WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₁₀N₄
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-681.741737488 Hartree
Dipole Moment	9.8174 Debye
Server	default (2770156)
CPU time	581.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.6660165	0.02221591912
b	0.5812598	0.01938873993
c	0.4607905	0.01537031662

Molecular Orbitals

Display Range		- / 260
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.39082 Hartree
2	-	2	-14.38115 Hartree
3	-	2	-14.34393 Hartree
4	-	2	-14.33808 Hartree
5	-	2	-10.36234 Hartree
6	-	2	-10.31167 Hartree
7	-	2	-10.28367 Hartree
8	-	2	-10.28366 Hartree
9	-	2	-10.27693 Hartree
10	-	2	-10.27421 Hartree
11	-	2	-10.26086 Hartree
12	-	2	-10.25889 Hartree
13	-	2	-10.25041 Hartree
14	-	2	-10.24906 Hartree
15	-	2	-10.23785 Hartree
16	-	2	-10.22991 Hartree
17	-	2	-0.96303 Hartree
18	-	2	-0.94498 Hartree
19	-	2	-0.93095 Hartree
20	-	2	-0.90915 Hartree
21	-	2	-0.90798 Hartree
22	-	2	-0.86572 Hartree
23	-	2	-0.81399 Hartree
24	-	2	-0.77594 Hartree
25	-	2	-0.75960 Hartree
26	-	2	-0.71287 Hartree
27	-	2	-0.66661 Hartree
28	-	2	-0.61313 Hartree
29	-	2	-0.58242 Hartree
30	-	2	-0.56150 Hartree
31	-	2	-0.53484 Hartree
32	-	2	-0.50815 Hartree
33	-	2	-0.49611 Hartree
34	-	2	-0.48215 Hartree
35	-	2	-0.47470 Hartree
36	-	2	-0.46310 Hartree
37	-	2	-0.44377 Hartree
38	-	2	-0.43567 Hartree
39	-	2	-0.41717 Hartree
40	-	2	-0.41100 Hartree
41	-	2	-0.40868 Hartree
42	-	2	-0.39889 Hartree
43	-	2	-0.38644 Hartree
44	-	2	-0.38532 Hartree
45	-	2	-0.37785 Hartree
46	-	2	-0.37416 Hartree
47	-	2	-0.37007 Hartree
48	-	2	-0.36458 Hartree
49	-	2	-0.36200 Hartree
50	-	2	-0.34400 Hartree
51	-	2	-0.33915 Hartree
52	-	2	-0.31450 Hartree
53	-	2	-0.30485 Hartree
54	-	2	-0.29583 Hartree
55	-	2	-0.24298 Hartree
56	-	0	-0.20120 Hartree
57	-	0	-0.12702 Hartree
58	-	0	-0.04007 Hartree
59	-	0	-0.02889 Hartree
60	-	0	-0.00947 Hartree
61	-	0	0.00159 Hartree
62	-	0	0.01271 Hartree
63	-	0	0.02074 Hartree
64	-	0	0.03533 Hartree
65	-	0	0.03659 Hartree
66	-	0	0.06544 Hartree
67	-	0	0.08265 Hartree
68	-	0	0.09395 Hartree
69	-	0	0.09996 Hartree
70	-	0	0.10555 Hartree
71	-	0	0.11292 Hartree
72	-	0	0.12212 Hartree
73	-	0	0.12852 Hartree
74	-	0	0.13161 Hartree
75	-	0	0.14177 Hartree
76	-	0	0.14577 Hartree
77	-	0	0.15238 Hartree
78	-	0	0.16006 Hartree
79	-	0	0.16496 Hartree
80	-	0	0.19191 Hartree
81	-	0	0.20121 Hartree
82	-	0	0.20601 Hartree
83	-	0	0.21913 Hartree
84	-	0	0.24369 Hartree
85	-	0	0.29943 Hartree
86	-	0	0.32644 Hartree
87	-	0	0.35062 Hartree
88	-	0	0.36397 Hartree
89	-	0	0.38787 Hartree
90	-	0	0.40650 Hartree
91	-	0	0.45121 Hartree
92	-	0	0.47371 Hartree
93	-	0	0.48023 Hartree
94	-	0	0.49349 Hartree
95	-	0	0.51653 Hartree
96	-	0	0.51964 Hartree
97	-	0	0.52448 Hartree
98	-	0	0.53924 Hartree
99	-	0	0.54545 Hartree
100	-	0	0.55253 Hartree
101	-	0	0.57118 Hartree
102	-	0	0.57922 Hartree
103	-	0	0.58411 Hartree
104	-	0	0.59312 Hartree
105	-	0	0.60760 Hartree
106	-	0	0.61554 Hartree
107	-	0	0.62793 Hartree
108	-	0	0.62851 Hartree
109	-	0	0.65116 Hartree
110	-	0	0.65845 Hartree
111	-	0	0.66688 Hartree
112	-	0	0.67019 Hartree
113	-	0	0.68523 Hartree
114	-	0	0.68855 Hartree
115	-	0	0.70360 Hartree
116	-	0	0.72621 Hartree
117	-	0	0.73328 Hartree
118	-	0	0.74137 Hartree
119	-	0	0.75159 Hartree
120	-	0	0.76222 Hartree
121	-	0	0.76979 Hartree
122	-	0	0.77935 Hartree
123	-	0	0.78390 Hartree
124	-	0	0.79477 Hartree
125	-	0	0.80527 Hartree
126	-	0	0.81481 Hartree
127	-	0	0.81932 Hartree
128	-	0	0.82817 Hartree
129	-	0	0.83581 Hartree
130	-	0	0.84361 Hartree
131	-	0	0.84870 Hartree
132	-	0	0.85785 Hartree
133	-	0	0.86052 Hartree
134	-	0	0.87213 Hartree
135	-	0	0.87669 Hartree
136	-	0	0.88812 Hartree
137	-	0	0.89866 Hartree
138	-	0	0.90911 Hartree
139	-	0	0.93135 Hartree
140	-	0	0.94270 Hartree
141	-	0	0.94929 Hartree
142	-	0	0.95833 Hartree
143	-	0	0.97100 Hartree
144	-	0	0.98899 Hartree
145	-	0	0.99146 Hartree
146	-	0	1.01363 Hartree
147	-	0	1.02575 Hartree
148	-	0	1.05142 Hartree
149	-	0	1.07754 Hartree
150	-	0	1.10529 Hartree
151	-	0	1.13366 Hartree
152	-	0	1.14359 Hartree
153	-	0	1.15750 Hartree
154	-	0	1.20033 Hartree
155	-	0	1.22991 Hartree
156	-	0	1.25692 Hartree
157	-	0	1.28227 Hartree
158	-	0	1.30697 Hartree
159	-	0	1.34393 Hartree
160	-	0	1.35591 Hartree
161	-	0	1.38369 Hartree
162	-	0	1.39469 Hartree
163	-	0	1.43412 Hartree
164	-	0	1.46834 Hartree
165	-	0	1.48039 Hartree
166	-	0	1.48548 Hartree
167	-	0	1.50196 Hartree
168	-	0	1.50820 Hartree
169	-	0	1.53488 Hartree
170	-	0	1.55655 Hartree
171	-	0	1.56822 Hartree
172	-	0	1.57540 Hartree
173	-	0	1.58279 Hartree
174	-	0	1.61174 Hartree
175	-	0	1.62124 Hartree
176	-	0	1.64062 Hartree
177	-	0	1.64876 Hartree
178	-	0	1.67485 Hartree
179	-	0	1.69364 Hartree
180	-	0	1.69820 Hartree
181	-	0	1.70500 Hartree
182	-	0	1.73304 Hartree
183	-	0	1.75551 Hartree
184	-	0	1.76506 Hartree
185	-	0	1.77382 Hartree
186	-	0	1.78560 Hartree
187	-	0	1.79555 Hartree
188	-	0	1.82466 Hartree
189	-	0	1.84725 Hartree
190	-	0	1.86411 Hartree
191	-	0	1.88584 Hartree
192	-	0	1.89229 Hartree
193	-	0	1.91630 Hartree
194	-	0	1.93482 Hartree
195	-	0	1.94141 Hartree
196	-	0	1.94981 Hartree
197	-	0	1.95672 Hartree
198	-	0	1.97610 Hartree
199	-	0	1.98251 Hartree
200	-	0	2.00417 Hartree
201	-	0	2.01207 Hartree
202	-	0	2.02003 Hartree
203	-	0	2.02553 Hartree
204	-	0	2.03373 Hartree
205	-	0	2.05770 Hartree
206	-	0	2.06222 Hartree
207	-	0	2.06970 Hartree
208	-	0	2.09595 Hartree
209	-	0	2.10302 Hartree
210	-	0	2.13793 Hartree
211	-	0	2.14540 Hartree
212	-	0	2.16765 Hartree
213	-	0	2.19715 Hartree
214	-	0	2.20776 Hartree
215	-	0	2.24622 Hartree
216	-	0	2.27197 Hartree
217	-	0	2.30573 Hartree
218	-	0	2.33611 Hartree
219	-	0	2.34341 Hartree
220	-	0	2.37000 Hartree
221	-	0	2.40677 Hartree
222	-	0	2.47615 Hartree
223	-	0	2.49053 Hartree
224	-	0	2.56796 Hartree
225	-	0	2.57436 Hartree
226	-	0	2.60401 Hartree
227	-	0	2.63902 Hartree
228	-	0	2.71278 Hartree
229	-	0	2.72049 Hartree
230	-	0	2.72880 Hartree
231	-	0	2.74337 Hartree
232	-	0	2.75325 Hartree
233	-	0	2.75838 Hartree
234	-	0	2.76173 Hartree
235	-	0	2.77228 Hartree
236	-	0	2.78032 Hartree
237	-	0	2.79569 Hartree
238	-	0	2.81818 Hartree
239	-	0	2.88343 Hartree
240	-	0	2.97586 Hartree
241	-	0	3.15835 Hartree
242	-	0	3.18667 Hartree
243	-	0	3.28225 Hartree
244	-	0	3.32349 Hartree
245	-	0	4.01663 Hartree
246	-	0	4.03784 Hartree
247	-	0	4.06964 Hartree
248	-	0	4.09767 Hartree
249	-	0	4.13227 Hartree
250	-	0	4.14637 Hartree
251	-	0	4.23003 Hartree
252	-	0	4.25513 Hartree
253	-	0	4.26962 Hartree
254	-	0	4.33582 Hartree
255	-	0	4.39439 Hartree
256	-	0	4.42968 Hartree
257	-	0	4.49133 Hartree
258	-	0	4.58318 Hartree
259	-	0	4.76200 Hartree
260	-	0	4.90785 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.11476
2	C	-0.26586
3	C	-0.23833
4	C	-0.29675
5	C	-0.12014
6	C	-0.30277
