WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₁₀N₄
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-682.173909114 Hartree
Dipole Moment	6.5529 Debye
Server	default (2770157)
CPU time	180.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.6327021	0.02110467035
b	0.5969224	0.01991118803
c	0.5598654	0.01867509956

Molecular Orbitals

Display Range		- / 260
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.37907 Hartree
2	-	2	-14.37907 Hartree
3	-	2	-14.37712 Hartree
4	-	2	-14.37712 Hartree
5	-	2	-10.34140 Hartree
6	-	2	-10.34123 Hartree
7	-	2	-10.27246 Hartree
8	-	2	-10.27245 Hartree
9	-	2	-10.26896 Hartree
10	-	2	-10.26896 Hartree
11	-	2	-10.26334 Hartree
12	-	2	-10.26334 Hartree
13	-	2	-10.23342 Hartree
14	-	2	-10.23258 Hartree
15	-	2	-10.21574 Hartree
16	-	2	-10.21574 Hartree
17	-	2	-0.97627 Hartree
18	-	2	-0.94797 Hartree
19	-	2	-0.93899 Hartree
20	-	2	-0.93822 Hartree
21	-	2	-0.91385 Hartree
22	-	2	-0.85445 Hartree
23	-	2	-0.83661 Hartree
24	-	2	-0.76672 Hartree
25	-	2	-0.75165 Hartree
26	-	2	-0.67465 Hartree
27	-	2	-0.66059 Hartree
28	-	2	-0.63154 Hartree
29	-	2	-0.60234 Hartree
30	-	2	-0.57276 Hartree
31	-	2	-0.56635 Hartree
32	-	2	-0.52491 Hartree
33	-	2	-0.49238 Hartree
34	-	2	-0.49184 Hartree
35	-	2	-0.45735 Hartree
36	-	2	-0.44993 Hartree
37	-	2	-0.42698 Hartree
38	-	2	-0.42450 Hartree
39	-	2	-0.41025 Hartree
40	-	2	-0.40921 Hartree
41	-	2	-0.40226 Hartree
42	-	2	-0.39999 Hartree
43	-	2	-0.39899 Hartree
44	-	2	-0.39198 Hartree
45	-	2	-0.39057 Hartree
46	-	2	-0.38384 Hartree
47	-	2	-0.37916 Hartree
48	-	2	-0.37612 Hartree
49	-	2	-0.36682 Hartree
50	-	2	-0.36461 Hartree
51	-	2	-0.36083 Hartree
52	-	2	-0.35866 Hartree
53	-	2	-0.35609 Hartree
54	-	2	-0.34934 Hartree
55	-	2	-0.28872 Hartree
56	-	0	-0.04811 Hartree
57	-	0	-0.03204 Hartree
58	-	0	-0.03066 Hartree
59	-	0	-0.02612 Hartree
60	-	0	-0.01110 Hartree
61	-	0	0.00076 Hartree
62	-	0	0.01335 Hartree
63	-	0	0.02704 Hartree
64	-	0	0.03201 Hartree
65	-	0	0.04891 Hartree
66	-	0	0.07278 Hartree
67	-	0	0.08768 Hartree
68	-	0	0.09491 Hartree
69	-	0	0.12080 Hartree
70	-	0	0.12593 Hartree
71	-	0	0.12849 Hartree
72	-	0	0.14017 Hartree
73	-	0	0.14749 Hartree
74	-	0	0.14801 Hartree
75	-	0	0.15044 Hartree
76	-	0	0.15280 Hartree
77	-	0	0.17248 Hartree
78	-	0	0.17730 Hartree
79	-	0	0.18529 Hartree
80	-	0	0.19938 Hartree
81	-	0	0.21753 Hartree
82	-	0	0.21920 Hartree
83	-	0	0.23194 Hartree
84	-	0	0.25297 Hartree
85	-	0	0.31453 Hartree
86	-	0	0.32741 Hartree
87	-	0	0.33667 Hartree
88	-	0	0.40559 Hartree
89	-	0	0.41160 Hartree
90	-	0	0.43471 Hartree
91	-	0	0.45676 Hartree
92	-	0	0.45823 Hartree
93	-	0	0.48362 Hartree
94	-	0	0.48906 Hartree
95	-	0	0.50179 Hartree
96	-	0	0.51942 Hartree
97	-	0	0.53464 Hartree
98	-	0	0.53627 Hartree
99	-	0	0.54844 Hartree
100	-	0	0.55770 Hartree
101	-	0	0.56915 Hartree
102	-	0	0.56976 Hartree
103	-	0	0.60187 Hartree
104	-	0	0.60787 Hartree
105	-	0	0.61407 Hartree
106	-	0	0.62512 Hartree
107	-	0	0.63441 Hartree
108	-	0	0.64467 Hartree
109	-	0	0.65058 Hartree
110	-	0	0.65937 Hartree
111	-	0	0.66408 Hartree
112	-	0	0.67540 Hartree
113	-	0	0.68483 Hartree
114	-	0	0.69339 Hartree
115	-	0	0.71254 Hartree
116	-	0	0.71943 Hartree
117	-	0	0.73100 Hartree
118	-	0	0.73272 Hartree
119	-	0	0.74500 Hartree
120	-	0	0.75553 Hartree
121	-	0	0.75995 Hartree
122	-	0	0.77323 Hartree
123	-	0	0.77591 Hartree
124	-	0	0.78757 Hartree
125	-	0	0.78890 Hartree
126	-	0	0.81149 Hartree
127	-	0	0.81548 Hartree
128	-	0	0.82628 Hartree
129	-	0	0.83033 Hartree
130	-	0	0.83941 Hartree
131	-	0	0.85696 Hartree
132	-	0	0.86128 Hartree
133	-	0	0.87323 Hartree
134	-	0	0.88713 Hartree
135	-	0	0.88770 Hartree
136	-	0	0.90060 Hartree
137	-	0	0.90900 Hartree
138	-	0	0.91013 Hartree
139	-	0	0.92083 Hartree
140	-	0	0.92111 Hartree
141	-	0	0.94871 Hartree
142	-	0	0.95292 Hartree
143	-	0	0.98863 Hartree
144	-	0	0.99707 Hartree
145	-	0	1.01442 Hartree
146	-	0	1.03431 Hartree
147	-	0	1.03897 Hartree
148	-	0	1.05671 Hartree
149	-	0	1.08287 Hartree
150	-	0	1.11917 Hartree
151	-	0	1.14367 Hartree
152	-	0	1.18375 Hartree
153	-	0	1.22676 Hartree
154	-	0	1.27609 Hartree
155	-	0	1.28308 Hartree
156	-	0	1.28917 Hartree
157	-	0	1.29763 Hartree
158	-	0	1.39454 Hartree
159	-	0	1.41265 Hartree
160	-	0	1.42994 Hartree
161	-	0	1.44283 Hartree
162	-	0	1.46414 Hartree
163	-	0	1.48059 Hartree
164	-	0	1.49259 Hartree
165	-	0	1.49986 Hartree
166	-	0	1.49991 Hartree
167	-	0	1.51717 Hartree
168	-	0	1.52884 Hartree
169	-	0	1.54432 Hartree
170	-	0	1.54953 Hartree
171	-	0	1.56984 Hartree
172	-	0	1.59176 Hartree
173	-	0	1.62604 Hartree
174	-	0	1.62886 Hartree
175	-	0	1.65409 Hartree
176	-	0	1.66469 Hartree
177	-	0	1.67407 Hartree
178	-	0	1.67877 Hartree
179	-	0	1.72040 Hartree
180	-	0	1.73137 Hartree
181	-	0	1.74665 Hartree
182	-	0	1.76259 Hartree
183	-	0	1.78801 Hartree
184	-	0	1.79407 Hartree
185	-	0	1.82636 Hartree
186	-	0	1.83285 Hartree
187	-	0	1.84128 Hartree
188	-	0	1.85636 Hartree
189	-	0	1.86637 Hartree
190	-	0	1.87834 Hartree
191	-	0	1.90294 Hartree
192	-	0	1.90834 Hartree
193	-	0	1.92558 Hartree
194	-	0	1.93213 Hartree
195	-	0	1.96533 Hartree
196	-	0	1.96748 Hartree
197	-	0	1.97953 Hartree
198	-	0	1.98090 Hartree
199	-	0	2.01325 Hartree
200	-	0	2.01887 Hartree
201	-	0	2.02386 Hartree
202	-	0	2.04213 Hartree
203	-	0	2.04456 Hartree
204	-	0	2.07422 Hartree
205	-	0	2.09445 Hartree
206	-	0	2.10428 Hartree
207	-	0	2.11848 Hartree
208	-	0	2.12490 Hartree
209	-	0	2.14523 Hartree
210	-	0	2.15637 Hartree
211	-	0	2.17328 Hartree
212	-	0	2.17551 Hartree
213	-	0	2.20115 Hartree
214	-	0	2.25728 Hartree
215	-	0	2.27140 Hartree
216	-	0	2.29329 Hartree
217	-	0	2.32512 Hartree
218	-	0	2.37727 Hartree
219	-	0	2.43551 Hartree
220	-	0	2.43728 Hartree
221	-	0	2.48230 Hartree
222	-	0	2.50229 Hartree
223	-	0	2.53794 Hartree
224	-	0	2.57233 Hartree
225	-	0	2.57253 Hartree
226	-	0	2.59565 Hartree
227	-	0	2.60800 Hartree
228	-	0	2.65071 Hartree
229	-	0	2.72801 Hartree
230	-	0	2.74067 Hartree
231	-	0	2.75505 Hartree
232	-	0	2.77655 Hartree
233	-	0	2.79428 Hartree
234	-	0	2.79697 Hartree
235	-	0	2.80233 Hartree
236	-	0	2.86738 Hartree
237	-	0	2.87133 Hartree
238	-	0	2.89048 Hartree
239	-	0	2.92985 Hartree
240	-	0	3.02768 Hartree
241	-	0	3.14519 Hartree
242	-	0	3.20255 Hartree
243	-	0	3.31022 Hartree
244	-	0	3.38407 Hartree
245	-	0	4.04561 Hartree
246	-	0	4.05444 Hartree
247	-	0	4.07687 Hartree
248	-	0	4.09854 Hartree
249	-	0	4.15478 Hartree
250	-	0	4.20828 Hartree
251	-	0	4.22536 Hartree
252	-	0	4.24191 Hartree
253	-	0	4.32684 Hartree
254	-	0	4.38899 Hartree
255	-	0	4.41978 Hartree
256	-	0	4.47175 Hartree
257	-	0	4.50867 Hartree
258	-	0	4.60499 Hartree
259	-	0	4.89310 Hartree
260	-	0	5.07841 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27320
2	C	-0.21960
3	C	-0.21960
4	C	-0.27320
5	C	-0.19912
6	C	-0.19912
7	C	0.28434
