hartree
12	BD(1)N1-H9	289, 290	0.989676300	-0.594985080 Hartree
13	BD(1)C2-N3	291, 292	0.993879016	-0.674765171 Hartree
14	BD(1)N3-C4	293, 294	0.994173001	-0.670525816 Hartree
15	BD(1)N3-H8	295, 296	0.989676300	-0.594985080 Hartree
16	BD(1)C4-C5	297, 298	0.995796086	-0.615581266 Hartree
17	BD(2)C4-C5	299, 300	0.982216482	-0.311997566 Hartree
18	BD(1)C4-H7	301, 302	0.992464696	-0.515675540 Hartree
19	BD(1)C5-H6	303, 304	0.992464696	-0.515675540 Hartree
20	BD*(1)N1-C2		0.009778158	0.408711047 Hartree
21	BD*(1)N1-C5		0.013157661	0.384293952 Hartree
22	BD*(1)N1-H9		0.036245113	0.372932476 Hartree
23	BD*(1)C2-N3		0.009778158	0.408711047 Hartree
24	BD*(1)N3-C4		0.013157661	0.384293952 Hartree
25	BD*(1)N3-H8		0.036245113	0.372932476 Hartree
26	BD*(1)C4-C5		0.017866088	0.567862875 Hartree
27	BD*(2)C4-C5		0.077057766	0.064267268 Hartree
28	BD*(1)C4-H7		0.009056547	0.414759943 Hartree
29	BD*(1)C5-H6		0.009056547	0.414759943 Hartree
30	RY(1)N1	305	0.004117692	0.771327323 Hartree
31	RY(2)N1	306	0.001021655	1.254320462 Hartree
32	RY(3)N1	307	0.000360116	1.373156837 Hartree
33	RY(4)N1	308	0.000293305	1.443055860 Hartree
34	RY(5)N1	309	0.000236960	1.586265873 Hartree
35	RY(6)N1	310	0.000135185	2.067198969 Hartree
36	RY(7)N1	311	0.000070651	1.966853742 Hartree
37	RY(8)N1	312	0.000058219	2.158755666 Hartree
38	RY(9)N1	313	0.000024195	1.516252522 Hartree
39	RY(10)N1	314	0.000005249	3.112643448 Hartree
40	RY(11)N1	315	0.000001610	2.922423036 Hartree
41	RY(12)N1	316	0.000000000	20.193838183 Hartree
42	RY(13)N1	317	0.000000165	4.166485216 Hartree
43	RY(14)N1	318	0.000000049	3.047415738 Hartree
44	RY(15)N1	319	0.000000000	4.981855228 Hartree
45	RY(16)N1	320	0.000000000	10.067750597 Hartree
46	RY(17)N1	321	0.000000000	5.380665426 Hartree
47	RY(18)N1	322	0.000000563	2.016439072 Hartree
48	RY(19)N1	323	0.000000000	4.354708946 Hartree
49	RY(20)N1	324	0.000000000	3.912707968 Hartree
50	RY(21)N1	325	0.000000008	3.550246369 Hartree
51	RY(22)N1	326	0.000000000	5.579158668 Hartree
52	RY(1)C2	327	0.004371141	0.795243435 Hartree
53	RY(2)C2	328	0.002000105	0.832142892 Hartree
54	RY(3)C2	329	0.001060666	0.914122351 Hartree
55	RY(4)C2	330	0.000397471	1.827953725 Hartree
56	RY(5)C2	331	0.000387053	1.008827368 Hartree
57	RY(6)C2	332	0.000218981	1.278537422 Hartree
58	RY(7)C2	333	0.000163512	3.118409542 Hartree
59	RY(8)C2	334	0.000083435	1.919748935 Hartree
60	RY(9)C2	335	0.000027452	1.473204392 Hartree
61	RY(10)C2	336	0.000018442	1.908821846 Hartree
62	RY(11)C2	337	0.000000000	2.772690726 Hartree
63	RY(12)C2	338	0.000000000	4.335010900 Hartree
64	RY(13)C2	339	0.000000000	1.432576244 Hartree
65	RY(14)C2	340	0.000000000	3.254252235 Hartree
66	RY(15)C2	341	0.000000000	4.666448901 Hartree
67	RY(16)C2	342	0.000000119	2.062294915 Hartree
68	RY(17)C2	343	0.000000152	2.418736335 Hartree
69	RY(18)C2	344	0.000000002	2.009144020 Hartree
70	RY(19)C2	345	0.000000036	3.332511245 Hartree
71	RY(20)C2	346	0.000000000	2.986529709 Hartree
72	RY(21)C2	347	0.000000466	3.915153834 Hartree
73	RY(22)C2	348	0.000000000	9.571771520 Hartree