7	C	0.19594
8	N	-0.28603
9	C	0.16002
10	N	-0.28839
11	C	0.27802
12	N	-0.21837
13	C	0.26818
14	N	-0.22266
15	C	-0.68540
16	H	0.26443
17	H	0.24743
18	H	0.25576
19	H	0.30274
20	H	0.26336
21	H	0.28811
22	C	-0.72998
23	H	0.28788
24	H	0.28291
25	H	0.29498
26	H	0.37968

Natural Atomic Orbitals

Display Range		- / 260
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998918973	-10.190515179 Hartree
2	C1 Val(2S)	1.162650237	-0.396475756 Hartree
3	C1 Ryd(3S)	0.001557240	1.388769253 Hartree
4	C1 Ryd(4S)	0.000019794	4.127994945 Hartree
5	C1 Val(2p)	1.020124845	-0.181443864 Hartree
6	C1 Ryd(3p)	0.002709205	0.743711231 Hartree
7	C1 Val(2p)	0.767858981	-0.167446827 Hartree
8	C1 Ryd(3p)	0.003000232	0.768723287 Hartree
9	C1 Val(2p)	1.150434469	-0.166712970 Hartree
10	C1 Ryd(3p)	0.002250291	0.684731905 Hartree
11	C1 Ryd(3d)	0.000982774	2.052416486 Hartree
12	C1 Ryd(3d)	0.001883671	2.108874152 Hartree
13	C1 Ryd(3d)	0.000610668	1.894583292 Hartree
14	C1 Ryd(3d)	0.000793660	2.019269756 Hartree
15	C1 Ryd(3d)	0.000965760	2.053604444 Hartree
16	C2 Cor(1S)	1.998959775	-10.116374686 Hartree
17	C2 Val(2S)	0.993364895	-0.274923047 Hartree
18	C2 Ryd(3S)	0.001917694	1.066008977 Hartree
19	C2 Ryd(4S)	0.000067978	4.225308101 Hartree
20	C2 Val(2p)	1.072049857	-0.125724573 Hartree
21	C2 Ryd(3p)	0.005445468	0.637537665 Hartree
22	C2 Val(2p)	1.173600303	-0.145841444 Hartree
23	C2 Ryd(3p)	0.004736004	0.935190998 Hartree
24	C2 Val(2p)	1.009397018	-0.172534219 Hartree
25	C2 Ryd(3p)	0.002259619	0.661748396 Hartree
26	C2 Ryd(3d)	0.000763679	2.228540614 Hartree
27	C2 Ryd(3d)	0.001153134	1.985992975 Hartree
28	C2 Ryd(3d)	0.000678128	1.850315051 Hartree
29	C2 Ryd(3d)	0.000883270	2.249018720 Hartree
30	C2 Ryd(3d)	0.000586769	2.067361124 Hartree
31	C3 Cor(1S)	1.998923932	-10.100392768 Hartree
32	C3 Val(2S)	0.960917549	-0.236982244 Hartree
33	C3 Ryd(3S)	0.001561822	1.015932612 Hartree
34	C3 Ryd(4S)	0.000055627	4.237702083 Hartree
35	C3 Val(2p)	1.133227668	-0.113947183 Hartree
36	C3 Ryd(3p)	0.004551504	0.777371758 Hartree
37	C3 Val(2p)	1.077341430	-0.104427464 Hartree
38	C3 Ryd(3p)	0.005291851	0.852596687 Hartree
39	C3 Val(2p)	1.050596576	-0.154640206 Hartree
40	C3 Ryd(3p)	0.002897009	0.659050564 Hartree
41	C3 Ryd(3d)	0.000793683	2.278567364 Hartree
42	C3 Ryd(3d)	0.000757853	1.949399502 Hartree
43	C3 Ryd(3d)	0.000442320	1.991706738 Hartree
44	C3 Ryd(3d)	0.000588931	2.246439724 Hartree
45	C3 Ryd(3d)	0.000379275	2.075855596 Hartree
46	C4 Cor(1S)	1.999050285	-10.132121781 Hartree
47	C4 Val(2S)	0.972034950	-0.291046285 Hartree
48	C4 Ryd(3S)	0.001013562	1.481197056 Hartree
49	C4 Ryd(4S)	0.000024466	4.302872648 Hartree
50	C4 Val(2p)	1.136007928	-0.164169157 Hartree
51	C4 Ryd(3p)	0.003920340	0.842430879 Hartree
52	C4 Val(2p)	1.042306367	-0.153272864 Hartree
53	C4 Ryd(3p)	0.001823228	0.720602178 Hartree
54	C4 Val(2p)	1.134110475	-0.162531742 Hartree
55	C4 Ryd(3p)	0.002430524	0.812427900 Hartree
56	C4 Ryd(3d)	0.000826870	2.156272426 Hartree
57	C4 Ryd(3d)	0.001054147	2.104309282 Hartree
58	C4 Ryd(3d)	0.000706676	1.982084796 Hartree
59	C4 Ryd(3d)	0.000687696	2.083787245 Hartree
60	C4 Ryd(3d)	0.000753761	2.187149335 Hartree
61	C5 Cor(1S)	1.998499421	-10.232519154 Hartree
62	C5 Val(2S)	1.024705121	-0.316955346 Hartree
63	C5 Ryd(3S)	0.001722455	1.759843227 Hartree
64	C5 Ryd(4S)	0.000044157	4.060931175 Hartree
65	C5 Val(2p)	0.977817852	-0.207182542 Hartree
66	C5 Ryd(3p)	0.002705422	0.908172389 Hartree
67	C5 Val(2p)	1.080593108	-0.196142826 Hartree
68	C5 Ryd(3p)	0.003139755	0.879518970 Hartree
69	C5 Val(2p)	1.022528027	-0.188417424 Hartree
70	C5 Ryd(3p)	0.003883960	0.927870228 Hartree
71	C5 Ryd(3d)	0.000989916	2.217467478 Hartree
72	C5 Ryd(3d)	0.000808746	2.015157479 Hartree
73	C5 Ryd(3d)	0.000686156	1.967636839 Hartree
74	C5 Ryd(3d)	0.000804901	2.021295172 Hartree
75	C5 Ryd(3d)	0.001211813	2.376627121 Hartree
76	C6 Cor(1S)	1.998757527	-10.163750660 Hartree
77	C6 Val(2S)	1.347904019	-0.352715397 Hartree
78	C6 Ryd(3S)	0.001765798	1.579292115 Hartree
79	C6 Ryd(4S)	0.000081072	3.995573188 Hartree
80	C6 Val(2p)	1.017948166	-0.118596193 Hartree
81	C6 Ryd(3p)	0.003116371	0.793585968 Hartree
82	C6 Val(2p)	0.850781679	-0.113468842 Hartree
83	C6 Ryd(3p)	0.002223234	0.753652139 Hartree
84	C6 Val(2p)	1.072462288	-0.149219633 Hartree
85	C6 Ryd(3p)	0.001794042	0.696317266 Hartree
86	C6 Ryd(3d)	0.000908613	1.976952830 Hartree
87	C6 Ryd(3d)	0.001706715	2.022078392 Hartree
88	C6 Ryd(3d)	0.000983555	2.182969659 Hartree
89	C6 Ryd(3d)	0.001318675	2.289012029 Hartree
90	C6 Ryd(3d)	0.001020156	2.075246007 Hartree
91	C7 Cor(1S)	1.999185781	-10.120955340 Hartree
92	C7 Val(2S)	0.856903533	-0.176681598 Hartree
93	C7 Ryd(3S)	0.013997965	1.041461654 Hartree
94	C7 Ryd(4S)	0.000281271	4.165596400 Hartree
95	C7 Val(2p)	1.005394487	-0.001169814 Hartree
96	C7 Ryd(3p)	0.024945988	0.807829450 Hartree
97	C7 Val(2p)	0.932129747	-0.105429951 Hartree
98	C7 Ryd(3p)	0.002806807	0.769221619 Hartree
99	C7 Val(2p)	0.962027959	-0.119746439 Hartree
100	C7 Ryd(3p)	0.002132949	0.698352656 Hartree
101	C7 Ryd(3d)	0.001211531	2.437699446 Hartree
102	C7 Ryd(3d)	0.001591410	2.322214463 Hartree
103	C7 Ryd(3d)	0.000228290	1.905970532 Hartree
104	C7 Ryd(3d)	0.000948785	2.698446479 Hartree
105	C7 Ryd(3d)	0.000275609	2.185947012 Hartree
106	N8 Cor(1S)	1.999581947	-14.070694495 Hartree
107	N8 Val(2S)	1.573580657	-0.588245165 Hartree
108	N8 Ryd(3S)	0.003419752	1.890126385 Hartree
109	N8 Ryd(4S)	0.000016766	3.863808702 Hartree
110	N8 Val(2p)	1.504691235	-0.197830412 Hartree
111	N8 Ryd(3p)	0.002009625	0.821579976 Hartree
112	N8 Val(2p)	1.075036427	-0.148251828 Hartree
113	N8 Ryd(3p)	0.000742663	0.805548459 Hartree
114	N8 Val(2p)	1.111408869	-0.148664143 Hartree
115	N8 Ryd(3p)	0.001234287	0.807331638 Hartree
116	N8 Ryd(3d)	0.004174472	1.983046517 Hartree
117	N8 Ryd(3d)	0.004464642	1.873481680 Hartree
118	N8 Ryd(3d)	0.000229774	1.752008954 Hartree
119	N8 Ryd(3d)	0.004076164	2.262078223 Hartree
120	N8 Ryd(3d)	0.001363067	1.953333243 Hartree
121	C9 Cor(1S)	1.999262419	-10.106412993 Hartree
122	C9 Val(2S)	0.876035296	-0.184012577 Hartree
123	C9 Ryd(3S)	0.014132857	1.009765305 Hartree
124	C9 Ryd(4S)	0.000278021	4.131082151 Hartree
125	C9 Val(2p)	0.946166588	-0.101514400 Hartree
126	C9 Ryd(3p)	0.002704534	0.799071691 Hartree
127	C9 Val(2p)	0.978085909	-0.039499373 Hartree
128	C9 Ryd(3p)	0.016709148	0.789330440 Hartree
129	C9 Val(2p)	0.993563208	-0.077394419 Hartree
130	C9 Ryd(3p)	0.009084481	0.754760101 Hartree
131	C9 Ryd(3d)	0.001093477	2.268998978 Hartree
132	C9 Ryd(3d)	0.000672157	2.081943497 Hartree
133	C9 Ryd(3d)	0.000673143	2.698837602 Hartree
134	C9 Ryd(3d)	0.000617024	2.337539577 Hartree
135	C9 Ryd(3d)	0.000903935	2.214913297 Hartree
136	N10 Cor(1S)	1.999581470	-14.063655779 Hartree
137	N10 Val(2S)	1.573938768	-0.583000471 Hartree