8	N	-0.25159
9	C	0.27706
10	N	-0.23667
11	C	0.28434
12	N	-0.25159
13	C	0.27706
14	N	-0.23667
15	H	0.29173
16	C	-0.69161
17	H	0.25531
18	H	0.25347
19	H	0.25453
20	H	0.25535
21	H	0.25535
22	H	0.29173
23	C	-0.69161
24	H	0.25531
25	H	0.25347
26	H	0.25453

Natural Atomic Orbitals

Display Range		- / 260
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999117813	-10.119937626 Hartree
2	C1 Val(2S)	0.965613669	-0.271703410 Hartree
3	C1 Ryd(3S)	0.001062241	1.541702206 Hartree
4	C1 Ryd(4S)	0.000025471	4.321204568 Hartree
5	C1 Val(2p)	1.231372615	-0.157556038 Hartree
6	C1 Ryd(3p)	0.004379314	0.901922474 Hartree
7	C1 Val(2p)	1.063855118	-0.140545568 Hartree
8	C1 Ryd(3p)	0.002674270	0.762203542 Hartree
9	C1 Val(2p)	0.998541309	-0.134744501 Hartree
10	C1 Ryd(3p)	0.002736642	0.699005944 Hartree
11	C1 Ryd(3d)	0.000684879	2.128085857 Hartree
12	C1 Ryd(3d)	0.000394244	1.957679821 Hartree
13	C1 Ryd(3d)	0.000996467	2.230678715 Hartree
14	C1 Ryd(3d)	0.000979895	2.120455623 Hartree
15	C1 Ryd(3d)	0.000761815	2.180155257 Hartree
16	C2 Cor(1S)	1.998985818	-10.085058948 Hartree
17	C2 Val(2S)	0.958002727	-0.216966171 Hartree
18	C2 Ryd(3S)	0.001573334	1.018160244 Hartree
19	C2 Ryd(4S)	0.000051678	4.222457172 Hartree
20	C2 Val(2p)	1.026838358	-0.128748148 Hartree
21	C2 Ryd(3p)	0.002900931	0.631673923 Hartree
22	C2 Val(2p)	1.084208800	-0.096784327 Hartree
23	C2 Ryd(3p)	0.004081446	0.715207713 Hartree
24	C2 Val(2p)	1.135079571	-0.092179393 Hartree
25	C2 Ryd(3p)	0.004837721	1.005952825 Hartree
26	C2 Ryd(3d)	0.000578545	2.220398638 Hartree
27	C2 Ryd(3d)	0.000278967	1.952933610 Hartree
28	C2 Ryd(3d)	0.000687332	2.211290552 Hartree
29	C2 Ryd(3d)	0.000745376	2.059408079 Hartree
30	C2 Ryd(3d)	0.000747374	2.207827359 Hartree
31	C3 Cor(1S)	1.998985818	-10.085058948 Hartree
32	C3 Val(2S)	0.958002727	-0.216966171 Hartree
33	C3 Ryd(3S)	0.001573334	1.018160244 Hartree
34	C3 Ryd(4S)	0.000051678	4.222457172 Hartree
35	C3 Val(2p)	1.026838358	-0.128748148 Hartree
36	C3 Ryd(3p)	0.002900931	0.631673923 Hartree
37	C3 Val(2p)	1.084208800	-0.096784327 Hartree
38	C3 Ryd(3p)	0.004081446	0.715207713 Hartree
39	C3 Val(2p)	1.135079571	-0.092179393 Hartree
40	C3 Ryd(3p)	0.004837721	1.005952825 Hartree
41	C3 Ryd(3d)	0.000578545	2.220398638 Hartree
42	C3 Ryd(3d)	0.000278967	1.952933610 Hartree
43	C3 Ryd(3d)	0.000687332	2.211290552 Hartree
44	C3 Ryd(3d)	0.000745376	2.059408079 Hartree
45	C3 Ryd(3d)	0.000747374	2.207827359 Hartree
46	C4 Cor(1S)	1.999117813	-10.119937626 Hartree
47	C4 Val(2S)	0.965613669	-0.271703410 Hartree
48	C4 Ryd(3S)	0.001062241	1.541702206 Hartree
49	C4 Ryd(4S)	0.000025471	4.321204568 Hartree
50	C4 Val(2p)	1.231372615	-0.157556038 Hartree
51	C4 Ryd(3p)	0.004379314	0.901922474 Hartree
52	C4 Val(2p)	1.063855118	-0.140545568 Hartree
53	C4 Ryd(3p)	0.002674270	0.762203542 Hartree
54	C4 Val(2p)	0.998541309	-0.134744501 Hartree
55	C4 Ryd(3p)	0.002736642	0.699005944 Hartree
56	C4 Ryd(3d)	0.000684879	2.128085857 Hartree
57	C4 Ryd(3d)	0.000394244	1.957679821 Hartree
58	C4 Ryd(3d)	0.000996467	2.230678715 Hartree
59	C4 Ryd(3d)	0.000979895	2.120455623 Hartree
60	C4 Ryd(3d)	0.000761815	2.180155257 Hartree
61	C5 Cor(1S)	1.998766040	-10.191522001 Hartree
62	C5 Val(2S)	0.925894790	-0.269326997 Hartree
63	C5 Ryd(3S)	0.001626455	1.835195388 Hartree
64	C5 Ryd(4S)	0.000020890	4.426863023 Hartree
65	C5 Val(2p)	1.058834327	-0.199214236 Hartree
66	C5 Ryd(3p)	0.002169180	0.910657400 Hartree
67	C5 Val(2p)	1.087084551	-0.198776955 Hartree
68	C5 Ryd(3p)	0.002806694	0.944962636 Hartree
69	C5 Val(2p)	1.114399724	-0.202961667 Hartree
70	C5 Ryd(3p)	0.002967161	0.952494993 Hartree
71	C5 Ryd(3d)	0.001128503	2.319992121 Hartree
72	C5 Ryd(3d)	0.000707190	1.909239459 Hartree
73	C5 Ryd(3d)	0.001010183	2.348892566 Hartree
74	C5 Ryd(3d)	0.000674748	2.045812585 Hartree
75	C5 Ryd(3d)	0.001033952	2.231296899 Hartree
76	C6 Cor(1S)	1.998766040	-10.191522001 Hartree
77	C6 Val(2S)	0.925894790	-0.269326997 Hartree
78	C6 Ryd(3S)	0.001626455	1.835195388 Hartree
79	C6 Ryd(4S)	0.000020890	4.426863023 Hartree
80	C6 Val(2p)	1.058834327	-0.199214236 Hartree
81	C6 Ryd(3p)	0.002169180	0.910657400 Hartree
82	C6 Val(2p)	1.087084551	-0.198776955 Hartree
83	C6 Ryd(3p)	0.002806694	0.944962636 Hartree
84	C6 Val(2p)	1.114399724	-0.202961667 Hartree
85	C6 Ryd(3p)	0.002967161	0.952494993 Hartree
86	C6 Ryd(3d)	0.001128503	2.319992121 Hartree
87	C6 Ryd(3d)	0.000707190	1.909239459 Hartree
88	C6 Ryd(3d)	0.001010183	2.348892566 Hartree
89	C6 Ryd(3d)	0.000674748	2.045812585 Hartree
90	C6 Ryd(3d)	0.001033952	2.231296899 Hartree
91	C7 Cor(1S)	1.999355372	-10.140119553 Hartree
92	C7 Val(2S)	0.825512344	-0.186010919 Hartree
93	C7 Ryd(3S)	0.011311599	0.966421596 Hartree
94	C7 Ryd(4S)	0.000271029	3.938143877 Hartree
95	C7 Val(2p)	0.967979346	-0.028667481 Hartree
96	C7 Ryd(3p)	0.015412569	0.718597305 Hartree
97	C7 Val(2p)	0.946971837	-0.097202777 Hartree
98	C7 Ryd(3p)	0.007052423	0.725523191 Hartree
99	C7 Val(2p)	0.936924384	-0.140998757 Hartree
100	C7 Ryd(3p)	0.002395862	0.668902295 Hartree
101	C7 Ryd(3d)	0.000574581	2.699055821 Hartree
102	C7 Ryd(3d)	0.000548400	2.230376623 Hartree
103	C7 Ryd(3d)	0.000390045	1.974815840 Hartree
104	C7 Ryd(3d)	0.000754993	2.451248629 Hartree
105	C7 Ryd(3d)	0.000200872	2.111964505 Hartree
106	N8 Cor(1S)	1.999626251	-14.112859743 Hartree
107	N8 Val(2S)	1.588862440	-0.620137378 Hartree
108	N8 Ryd(3S)	0.004238576	1.864596847 Hartree
109	N8 Ryd(4S)	0.000007521	4.033135611 Hartree
110	N8 Val(2p)	1.389925155	-0.207574089 Hartree
111	N8 Ryd(3p)	0.001683005	0.766097297 Hartree
112	N8 Val(2p)	1.185732864	-0.188378484 Hartree
113	N8 Ryd(3p)	0.000933877	0.799061928 Hartree
114	N8 Val(2p)	1.066613769	-0.175977494 Hartree
115	N8 Ryd(3p)	0.000295287	0.794269628 Hartree
116	N8 Ryd(3d)	0.004002186	2.239754701 Hartree
117	N8 Ryd(3d)	0.003052928	1.832784661 Hartree
118	N8 Ryd(3d)	0.001174809	1.761105554 Hartree
119	N8 Ryd(3d)	0.004116455	1.964611798 Hartree
120	N8 Ryd(3d)	0.001327594	1.915364109 Hartree
121	C9 Cor(1S)	1.999369722	-10.136600247 Hartree
122	C9 Val(2S)	0.822961566	-0.180873122 Hartree
123	C9 Ryd(3S)	0.011256491	0.972941626 Hartree
124	C9 Ryd(4S)	0.000267758	3.940773283 Hartree
125	C9 Val(2p)	0.950452114	-0.139864775 Hartree
126	C9 Ryd(3p)	0.002032531	0.669284589 Hartree
127	C9 Val(2p)	0.951497020	-0.086666135 Hartree
128	C9 Ryd(3p)	0.008045550	0.717359215 Hartree
129	C9 Val(2p)	0.960090146	-0.029470038 Hartree
130	C9 Ryd(3p)	0.014584406	0.722778630 Hartree
131	C9 Ryd(3d)	0.000358026	1.985241255 Hartree
132	C9 Ryd(3d)	0.000462296	2.201394509 Hartree
133	C9 Ryd(3d)	0.000609756	2.730582971 Hartree
134	C9 Ryd(3d)	0.000201827	2.032529072 Hartree
135	C9 Ryd(3d)	0.000754298	2.516408894 Hartree
136	N10 Cor(1S)	1.999633251	-14.110765300 Hartree
137	N10 Val(2S)	1.589849755	-0.617349974 Hartree
138	N10 Ryd(3S)	0.004280875	1.869043057 Hartree