74	RY(1)N3	349	0.004117692	0.771327324 Hartree
75	RY(2)N3	350	0.001021655	1.254320465 Hartree
76	RY(3)N3	351	0.000360116	1.373156836 Hartree
77	RY(4)N3	352	0.000293305	1.443055860 Hartree
78	RY(5)N3	353	0.000236960	1.586265873 Hartree
79	RY(6)N3	354	0.000135185	2.067198968 Hartree
80	RY(7)N3	355	0.000070651	1.966853741 Hartree
81	RY(8)N3	356	0.000058219	2.158755664 Hartree
82	RY(9)N3	357	0.000024195	1.516252524 Hartree
83	RY(10)N3	358	0.000005249	3.112643471 Hartree
84	RY(11)N3	359	0.000001610	2.922422942 Hartree
85	RY(12)N3	360	0.000000000	20.497498248 Hartree
86	RY(13)N3	361	0.000000165	4.166485531 Hartree
87	RY(14)N3	362	0.000000049	3.047417809 Hartree
88	RY(15)N3	363	0.000000000	3.446507055 Hartree
89	RY(16)N3	364	0.000000000	1.522941674 Hartree
90	RY(17)N3	365	0.000000000	4.465769941 Hartree
91	RY(18)N3	366	0.000000563	2.016439045 Hartree
92	RY(19)N3	367	0.000000000	3.958113318 Hartree
93	RY(20)N3	368	0.000000000	16.216832095 Hartree
94	RY(21)N3	369	0.000000008	3.550247359 Hartree
95	RY(22)N3	370	0.000000000	4.363019415 Hartree
96	RY(1)C4	371	0.002446448	2.126226094 Hartree
97	RY(2)C4	372	0.001647638	1.334691203 Hartree
98	RY(3)C4	373	0.000862538	1.034695112 Hartree
99	RY(4)C4	374	0.000687489	0.948437724 Hartree
100	RY(5)C4	375	0.000460355	1.892508351 Hartree
101	RY(6)C4	376	0.000242867	1.742258098 Hartree
102	RY(7)C4	377	0.000117624	2.784098640 Hartree
103	RY(8)C4	378	0.000071462	2.896720582 Hartree
104	RY(9)C4	379	0.000037933	2.318953390 Hartree
105	RY(10)C4	380	0.000023455	1.881829367 Hartree
106	RY(11)C4	381	0.000000111	2.846385098 Hartree
107	RY(12)C4	382	0.000000602	1.397773083 Hartree
108	RY(13)C4	383	0.000000000	2.993615889 Hartree
109	RY(14)C4	384	0.000000000	3.076590294 Hartree
110	RY(15)C4	385	0.000000000	14.504321668 Hartree
111	RY(16)C4	386	0.000000000	1.852538462 Hartree
112	RY(17)C4	387	0.000000000	2.388358282 Hartree
113	RY(18)C4	388	0.000000078	2.597427986 Hartree
114	RY(19)C4	389	0.000000000	3.148392351 Hartree
115	RY(20)C4	390	0.000000017	2.201875594 Hartree
116	RY(21)C4	391	0.000001012	3.404213041 Hartree
117	RY(22)C4	392	0.000000000	2.655466508 Hartree
118	RY(1)C5	393	0.002446448	2.126226088 Hartree
119	RY(2)C5	394	0.001647638	1.334691203 Hartree
120	RY(3)C5	395	0.000862538	1.034695112 Hartree
121	RY(4)C5	396	0.000687489	0.948437722 Hartree
122	RY(5)C5	397	0.000460355	1.892508353 Hartree
123	RY(6)C5	398	0.000242867	1.742258096 Hartree
124	RY(7)C5	399	0.000117624	2.784098636 Hartree
125	RY(8)C5	400	0.000071462	2.896720601 Hartree
126	RY(9)C5	401	0.000037933	2.318953355 Hartree
127	RY(10)C5	402	0.000023455	1.881829389 Hartree
128	RY(11)C5	403	0.000000111	2.846392372 Hartree
129	RY(12)C5	404	0.000000602	1.397773318 Hartree
130	RY(13)C5	405	0.000000000	2.840368617 Hartree
131	RY(14)C5	406	0.000000000	2.439251028 Hartree
132	RY(15)C5	407	0.000000000	11.742720960 Hartree
133	RY(16)C5	408	0.000000000	2.917889662 Hartree
134	RY(17)C5	409	0.000000000	2.620234577 Hartree
135	RY(18)C5	410	0.000000078	2.597453483 Hartree
136	RY(19)C5	411	0.000000000	7.112776144 Hartree
137	RY(20)C5	412	0.000000017	2.201874724 Hartree