138	N10 Ryd(3S)	0.003682340	1.852164854 Hartree
139	N10 Ryd(4S)	0.000013048	3.893732338 Hartree
140	N10 Val(2p)	1.132988220	-0.144556028 Hartree
141	N10 Ryd(3p)	0.000659065	0.827054612 Hartree
142	N10 Val(2p)	1.365763033	-0.174854870 Hartree
143	N10 Ryd(3p)	0.001472901	0.818365254 Hartree
144	N10 Val(2p)	1.193964335	-0.159716490 Hartree
145	N10 Ryd(3p)	0.001753591	0.834128399 Hartree
146	N10 Ryd(3d)	0.003100858	1.880628765 Hartree
147	N10 Ryd(3d)	0.001582934	1.833326451 Hartree
148	N10 Ryd(3d)	0.004036303	2.300147282 Hartree
149	N10 Ryd(3d)	0.003036070	2.011537543 Hartree
150	N10 Ryd(3d)	0.002818351	1.836983766 Hartree
151	C11 Cor(1S)	1.999268639	-10.143569401 Hartree
152	C11 Val(2S)	0.827839078	-0.187365962 Hartree
153	C11 Ryd(3S)	0.011429540	0.963396087 Hartree
154	C11 Ryd(4S)	0.000257441	3.965211004 Hartree
155	C11 Val(2p)	0.947294913	-0.115921205 Hartree
156	C11 Ryd(3p)	0.005319896	0.697402912 Hartree
157	C11 Val(2p)	0.966372241	-0.034545582 Hartree
158	C11 Ryd(3p)	0.015253160	0.753563791 Hartree
159	C11 Val(2p)	0.941756711	-0.118635473 Hartree
160	C11 Ryd(3p)	0.004662371	0.696993686 Hartree
161	C11 Ryd(3d)	0.000636038	2.449476642 Hartree
162	C11 Ryd(3d)	0.000291705	1.989441897 Hartree
163	C11 Ryd(3d)	0.000455215	2.428330105 Hartree
164	C11 Ryd(3d)	0.000643860	2.406694611 Hartree
165	C11 Ryd(3d)	0.000502227	2.138345849 Hartree
166	N12 Cor(1S)	1.999625323	-14.114632178 Hartree
167	N12 Val(2S)	1.591381707	-0.623427483 Hartree
168	N12 Ryd(3S)	0.003795639	1.867725628 Hartree
169	N12 Ryd(4S)	0.000008386	4.010343538 Hartree
170	N12 Val(2p)	1.116563704	-0.181014001 Hartree
171	N12 Ryd(3p)	0.000746470	0.785084882 Hartree
172	N12 Val(2p)	1.376136500	-0.204865741 Hartree
173	N12 Ryd(3p)	0.001483454	0.775414958 Hartree
174	N12 Val(2p)	1.114128782	-0.181240430 Hartree
175	N12 Ryd(3p)	0.000699721	0.786729109 Hartree
176	N12 Ryd(3d)	0.003486675	2.025926352 Hartree
177	N12 Ryd(3d)	0.001274400	1.814051125 Hartree
178	N12 Ryd(3d)	0.003413236	2.050805658 Hartree
179	N12 Ryd(3d)	0.003490343	1.964910569 Hartree
180	N12 Ryd(3d)	0.002134867	1.826449047 Hartree
181	C13 Cor(1S)	1.999242546	-10.150851265 Hartree
182	C13 Val(2S)	0.829315936	-0.194231311 Hartree
183	C13 Ryd(3S)	0.011148669	0.963229767 Hartree
184	C13 Ryd(4S)	0.000292287	3.986359495 Hartree
185	C13 Val(2p)	0.946692102	-0.146073774 Hartree
186	C13 Ryd(3p)	0.002630367	0.698271703 Hartree
187	C13 Val(2p)	0.927498459	-0.144582919 Hartree
188	C13 Ryd(3p)	0.002861458	0.699944027 Hartree
189	C13 Val(2p)	0.989297562	-0.008127801 Hartree
190	C13 Ryd(3p)	0.020271026	0.742368838 Hartree
191	C13 Ryd(3d)	0.000092164	1.798972186 Hartree
192	C13 Ryd(3d)	0.000761907	2.392360315 Hartree
193	C13 Ryd(3d)	0.000914590	2.369793980 Hartree
194	C13 Ryd(3d)	0.000032157	1.781107268 Hartree
195	C13 Ryd(3d)	0.000769506	3.033369987 Hartree
196	N14 Cor(1S)	1.999621963	-14.123949728 Hartree
197	N14 Val(2S)	1.590550490	-0.632462196 Hartree
198	N14 Ryd(3S)	0.003451994	1.833942109 Hartree
199	N14 Ryd(4S)	0.000009178	3.987621647 Hartree
200	N14 Val(2p)	1.022200600	-0.184532732 Hartree
201	N14 Ryd(3p)	0.000518428	0.784929881 Hartree
202	N14 Val(2p)	1.076345618	-0.185781856 Hartree
203	N14 Ryd(3p)	0.000294376	0.790550421 Hartree
204	N14 Val(2p)	1.513713321	-0.228699685 Hartree
205	N14 Ryd(3p)	0.002114502	0.759421255 Hartree
206	N14 Ryd(3d)	0.000097830	1.707058990 Hartree
207	N14 Ryd(3d)	0.004065452	1.888151385 Hartree
208	N14 Ryd(3d)	0.004321207	1.863040739 Hartree
209	N14 Ryd(3d)	0.000096402	1.704803612 Hartree
210	N14 Ryd(3d)	0.005261935	2.481820611 Hartree
211	C15 Cor(1S)	1.999392869	-10.101285141 Hartree
212	C15 Val(2S)	1.109239728	-0.311359642 Hartree
213	C15 Ryd(3S)	0.000524782	1.254563704 Hartree
214	C15 Ryd(4S)	0.000015555	4.197523000 Hartree
215	C15 Val(2p)	1.239885863	-0.135086869 Hartree
216	C15 Ryd(3p)	0.001863851	0.667038378 Hartree
217	C15 Val(2p)	1.268996857	-0.136953205 Hartree
218	C15 Ryd(3p)	0.001982316	0.693398545 Hartree
219	C15 Val(2p)	1.058722538	-0.116578133 Hartree
220	C15 Ryd(3p)	0.001487460	0.537274481 Hartree
221	C15 Ryd(3d)	0.000998550	2.106002604 Hartree
222	C15 Ryd(3d)	0.000846823	2.094413380 Hartree
223	C15 Ryd(3d)	0.000313037	1.876021980 Hartree
224	C15 Ryd(3d)	0.000424912	1.905415858 Hartree
225	C15 Ryd(3d)	0.000708175	2.150718080 Hartree
226	H16 Val(1S)	0.734499311	0.055887952 Hartree
227	H16 Ryd(2S)	0.001073637	0.671456327 Hartree
228	H17 Val(1S)	0.751736990	0.044900814 Hartree
229	H17 Ryd(2S)	0.000831039	0.704958421 Hartree
230	H18 Val(1S)	0.743597562	0.040811259 Hartree
231	H18 Ryd(2S)	0.000639342	0.622483574 Hartree
232	H19 Val(1S)	0.695355675	0.035097596 Hartree
233	H19 Ryd(2S)	0.001900531	0.622868062 Hartree
234	H20 Val(1S)	0.735826424	0.043687095 Hartree
235	H20 Ryd(2S)	0.000813752	0.546911927 Hartree
236	H21 Val(1S)	0.710443038	0.036424766 Hartree
237	H21 Ryd(2S)	0.001442834	0.547075038 Hartree
238	C22 Cor(1S)	1.999222975	-10.133307768 Hartree
239	C22 Val(2S)	1.143093400	-0.351304628 Hartree
240	C22 Ryd(3S)	0.000885965	1.325794214 Hartree
241	C22 Ryd(4S)	0.000018801	4.158406884 Hartree
242	C22 Val(2p)	1.256210138	-0.166341817 Hartree
243	C22 Ryd(3p)	0.002429215	0.759810088 Hartree
244	C22 Val(2p)	1.285146725	-0.166127887 Hartree
245	C22 Ryd(3p)	0.001515519	0.729198731 Hartree
246	C22 Val(2p)	1.034628197	-0.150607990 Hartree
247	C22 Ryd(3p)	0.002520171	0.616726960 Hartree
248	C22 Ryd(3d)	0.001076429	2.092522557 Hartree
249	C22 Ryd(3d)	0.000913088	2.045644990 Hartree
250	C22 Ryd(3d)	0.000584748	1.835821613 Hartree
251	C22 Ryd(3d)	0.000420395	1.924496126 Hartree
252	C22 Ryd(3d)	0.001311102	2.122577596 Hartree
253	H23 Val(1S)	0.710538343	0.057691907 Hartree
254	H23 Ryd(2S)	0.001580509	0.758439866 Hartree
255	H24 Val(1S)	0.715422504	0.036271674 Hartree
256	H24 Ryd(2S)	0.001664056	0.712593355 Hartree
257	H25 Val(1S)	0.703716280	0.047053639 Hartree
258	H25 Ryd(2S)	0.001303949	0.617351650 Hartree
259	H26 Val(1S)	0.616075726	0.002695675 Hartree
260	H26 Ryd(2S)	0.004240689	0.799214599 Hartree

Natural Hybrid Orbitals

Display Range		- / 260
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(9.63%)p9.37(90.25%)d0.01(0.12%)	1.007653003	-0.148590539 Hartree
2	BD(1)C2(C1) 2s(32.56%)p2.07(67.38%)d0.00(0.06%)	0.975508793	-0.197945823 Hartree
3	BD(1)C1(C22) 1s(45.28%)p1.21(54.66%)d0.00(0.06%)	1.083929439	-0.249449513 Hartree
4	BD(1)C22(C1) 22s(24.89%)p3.01(75.03%)d0.00(0.08%)	0.906752695	-0.191081163 Hartree
5	BD(1)C1(H26) 1s(44.80%)p1.23(55.09%)d0.00(0.11%)	1.329344460	-0.309424848 Hartree
6	BD(1)H26(C1) 26s(100.00%)	0.616032343	-0.001793804 Hartree
7	BD(1)C2(C3) 2s(32.36%)p2.09(67.60%)d0.00(0.04%)	1.014853113	-0.123170276 Hartree
8	BD(1)C3(C2) 3s(30.34%)p2.29(69.61%)d0.00(0.05%)	0.990784754	-0.103509375 Hartree
9	BD(2)C2(C3) 2s(6.53%)p14.31(93.40%)d0.01(0.07%)	1.006494064	-0.162455890 Hartree