139	N10 Ryd(4S)	0.000007453	4.037507998 Hartree
140	N10 Val(2p)	1.045340691	-0.171412893 Hartree
141	N10 Ryd(3p)	0.000326125	0.791548224 Hartree
142	N10 Val(2p)	1.213582474	-0.186727175 Hartree
143	N10 Ryd(3p)	0.001012984	0.786064293 Hartree
144	N10 Val(2p)	1.367355534	-0.201056364 Hartree
145	N10 Ryd(3p)	0.001666561	0.771837834 Hartree
146	N10 Ryd(3d)	0.001320919	1.766758881 Hartree
147	N10 Ryd(3d)	0.002820200	1.827292148 Hartree
148	N10 Ryd(3d)	0.004009455	2.269966550 Hartree
149	N10 Ryd(3d)	0.001319415	1.817765483 Hartree
150	N10 Ryd(3d)	0.004148362	2.037731847 Hartree
151	C11 Cor(1S)	1.999355372	-10.140119553 Hartree
152	C11 Val(2S)	0.825512344	-0.186010919 Hartree
153	C11 Ryd(3S)	0.011311599	0.966421596 Hartree
154	C11 Ryd(4S)	0.000271029	3.938143877 Hartree
155	C11 Val(2p)	0.967979346	-0.028667481 Hartree
156	C11 Ryd(3p)	0.015412569	0.718597305 Hartree
157	C11 Val(2p)	0.946971837	-0.097202777 Hartree
158	C11 Ryd(3p)	0.007052423	0.725523191 Hartree
159	C11 Val(2p)	0.936924384	-0.140998757 Hartree
160	C11 Ryd(3p)	0.002395862	0.668902295 Hartree
161	C11 Ryd(3d)	0.000574581	2.699055821 Hartree
162	C11 Ryd(3d)	0.000548400	2.230376623 Hartree
163	C11 Ryd(3d)	0.000390045	1.974815840 Hartree
164	C11 Ryd(3d)	0.000754993	2.451248629 Hartree
165	C11 Ryd(3d)	0.000200872	2.111964505 Hartree
166	N12 Cor(1S)	1.999626251	-14.112859743 Hartree
167	N12 Val(2S)	1.588862440	-0.620137378 Hartree
168	N12 Ryd(3S)	0.004238576	1.864596847 Hartree
169	N12 Ryd(4S)	0.000007521	4.033135611 Hartree
170	N12 Val(2p)	1.389925155	-0.207574089 Hartree
171	N12 Ryd(3p)	0.001683005	0.766097297 Hartree
172	N12 Val(2p)	1.185732864	-0.188378484 Hartree
173	N12 Ryd(3p)	0.000933877	0.799061928 Hartree
174	N12 Val(2p)	1.066613769	-0.175977494 Hartree
175	N12 Ryd(3p)	0.000295287	0.794269628 Hartree
176	N12 Ryd(3d)	0.004002186	2.239754701 Hartree
177	N12 Ryd(3d)	0.003052928	1.832784661 Hartree
178	N12 Ryd(3d)	0.001174809	1.761105554 Hartree
179	N12 Ryd(3d)	0.004116455	1.964611798 Hartree
180	N12 Ryd(3d)	0.001327594	1.915364109 Hartree
181	C13 Cor(1S)	1.999369722	-10.136600247 Hartree
182	C13 Val(2S)	0.822961566	-0.180873122 Hartree
183	C13 Ryd(3S)	0.011256491	0.972941626 Hartree
184	C13 Ryd(4S)	0.000267758	3.940773283 Hartree
185	C13 Val(2p)	0.950452114	-0.139864775 Hartree
186	C13 Ryd(3p)	0.002032531	0.669284589 Hartree
187	C13 Val(2p)	0.951497020	-0.086666135 Hartree
188	C13 Ryd(3p)	0.008045550	0.717359215 Hartree
189	C13 Val(2p)	0.960090146	-0.029470038 Hartree
190	C13 Ryd(3p)	0.014584406	0.722778630 Hartree
191	C13 Ryd(3d)	0.000358026	1.985241255 Hartree
192	C13 Ryd(3d)	0.000462296	2.201394509 Hartree
193	C13 Ryd(3d)	0.000609756	2.730582971 Hartree
194	C13 Ryd(3d)	0.000201827	2.032529072 Hartree
195	C13 Ryd(3d)	0.000754298	2.516408894 Hartree
196	N14 Cor(1S)	1.999633251	-14.110765300 Hartree
197	N14 Val(2S)	1.589849755	-0.617349974 Hartree
198	N14 Ryd(3S)	0.004280875	1.869043057 Hartree
199	N14 Ryd(4S)	0.000007453	4.037507998 Hartree
200	N14 Val(2p)	1.045340691	-0.171412893 Hartree
201	N14 Ryd(3p)	0.000326125	0.791548224 Hartree
202	N14 Val(2p)	1.213582474	-0.186727175 Hartree
203	N14 Ryd(3p)	0.001012984	0.786064293 Hartree
204	N14 Val(2p)	1.367355534	-0.201056364 Hartree
205	N14 Ryd(3p)	0.001666561	0.771837834 Hartree
206	N14 Ryd(3d)	0.001320919	1.766758881 Hartree
207	N14 Ryd(3d)	0.002820200	1.827292148 Hartree
208	N14 Ryd(3d)	0.004009455	2.269966550 Hartree
209	N14 Ryd(3d)	0.001319415	1.817765483 Hartree
210	N14 Ryd(3d)	0.004148362	2.037731847 Hartree
211	H15 Val(1S)	0.706710104	0.045950192 Hartree
212	H15 Ryd(2S)	0.001555515	0.641653032 Hartree
213	C16 Cor(1S)	1.999390898	-10.086709478 Hartree
214	C16 Val(2S)	1.108090310	-0.298537978 Hartree
215	C16 Ryd(3S)	0.000501107	1.287374808 Hartree
216	C16 Ryd(4S)	0.000014776	4.223399641 Hartree
217	C16 Val(2p)	1.213013157	-0.115834472 Hartree
218	C16 Ryd(3p)	0.001739291	0.618066019 Hartree
219	C16 Val(2p)	1.098969295	-0.109693709 Hartree
220	C16 Ryd(3p)	0.001776731	0.611982655 Hartree
221	C16 Val(2p)	1.262856164	-0.125013250 Hartree
222	C16 Ryd(3p)	0.001962304	0.717393128 Hartree
223	C16 Ryd(3d)	0.000480249	2.053794849 Hartree
224	C16 Ryd(3d)	0.000226998	1.866555989 Hartree
225	C16 Ryd(3d)	0.001021892	2.125582211 Hartree
226	C16 Ryd(3d)	0.000857150	2.104077869 Hartree
227	C16 Ryd(3d)	0.000713073	2.065204942 Hartree
228	H17 Val(1S)	0.743697172	0.060822576 Hartree
229	H17 Ryd(2S)	0.000995344	0.680541042 Hartree
230	H18 Val(1S)	0.745871881	0.049616570 Hartree
231	H18 Ryd(2S)	0.000661671	0.634516494 Hartree
232	H19 Val(1S)	0.743989160	0.065460360 Hartree
233	H19 Ryd(2S)	0.001476487	0.738172034 Hartree
234	H20 Val(1S)	0.743746410	0.054294926 Hartree
235	H20 Ryd(2S)	0.000898805	0.566299365 Hartree
236	H21 Val(1S)	0.743746410	0.054294926 Hartree
237	H21 Ryd(2S)	0.000898805	0.566299365 Hartree
238	H22 Val(1S)	0.706710104	0.045950192 Hartree
239	H22 Ryd(2S)	0.001555515	0.641653032 Hartree
240	C23 Cor(1S)	1.999390898	-10.086709478 Hartree
241	C23 Val(2S)	1.108090310	-0.298537978 Hartree
242	C23 Ryd(3S)	0.000501107	1.287374808 Hartree
243	C23 Ryd(4S)	0.000014776	4.223399641 Hartree
244	C23 Val(2p)	1.213013157	-0.115834472 Hartree
245	C23 Ryd(3p)	0.001739291	0.618066019 Hartree
246	C23 Val(2p)	1.098969295	-0.109693709 Hartree
247	C23 Ryd(3p)	0.001776731	0.611982655 Hartree
248	C23 Val(2p)	1.262856164	-0.125013250 Hartree
249	C23 Ryd(3p)	0.001962304	0.717393128 Hartree
250	C23 Ryd(3d)	0.000480249	2.053794849 Hartree
251	C23 Ryd(3d)	0.000226998	1.866555989 Hartree
252	C23 Ryd(3d)	0.001021892	2.125582211 Hartree
253	C23 Ryd(3d)	0.000857150	2.104077869 Hartree
254	C23 Ryd(3d)	0.000713073	2.065204942 Hartree
255	H24 Val(1S)	0.743697172	0.060822576 Hartree
256	H24 Ryd(2S)	0.000995344	0.680541042 Hartree
257	H25 Val(1S)	0.745871881	0.049616570 Hartree
258	H25 Ryd(2S)	0.000661671	0.634516494 Hartree
259	H26 Val(1S)	0.743989160	0.065460360 Hartree
260	H26 Ryd(2S)	0.001476487	0.738172034 Hartree

Natural Hybrid Orbitals

Display Range		- / 260
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.40%)p2.79(73.55%)d0.00(0.05%)	1.035935990	-0.156772510 Hartree
2	BD(1)C2(C1) 2s(32.30%)p2.09(67.66%)d0.00(0.04%)	0.960091460	-0.125356210 Hartree
3	BD(1)C1(C6) 1s(25.24%)p2.96(74.71%)d0.00(0.06%)	0.904622575	-0.159713780 Hartree
4	BD(1)C6(C1) 6s(27.88%)p2.59(72.10%)d0.00(0.03%)	1.082903427	-0.220861797 Hartree
5	BD(1)C1(H22) 1s(21.75%)p3.59(78.19%)d0.00(0.06%)	1.271331394	-0.199107240 Hartree
6	BD(1)H22(C1) 22s(100.00%)	0.706701272	0.047990530 Hartree
7	BD(1)C1(C23) 1s(26.63%)p2.75(73.34%)d0.00(0.03%)	1.051198664	-0.173007417 Hartree
8	BD(1)C23(C1) 23s(27.90%)p2.58(72.05%)d0.00(0.05%)	0.937992227	-0.129575062 Hartree
9	BD(1)C2(C3) 2s(38.45%)p1.60(61.51%)d0.00(0.04%)	0.999204493	-0.069736298 Hartree