138	RY(21)C5	413	0.000001012	3.404211888 Hartree
139	RY(22)C5	414	0.000000000	0.946011491 Hartree
140	RY(1)H6	415	0.000559110	0.599621536 Hartree
141	RY(2)H6	416	0.000187965	2.534582603 Hartree
142	RY(3)H6	417	0.000089024	1.836234613 Hartree
143	RY(4)H6	418	0.000029117	2.209460837 Hartree
144	RY(5)H6	419	0.000014245	2.109272739 Hartree
145	RY(1)H7	420	0.000559110	0.599621536 Hartree
146	RY(2)H7	421	0.000187965	2.534582603 Hartree
147	RY(3)H7	422	0.000089024	1.836234613 Hartree
148	RY(4)H7	423	0.000029117	2.209460837 Hartree
149	RY(5)H7	424	0.000014245	2.109272739 Hartree
150	RY(1)H8	425	0.004647092	0.595062629 Hartree
151	RY(2)H8	426	0.000281454	1.969242024 Hartree
152	RY(3)H8	427	0.000117236	2.410391564 Hartree
153	RY(4)H8	428	0.000069293	1.965284636 Hartree
154	RY(5)H8	429	0.000006293	2.400621012 Hartree
155	RY(1)H9	430	0.004647092	0.595062629 Hartree
156	RY(2)H9	431	0.000281454	1.969242024 Hartree
157	RY(3)H9	432	0.000117236	2.410391564 Hartree
158	RY(4)H9	433	0.000069293	1.965284636 Hartree
159	RY(5)H9	434	0.000006293	2.400621012 Hartree
160	CR(1)N1	435	0.999996878	-14.341570086 Hartree
161	CR(1)C2	436	0.999993022	-10.204217610 Hartree
162	CR(1)N3	437	0.999996878	-14.341570086 Hartree
163	CR(1)C4	438	0.999993280	-10.205918593 Hartree
164	CR(1)C5	439	0.999993280	-10.205918593 Hartree
165	LP(1)N1	440	0.808851262	-0.239692784 Hartree
166	LP(1)C2	441	0.995074840	-0.665471047 Hartree
167	LP(2)C2	442	0.981386848	-0.672734954 Hartree
168	LP(1)N3	443	0.992798251	-0.603989562 Hartree
169	BD(1)N1-C2	444, 445	0.995040534	-0.666180737 Hartree
170	BD(1)N1-C5	446, 447	0.947702903	-0.298609021 Hartree
171	BD(1)N1-H9	448, 449	0.980667285	-0.674628079 Hartree
172	BD(1)C2-N3	450, 451	0.990439713	-0.609786246 Hartree
173	BD(1)N3-C4	452, 453	0.992740839	-0.637628044 Hartree
174	BD(1)N3-H8	454, 455	0.961196994	-0.284557735 Hartree
175	BD(1)C4-C5	456, 457	0.990535838	-0.514797246 Hartree
176	BD(2)C4-C5	458, 459	0.990535838	-0.514797246 Hartree
177	BD(1)C4-H7	460, 461	0.043172228	0.023347290 Hartree
178	BD(1)C5-H6	462, 463	0.006718560	0.410989354 Hartree
179	BD*(1)N1-C2		0.007903192	0.386720503 Hartree
180	BD*(1)N1-C5		0.017228830	0.379715041 Hartree
181	BD*(1)N1-H9		0.006280288	0.413916451 Hartree
182	BD*(1)C2-N3		0.133006898	0.022172948 Hartree
183	BD*(1)N3-C4		0.003962247	0.390410944 Hartree
184	BD*(1)N3-H8		0.006614072	0.391687674 Hartree
185	BD*(1)C4-C5		0.007935148	0.611152520 Hartree
186	BD*(2)C4-C5		0.104345544	0.023747493 Hartree
187	BD*(1)C4-H7		0.007394938	0.416601257 Hartree
188	BD*(1)C5-H6		0.007394938	0.416601257 Hartree
189	RY(1)N1	464	0.001379255	0.561339727 Hartree
190	RY(2)N1	465	0.000690884	1.248928573 Hartree
191	RY(3)N1	466	0.000269636	1.334612579 Hartree
192	RY(4)N1	467	0.000208988	1.581392334 Hartree
193	RY(5)N1	468	0.000095654	1.939075648 Hartree
194	RY(6)N1	469	0.000072298	1.764242469 Hartree
195	RY(7)N1	470	0.000032021	1.310033085 Hartree
196	RY(8)N1	471	0.000006469	2.362867692 Hartree
197	RY(9)N1	472	0.000000000	22.562415981 Hartree
198	RY(10)N1	473	0.000000000	5.743103419 Hartree