10	BD(2)C3(C2) 3s(7.16%)p12.95(92.77%)d0.01(0.07%)	1.021085898	-0.149536316 Hartree
11	BD(1)C2(H21) 2s(28.46%)p2.51(71.49%)d0.00(0.05%)	1.258529241	-0.219824738 Hartree
12	BD(1)H21(C2) 21s(100.00%)	0.710424833	0.039233920 Hartree
13	BD(1)C3(C4) 3s(32.74%)p2.05(67.22%)d0.00(0.04%)	0.965074234	-0.141407064 Hartree
14	BD(1)C4(C3) 4s(26.40%)p2.79(73.55%)d0.00(0.05%)	1.031472928	-0.170572417 Hartree
15	BD(1)C3(H20) 3s(29.71%)p2.36(70.24%)d0.00(0.05%)	1.250861893	-0.198545835 Hartree
16	BD(1)H20(C3) 20s(100.00%)	0.735823804	0.044713939 Hartree
17	BD(1)C4(C5) 4s(25.17%)p2.97(74.77%)d0.00(0.06%)	0.943811234	-0.184109263 Hartree
18	BD(1)C5(C4) 5s(30.88%)p2.24(69.08%)d0.00(0.04%)	1.047915582	-0.216305784 Hartree
19	BD(1)C4(C15) 4s(26.89%)p2.72(73.08%)d0.00(0.03%)	1.051832970	-0.187587626 Hartree
20	BD(1)C15(C4) 15s(27.82%)p2.59(72.14%)d0.00(0.05%)	0.936532708	-0.142526771 Hartree
21	BD(1)C4(H19) 4s(21.56%)p3.63(78.37%)d0.00(0.07%)	1.260988171	-0.212900682 Hartree
22	BD(1)H19(C4) 19s(100.00%)	0.695340799	0.037765644 Hartree
23	BD(1)C5(C6) 5s(16.32%)p5.13(83.68%)d0.00(0.00%)	0.998292671	-0.273020605 Hartree
24	BD(1)C6(C5) 6s(9.45%)p9.57(90.48%)d0.01(0.06%)	0.724034167	-0.171996428 Hartree
25	BD(1)C5(C11) 5s(25.63%)p2.90(74.29%)d0.00(0.08%)	1.033434805	-0.204586789 Hartree
26	BD(1)C11(C5) 11s(51.49%)p0.94(48.46%)d0.00(0.05%)	0.969342437	-0.196598278 Hartree
27	BD(1)C5(C13) 5s(27.16%)p2.68(72.77%)d0.00(0.07%)	1.029430185	-0.205241428 Hartree
28	BD(1)C13(C5) 13s(51.77%)p0.93(48.18%)d0.00(0.05%)	0.980743292	-0.201491108 Hartree
29	BD(1)C6(C7) 6s(25.52%)p2.91(74.33%)d0.01(0.14%)	0.918560257	-0.124746849 Hartree
30	BD(1)C7(C6) 7s(51.75%)p0.93(48.20%)d0.00(0.05%)	1.020390070	-0.201908131 Hartree
31	BD(1)C6(C9) 6s(17.86%)p4.59(81.97%)d0.01(0.17%)	0.900473487	-0.100644891 Hartree
32	BD(1)C9(C6) 9s(52.98%)p0.89(46.98%)d0.00(0.04%)	1.041069306	-0.208092000 Hartree
33	BD(1)C7(N8) 7s(47.42%)p1.11(52.55%)d0.00(0.03%)	0.855249493	0.039602348 Hartree
34	BD(1)N8(C7) 8s(45.92%)p1.17(53.72%)d0.01(0.36%)	1.157090185	-0.256511701 Hartree
35	BD(2)C7(N8) 7s(0.82%)p99.99(99.11%)d0.09(0.07%)	0.941330408	-0.106020936 Hartree
36	BD(2)N8(C7) 8s(1.54%)p63.56(98.06%)d0.26(0.40%)	1.151959687	-0.151896448 Hartree
37	BD(3)C7(N8) 7s(0.14%)p99.99(99.80%)d0.36(0.05%)	0.952356469	-0.115210249 Hartree
38	BD(3)N8(C7) 8s(0.00%)p1.00(99.60%)d0.00(0.40%)	1.022030131	-0.142547893 Hartree
39	BD(1)C9(N10) 9s(46.18%)p1.16(53.79%)d0.00(0.03%)	0.853610427	0.053151456 Hartree
40	BD(1)N10(C9) 10s(47.74%)p1.09(51.89%)d0.01(0.36%)	1.159272168	-0.254055996 Hartree
41	BD(2)C9(N10) 9s(0.39%)p99.99(99.54%)d0.18(0.07%)	0.932634268	-0.106792824 Hartree
42	BD(2)N10(C9) 10s(0.01%)p1.00(99.60%)d0.00(0.39%)	1.131077453	-0.141948456 Hartree
43	BD(3)C9(N10) 9s(0.66%)p99.99(99.29%)d0.08(0.05%)	0.978696290	-0.118712820 Hartree
44	BD(3)N10(C9) 10s(0.25%)p99.99(99.34%)d1.65(0.41%)	1.034800067	-0.140488717 Hartree
45	BD(1)C11(N12) 11s(48.08%)p1.08(51.89%)d0.00(0.03%)	0.847780412	0.030348752 Hartree
46	BD(1)N12(C11) 12s(45.98%)p1.17(53.67%)d0.01(0.35%)	1.158363491	-0.277492842 Hartree
47	BD(2)C11(N12) 11s(0.02%)p99.99(99.92%)d3.68(0.06%)	0.927890914	-0.135013178 Hartree
48	BD(2)N12(C11) 12s(0.08%)p99.99(99.51%)d4.79(0.40%)	1.082271539	-0.174228570 Hartree
49	BD(3)C11(N12) 11s(0.50%)p99.99(99.45%)d0.09(0.05%)	0.949305512	-0.141136536 Hartree
50	BD(3)N12(C11) 12s(0.02%)p99.99(99.58%)d20.54(0.40%)	1.011378455	-0.171010449 Hartree
51	BD(1)C13(N14) 13s(48.00%)p1.08(51.97%)d0.00(0.03%)	0.850428372	0.014863607 Hartree
52	BD(1)N14(C13) 14s(45.88%)p1.17(53.77%)d0.01(0.35%)	1.156036760	-0.286298478 Hartree
53	BD(2)C13(N14) 13s(0.03%)p99.99(99.91%)d2.36(0.06%)	0.928206783	-0.144560351 Hartree
54	BD(2)N14(C13) 14s(0.08%)p99.99(99.51%)d4.79(0.41%)	1.081559169	-0.184474454 Hartree
55	BD(3)C13(N14) 13s(0.26%)p99.99(99.69%)d0.18(0.05%)	0.943661727	-0.147319048 Hartree
56	BD(3)N14(C13) 14s(0.14%)p99.99(99.45%)d2.77(0.40%)	1.018802075	-0.183123679 Hartree
57	BD(1)C15(H16) 15s(24.13%)p3.14(75.81%)d0.00(0.06%)	1.259468690	-0.179743189 Hartree
58	BD(1)H16(C15) 16s(100.00%)	0.734497290	0.056833152 Hartree
59	BD(1)C15(H17) 15s(24.00%)p3.16(75.94%)d0.00(0.06%)	1.240258084	-0.180641895 Hartree
60	BD(1)H17(C15) 17s(100.00%)	0.751736096	0.045515179 Hartree
61	BD(1)C15(H18) 15s(24.03%)p3.16(75.91%)d0.00(0.06%)	1.245085389	-0.181013005 Hartree
62	BD(1)H18(C15) 18s(100.00%)	0.743597531	0.040926321 Hartree
63	BD(1)C22(H23) 22s(26.06%)p2.84(73.89%)d0.00(0.05%)	1.279560680	-0.207966211 Hartree
64	BD(1)H23(C22) 23s(100.00%)	0.710531901	0.059434295 Hartree
65	BD(1)C22(H24) 22s(29.34%)p2.41(70.60%)d0.00(0.06%)	1.270767087	-0.224615932 Hartree
66	BD(1)H24(C22) 24s(100.00%)	0.715411750	0.038490837 Hartree
67	BD(1)C22(H25) 22s(19.64%)p4.09(80.29%)d0.00(0.07%)	1.267054510	-0.196344004 Hartree
68	BD(1)H25(C22) 25s(100.00%)	0.703713700	0.048152305 Hartree
69	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998922005	-10.190617084 Hartree
70	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998959533	-10.116426354 Hartree
71	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998932036	-10.100808432 Hartree
72	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999048316	-10.132087286 Hartree
73	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998389834	-10.231440172 Hartree
74	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998791568	-10.164804606 Hartree
75	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999171480	-10.120390879 Hartree
76	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999575615	-14.072995206 Hartree
77	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999254042	-10.105914724 Hartree
78	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999575431	-14.065860006 Hartree
79	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999261809	-10.143494711 Hartree
80	CR(1)N12 s(100.00%)p0.00(0.00%)	1.999620323	-14.116639181 Hartree
81	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999235010	-10.150890633 Hartree
82	CR(1)N14 s(100.00%)p0.00(0.00%)	1.999617235	-14.125928453 Hartree
83	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999392914	-10.100982271 Hartree
84	CR(1)C22 s(100.00%)p0.00(0.00%)	1.999215933	-10.133399447 Hartree
85	LP*(1)C1 s(0.22%)p99.99(99.75%)d0.14(0.03%)	0.686624603	-0.195059364 Hartree
86	LP(1)C6 s(47.17%)p1.12(52.75%)d0.00(0.08%)	1.752860582	-0.322356465 Hartree
87	LP(1)N8 s(52.52%)p0.90(47.42%)d0.00(0.06%)	1.951118521	-0.513403959 Hartree
88	LP(1)N10 s(52.00%)p0.92(47.93%)d0.00(0.07%)	1.959049883	-0.506961788 Hartree
89	LP(1)N12 s(53.94%)p0.85(46.00%)d0.00(0.06%)	1.963946837	-0.549821738 Hartree
90	LP(1)N14 s(53.91%)p0.85(46.03%)d0.00(0.06%)	1.963825386	-0.559923695 Hartree
91	RY*(1)C1 s(0.51%)p99.99(91.77%)d15.00(7.72%)	0.002826403	0.724989304 Hartree