10	BD(1)C3(C2) 3s(38.45%)p1.60(61.51%)d0.00(0.04%)	0.999204493	-0.069736298 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.005497205	-0.141857927 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.005497205	-0.141857927 Hartree
13	BD(1)C2(H21) 2s(29.20%)p2.42(70.75%)d0.00(0.05%)	1.244568441	-0.180921892 Hartree
14	BD(1)H21(C2) 21s(100.00%)	0.743743983	0.055277123 Hartree
15	BD(1)C3(C4) 3s(32.30%)p2.09(67.66%)d0.00(0.04%)	0.960091460	-0.125356210 Hartree
16	BD(1)C4(C3) 4s(26.40%)p2.79(73.55%)d0.00(0.05%)	1.035935990	-0.156772510 Hartree
17	BD(1)C3(H20) 3s(29.20%)p2.42(70.75%)d0.00(0.05%)	1.244568441	-0.180921892 Hartree
18	BD(1)H20(C3) 20s(100.00%)	0.743743983	0.055277123 Hartree
19	BD(1)C4(C5) 4s(25.24%)p2.96(74.71%)d0.00(0.06%)	0.904622575	-0.159713780 Hartree
20	BD(1)C5(C4) 5s(27.88%)p2.59(72.10%)d0.00(0.03%)	1.082903427	-0.220861797 Hartree
21	BD(1)C4(H15) 4s(21.75%)p3.59(78.19%)d0.00(0.06%)	1.271331394	-0.199107240 Hartree
22	BD(1)H15(C4) 15s(100.00%)	0.706701272	0.047990530 Hartree
23	BD(1)C4(C16) 4s(26.63%)p2.75(73.34%)d0.00(0.03%)	1.051198664	-0.173007417 Hartree
24	BD(1)C16(C4) 16s(27.90%)p2.58(72.05%)d0.00(0.05%)	0.937992227	-0.129575062 Hartree
25	BD(1)C5(C6) 5s(26.23%)p2.81(73.74%)d0.00(0.04%)	0.999329257	-0.221710329 Hartree
26	BD(1)C6(C5) 6s(26.23%)p2.81(73.74%)d0.00(0.04%)	0.999329257	-0.221710329 Hartree
27	BD(1)C5(C11) 5s(22.64%)p3.41(77.29%)d0.00(0.07%)	1.050225080	-0.208114629 Hartree
28	BD(1)C11(C5) 11s(52.12%)p0.92(47.84%)d0.00(0.04%)	0.955661272	-0.185848949 Hartree
29	BD(1)C5(C13) 5s(23.25%)p3.30(76.68%)d0.00(0.07%)	1.055847666	-0.209436139 Hartree
30	BD(1)C13(C5) 13s(52.04%)p0.92(47.92%)d0.00(0.04%)	0.952110591	-0.179800582 Hartree
31	BD(1)C6(C7) 6s(22.64%)p3.41(77.29%)d0.00(0.07%)	1.050225080	-0.208114629 Hartree
32	BD(1)C7(C6) 7s(52.12%)p0.92(47.84%)d0.00(0.04%)	0.955661272	-0.185848949 Hartree
33	BD(1)C6(C9) 6s(23.25%)p3.30(76.68%)d0.00(0.07%)	1.055847666	-0.209436139 Hartree
34	BD(1)C9(C6) 9s(52.04%)p0.92(47.92%)d0.00(0.04%)	0.952110591	-0.179800582 Hartree
35	BD(1)C7(N8) 7s(47.96%)p1.08(52.02%)d0.00(0.03%)	0.850536942	0.028962120 Hartree
36	BD(1)N8(C7) 8s(46.21%)p1.16(53.44%)d0.01(0.35%)	1.155794222	-0.274864436 Hartree
37	BD(2)C7(N8) 7s(0.07%)p99.99(99.87%)d0.90(0.06%)	0.940385787	-0.141175360 Hartree
38	BD(2)N8(C7) 8s(0.05%)p99.99(99.56%)d7.81(0.39%)	1.068590839	-0.174584523 Hartree
39	BD(3)C7(N8) 7s(0.01%)p1.00(99.93%)d0.00(0.06%)	0.941719990	-0.141773476 Hartree
40	BD(3)N8(C7) 8s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.060889196	-0.175049370 Hartree
41	BD(1)C9(N10) 9s(48.07%)p1.08(51.91%)d0.00(0.03%)	0.851063494	0.032067330 Hartree
42	BD(1)N10(C9) 10s(46.09%)p1.16(53.56%)d0.01(0.35%)	1.155209473	-0.270853203 Hartree
43	BD(2)C9(N10) 9s(0.02%)p99.99(99.92%)d2.92(0.06%)	0.945068851	-0.138625347 Hartree
44	BD(2)N10(C9) 10s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.060099264	-0.170849088 Hartree
45	BD(3)C9(N10) 9s(0.02%)p99.99(99.92%)d2.33(0.05%)	0.947627033	-0.137505716 Hartree
46	BD(3)N10(C9) 10s(0.08%)p99.99(99.52%)d4.73(0.39%)	1.054155653	-0.170117572 Hartree
47	BD(1)C11(N12) 11s(47.96%)p1.08(52.02%)d0.00(0.03%)	0.850536942	0.028962120 Hartree
48	BD(1)N12(C11) 12s(46.21%)p1.16(53.44%)d0.01(0.35%)	1.155794222	-0.274864436 Hartree
49	BD(2)C11(N12) 11s(0.07%)p99.99(99.87%)d0.90(0.06%)	0.940385787	-0.141175360 Hartree
50	BD(2)N12(C11) 12s(0.05%)p99.99(99.56%)d7.81(0.39%)	1.068590839	-0.174584523 Hartree
51	BD(3)C11(N12) 11s(0.01%)p1.00(99.93%)d0.00(0.06%)	0.941719990	-0.141773476 Hartree
52	BD(3)N12(C11) 12s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.060889196	-0.175049370 Hartree
53	BD(1)C13(N14) 13s(48.07%)p1.08(51.91%)d0.00(0.03%)	0.851063494	0.032067330 Hartree
54	BD(1)N14(C13) 14s(46.09%)p1.16(53.56%)d0.01(0.35%)	1.155209473	-0.270853203 Hartree
55	BD(2)C13(N14) 13s(0.02%)p99.99(99.92%)d2.92(0.06%)	0.945068851	-0.138625347 Hartree
56	BD(2)N14(C13) 14s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.060099264	-0.170849088 Hartree
57	BD(3)C13(N14) 13s(0.02%)p99.99(99.92%)d2.33(0.05%)	0.947627033	-0.137505716 Hartree
58	BD(3)N14(C13) 14s(0.08%)p99.99(99.52%)d4.73(0.39%)	1.054155653	-0.170117572 Hartree
59	BD(1)C16(H17) 16s(23.89%)p3.18(76.05%)d0.00(0.06%)	1.251025080	-0.166919591 Hartree
60	BD(1)H17(C16) 17s(100.00%)	0.743695810	0.061591150 Hartree
61	BD(1)C16(H18) 16s(23.79%)p3.20(76.15%)d0.00(0.06%)	1.242959676	-0.168520672 Hartree
62	BD(1)H18(C16) 18s(100.00%)	0.745871824	0.049772943 Hartree
63	BD(1)C16(H19) 16s(24.39%)p3.10(75.54%)d0.00(0.06%)	1.255528240	-0.167779516 Hartree
64	BD(1)H19(C16) 19s(100.00%)	0.743986697	0.066505908 Hartree
65	BD(1)C23(H24) 23s(23.89%)p3.18(76.05%)d0.00(0.06%)	1.251025080	-0.166919591 Hartree
66	BD(1)H24(C23) 24s(100.00%)	0.743695810	0.061591150 Hartree
67	BD(1)C23(H25) 23s(23.79%)p3.20(76.15%)d0.00(0.06%)	1.242959676	-0.168520672 Hartree
68	BD(1)H25(C23) 25s(100.00%)	0.745871824	0.049772943 Hartree
69	BD(1)C23(H26) 23s(24.39%)p3.10(75.54%)d0.00(0.06%)	1.255528240	-0.167779516 Hartree
70	BD(1)H26(C23) 26s(100.00%)	0.743986697	0.066505908 Hartree
71	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999115675	-10.119625938 Hartree
72	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998990060	-10.085408580 Hartree
73	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998990060	-10.085408580 Hartree
74	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999115675	-10.119625938 Hartree
75	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998765646	-10.192200011 Hartree
76	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998765646	-10.192200011 Hartree
77	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999349318	-10.139906191 Hartree
78	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999621489	-14.114833350 Hartree
79	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999364069	-10.136420742 Hartree
80	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999628266	-14.112764082 Hartree
81	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999349318	-10.139906191 Hartree
82	CR(1)N12 s(100.00%)p0.00(0.00%)	1.999621489	-14.114833350 Hartree
83	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999364069	-10.136420742 Hartree
84	CR(1)N14 s(100.00%)p0.00(0.00%)	1.999628266	-14.112764082 Hartree
85	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999390921	-10.086393321 Hartree
86	CR(1)C23 s(100.00%)p0.00(0.00%)	1.999390921	-10.086393321 Hartree
87	LP(1)N8 s(53.78%)p0.86(46.16%)d0.00(0.06%)	1.963780348	-0.549855404 Hartree
88	LP(1)N10 s(53.87%)p0.86(46.07%)d0.00(0.06%)	1.964722432	-0.546848447 Hartree
89	LP(1)N12 s(53.78%)p0.86(46.16%)d0.00(0.06%)	1.963780348	-0.549855404 Hartree
90	LP(1)N14 s(53.87%)p0.86(46.07%)d0.00(0.06%)	1.964722432	-0.546848447 Hartree
91	RY*(1)C1 s(0.55%)p99.99(94.09%)d9.70(5.36%)	0.004626163	1.023514278 Hartree