199	RY(11)N1	474	0.000000000	2.545365350 Hartree
200	RY(12)N1	475	0.000000742	2.139934202 Hartree
201	RY(13)N1	476	0.000001073	2.956607898 Hartree
202	RY(14)N1	477	0.000000000	2.635988888 Hartree
203	RY(15)N1	478	0.000000000	4.158485203 Hartree
204	RY(16)N1	479	0.000000000	1.681671843 Hartree
205	RY(17)N1	480	0.000000239	3.337707792 Hartree
206	RY(18)N1	481	0.000000000	3.532780039 Hartree
207	RY(19)N1	482	0.000000000	4.424910993 Hartree
208	RY(20)N1	483	0.000000008	4.188689329 Hartree
209	RY(21)N1	484	0.000000053	2.863392979 Hartree
210	RY(22)N1	485	0.000000000	12.709254287 Hartree
211	RY(1)C2	486	0.001790356	1.091431302 Hartree
212	RY(2)C2	487	0.000804177	0.731235796 Hartree
213	RY(3)C2	488	0.000543184	0.871600228 Hartree
214	RY(4)C2	489	0.000468168	1.477481298 Hartree
215	RY(5)C2	490	0.000186550	1.258262120 Hartree
216	RY(6)C2	491	0.000142007	3.296294733 Hartree
217	RY(7)C2	492	0.000056589	1.346541310 Hartree
218	RY(8)C2	493	0.000014653	1.855715147 Hartree
219	RY(9)C2	494	0.000002279	2.981840104 Hartree
220	RY(10)C2	495	0.000000150	1.276434806 Hartree
221	RY(11)C2	496	0.000000000	2.905331024 Hartree
222	RY(12)C2	497	0.000000000	16.565028228 Hartree
223	RY(13)C2	498	0.000000000	1.990741821 Hartree
224	RY(14)C2	499	0.000000000	3.422313591 Hartree
225	RY(15)C2	500	0.000000000	3.520529460 Hartree
226	RY(16)C2	501	0.000000000	0.379381303 Hartree
227	RY(17)C2	502	0.000000000	1.089864734 Hartree
228	RY(18)C2	503	0.000000136	2.486418682 Hartree
229	RY(19)C2	504	0.000000002	2.157585758 Hartree
230	RY(20)C2	505	0.000000075	2.495666337 Hartree
231	RY(21)C2	506	0.000000000	3.645976926 Hartree
232	RY(22)C2	507	0.000000000	1.968552867 Hartree
233	RY(1)N3	508	0.001379255	0.561340059 Hartree
234	RY(2)N3	509	0.000697145	1.250922131 Hartree
235	RY(3)N3	510	0.000270289	1.342734575 Hartree
236	RY(4)N3	511	0.000210106	1.570450149 Hartree
237	RY(5)N3	512	0.000096181	1.935593304 Hartree
238	RY(6)N3	513	0.000072485	1.768998208 Hartree
239	RY(7)N3	514	0.000032024	1.309597716 Hartree
240	RY(8)N3	515	0.000006469	2.362770597 Hartree
241	RY(9)N3	516	0.000001073	2.956613998 Hartree
242	RY(10)N3	517	0.000000000	8.452447652 Hartree
243	RY(11)N3	518	0.000000000	7.694832893 Hartree
244	RY(12)N3	519	0.000000000	14.736986709 Hartree
245	RY(13)N3	520	0.000000000	2.403830469 Hartree
246	RY(14)N3	521	0.000000000	3.946934531 Hartree
247	RY(15)N3	522	0.000000053	2.863393716 Hartree
248	RY(16)N3	523	0.000000239	3.337708357 Hartree
249	RY(17)N3	524	0.000000000	5.404344755 Hartree
250	RY(18)N3	525	0.000000000	9.265085304 Hartree
251	RY(19)N3	526	0.000000000	3.595078870 Hartree
252	RY(20)N3	527	0.000000008	4.188698387 Hartree
253	RY(21)N3	528	0.000000742	2.139924631 Hartree
254	RY(22)N3	529	0.000000000	4.494424958 Hartree
255	RY(1)C4	530	0.001765887	1.684742305 Hartree
256	RY(2)C4	531	0.001037930	0.906638527 Hartree
257	RY(3)C4	532	0.000848121	0.936439637 Hartree
258	RY(4)C4	533	0.000372384	1.713332260 Hartree
259	RY(5)C4	534	0.000195917	1.937235680 Hartree
260	RY(6)C4	535	0.000100529	3.994729335 Hartree