92	RY*(2)C1 s(0.74%)p99.99(88.96%)d13.88(10.30%)	0.001993071	0.952345441 Hartree
93	RY*(3)C1 s(20.45%)p3.46(70.83%)d0.43(8.72%)	0.001576143	0.966275016 Hartree
94	RY*(4)C1 s(39.42%)p0.52(20.48%)d1.02(40.10%)	0.000732999	1.674181098 Hartree
95	RY*(5)C1 s(20.15%)p0.65(13.19%)d3.31(66.66%)	0.000534065	1.701931376 Hartree
96	RY*(6)C1 s(5.85%)p0.45(2.65%)d15.63(91.50%)	0.000325651	1.832746428 Hartree
97	RY*(7)C1 s(11.29%)p0.43(4.82%)d7.43(83.88%)	0.000157280	2.032582928 Hartree
98	RY*(8)C1 s(3.14%)p1.94(6.11%)d28.89(90.75%)	0.000094712	1.886209802 Hartree
99	RY*(9)C1 s(0.87%)p1.23(1.07%)d99.99(98.06%)	0.000041858	2.020637708 Hartree
100	RY*(10)C1 s(97.63%)p0.00(0.39%)d0.02(1.98%)	0.000005108	4.041326403 Hartree
101	RY*(1)C2 s(18.02%)p4.44(79.97%)d0.11(2.01%)	0.003688546	0.683033730 Hartree
102	RY*(2)C2 s(1.57%)p57.62(90.31%)d5.18(8.12%)	0.003601992	1.105980031 Hartree
103	RY*(3)C2 s(6.61%)p9.00(59.47%)d5.13(33.92%)	0.002791978	1.132853665 Hartree
104	RY*(4)C2 s(64.17%)p0.18(11.72%)d0.38(24.11%)	0.000791103	1.386329504 Hartree
105	RY*(5)C2 s(0.84%)p9.47(7.94%)d99.99(91.22%)	0.000392345	2.163620033 Hartree
106	RY*(6)C2 s(3.80%)p6.79(25.80%)d18.52(70.40%)	0.000103432	1.666022889 Hartree
107	RY*(7)C2 s(0.29%)p55.65(15.99%)d99.99(83.73%)	0.000075377	1.865238712 Hartree
108	RY*(8)C2 s(28.70%)p0.20(5.78%)d2.28(65.52%)	0.000043688	2.370058912 Hartree
109	RY*(9)C2 s(73.05%)p0.03(1.86%)d0.34(25.08%)	0.000017890	3.665293871 Hartree
110	RY*(10)C2 s(3.05%)p0.42(1.28%)d31.40(95.67%)	0.000012499	1.853016385 Hartree
111	RY*(1)C3 s(0.32%)p99.99(94.46%)d16.32(5.22%)	0.005068321	1.137709596 Hartree
112	RY*(2)C3 s(4.34%)p19.53(84.78%)d2.51(10.88%)	0.002855413	0.794839723 Hartree
113	RY*(3)C3 s(5.39%)p17.38(93.73%)d0.16(0.88%)	0.002391576	0.662664873 Hartree
114	RY*(4)C3 s(86.65%)p0.09(7.59%)d0.07(5.76%)	0.000954529	1.099623972 Hartree
115	RY*(5)C3 s(6.68%)p0.28(1.85%)d13.70(91.47%)	0.000144029	2.284639270 Hartree
116	RY*(6)C3 s(1.29%)p4.94(6.37%)d71.65(92.34%)	0.000067602	2.109810425 Hartree
117	RY*(7)C3 s(0.91%)p6.72(6.12%)d99.99(92.97%)	0.000051685	1.894917403 Hartree
118	RY*(8)C3 s(0.36%)p4.82(1.72%)d99.99(97.93%)	0.000019019	1.919891776 Hartree
119	RY*(9)C3 s(94.04%)p0.01(0.94%)d0.05(5.02%)	0.000019599	4.093715298 Hartree
120	RY*(10)C3 s(0.07%)p36.88(2.61%)d99.99(97.32%)	0.000016441	2.070227448 Hartree
121	RY*(1)C4 s(2.42%)p38.17(92.28%)d2.19(5.31%)	0.004087042	1.059078269 Hartree
122	RY*(2)C4 s(1.14%)p78.93(90.20%)d7.58(8.66%)	0.001996352	0.908104805 Hartree
123	RY*(3)C4 s(8.00%)p10.40(83.24%)d1.09(8.76%)	0.001568125	0.914049900 Hartree
124	RY*(4)C4 s(3.71%)p0.20(0.76%)d25.72(95.53%)	0.000655528	2.036895187 Hartree
125	RY*(5)C4 s(47.14%)p0.27(12.79%)d0.85(40.07%)	0.000502643	1.552214503 Hartree
126	RY*(6)C4 s(19.82%)p0.36(7.13%)d3.68(73.04%)	0.000342453	1.872665533 Hartree
127	RY*(7)C4 s(1.58%)p3.57(5.63%)d58.84(92.79%)	0.000217427	2.037011663 Hartree
128	RY*(8)C4 s(11.98%)p0.20(2.39%)d7.15(85.62%)	0.000146517	2.029235880 Hartree
129	RY*(9)C4 s(10.06%)p0.51(5.08%)d8.44(84.86%)	0.000067118	2.141332800 Hartree
130	RY*(10)C4 s(94.14%)p0.01(0.71%)d0.05(5.15%)	0.000014452	4.106660652 Hartree
131	RY*(1)C5 s(0.25%)p99.99(96.37%)d13.68(3.39%)	0.004208444	0.947441995 Hartree
132	RY*(2)C5 s(0.64%)p99.99(95.07%)d6.66(4.28%)	0.003453141	0.958596643 Hartree
133	RY*(3)C5 s(71.04%)p0.36(25.39%)d0.05(3.57%)	0.001893105	1.586602091 Hartree
134	RY*(4)C5 s(19.22%)p2.40(46.10%)d1.80(34.68%)	0.000978250	1.704029927 Hartree
135	RY*(5)C5 s(0.84%)p0.30(0.25%)d99.99(98.91%)	0.000598705	1.944482889 Hartree
136	RY*(6)C5 s(0.48%)p3.86(1.87%)d99.99(97.64%)	0.000474488	1.862548145 Hartree
137	RY*(7)C5 s(3.31%)p7.17(23.75%)d22.01(72.94%)	0.000458728	1.764625690 Hartree
138	RY*(8)C5 s(9.98%)p0.54(5.44%)d8.47(84.58%)	0.000324964	2.138324220 Hartree
139	RY*(9)C5 s(0.40%)p13.48(5.45%)d99.99(94.15%)	0.000268654	2.268185142 Hartree
140	RY*(10)C5 s(93.83%)p0.01(0.50%)d0.06(5.66%)	0.000019253	3.949060821 Hartree
141	RY*(1)C6 s(0.14%)p99.99(97.68%)d15.18(2.18%)	0.002877738	0.798840132 Hartree
142	RY*(2)C6 s(26.77%)p2.57(68.75%)d0.17(4.48%)	0.001696982	0.977400749 Hartree
143	RY*(3)C6 s(19.37%)p3.67(71.05%)d0.49(9.58%)	0.001617456	0.940970179 Hartree
144	RY*(4)C6 s(22.63%)p0.67(15.22%)d2.75(62.15%)	0.000726376	1.937131061 Hartree
145	RY*(5)C6 s(26.92%)p1.33(35.71%)d1.39(37.37%)	0.000510355	1.671975918 Hartree
146	RY*(6)C6 s(1.73%)p0.47(0.81%)d56.20(97.46%)	0.000380177	1.931864355 Hartree
147	RY*(7)C6 s(0.85%)p0.57(0.48%)d99.99(98.67%)	0.000102306	2.224626496 Hartree
148	RY*(8)C6 s(3.67%)p2.01(7.37%)d24.24(88.96%)	0.000065312	1.912489535 Hartree
149	RY*(9)C6 s(97.33%)p0.00(0.14%)d0.03(2.53%)	0.000034046	3.812548485 Hartree
150	RY*(10)C6 s(0.56%)p5.84(3.26%)d99.99(96.18%)	0.000041100	2.143631197 Hartree
151	RY*(1)C7 s(22.10%)p3.50(77.36%)d0.02(0.54%)	0.026897148	0.682782950 Hartree
152	RY*(2)C7 s(52.29%)p0.27(14.27%)d0.64(33.43%)	0.003738929	1.579313239 Hartree
153	RY*(3)C7 s(6.22%)p10.07(62.67%)d5.00(31.11%)	0.002382614	1.358718734 Hartree
154	RY*(4)C7 s(8.14%)p7.16(58.32%)d4.12(33.53%)	0.001489777	1.511608200 Hartree
155	RY*(5)C7 s(8.49%)p4.91(41.66%)d5.87(49.85%)	0.000565401	1.470967914 Hartree
156	RY*(6)C7 s(6.10%)p5.62(34.30%)d9.77(59.60%)	0.000250390	1.760898265 Hartree
157	RY*(7)C7 s(9.31%)p0.52(4.86%)d9.22(85.83%)	0.000118744	3.037579437 Hartree
158	RY*(8)C7 s(45.19%)p0.05(2.08%)d1.17(52.74%)	0.000067694	2.736969019 Hartree
159	RY*(9)C7 s(1.16%)p1.61(1.88%)d83.29(96.96%)	0.000033599	2.113234174 Hartree
160	RY*(10)C7 s(40.86%)p0.07(2.94%)d1.38(56.20%)	0.000019895	2.760612485 Hartree
161	RY*(1)N8 s(71.67%)p0.38(27.06%)d0.02(1.28%)	0.002722589	1.709292996 Hartree
162	RY*(2)N8 s(7.34%)p12.40(90.96%)d0.23(1.70%)	0.001054156	0.943782298 Hartree
163	RY*(3)N8 s(0.40%)p99.99(95.05%)d11.44(4.55%)	0.000266113	0.876990997 Hartree
164	RY*(4)N8 s(19.45%)p3.14(60.99%)d1.01(19.56%)	0.000159123	1.204639203 Hartree
165	RY*(5)N8 s(0.95%)p7.09(6.71%)d97.52(92.34%)	0.000018725	1.818739729 Hartree
166	RY*(6)N8 s(14.50%)p0.74(10.67%)d5.16(74.83%)	0.000024687	2.282036534 Hartree
167	RY*(7)N8 s(0.65%)p5.49(3.60%)d99.99(95.75%)	0.000004117	1.852377062 Hartree
168	RY*(8)N8 s(0.17%)p2.12(0.35%)d99.99(99.48%)	0.000001988	1.756260403 Hartree
169	RY*(9)N8 s(83.58%)p0.05(4.02%)d0.15(12.40%)	0.000000987	3.699341628 Hartree
170	RY*(10)N8 s(1.32%)p1.36(1.79%)d73.54(96.89%)	0.000003725	1.852552091 Hartree
171	RY*(1)C9 s(23.07%)p3.32(76.57%)d0.02(0.36%)	0.026800605	0.711825472 Hartree
172	RY*(2)C9 s(56.25%)p0.31(17.71%)d0.46(26.03%)	0.003807164	1.456124897 Hartree
173	RY*(3)C9 s(3.18%)p20.11(63.93%)d10.35(32.89%)	0.001835316	1.345010633 Hartree
174	RY*(4)C9 s(12.07%)p2.77(33.48%)d4.51(54.45%)	0.001246516	1.988173865 Hartree
175	RY*(5)C9 s(1.79%)p16.32(29.28%)d38.43(68.93%)	0.000580866	1.938458274 Hartree