92	RY*(2)C1 s(0.05%)p99.99(97.10%)d53.75(2.85%)	0.002344620	0.752832823 Hartree
93	RY*(3)C1 s(0.29%)p99.99(91.61%)d27.71(8.09%)	0.002035630	0.881049117 Hartree
94	RY*(4)C1 s(52.45%)p0.02(1.27%)d0.88(46.28%)	0.000788228	1.767575248 Hartree
95	RY*(5)C1 s(27.62%)p0.10(2.80%)d2.52(69.58%)	0.000500585	1.891632955 Hartree
96	RY*(6)C1 s(9.24%)p0.01(0.09%)d9.81(90.67%)	0.000297105	1.988311498 Hartree
97	RY*(7)C1 s(6.01%)p0.47(2.82%)d15.17(91.17%)	0.000227419	2.171845616 Hartree
98	RY*(8)C1 s(0.16%)p40.74(6.33%)d99.99(93.52%)	0.000134597	2.021163671 Hartree
99	RY*(9)C1 s(3.88%)p1.03(4.00%)d23.71(92.12%)	0.000018771	2.065848056 Hartree
100	RY*(10)C1 s(99.73%)p0.00(0.12%)d0.00(0.16%)	0.000018347	4.263060487 Hartree
101	RY*(1)C2 s(0.09%)p99.99(92.15%)d83.59(7.76%)	0.004386162	1.176272659 Hartree
102	RY*(2)C2 s(2.41%)p36.62(88.23%)d3.88(9.36%)	0.003130012	0.829840534 Hartree
103	RY*(3)C2 s(11.69%)p7.26(84.89%)d0.29(3.42%)	0.002681948	0.715566694 Hartree
104	RY*(4)C2 s(82.22%)p0.13(10.73%)d0.09(7.04%)	0.000808900	1.106518157 Hartree
105	RY*(5)C2 s(7.95%)p0.32(2.54%)d11.25(89.51%)	0.000133616	2.284488285 Hartree
106	RY*(6)C2 s(0.01%)p1.00(8.90%)d10.24(91.09%)	0.000033191	1.898305756 Hartree
107	RY*(7)C2 s(0.89%)p0.83(0.75%)d99.99(98.36%)	0.000020807	2.215450897 Hartree
108	RY*(8)C2 s(1.61%)p4.54(7.34%)d56.40(91.05%)	0.000029404	2.095831076 Hartree
109	RY*(9)C2 s(0.59%)p6.36(3.76%)d99.99(95.65%)	0.000006522	1.852540353 Hartree
110	RY*(10)C2 s(92.57%)p0.01(0.87%)d0.07(6.56%)	0.000015757	4.054039624 Hartree
111	RY*(1)C3 s(0.09%)p99.99(92.15%)d83.59(7.76%)	0.004386162	1.176272659 Hartree
112	RY*(2)C3 s(2.41%)p36.62(88.23%)d3.88(9.36%)	0.003130012	0.829840534 Hartree
113	RY*(3)C3 s(11.69%)p7.26(84.89%)d0.29(3.42%)	0.002681948	0.715566694 Hartree
114	RY*(4)C3 s(82.22%)p0.13(10.73%)d0.09(7.04%)	0.000808900	1.106518157 Hartree
115	RY*(5)C3 s(7.95%)p0.32(2.54%)d11.25(89.51%)	0.000133616	2.284488285 Hartree
116	RY*(6)C3 s(0.01%)p1.00(8.90%)d10.24(91.09%)	0.000033191	1.898305756 Hartree
117	RY*(7)C3 s(0.89%)p0.83(0.75%)d99.99(98.36%)	0.000020807	2.215450897 Hartree
118	RY*(8)C3 s(1.61%)p4.54(7.34%)d56.40(91.05%)	0.000029404	2.095831076 Hartree
119	RY*(9)C3 s(0.59%)p6.36(3.76%)d99.99(95.65%)	0.000006522	1.852540353 Hartree
120	RY*(10)C3 s(92.57%)p0.01(0.87%)d0.07(6.56%)	0.000015757	4.054039625 Hartree
121	RY*(1)C4 s(0.55%)p99.99(94.09%)d9.70(5.36%)	0.004626163	1.023514278 Hartree
122	RY*(2)C4 s(0.05%)p99.99(97.10%)d53.75(2.85%)	0.002344620	0.752832823 Hartree
123	RY*(3)C4 s(0.29%)p99.99(91.61%)d27.71(8.09%)	0.002035630	0.881049117 Hartree
124	RY*(4)C4 s(52.45%)p0.02(1.27%)d0.88(46.28%)	0.000788228	1.767575248 Hartree
125	RY*(5)C4 s(27.62%)p0.10(2.80%)d2.52(69.58%)	0.000500585	1.891632954 Hartree
126	RY*(6)C4 s(9.24%)p0.01(0.09%)d9.81(90.67%)	0.000297105	1.988311498 Hartree
127	RY*(7)C4 s(6.01%)p0.47(2.82%)d15.17(91.17%)	0.000227419	2.171845616 Hartree
128	RY*(8)C4 s(0.16%)p40.74(6.33%)d99.99(93.52%)	0.000134597	2.021163671 Hartree
129	RY*(9)C4 s(3.88%)p1.03(4.00%)d23.71(92.12%)	0.000018771	2.065848056 Hartree
130	RY*(10)C4 s(99.73%)p0.00(0.12%)d0.00(0.16%)	0.000018347	4.263060487 Hartree
131	RY*(1)C5 s(0.00%)p1.00(94.63%)d0.06(5.37%)	0.004502760	1.101087280 Hartree
132	RY*(2)C5 s(16.23%)p4.69(76.16%)d0.47(7.61%)	0.003058719	1.297596027 Hartree
133	RY*(3)C5 s(74.75%)p0.18(13.53%)d0.16(11.72%)	0.001392688	1.694858820 Hartree
134	RY*(4)C5 s(0.67%)p99.99(82.14%)d25.84(17.20%)	0.001053392	1.196328148 Hartree
135	RY*(5)C5 s(6.36%)p0.33(2.08%)d14.39(91.55%)	0.000605440	1.954393956 Hartree
136	RY*(6)C5 s(0.25%)p1.34(0.33%)d99.99(99.42%)	0.000609283	1.925555238 Hartree
137	RY*(7)C5 s(1.65%)p9.91(16.32%)d49.83(82.04%)	0.000449827	1.928831056 Hartree
138	RY*(8)C5 s(0.14%)p57.54(7.83%)d99.99(92.04%)	0.000190442	2.152644253 Hartree
139	RY*(9)C5 s(0.65%)p10.88(7.07%)d99.99(92.28%)	0.000171676	2.258845340 Hartree
140	RY*(10)C5 s(99.31%)p0.00(0.10%)d0.01(0.59%)	0.000019085	4.405788001 Hartree
141	RY*(1)C6 s(0.00%)p1.00(94.63%)d0.06(5.37%)	0.004502760	1.101087280 Hartree
142	RY*(2)C6 s(16.23%)p4.69(76.16%)d0.47(7.61%)	0.003058719	1.297596027 Hartree
143	RY*(3)C6 s(74.75%)p0.18(13.53%)d0.16(11.72%)	0.001392688	1.694858820 Hartree
144	RY*(4)C6 s(0.67%)p99.99(82.14%)d25.84(17.20%)	0.001053392	1.196328148 Hartree
145	RY*(5)C6 s(6.36%)p0.33(2.08%)d14.39(91.55%)	0.000605440	1.954393956 Hartree
146	RY*(6)C6 s(0.25%)p1.34(0.33%)d99.99(99.42%)	0.000609283	1.925555238 Hartree
147	RY*(7)C6 s(1.65%)p9.91(16.32%)d49.83(82.04%)	0.000449827	1.928831056 Hartree
148	RY*(8)C6 s(0.14%)p57.54(7.83%)d99.99(92.04%)	0.000190442	2.152644253 Hartree
149	RY*(9)C6 s(0.65%)p10.88(7.07%)d99.99(92.28%)	0.000171676	2.258845340 Hartree
150	RY*(10)C6 s(99.31%)p0.00(0.10%)d0.01(0.59%)	0.000019085	4.405788001 Hartree
151	RY*(1)C7 s(23.72%)p3.19(75.69%)d0.02(0.58%)	0.019783218	0.620848225 Hartree
152	RY*(2)C7 s(7.83%)p10.46(81.89%)d1.31(10.28%)	0.003344335	0.878758308 Hartree
153	RY*(3)C7 s(34.72%)p1.78(61.75%)d0.10(3.53%)	0.002635909	0.941268559 Hartree
154	RY*(4)C7 s(35.06%)p1.46(51.13%)d0.39(13.81%)	0.001943763	1.075778155 Hartree
155	RY*(5)C7 s(9.67%)p1.23(11.87%)d8.11(78.45%)	0.000152298	2.472023216 Hartree
156	RY*(6)C7 s(14.81%)p0.36(5.40%)d5.39(79.79%)	0.000064899	3.108166750 Hartree
157	RY*(7)C7 s(0.19%)p26.40(4.93%)d99.99(94.88%)	0.000030361	2.087687840 Hartree
158	RY*(8)C7 s(72.03%)p0.02(1.37%)d0.37(26.60%)	0.000019042	3.349853462 Hartree
159	RY*(9)C7 s(1.70%)p0.54(0.92%)d57.20(97.38%)	0.000019368	2.011188735 Hartree
160	RY*(10)C7 s(0.11%)p47.55(5.37%)d99.99(94.52%)	0.000009152	1.926218802 Hartree
161	RY*(1)N8 s(76.96%)p0.29(22.41%)d0.01(0.62%)	0.002655902	1.719409118 Hartree
162	RY*(2)N8 s(21.51%)p2.74(59.03%)d0.90(19.45%)	0.000158981	1.267812936 Hartree
163	RY*(3)N8 s(1.14%)p83.91(96.04%)d2.46(2.81%)	0.000048485	0.880874709 Hartree
164	RY*(4)N8 s(0.35%)p99.99(94.62%)d14.36(5.03%)	0.000031065	0.853168402 Hartree
165	RY*(5)N8 s(97.74%)p0.02(2.00%)d0.00(0.26%)	0.000003669	3.975025387 Hartree
166	RY*(6)N8 s(1.59%)p8.95(14.26%)d52.80(84.15%)	0.000005611	2.037633161 Hartree
167	RY*(7)N8 s(0.01%)p1.00(2.04%)d47.97(97.95%)	0.000004439	1.787174580 Hartree
168	RY*(8)N8 s(0.02%)p99.99(2.30%)d99.99(97.68%)	0.000002713	1.742251504 Hartree
169	RY*(9)N8 s(0.26%)p13.55(3.58%)d99.99(96.16%)	0.000003806	1.901811877 Hartree
170	RY*(10)N8 s(0.36%)p13.68(4.95%)d99.99(94.69%)	0.000001949	1.789880354 Hartree
171	RY*(1)C9 s(23.24%)p3.28(76.18%)d0.02(0.58%)	0.019983056	0.605006285 Hartree
172	RY*(2)C9 s(2.66%)p32.82(87.21%)d3.81(10.13%)	0.003106271	0.848655861 Hartree
173	RY*(3)C9 s(69.55%)p0.43(29.61%)d0.01(0.84%)	0.002344277	1.090595855 Hartree
174	RY*(4)C9 s(6.69%)p11.27(75.33%)d2.69(17.99%)	0.002025369	0.992057363 Hartree
175	RY*(5)C9 s(23.27%)p0.33(7.74%)d2.96(68.98%)	0.000118495	3.142866218 Hartree