261	RY(7)C4	536	0.000045396	1.812312559 Hartree
262	RY(8)C4	537	0.000025783	2.081918350 Hartree
263	RY(9)C4	538	0.000000102	2.269584888 Hartree
264	RY(10)C4	539	0.000000017	2.209199507 Hartree
265	RY(11)C4	540	0.000000000	5.710373536 Hartree
266	RY(12)C4	541	0.000000000	1.457040801 Hartree
267	RY(13)C4	542	0.000000000	1.593421926 Hartree
268	RY(14)C4	543	0.000000000	2.250757163 Hartree
269	RY(15)C4	544	0.000000000	3.163909561 Hartree
270	RY(16)C4	545	0.000000000	2.982668985 Hartree
271	RY(17)C4	546	0.000000000	12.394206573 Hartree
272	RY(18)C4	547	0.000000000	2.878948397 Hartree
273	RY(19)C4	548	0.000000268	2.457685162 Hartree
274	RY(20)C4	549	0.000001195	2.571584097 Hartree
275	RY(21)C4	550	0.000000000	2.385723294 Hartree
276	RY(22)C4	551	0.000000848	2.663276103 Hartree
277	RY(1)C5	552	0.001765887	1.684742303 Hartree
278	RY(2)C5	553	0.001037930	0.906638527 Hartree
279	RY(3)C5	554	0.000848121	0.936439637 Hartree
280	RY(4)C5	555	0.000372384	1.713332257 Hartree
281	RY(5)C5	556	0.000195917	1.937235680 Hartree
282	RY(6)C5	557	0.000100529	3.994729345 Hartree
283	RY(7)C5	558	0.000045396	1.812312562 Hartree
284	RY(8)C5	559	0.000025783	2.081918350 Hartree
285	RY(9)C5	560	0.000000102	2.269584161 Hartree
286	RY(10)C5	561	0.000000017	2.209206968 Hartree
287	RY(11)C5	562	0.000000000	2.641438490 Hartree
288	RY(12)C5	563	0.000000000	2.324141441 Hartree
289	RY(13)C5	564	0.000000000	1.914659993 Hartree
290	RY(14)C5	565	0.000000000	1.958234469 Hartree
291	RY(15)C5	566	0.000000000	2.818051969 Hartree
292	RY(16)C5	567	0.000000000	3.005114972 Hartree
293	RY(17)C5	568	0.000000000	11.188343719 Hartree
294	RY(18)C5	569	0.000000000	2.284812106 Hartree
295	RY(19)C5	570	0.000000268	2.457691316 Hartree
296	RY(20)C5	571	0.000001195	2.571583743 Hartree
297	RY(21)C5	572	0.000000000	6.682239708 Hartree
298	RY(22)C5	573	0.000000848	2.663276933 Hartree
299	RY(1)H6	574	0.000324963	1.197236694 Hartree
300	RY(2)H6	575	0.000107525	1.934112339 Hartree
301	RY(3)H6	576	0.000064341	1.845199923 Hartree
302	RY(4)H6	577	0.000025465	2.181974488 Hartree
303	RY(5)H6	578	0.000011551	2.134355570 Hartree
304	RY(1)H7	579	0.000324963	1.197236694 Hartree
305	RY(2)H7	580	0.000107525	1.934112339 Hartree
306	RY(3)H7	581	0.000064341	1.845199923 Hartree
307	RY(4)H7	582	0.000025465	2.181974488 Hartree
308	RY(5)H7	583	0.000011551	2.134355570 Hartree
309	RY(1)H8	584	0.000458971	0.816658183 Hartree
310	RY(2)H8	585	0.000279138	1.926303499 Hartree
311	RY(3)H8	586	0.000085658	2.143112146 Hartree
312	RY(4)H8	587	0.000027252	2.066166913 Hartree
313	RY(5)H8	588	0.000004220	2.428096540 Hartree
314	RY(1)H9	589	0.000458971	0.816658183 Hartree
315	RY(2)H9	590	0.000279138	1.926303499 Hartree
316	RY(3)H9	591	0.000085658	2.143112146 Hartree
317	RY(4)H9	592	0.000027252	2.066166912 Hartree
318	RY(5)H9	593	0.000004220	2.428096540 Hartree

Quote

Experience is what you get when you don't get what you want. -- Dan Stanford

WebMO Job Summary

125040: Triplet imidazolin-2-ylidene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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