176	RY*(6)C9 s(12.12%)p5.73(69.38%)d1.53(18.50%)	0.000221160	1.171473047 Hartree
177	RY*(7)C9 s(12.64%)p0.35(4.46%)d6.56(82.90%)	0.000102202	3.043485326 Hartree
178	RY*(8)C9 s(26.09%)p0.09(2.23%)d2.75(71.68%)	0.000060783	2.364169729 Hartree
179	RY*(9)C9 s(5.77%)p0.42(2.44%)d15.92(91.80%)	0.000041966	2.080194758 Hartree
180	RY*(10)C9 s(46.81%)p0.02(0.93%)d1.12(52.26%)	0.000021285	2.964853788 Hartree
181	RY*(1)N10 s(72.47%)p0.36(25.73%)d0.02(1.80%)	0.002799217	1.711117590 Hartree
182	RY*(2)N10 s(5.43%)p17.11(92.95%)d0.30(1.62%)	0.001230821	0.914209557 Hartree
183	RY*(3)N10 s(1.25%)p74.78(93.58%)d4.13(5.17%)	0.000357854	0.945596151 Hartree
184	RY*(4)N10 s(20.59%)p3.04(62.65%)d0.81(16.76%)	0.000166302	1.147365187 Hartree
185	RY*(5)N10 s(8.50%)p0.31(2.61%)d10.46(88.89%)	0.000018201	1.990761344 Hartree
186	RY*(6)N10 s(9.56%)p0.95(9.12%)d8.51(81.32%)	0.000015351	2.200807495 Hartree
187	RY*(7)N10 s(0.04%)p66.12(2.93%)d99.99(97.02%)	0.000008369	1.774032118 Hartree
188	RY*(8)N10 s(81.50%)p0.05(4.46%)d0.17(14.04%)	0.000001764	3.673081307 Hartree
189	RY*(9)N10 s(0.09%)p69.28(6.26%)d99.99(93.65%)	0.000011528	1.899603274 Hartree
190	RY*(10)N10 s(0.56%)p1.66(0.94%)d99.99(98.50%)	0.000006875	1.815026563 Hartree
191	RY*(1)C11 s(23.13%)p3.30(76.31%)d0.02(0.55%)	0.020405571	0.622275736 Hartree
192	RY*(2)C11 s(29.57%)p2.17(64.24%)d0.21(6.19%)	0.003766752	0.957883778 Hartree
193	RY*(3)C11 s(20.21%)p3.45(69.66%)d0.50(10.13%)	0.002404263	0.938888646 Hartree
194	RY*(4)C11 s(29.08%)p2.15(62.43%)d0.29(8.49%)	0.001284903	0.985505444 Hartree
195	RY*(5)C11 s(16.14%)p0.52(8.38%)d4.68(75.48%)	0.000262608	2.849118477 Hartree
196	RY*(6)C11 s(2.58%)p3.16(8.16%)d34.55(89.25%)	0.000136516	2.337497228 Hartree
197	RY*(7)C11 s(0.02%)p99.99(1.95%)d99.99(98.03%)	0.000049154	1.927545238 Hartree
198	RY*(8)C11 s(0.51%)p8.88(4.51%)d99.99(94.98%)	0.000042768	2.251159764 Hartree
199	RY*(9)C11 s(77.31%)p0.04(3.05%)d0.25(19.64%)	0.000026249	3.441656781 Hartree
200	RY*(10)C11 s(1.36%)p1.16(1.58%)d71.52(97.07%)	0.000023165	2.163181821 Hartree
201	RY*(1)N12 s(77.38%)p0.28(21.94%)d0.01(0.68%)	0.002468096	1.738804471 Hartree
202	RY*(2)N12 s(21.49%)p2.83(60.89%)d0.82(17.62%)	0.000158631	1.214748417 Hartree
203	RY*(3)N12 s(1.11%)p86.18(95.78%)d2.79(3.10%)	0.000102786	0.872686057 Hartree
204	RY*(4)N12 s(1.24%)p77.78(96.52%)d1.80(2.23%)	0.000026378	0.858176147 Hartree
205	RY*(5)N12 s(97.08%)p0.03(2.84%)d0.00(0.08%)	0.000002981	3.940624119 Hartree
206	RY*(6)N12 s(0.66%)p9.47(6.21%)d99.99(93.13%)	0.000007470	1.936893585 Hartree
207	RY*(7)N12 s(0.18%)p17.71(3.18%)d99.99(96.65%)	0.000002840	1.758790103 Hartree
208	RY*(8)N12 s(0.60%)p12.74(7.62%)d99.99(91.78%)	0.000007659	1.872012274 Hartree
209	RY*(9)N12 s(0.16%)p22.53(3.71%)d99.99(96.13%)	0.000009144	1.915777009 Hartree
210	RY*(10)N12 s(0.08%)p33.63(2.54%)d99.99(97.39%)	0.000002579	1.782941629 Hartree
211	RY*(1)C13 s(24.09%)p3.13(75.43%)d0.02(0.48%)	0.021119286	0.609359135 Hartree
212	RY*(2)C13 s(7.59%)p11.25(85.38%)d0.93(7.03%)	0.003316572	0.834149632 Hartree
213	RY*(3)C13 s(30.23%)p2.05(62.04%)d0.26(7.73%)	0.002410764	0.964587091 Hartree
214	RY*(4)C13 s(40.44%)p1.33(53.65%)d0.15(5.91%)	0.001993470	1.051653515 Hartree
215	RY*(5)C13 s(10.29%)p0.74(7.64%)d7.98(82.07%)	0.000389067	2.595209294 Hartree
216	RY*(6)C13 s(0.29%)p27.20(7.91%)d99.99(91.80%)	0.000149762	2.312236741 Hartree
217	RY*(7)C13 s(12.92%)p0.31(3.96%)d6.44(83.12%)	0.000091182	2.692139884 Hartree
218	RY*(8)C13 s(7.00%)p0.41(2.86%)d12.88(90.15%)	0.000025325	2.282021245 Hartree
219	RY*(9)C13 s(0.83%)p0.22(0.18%)d99.99(98.98%)	0.000024932	1.826526645 Hartree
220	RY*(10)C13 s(66.27%)p0.02(1.18%)d0.49(32.55%)	0.000025191	3.283424846 Hartree
221	RY*(1)N14 s(75.51%)p0.31(23.72%)d0.01(0.77%)	0.002273183	1.690086584 Hartree
222	RY*(2)N14 s(0.84%)p99.99(98.99%)d0.20(0.17%)	0.000305664	0.802560005 Hartree
223	RY*(3)N14 s(21.38%)p2.58(55.14%)d1.10(23.48%)	0.000150827	1.315379114 Hartree
224	RY*(4)N14 s(0.30%)p99.99(97.01%)d8.91(2.69%)	0.000058657	0.844180908 Hartree
225	RY*(5)N14 s(98.72%)p0.01(1.17%)d0.00(0.11%)	0.000003733	3.972056443 Hartree
226	RY*(6)N14 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000003842	1.703140072 Hartree
227	RY*(7)N14 s(0.00%)p1.00(1.17%)d84.76(98.83%)	0.000008125	1.871073645 Hartree
228	RY*(8)N14 s(0.01%)p1.00(1.28%)d77.14(98.71%)	0.000006504	1.833207384 Hartree
229	RY*(9)N14 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000003228	1.698444500 Hartree
230	RY*(10)N14 s(3.22%)p6.77(21.81%)d23.27(74.97%)	0.000008909	2.055534559 Hartree
231	RY*(1)C15 s(1.33%)p68.25(90.81%)d5.91(7.86%)	0.002027666	0.837573649 Hartree
232	RY*(2)C15 s(1.16%)p73.68(85.35%)d11.64(13.49%)	0.001786326	0.884630895 Hartree
233	RY*(3)C15 s(49.43%)p0.83(41.08%)d0.19(9.50%)	0.000487819	1.041790167 Hartree
234	RY*(4)C15 s(37.27%)p1.57(58.68%)d0.11(4.05%)	0.000224438	0.963960917 Hartree
235	RY*(5)C15 s(3.63%)p3.16(11.49%)d23.37(84.87%)	0.000077804	1.866456630 Hartree
236	RY*(6)C15 s(8.55%)p1.04(8.86%)d9.66(82.59%)	0.000020700	1.907649357 Hartree
237	RY*(7)C15 s(1.35%)p1.54(2.07%)d71.74(96.58%)	0.000020657	2.157506260 Hartree
238	RY*(8)C15 s(0.01%)p1.00(0.24%)d99.99(99.76%)	0.000005874	1.907858794 Hartree
239	RY*(9)C15 s(0.36%)p0.56(0.20%)d99.99(99.43%)	0.000012048	1.875498522 Hartree
240	RY*(10)C15 s(96.94%)p0.01(1.42%)d0.02(1.64%)	0.000002199	4.023088960 Hartree
241	RY*(1)H16 s(100.00%)	0.001075658	0.670511128 Hartree
242	RY*(1)H17 s(100.00%)	0.000831933	0.704344056 Hartree
243	RY*(1)H18 s(100.00%)	0.000639373	0.622368512 Hartree
244	RY*(1)H19 s(100.00%)	0.001915408	0.620200014 Hartree
245	RY*(1)H20 s(100.00%)	0.000816371	0.545885083 Hartree
246	RY*(1)H21 s(100.00%)	0.001461040	0.544265884 Hartree
247	RY*(1)C22 s(24.11%)p2.11(50.86%)d1.04(25.02%)	0.002684407	1.197692591 Hartree
248	RY*(2)C22 s(0.36%)p99.99(96.12%)d9.90(3.52%)	0.002143215	0.829187047 Hartree
249	RY*(3)C22 s(1.54%)p54.92(84.65%)d8.96(13.81%)	0.000938952	0.914086610 Hartree
250	RY*(4)C22 s(3.02%)p2.21(6.69%)d29.87(90.29%)	0.000428447	1.800561290 Hartree
251	RY*(5)C22 s(10.38%)p1.71(17.71%)d6.93(71.91%)	0.000162117	1.710869994 Hartree
252	RY*(6)C22 s(42.66%)p0.82(34.98%)d0.52(22.37%)	0.000169527	1.338707635 Hartree
253	RY*(7)C22 s(11.45%)p0.46(5.23%)d7.28(83.32%)	0.000055895	1.851662143 Hartree
254	RY*(8)C22 s(1.56%)p1.18(1.84%)d62.03(96.60%)	0.000014674	1.931686698 Hartree
255	RY*(9)C22 s(7.42%)p0.16(1.17%)d12.33(91.42%)	0.000024375	2.066901545 Hartree
256	RY*(10)C22 s(97.58%)p0.01(0.94%)d0.02(1.48%)	0.000004353	3.955360874 Hartree
257	RY*(1)H23 s(100.00%)	0.001586951	0.756697478 Hartree
258	RY*(1)H24 s(100.00%)	0.001674810	0.710374192 Hartree
259	RY*(1)H25 s(100.00%)	0.001306529	0.616252984 Hartree
260	RY*(1)H26 s(100.00%)	0.004284072	0.803704078 Hartree

Natural Bond Orbitals