176	RY*(6)C9 s(16.23%)p0.63(10.23%)d4.53(73.55%)	0.000051260	2.619506949 Hartree
177	RY*(7)C9 s(46.15%)p0.03(1.22%)d1.14(52.63%)	0.000022638	2.959540185 Hartree
178	RY*(8)C9 s(1.29%)p1.49(1.92%)d75.07(96.79%)	0.000025609	1.962462500 Hartree
179	RY*(9)C9 s(7.63%)p1.09(8.35%)d11.01(84.02%)	0.000023985	2.230365490 Hartree
180	RY*(10)C9 s(3.14%)p0.81(2.54%)d30.01(94.32%)	0.000008507	2.025048075 Hartree
181	RY*(1)N10 s(77.30%)p0.29(22.06%)d0.01(0.63%)	0.002624122	1.722872534 Hartree
182	RY*(2)N10 s(21.49%)p2.78(59.79%)d0.87(18.72%)	0.000155000	1.258244647 Hartree
183	RY*(3)N10 s(0.15%)p99.99(97.80%)d13.26(2.05%)	0.000028159	0.812755110 Hartree
184	RY*(4)N10 s(1.82%)p49.47(90.05%)d4.46(8.13%)	0.000031611	0.943105055 Hartree
185	RY*(5)N10 s(97.56%)p0.02(2.31%)d0.00(0.12%)	0.000003654	3.977100346 Hartree
186	RY*(6)N10 s(0.01%)p1.00(0.22%)d99.99(99.77%)	0.000001091	1.769952302 Hartree
187	RY*(7)N10 s(0.02%)p84.38(1.85%)d99.99(98.13%)	0.000003562	1.804216632 Hartree
188	RY*(8)N10 s(0.94%)p20.11(18.97%)d84.86(80.08%)	0.000006464	1.986025518 Hartree
189	RY*(9)N10 s(0.05%)p64.62(3.39%)d99.99(96.56%)	0.000002298	1.748829019 Hartree
190	RY*(10)N10 s(0.60%)p7.97(4.79%)d99.99(94.61%)	0.000003005	1.936535837 Hartree
191	RY*(1)C11 s(23.72%)p3.19(75.69%)d0.02(0.58%)	0.019783218	0.620848225 Hartree
192	RY*(2)C11 s(7.83%)p10.46(81.89%)d1.31(10.28%)	0.003344335	0.878758308 Hartree
193	RY*(3)C11 s(34.72%)p1.78(61.75%)d0.10(3.53%)	0.002635909	0.941268559 Hartree
194	RY*(4)C11 s(35.06%)p1.46(51.13%)d0.39(13.81%)	0.001943763	1.075778155 Hartree
195	RY*(5)C11 s(9.67%)p1.23(11.87%)d8.11(78.45%)	0.000152298	2.472023216 Hartree
196	RY*(6)C11 s(14.81%)p0.36(5.40%)d5.39(79.79%)	0.000064899	3.108166750 Hartree
197	RY*(7)C11 s(0.19%)p26.40(4.93%)d99.99(94.88%)	0.000030361	2.087687840 Hartree
198	RY*(8)C11 s(72.03%)p0.02(1.37%)d0.37(26.60%)	0.000019042	3.349853461 Hartree
199	RY*(9)C11 s(1.70%)p0.54(0.92%)d57.20(97.38%)	0.000019368	2.011188735 Hartree
200	RY*(10)C11 s(0.11%)p47.55(5.37%)d99.99(94.52%)	0.000009152	1.926218802 Hartree
201	RY*(1)N12 s(76.96%)p0.29(22.41%)d0.01(0.62%)	0.002655902	1.719409118 Hartree
202	RY*(2)N12 s(21.51%)p2.74(59.03%)d0.90(19.45%)	0.000158981	1.267812936 Hartree
203	RY*(3)N12 s(1.14%)p83.91(96.04%)d2.46(2.81%)	0.000048485	0.880874709 Hartree
204	RY*(4)N12 s(0.35%)p99.99(94.62%)d14.36(5.03%)	0.000031065	0.853168402 Hartree
205	RY*(5)N12 s(97.74%)p0.02(2.00%)d0.00(0.26%)	0.000003669	3.975025387 Hartree
206	RY*(6)N12 s(1.59%)p8.95(14.26%)d52.80(84.15%)	0.000005611	2.037633161 Hartree
207	RY*(7)N12 s(0.01%)p1.00(2.04%)d47.97(97.95%)	0.000004439	1.787174580 Hartree
208	RY*(8)N12 s(0.02%)p99.99(2.30%)d99.99(97.68%)	0.000002713	1.742251504 Hartree
209	RY*(9)N12 s(0.26%)p13.55(3.58%)d99.99(96.16%)	0.000003806	1.901811877 Hartree
210	RY*(10)N12 s(0.36%)p13.68(4.95%)d99.99(94.69%)	0.000001949	1.789880354 Hartree
211	RY*(1)C13 s(23.24%)p3.28(76.18%)d0.02(0.58%)	0.019983056	0.605006285 Hartree
212	RY*(2)C13 s(2.66%)p32.82(87.21%)d3.81(10.13%)	0.003106271	0.848655861 Hartree
213	RY*(3)C13 s(69.55%)p0.43(29.61%)d0.01(0.84%)	0.002344277	1.090595855 Hartree
214	RY*(4)C13 s(6.69%)p11.27(75.33%)d2.69(17.99%)	0.002025369	0.992057363 Hartree
215	RY*(5)C13 s(23.27%)p0.33(7.74%)d2.96(68.98%)	0.000118495	3.142866218 Hartree
216	RY*(6)C13 s(16.23%)p0.63(10.23%)d4.53(73.55%)	0.000051260	2.619506949 Hartree
217	RY*(7)C13 s(46.15%)p0.03(1.22%)d1.14(52.63%)	0.000022638	2.959540185 Hartree
218	RY*(8)C13 s(1.29%)p1.49(1.92%)d75.07(96.79%)	0.000025609	1.962462500 Hartree
219	RY*(9)C13 s(7.63%)p1.09(8.35%)d11.01(84.02%)	0.000023985	2.230365490 Hartree
220	RY*(10)C13 s(3.14%)p0.81(2.54%)d30.01(94.32%)	0.000008507	2.025048075 Hartree
221	RY*(1)N14 s(77.30%)p0.29(22.06%)d0.01(0.63%)	0.002624122	1.722872534 Hartree
222	RY*(2)N14 s(21.49%)p2.78(59.79%)d0.87(18.72%)	0.000155000	1.258244647 Hartree
223	RY*(3)N14 s(0.15%)p99.99(97.80%)d13.26(2.05%)	0.000028159	0.812755110 Hartree
224	RY*(4)N14 s(1.82%)p49.47(90.05%)d4.46(8.13%)	0.000031611	0.943105055 Hartree
225	RY*(5)N14 s(97.56%)p0.02(2.31%)d0.00(0.12%)	0.000003654	3.977100345 Hartree
226	RY*(6)N14 s(0.01%)p1.00(0.22%)d99.99(99.77%)	0.000001091	1.769952302 Hartree
227	RY*(7)N14 s(0.02%)p84.38(1.85%)d99.99(98.13%)	0.000003562	1.804216632 Hartree
228	RY*(8)N14 s(0.94%)p20.11(18.97%)d84.86(80.08%)	0.000006464	1.986025518 Hartree
229	RY*(9)N14 s(0.05%)p64.62(3.39%)d99.99(96.56%)	0.000002298	1.748829019 Hartree
230	RY*(10)N14 s(0.60%)p7.97(4.79%)d99.99(94.61%)	0.000003005	1.936535837 Hartree
231	RY*(1)H15 s(100.00%)	0.001564347	0.639612694 Hartree
232	RY*(1)C16 s(1.42%)p60.10(85.28%)d9.37(13.30%)	0.002188347	0.915401657 Hartree
233	RY*(2)C16 s(0.60%)p99.99(90.06%)d15.55(9.34%)	0.001810328	0.866377032 Hartree
234	RY*(3)C16 s(53.30%)p0.75(40.19%)d0.12(6.51%)	0.000398193	1.054582309 Hartree
235	RY*(4)C16 s(37.04%)p1.57(58.23%)d0.13(4.73%)	0.000224625	0.986088148 Hartree
236	RY*(5)C16 s(2.16%)p4.94(10.67%)d40.38(87.17%)	0.000044721	1.885323487 Hartree
237	RY*(6)C16 s(1.02%)p2.79(2.83%)d94.59(96.15%)	0.000009531	2.018364455 Hartree
238	RY*(7)C16 s(1.46%)p0.57(0.83%)d66.94(97.71%)	0.000017960	2.050911523 Hartree
239	RY*(8)C16 s(8.66%)p1.17(10.16%)d9.37(81.18%)	0.000015263	1.945874029 Hartree
240	RY*(9)C16 s(94.34%)p0.01(1.29%)d0.05(4.37%)	0.000001850	4.041471678 Hartree
241	RY*(10)C16 s(0.02%)p26.10(0.65%)d99.99(99.32%)	0.000006433	1.892437070 Hartree
242	RY*(1)H17 s(100.00%)	0.000996706	0.679772468 Hartree
243	RY*(1)H18 s(100.00%)	0.000661728	0.634360122 Hartree
244	RY*(1)H19 s(100.00%)	0.001478949	0.737126485 Hartree
245	RY*(1)H20 s(100.00%)	0.000901233	0.565317168 Hartree
246	RY*(1)H21 s(100.00%)	0.000901233	0.565317168 Hartree
247	RY*(1)H22 s(100.00%)	0.001564347	0.639612694 Hartree
248	RY*(1)C23 s(1.42%)p60.10(85.28%)d9.37(13.30%)	0.002188347	0.915401657 Hartree
249	RY*(2)C23 s(0.60%)p99.99(90.06%)d15.55(9.34%)	0.001810328	0.866377032 Hartree
250	RY*(3)C23 s(53.30%)p0.75(40.19%)d0.12(6.51%)	0.000398193	1.054582309 Hartree
251	RY*(4)C23 s(37.04%)p1.57(58.23%)d0.13(4.73%)	0.000224625	0.986088148 Hartree
252	RY*(5)C23 s(2.16%)p4.94(10.67%)d40.38(87.17%)	0.000044721	1.885323487 Hartree
253	RY*(6)C23 s(1.02%)p2.79(2.83%)d94.59(96.15%)	0.000009531	2.018364455 Hartree
254	RY*(7)C23 s(1.46%)p0.57(0.83%)d66.94(97.71%)	0.000017960	2.050911523 Hartree
255	RY*(8)C23 s(8.66%)p1.17(10.16%)d9.37(81.18%)	0.000015263	1.945874029 Hartree
256	RY*(9)C23 s(94.34%)p0.01(1.29%)d0.05(4.37%)	0.000001850	4.041471678 Hartree
257	RY*(10)C23 s(0.02%)p26.10(0.65%)d99.99(99.32%)	0.000006433	1.892437070 Hartree
258	RY*(1)H24 s(100.00%)	0.000996706	0.679772468 Hartree
259	RY*(1)H25 s(100.00%)	0.000661728	0.634360122 Hartree
260	RY*(1)H26 s(100.00%)	0.001478949	0.737126485 Hartree

Natural Bond Orbitals

Display Range		- / 260
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	9725, 9726	1.972383806	-0.661305746 Hartree
2	BD(1)C1-C6	9727, 9728	1.948171994	-0.671535977 Hartree
3	BD(1)C1-H22	9729, 9730	1.959601700	-0.528690283 Hartree
4	BD(1)C1-C23	9731, 9732	1.972449373	-0.635068183 Hartree
5	BD(1)C2-C3	9733, 9734	1.984862125	-0.772885227 Hartree
6	BD(2)C2-C3	9735, 9736	1.957117009	-0.303659479 Hartree
7	BD(1)C2-H21	9737, 9738	1.975642621	-0.543242883 Hartree
8	BD(1)C3-C4	9739, 9740	1.972383806	-0.661305746 Hartree
9	BD(1)C3-H20	9741, 9742	1.975642621	-0.543242883 Hartree
10	BD(1)C4-C5	9743, 9744	1.948171994	-0.671535977 Hartree
11	BD(1)C4-H15	9745, 9746	1.959601700	-0.528690283 Hartree
12	BD(1)C4-C16	9747, 9748	1.972449373	-0.635068183 Hartree
13	BD(1)C5-C6	9749, 9750	1.938763176	-0.692023399 Hartree
14	BD(1)C5-C11	9751, 9752	1.967106471	-0.744471252 Hartree
15	BD(1)C5-C13	9753, 9754	1.968991294	-0.746757631 Hartree
16	BD(1)C6-C7	9755, 9756	1.967106471	-0.744471252 Hartree
17	BD(1)C6-C9	9757, 9758	1.968991294	-0.746757631 Hartree
18	BD(1)C7-N8	9759, 9760	1.995747078	-1.087743077 Hartree
19	BD(2)C7-N8	9761, 9762	1.986923205	-0.378278542 Hartree
20	BD(3)C7-N8	9763, 9764	1.979877172	-0.377459465 Hartree
21	BD(1)C9-N10	9765, 9766	1.995776090	-1.083620211 Hartree
22	BD(2)C9-N10	9767, 9768	1.984670478	-0.374152719 Hartree
23	BD(3)C9-N10	9769, 9770	1.980340279	-0.374906459 Hartree
24	BD(1)C11-N12	9771, 9772	1.995747078	-1.087743077 Hartree
25	BD(2)C11-N12	9773, 9774	1.986923205	-0.378278542 Hartree
26	BD(3)C11-N12	9775, 9776	1.979877172	-0.377459465 Hartree
27	BD(1)C13-N14	9777, 9778	1.995776090	-1.083620211 Hartree
28	BD(2)C13-N14	9779, 9780	1.984670478	-0.374152719 Hartree
29	BD(3)C13-N14	9781, 9782	1.980340279	-0.374906459 Hartree
30	BD(1)C16-H17	9783, 9784	1.986989211	-0.515121759 Hartree
31	BD(1)C16-H18	9785, 9786	1.984484643	-0.517091117 Hartree
32	BD(1)C16-H19	9787, 9788	1.990110736	-0.517006086 Hartree
33	BD(1)C23-H24	9789, 9790	1.986989211	-0.515121759 Hartree
34	BD(1)C23-H25	9791, 9792	1.984484643	-0.517091117 Hartree
35	BD(1)C23-H26	9793, 9794	1.990110736	-0.517006086 Hartree
36	CR(1)C1	9795	1.999115675	-10.119625938 Hartree
37	CR(1)C2	9796	1.998990060	-10.085408580 Hartree
38	CR(1)C3	9797	1.998990060	-10.085408580 Hartree
39	CR(1)C4	9798	1.999115675	-10.119625938 Hartree
40	CR(1)C5	9799	1.998765646	-10.192200011 Hartree
41	CR(1)C6	9800	1.998765646	-10.192200011 Hartree
42	CR(1)C7	9801	1.999349318	-10.139906191 Hartree
43	CR(1)N8	9802	1.999621489	-14.114833350 Hartree
44	CR(1)C9	9803	1.999364069	-10.136420742 Hartree
45	CR(1)N10	9804	1.999628265	-14.112764075 Hartree
46	CR(1)C11	9805	1.999349318	-10.139906191 Hartree
47	CR(1)N12	9806	1.999621487	-14.114833342 Hartree
48	CR(1)C13	9807	1.999364069	-10.136420742 Hartree
49	CR(1)N14	9808	1.999628266	-14.112764082 Hartree
50	CR(1)C16	9809	1.999390921	-10.086393321 Hartree
51	CR(1)C23	9810	1.999390921	-10.086393321 Hartree
52	LP(1)N8	9811	1.963780348	-0.549855404 Hartree
53	LP(1)N10	9812	1.964722431	-0.546848446 Hartree
54	LP(1)N12	9813	1.963780347	-0.549855403 Hartree
55	LP(1)N14	9814	1.964722432	-0.546848447 Hartree
56	RY*(1)C1	9815	0.004626163	1.023514278 Hartree
57	RY*(2)C1	9816	0.002344620	0.752832823 Hartree
58	RY*(3)C1	9817	0.002035630	0.881049117 Hartree
59	RY*(4)C1	9818	0.000788228	1.767575248 Hartree
60	RY*(5)C1	9819	0.000500585	1.891632955 Hartree
61	RY*(6)C1	9820	0.000297105	1.988311498 Hartree
62	RY*(7)C1	9821	0.000227419	2.171845616 Hartree
63	RY*(8)C1	9822	0.000134597	2.021163671 Hartree
64	RY*(9)C1	9823	0.000018771	2.065848056 Hartree
65	RY*(10)C1	9824	0.000018347	4.263060487 Hartree
66	RY*(1)C2	9825	0.004386162	1.176272659 Hartree
67	RY*(2)C2	9826	0.003130012	0.829840534 Hartree
68	RY*(3)C2	9827	0.002681948	0.715566694 Hartree
69	RY*(4)C2	9828	0.000808900	1.106518157 Hartree
70	RY*(5)C2	9829	0.000133616	2.284488285 Hartree
71	RY*(6)C2	9830	0.000033191	1.898305756 Hartree
72	RY*(7)C2	9831	0.000020807	2.215450897 Hartree
73	RY*(8)C2	9832	0.000029404	2.095831076 Hartree
74	RY*(9)C2	9833	0.000006522	1.852540353 Hartree
75	RY*(10)C2	9834	0.000015757	4.054039624 Hartree
76	RY*(1)C3	9835	0.004386162	1.176272659 Hartree
77	RY*(2)C3	9836	0.003130012	0.829840534 Hartree
78	RY*(3)C3	9837	0.002681948	0.715566694 Hartree
79	RY*(4)C3	9838	0.000808900	1.106518157 Hartree
80	RY*(5)C3	9839	0.000133616	2.284488285 Hartree
81	RY*(6)C3	9840	0.000033191	1.898305756 Hartree
82	RY*(7)C3	9841	0.000020807	2.215450897 Hartree
83	RY*(8)C3	9842	0.000029404	2.095831076 Hartree
84	RY*(9)C3	9843	0.000006522	1.852540353 Hartree
85	RY*(10)C3	9844	0.000015757	4.054039625 Hartree
86	RY*(1)C4	9845	0.004626163	1.023514278 Hartree
87	RY*(2)C4	9846	0.002344620	0.752832823 Hartree
88	RY*(3)C4	9847	0.002035630	0.881049117 Hartree
89	RY*(4)C4	9848	0.000788228	1.767575248 Hartree
90	RY*(5)C4	9849	0.000500585	1.891632954 Hartree
91	RY*(6)C4	9850	0.000297105	1.988311498 Hartree
92	RY*(7)C4	9851	0.000227419	2.171845616 Hartree
93	RY*(8)C4	9852	0.000134597	2.021163671 Hartree
94	RY*(9)C4	9853	0.000018771	2.065848056 Hartree
95	RY*(10)C4	9854	0.000018347	4.263060487 Hartree
96	RY*(1)C5	9855	0.004502760	1.101087280 Hartree
97	RY*(2)C5	9856	0.003058719	1.297596027 Hartree
98	RY*(3)C5	9857	0.001392688	1.694858820 Hartree
99	RY*(4)C5	9858	0.001053392	1.196328148 Hartree
100	RY*(5)C5	9859	0.000605440	1.954393956 Hartree
101	RY*(6)C5	9860	0.000609283	1.925555238 Hartree
102	RY*(7)C5	9861	0.000449827	1.928831056 Hartree
103	RY*(8)C5	9862	0.000190442	2.152644253 Hartree
104	RY*(9)C5	9863	0.000171676	2.258845340 Hartree
105	RY*(10)C5	9864	0.000019085	4.405788001 Hartree
106	RY*(1)C6	9865	0.004502760	1.101087280 Hartree
107	RY*(2)C6	9866	0.003058719	1.297596027 Hartree
108	RY*(3)C6	9867	0.001392688	1.694858820 Hartree
109	RY*(4)C6	9868	0.001053392	1.196328148 Hartree
110	RY*(5)C6	9869	0.000605440	1.954393956 Hartree
111	RY*(6)C6	9870	0.000609283	1.925555238 Hartree
112	RY*(7)C6	9871	0.000449827	1.928831056 Hartree
113	RY*(8)C6	9872	0.000190442	2.152644253 Hartree
114	RY*(9)C6	9873	0.000171676	2.258845340 Hartree
115	RY*(10)C6	9874	0.000019085	4.405788001 Hartree
116	RY*(1)C7	9875	0.019783218	0.620848225 Hartree
117	RY*(2)C7	9876	0.003344335	0.878758308 Hartree
118	RY*(3)C7	9877	0.002635909	0.941268559 Hartree
119	RY*(4)C7	9878	0.001943763	1.075778155 Hartree
120	RY*(5)C7	9879	0.000152298	2.472023216 Hartree
121	RY*(6)C7	9880	0.000064899	3.108166750 Hartree
122	RY*(7)C7	9881	0.000030361	2.087687840 Hartree
123	RY*(8)C7	9882	0.000019042	3.349853462 Hartree
124	RY*(9)C7	9883	0.000019368	2.011188735 Hartree
125	RY*(10)C7	9884	0.000009152	1.926218802 Hartree
126	RY*(1)N8	9885	0.002655902	1.719409118 Hartree
127	RY*(2)N8	9886	0.000158981	1.267812936 Hartree
128	RY*(3)N8	9887	0.000048485	0.880874709 Hartree
129	RY*(4)N8	9888	0.000031065	0.853168402 Hartree
130	RY*(5)N8	9889	0.000003669	3.975025387 Hartree