Display Range		- / 260
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	9465, 9466	1.937964397	-0.632204166 Hartree
2	BD(1)C1-C22	9467, 9468	1.957448041	-0.676576219 Hartree
3	BD(1)C1-H26	9469, 9470	1.900786563	-0.599729189 Hartree
4	BD(1)C2-C3	9471, 9472	1.975701251	-0.714914475 Hartree
5	BD(2)C2-C3	9473, 9474	1.960181888	-0.413059013 Hartree
6	BD(1)C2-H21	9475, 9476	1.946796570	-0.572844655 Hartree
7	BD(1)C3-C4	9477, 9478	1.970844279	-0.677513252 Hartree
8	BD(1)C3-H20	9479, 9480	1.973397810	-0.559052457 Hartree
9	BD(1)C4-C5	9481, 9482	1.951959581	-0.687368961 Hartree
10	BD(1)C4-C15	9483, 9484	1.971616113	-0.647865079 Hartree
11	BD(1)C4-H19	9485, 9486	1.936407129	-0.540587440 Hartree
12	BD(1)C5-C6	9487, 9488	1.520679453	-0.383638208 Hartree
13	BD(1)C5-C11	9489, 9490	1.969014911	-0.748121283 Hartree
14	BD(1)C5-C13	9491, 9492	1.972786839	-0.767908914 Hartree
15	BD(1)C6-C7	9493, 9494	1.901369265	-0.683416702 Hartree
16	BD(1)C6-C9	9495, 9496	1.907426437	-0.669647283 Hartree
17	BD(1)C7-N8	9497, 9498	1.993427085	-1.049238082 Hartree
18	BD(2)C7-N8	9499, 9500	1.970595225	-0.370124317 Hartree
19	BD(3)C7-N8	9501, 9502	1.913795726	-0.347685383 Hartree
20	BD(1)C9-N10	9503, 9504	1.995294453	-1.065308128 Hartree
21	BD(2)C9-N10	9505, 9506	1.964151441	-0.344734632 Hartree
22	BD(3)C9-N10	9507, 9508	1.929317287	-0.349322289 Hartree
23	BD(1)C11-N12	9509, 9510	1.995174408	-1.084286075 Hartree
24	BD(2)C11-N12	9511, 9512	1.985085797	-0.376570304 Hartree
25	BD(3)C11-N12	9513, 9514	1.933080262	-0.375211846 Hartree
26	BD(1)C13-N14	9515, 9516	1.994596936	-1.093988173 Hartree
27	BD(2)C13-N14	9517, 9518	1.983807469	-0.386531112 Hartree
28	BD(3)C13-N14	9519, 9520	1.920570439	-0.386023326 Hartree
29	BD(1)C15-H16	9521, 9522	1.985481491	-0.525869924 Hartree
30	BD(1)C15-H17	9523, 9524	1.984515613	-0.531037860 Hartree
31	BD(1)C15-H18	9525, 9526	1.984865742	-0.529244099 Hartree
32	BD(1)C22-H23	9527, 9528	1.973200706	-0.549715965 Hartree
33	BD(1)C22-H24	9529, 9530	1.970652481	-0.557303775 Hartree
34	BD(1)C22-H25	9531, 9532	1.959247397	-0.527857227 Hartree
35	CR(1)C1	9533	1.998922005	-10.190617084 Hartree
36	CR(1)C2	9534	1.998959533	-10.116426354 Hartree
37	CR(1)C3	9535	1.998932036	-10.100808432 Hartree
38	CR(1)C4	9536	1.999048316	-10.132087286 Hartree
39	CR(1)C5	9537	1.998389834	-10.231440172 Hartree
40	CR(1)C6	9538	1.998791568	-10.164804606 Hartree
41	CR(1)C7	9539	1.999171480	-10.120390879 Hartree
42	CR(1)N8	9540	1.999575615	-14.072995206 Hartree
43	CR(1)C9	9541	1.999254042	-10.105914724 Hartree
44	CR(1)N10	9542	1.999575431	-14.065860006 Hartree
45	CR(1)C11	9543	1.999261809	-10.143494711 Hartree
46	CR(1)N12	9544	1.999620323	-14.116639181 Hartree
47	CR(1)C13	9545	1.999235010	-10.150890633 Hartree
48	CR(1)N14	9546	1.999617235	-14.125928453 Hartree
49	CR(1)C15	9547	1.999392914	-10.100982271 Hartree
50	CR(1)C22	9548	1.999215933	-10.133399447 Hartree
51	LP*(1)C1	9549	0.686624603	-0.195059364 Hartree
52	LP(1)C6	9550	1.752860581	-0.322356465 Hartree
53	LP(1)N8	9551	1.951118521	-0.513403959 Hartree
54	LP(1)N10	9552	1.959049882	-0.506961788 Hartree
55	LP(1)N12	9553	1.963946837	-0.549821738 Hartree
56	LP(1)N14	9554	1.963825386	-0.559923695 Hartree
57	RY*(1)C1	9555	0.002826403	0.724989304 Hartree
58	RY*(2)C1	9556	0.001993071	0.952345441 Hartree
59	RY*(3)C1	9557	0.001576143	0.966275016 Hartree
60	RY*(4)C1	9558	0.000732999	1.674181098 Hartree
61	RY*(5)C1	9559	0.000534065	1.701931376 Hartree
62	RY*(6)C1	9560	0.000325651	1.832746428 Hartree
63	RY*(7)C1	9561	0.000157280	2.032582928 Hartree
64	RY*(8)C1	9562	0.000094712	1.886209802 Hartree
65	RY*(9)C1	9563	0.000041858	2.020637708 Hartree
66	RY*(10)C1	9564	0.000005108	4.041326403 Hartree
67	RY*(1)C2	9565	0.003688546	0.683033730 Hartree
68	RY*(2)C2	9566	0.003601992	1.105980031 Hartree
69	RY*(3)C2	9567	0.002791978	1.132853665 Hartree
70	RY*(4)C2	9568	0.000791103	1.386329504 Hartree
71	RY*(5)C2	9569	0.000392345	2.163620033 Hartree
72	RY*(6)C2	9570	0.000103432	1.666022889 Hartree
73	RY*(7)C2	9571	0.000075377	1.865238712 Hartree
74	RY*(8)C2	9572	0.000043688	2.370058912 Hartree
75	RY*(9)C2	9573	0.000017890	3.665293871 Hartree
76	RY*(10)C2	9574	0.000012499	1.853016385 Hartree
77	RY*(1)C3	9575	0.005068321	1.137709596 Hartree
78	RY*(2)C3	9576	0.002855413	0.794839723 Hartree
79	RY*(3)C3	9577	0.002391576	0.662664873 Hartree
80	RY*(4)C3	9578	0.000954529	1.099623972 Hartree
81	RY*(5)C3	9579	0.000144029	2.284639270 Hartree
82	RY*(6)C3	9580	0.000067602	2.109810425 Hartree
83	RY*(7)C3	9581	0.000051685	1.894917403 Hartree
84	RY*(8)C3	9582	0.000019019	1.919891776 Hartree
85	RY*(9)C3	9583	0.000019599	4.093715298 Hartree
86	RY*(10)C3	9584	0.000016441	2.070227448 Hartree
87	RY*(1)C4	9585	0.004087042	1.059078269 Hartree
88	RY*(2)C4	9586	0.001996352	0.908104805 Hartree
89	RY*(3)C4	9587	0.001568125	0.914049900 Hartree
90	RY*(4)C4	9588	0.000655528	2.036895187 Hartree
91	RY*(5)C4	9589	0.000502643	1.552214503 Hartree
92	RY*(6)C4	9590	0.000342453	1.872665533 Hartree
93	RY*(7)C4	9591	0.000217427	2.037011663 Hartree
94	RY*(8)C4	9592	0.000146517	2.029235880 Hartree
95	RY*(9)C4	9593	0.000067118	2.141332800 Hartree
96	RY*(10)C4	9594	0.000014452	4.106660652 Hartree
97	RY*(1)C5	9595	0.004208444	0.947441995 Hartree
98	RY*(2)C5	9596	0.003453141	0.958596643 Hartree
99	RY*(3)C5	9597	0.001893105	1.586602091 Hartree
100	RY*(4)C5	9598	0.000978250	1.704029927 Hartree
101	RY*(5)C5	9599	0.000598705	1.944482889 Hartree
102	RY*(6)C5	9600	0.000474488	1.862548145 Hartree
103	RY*(7)C5	9601	0.000458728	1.764625690 Hartree
104	RY*(8)C5	9602	0.000324964	2.138324220 Hartree
105	RY*(9)C5	9603	0.000268654	2.268185142 Hartree
106	RY*(10)C5	9604	0.000019253	3.949060821 Hartree
107	RY*(1)C6	9605	0.002877738	0.798840132 Hartree
108	RY*(2)C6	9606	0.001696982	0.977400749 Hartree
109	RY*(3)C6	9607	0.001617456	0.940970179 Hartree
110	RY*(4)C6	9608	0.000726376	1.937131061 Hartree
111	RY*(5)C6	9609	0.000510355	1.671975918 Hartree
112	RY*(6)C6	9610	0.000380177	1.931864355 Hartree
113	RY*(7)C6	9611	0.000102306	2.224626496 Hartree
114	RY*(8)C6	9612	0.000065312	1.912489535 Hartree
115	RY*(9)C6	9613	0.000034046	3.812548485 Hartree
116	RY*(10)C6	9614	0.000041100	2.143631197 Hartree
117	RY*(1)C7	9615	0.026897148	0.682782950 Hartree
118	RY*(2)C7	9616	0.003738929	1.579313239 Hartree
119	RY*(3)C7	9617	0.002382614	1.358718734 Hartree
120	RY*(4)C7	9618	0.001489777	1.511608200 Hartree
121	RY*(5)C7	9619	0.000565401	1.470967914 Hartree
122	RY*(6)C7	9620	0.000250390	1.760898265 Hartree
123	RY*(7)C7	9621	0.000118744	3.037579437 Hartree
124	RY*(8)C7	9622	0.000067694	2.736969019 Hartree
125	RY*(9)C7	9623	0.000033599	2.113234174 Hartree
126	RY*(10)C7	9624	0.000019895	2.760612485 Hartree
127	RY*(1)N8	9625	0.002722589	1.709292996 Hartree
128	RY*(2)N8	9626	0.001054156	0.943782298 Hartree
129	RY*(3)N8	9627	0.000266113	0.876990997 Hartree
130	RY*(4)N8	9628	0.000159123	1.204639203 Hartree
131	RY*(5)N8	9629	0.000018725	1.818739729 Hartree
132	RY*(6)N8	9630	0.000024687	2.282036534 Hartree
133	RY*(7)N8	9631	0.000004117	1.852377062 Hartree
134	RY*(8)N8	9632	0.000001988	1.756260403 Hartree
135	RY*(9)N8	9633	0.000000987	3.699341628 Hartree
136	RY*(10)N8	9634	0.000003725	1.852552091 Hartree
137	RY*(1)C9	9635	0.026800605	0.711825472 Hartree
138	RY*(2)C9	9636	0.003807164	1.456124897 Hartree
139	RY*(3)C9	9637	0.001835316	1.345010633 Hartree
140	RY*(4)C9	9638	0.001246516	1.988173865 Hartree
141	RY*(5)C9	9639	0.000580866	1.938458274 Hartree
142	RY*(6)C9	9640	0.000221160	1.171473047 Hartree
143	RY*(7)C9	9641	0.000102202	3.043485326 Hartree
144	RY*(8)C9	9642	0.000060783	2.364169729 Hartree
145	RY*(9)C9	9643	0.000041966	2.080194758 Hartree
146	RY*(10)C9	9644	0.000021285	2.964853788 Hartree
147	RY*(1)N10	9645	0.002799217	1.711117590 Hartree
148	RY*(2)N10	9646	0.001230821	0.914209557 Hartree
149	RY*(3)N10	9647	0.000357854	0.945596151 Hartree
150	RY*(4)N10	9648	0.000166302	1.147365187 Hartree
151	RY*(5)N10	9649	0.000018201	1.990761344 Hartree
152	RY*(6)N10	9650	0.000015351	2.200807495 Hartree
153	RY*(7)N10	9651	0.000008369	1.774032118 Hartree
154	RY*(8)N10	9652	0.000001764	3.673081307 Hartree
155	RY*(9)N10	9653	0.000011528	1.899603274 Hartree
156	RY*(10)N10	9654	0.000006875	1.815026563 Hartree
157	RY*(1)C11	9655	0.020405571	0.622275736 Hartree
158	RY*(2)C11	9656	0.003766752	0.957883778 Hartree
159	RY*(3)C11	9657	0.002404263	0.938888646 Hartree
160	RY*(4)C11	9658	0.001284903	0.985505444 Hartree
161	RY*(5)C11	9659	0.000262608	2.849118477 Hartree
162	RY*(6)C11	9660	0.000136516	2.337497228 Hartree
163	RY*(7)C11	9661	0.000049154	1.927545238 Hartree
164	RY*(8)C11	9662	0.000042768	2.251159764 Hartree
165	RY*(9)C11	9663	0.000026249	3.441656781 Hartree
166	RY*(10)C11	9664	0.000023165	2.163181821 Hartree
167	RY*(1)N12	9665	0.002468096	1.738804471 Hartree
168	RY*(2)N12	9666	0.000158631	1.214748417 Hartree
169	RY*(3)N12	9667	0.000102786	0.872686057 Hartree
170	RY*(4)N12	9668	0.000026378	0.858176147 Hartree
171	RY*(5)N12	9669	0.000002981	3.940624119 Hartree
172	RY*(6)N12	9670	0.000007470	1.936893585 Hartree
173	RY*(7)N12	9671	0.000002840	1.758790103 Hartree
174	RY*(8)N12	9672	0.000007659	1.872012274 Hartree
175	RY*(9)N12	9673	0.000009144	1.915777009 Hartree
176	RY*(10)N12	9674	0.000002579	1.782941629 Hartree
177	RY*(1)C13	9675	0.021119286	0.609359135 Hartree
178	RY*(2)C13	9676	0.003316572	0.834149632 Hartree
179	RY*(3)C13	9677	0.002410764	0.964587091 Hartree
180	RY*(4)C13	9678	0.001993470	1.051653515 Hartree
181	RY*(5)C13	9679	0.000389067	2.595209294 Hartree
182	RY*(6)C13	9680	0.000149762	2.312236741 Hartree
183	RY*(7)C13	9681	0.000091182	2.692139884 Hartree
184	RY*(8)C13	9682	0.000025325	2.282021245 Hartree
185	RY*(9)C13	9683	0.000024932	1.826526645 Hartree
186	RY*(10)C13	9684	0.000025191	3.283424846 Hartree
187	RY*(1)N14	9685	0.002273183	1.690086584 Hartree
188	RY*(2)N14	9686	0.000305664	0.802560005 Hartree
189	RY*(3)N14	9687	0.000150827	1.315379114 Hartree
190	RY*(4)N14	9688	0.000058657	0.844180908 Hartree
191	RY*(5)N14	9689	0.000003733	3.972056443 Hartree
192	RY*(6)N14	9690	0.000003842	1.703140072 Hartree
193	RY*(7)N14	9691	0.000008125	1.871073645 Hartree
194	RY*(8)N14	9692	0.000006504	1.833207384 Hartree
195	RY*(9)N14	9693	0.000003228	1.698444500 Hartree
196	RY*(10)N14	9694	0.000008909	2.055534559 Hartree
197	RY*(1)C15	9695	0.002027666	0.837573649 Hartree
198	RY*(2)C15	9696	0.001786326	0.884630895 Hartree
199	RY*(3)C15	9697	0.000487819	1.041790167 Hartree
200	RY*(4)C15	9698	0.000224438	0.963960917 Hartree
201	RY*(5)C15	9699	0.000077804	1.866456630 Hartree
202	RY*(6)C15	9700	0.000020700	1.907649357 Hartree
203	RY*(7)C15	9701	0.000020657	2.157506260 Hartree
204	RY*(8)C15	9702	0.000005874	1.907858794 Hartree
205	RY*(9)C15	9703	0.000012048	1.875498522 Hartree
206	RY*(10)C15	9704	0.000002199	4.023088960 Hartree
207	RY*(1)H16	9705	0.001075658	0.670511128 Hartree
208	RY*(1)H17	9706	0.000831933	0.704344056 Hartree
209	RY*(1)H18	9707	0.000639373	0.622368512 Hartree
210	RY*(1)H19	9708	0.001915408	0.620200014 Hartree
211	RY*(1)H20	9709	0.000816371	0.545885083 Hartree
212	RY*(1)H21	9710	0.001461040	0.544265884 Hartree
213	RY*(1)C22	9711	0.002684407	1.197692591 Hartree
214	RY*(2)C22	9712	0.002143215	0.829187047 Hartree
215	RY*(3)C22	9713	0.000938952	0.914086610 Hartree
216	RY*(4)C22	9714	0.000428447	1.800561290 Hartree
217	RY*(5)C22	9715	0.000162117	1.710869994 Hartree
218	RY*(6)C22	9716	0.000169527	1.338707635 Hartree
219	RY*(7)C22	9717	0.000055895	1.851662143 Hartree
220	RY*(8)C22	9718	0.000014674	1.931686698 Hartree
221	RY*(9)C22	9719	0.000024375	2.066901545 Hartree
222	RY*(10)C22	9720	0.000004353	3.955360874 Hartree
223	RY*(1)H23	9721	0.001586951	0.756697478 Hartree
224	RY*(1)H24	9722	0.001674810	0.710374192 Hartree
225	RY*(1)H25	9723	0.001306529	0.616252984 Hartree
226	RY*(1)H26	9724	0.004284072	0.803704078 Hartree
227	BD*(1)C1-C2		0.045197399	0.285667803 Hartree
228	BD*(1)C1-C22		0.033234092	0.236045543 Hartree
229	BD*(1)C1-H26		0.044590239	0.288510537 Hartree
230	BD*(1)C2-C3		0.029936614	0.488234824 Hartree
231	BD*(2)C2-C3		0.067398073	0.101066807 Hartree
232	BD*(1)C2-H21		0.022157503	0.392253837 Hartree
233	BD*(1)C3-C4		0.025702884	0.365533771 Hartree
234	BD*(1)C3-H20		0.013287887	0.405220561 Hartree
235	BD*(1)C4-C5		0.039767235	0.286953915 Hartree
236	BD*(1)C4-C15		0.016749564	0.317750682 Hartree
237	BD*(1)C4-H19		0.019921840	0.365452401 Hartree
238	BD*(1)C5-C6		0.201647385	-0.061378826 Hartree
239	BD*(1)C5-C11		0.033762329	0.346936216 Hartree
240	BD*(1)C5-C13		0.037386638	0.361176378 Hartree
241	BD*(1)C6-C7		0.037581061	0.356761722 Hartree
242	BD*(1)C6-C9		0.034116356	0.360910392 Hartree
243	BD*(1)C7-N8		0.018912592	0.832328728 Hartree
244	BD*(2)C7-N8		0.122694870	0.112206934 Hartree
245	BD*(3)C7-N8		0.060590874	0.089927241 Hartree
246	BD*(1)C9-N10		0.017588140	0.864403588 Hartree
247	BD*(2)C9-N10		0.099560280	0.095993352 Hartree
248	BD*(3)C9-N10		0.084179069	0.090120752 Hartree
249	BD*(1)C11-N12		0.010969493	0.837141986 Hartree
250	BD*(2)C11-N12		0.025076655	0.067328556 Hartree
251	BD*(3)C11-N12		0.027603704	0.063064860 Hartree
252	BD*(1)C13-N14		0.011868195	0.822553302 Hartree
253	BD*(2)C13-N14		0.025958482	0.057496307 Hartree
254	BD*(3)C13-N14		0.041893363	0.055580599 Hartree
255	BD*(1)C15-H16		0.008484489	0.402959888 Hartree
256	BD*(1)C15-H17		0.007478567	0.395911145 Hartree
257	BD*(1)C15-H18		0.003817178	0.389157415 Hartree
258	BD*(1)C22-H23		0.016891875	0.401184049 Hartree
259	BD*(1)C22-H24		0.015526355	0.371178681 Hartree
260	BD*(1)C22-H25		0.011520814	0.379665527 Hartree

Quote

MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980