131	RY*(6)N8	9890	0.000005611	2.037633161 Hartree
132	RY*(7)N8	9891	0.000004439	1.787174580 Hartree
133	RY*(8)N8	9892	0.000002713	1.742251504 Hartree
134	RY*(9)N8	9893	0.000003806	1.901811877 Hartree
135	RY*(10)N8	9894	0.000001949	1.789880354 Hartree
136	RY*(1)C9	9895	0.019983056	0.605006285 Hartree
137	RY*(2)C9	9896	0.003106271	0.848655861 Hartree
138	RY*(3)C9	9897	0.002344277	1.090595855 Hartree
139	RY*(4)C9	9898	0.002025369	0.992057363 Hartree
140	RY*(5)C9	9899	0.000118495	3.142866218 Hartree
141	RY*(6)C9	9900	0.000051260	2.619506949 Hartree
142	RY*(7)C9	9901	0.000022638	2.959540185 Hartree
143	RY*(8)C9	9902	0.000025609	1.962462500 Hartree
144	RY*(9)C9	9903	0.000023985	2.230365490 Hartree
145	RY*(10)C9	9904	0.000008507	2.025048075 Hartree
146	RY*(1)N10	9905	0.002624122	1.722872534 Hartree
147	RY*(2)N10	9906	0.000155000	1.258244647 Hartree
148	RY*(3)N10	9907	0.000028159	0.812755110 Hartree
149	RY*(4)N10	9908	0.000031611	0.943105055 Hartree
150	RY*(5)N10	9909	0.000003654	3.977100346 Hartree
151	RY*(6)N10	9910	0.000001091	1.769952302 Hartree
152	RY*(7)N10	9911	0.000003562	1.804216632 Hartree
153	RY*(8)N10	9912	0.000006464	1.986025518 Hartree
154	RY*(9)N10	9913	0.000002298	1.748829019 Hartree
155	RY*(10)N10	9914	0.000003005	1.936535837 Hartree
156	RY*(1)C11	9915	0.019783218	0.620848225 Hartree
157	RY*(2)C11	9916	0.003344335	0.878758308 Hartree
158	RY*(3)C11	9917	0.002635909	0.941268559 Hartree
159	RY*(4)C11	9918	0.001943763	1.075778155 Hartree
160	RY*(5)C11	9919	0.000152298	2.472023216 Hartree
161	RY*(6)C11	9920	0.000064899	3.108166750 Hartree
162	RY*(7)C11	9921	0.000030361	2.087687840 Hartree
163	RY*(8)C11	9922	0.000019042	3.349853461 Hartree
164	RY*(9)C11	9923	0.000019368	2.011188735 Hartree
165	RY*(10)C11	9924	0.000009152	1.926218802 Hartree
166	RY*(1)N12	9925	0.002655902	1.719409118 Hartree
167	RY*(2)N12	9926	0.000158981	1.267812936 Hartree
168	RY*(3)N12	9927	0.000048485	0.880874709 Hartree
169	RY*(4)N12	9928	0.000031065	0.853168402 Hartree
170	RY*(5)N12	9929	0.000003669	3.975025387 Hartree
171	RY*(6)N12	9930	0.000005611	2.037633161 Hartree
172	RY*(7)N12	9931	0.000004439	1.787174580 Hartree
173	RY*(8)N12	9932	0.000002713	1.742251504 Hartree
174	RY*(9)N12	9933	0.000003806	1.901811877 Hartree
175	RY*(10)N12	9934	0.000001949	1.789880354 Hartree
176	RY*(1)C13	9935	0.019983056	0.605006285 Hartree
177	RY*(2)C13	9936	0.003106271	0.848655861 Hartree
178	RY*(3)C13	9937	0.002344277	1.090595855 Hartree
179	RY*(4)C13	9938	0.002025369	0.992057363 Hartree
180	RY*(5)C13	9939	0.000118495	3.142866218 Hartree
181	RY*(6)C13	9940	0.000051260	2.619506949 Hartree
182	RY*(7)C13	9941	0.000022638	2.959540185 Hartree
183	RY*(8)C13	9942	0.000025609	1.962462500 Hartree
184	RY*(9)C13	9943	0.000023985	2.230365490 Hartree
185	RY*(10)C13	9944	0.000008507	2.025048075 Hartree
186	RY*(1)N14	9945	0.002624122	1.722872534 Hartree
187	RY*(2)N14	9946	0.000155000	1.258244647 Hartree
188	RY*(3)N14	9947	0.000028159	0.812755110 Hartree
189	RY*(4)N14	9948	0.000031611	0.943105055 Hartree
190	RY*(5)N14	9949	0.000003654	3.977100345 Hartree
191	RY*(6)N14	9950	0.000001091	1.769952302 Hartree
192	RY*(7)N14	9951	0.000003562	1.804216632 Hartree
193	RY*(8)N14	9952	0.000006464	1.986025518 Hartree
194	RY*(9)N14	9953	0.000002298	1.748829019 Hartree
195	RY*(10)N14	9954	0.000003005	1.936535837 Hartree
196	RY*(1)H15	9955	0.001564347	0.639612694 Hartree
197	RY*(1)C16	9956	0.002188347	0.915401657 Hartree
198	RY*(2)C16	9957	0.001810328	0.866377032 Hartree
199	RY*(3)C16	9958	0.000398193	1.054582309 Hartree
200	RY*(4)C16	9959	0.000224625	0.986088148 Hartree
201	RY*(5)C16	9960	0.000044721	1.885323487 Hartree
202	RY*(6)C16	9961	0.000009531	2.018364455 Hartree
203	RY*(7)C16	9962	0.000017960	2.050911523 Hartree
204	RY*(8)C16	9963	0.000015263	1.945874029 Hartree
205	RY*(9)C16	9964	0.000001850	4.041471678 Hartree
206	RY*(10)C16	9965	0.000006433	1.892437070 Hartree
207	RY*(1)H17	9966	0.000996706	0.679772468 Hartree
208	RY*(1)H18	9967	0.000661728	0.634360122 Hartree
209	RY*(1)H19	9968	0.001478949	0.737126485 Hartree
210	RY*(1)H20	9969	0.000901233	0.565317168 Hartree
211	RY*(1)H21	9970	0.000901233	0.565317168 Hartree
212	RY*(1)H22	9971	0.001564347	0.639612694 Hartree
213	RY*(1)C23	9972	0.002188347	0.915401657 Hartree
214	RY*(2)C23	9973	0.001810328	0.866377032 Hartree
215	RY*(3)C23	9974	0.000398193	1.054582309 Hartree
216	RY*(4)C23	9975	0.000224625	0.986088148 Hartree
217	RY*(5)C23	9976	0.000044721	1.885323487 Hartree
218	RY*(6)C23	9977	0.000009531	2.018364455 Hartree
219	RY*(7)C23	9978	0.000017960	2.050911523 Hartree
220	RY*(8)C23	9979	0.000015263	1.945874029 Hartree
221	RY*(9)C23	9980	0.000001850	4.041471678 Hartree
222	RY*(10)C23	9981	0.000006433	1.892437070 Hartree
223	RY*(1)H24	9982	0.000996706	0.679772468 Hartree
224	RY*(1)H25	9983	0.000661728	0.634360122 Hartree
225	RY*(1)H26	9984	0.001478949	0.737126485 Hartree
226	BD*(1)C1-C2		0.023643643	0.379177026 Hartree
227	BD*(1)C1-C6		0.039354008	0.290960400 Hartree
228	BD*(1)C1-H22		0.018430966	0.377573573 Hartree
229	BD*(1)C1-C23		0.016741518	0.332485704 Hartree
230	BD*(1)C2-C3		0.013546860	0.633412632 Hartree
231	BD*(2)C2-C3		0.053877400	0.019943626 Hartree
232	BD*(1)C2-H21		0.012669803	0.417598114 Hartree
233	BD*(1)C3-C4		0.023643643	0.379177026 Hartree
234	BD*(1)C3-H20		0.012669803	0.417598114 Hartree
235	BD*(1)C4-C5		0.039354008	0.290960401 Hartree
236	BD*(1)C4-H15		0.018430966	0.377573573 Hartree
237	BD*(1)C4-C16		0.016741518	0.332485704 Hartree
238	BD*(1)C5-C6		0.059895338	0.248602742 Hartree
239	BD*(1)C5-C11		0.038779881	0.350507674 Hartree
240	BD*(1)C5-C13		0.038966962	0.357520911 Hartree
241	BD*(1)C6-C7		0.038779881	0.350507674 Hartree
242	BD*(1)C6-C9		0.038966962	0.357520911 Hartree
243	BD*(1)C7-N8		0.010584085	0.841840760 Hartree
244	BD*(2)C7-N8		0.022053421	0.062518659 Hartree
245	BD*(3)C7-N8		0.022732015	0.060636619 Hartree
246	BD*(1)C9-N10		0.010496876	0.844834338 Hartree
247	BD*(2)C9-N10		0.020497637	0.064678284 Hartree
248	BD*(3)C9-N10		0.021442406	0.067283172 Hartree
249	BD*(1)C11-N12		0.010584085	0.841840761 Hartree
250	BD*(2)C11-N12		0.022053421	0.062518659 Hartree
251	BD*(3)C11-N12		0.022732015	0.060636619 Hartree
252	BD*(1)C13-N14		0.010496876	0.844834338 Hartree
253	BD*(2)C13-N14		0.020497637	0.064678284 Hartree
254	BD*(3)C13-N14		0.021442406	0.067283172 Hartree
255	BD*(1)C16-H17		0.007731679	0.409793319 Hartree
256	BD*(1)C16-H18		0.004346856	0.398343389 Hartree
257	BD*(1)C16-H19		0.009404201	0.415732478 Hartree
258	BD*(1)C23-H24		0.007731679	0.409793319 Hartree
259	BD*(1)C23-H25		0.004346856	0.398343389 Hartree
260	BD*(1)C23-H26		0.009404201	0.415732478 Hartree

Quote

Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner

WebMO Job Summary

610693: C12H10N4, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote