WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₃H₄N₂
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-226.245800364 Hartree
Dipole Moment	3.0310 Debye
Server	batch (127476)
CPU time	59.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	9.6883620	0.32316897045
b	9.4124359	0.31396506646
c	4.7742030	0.15925027040

Partial Charges

Atom	Symbol	Charge
1	N	-0.201159
2	C	-0.197922
3	N	-0.201159
4	C	-0.069471
5	C	-0.069471
6	H	0.107099
7	H	0.107099
8	H	0.262492
9	H	0.262492

Molecular Orbitals

Display Range		- / 159
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-14.36028 Hartree
2	A1	2	-14.36026 Hartree
3	A1	2	-10.20837 Hartree
4	B2	2	-10.20761 Hartree
5	A1	2	-10.18700 Hartree
6	A1	2	-1.02594 Hartree
7	B2	2	-0.89584 Hartree
8	A1	2	-0.76215 Hartree
9	A1	2	-0.65305 Hartree
10	B2	2	-0.61479 Hartree
11	A1	2	-0.54737 Hartree
12	B2	2	-0.47787 Hartree
13	B2	2	-0.44791 Hartree
14	A1	2	-0.44374 Hartree
15	B1	2	-0.43922 Hartree
16	A2	2	-0.31159 Hartree
17	B1	2	-0.24358 Hartree
18	A1	2	-0.22282 Hartree
19	A1	0	-0.00293 Hartree
20	B2	0	0.01396 Hartree
21	A2	0	0.01748 Hartree
22	B1	0	0.02672 Hartree
23	A1	0	0.02906 Hartree
24	B2	0	0.04390 Hartree
25	B1	0	0.05954 Hartree
26	A1	0	0.06502 Hartree
27	A1	0	0.07550 Hartree
28	A2	0	0.09922 Hartree
29	B1	0	0.10242 Hartree
30	B2	0	0.10305 Hartree
31	A1	0	0.11851 Hartree
32	B2	0	0.14421 Hartree
33	A1	0	0.14796 Hartree
34	B2	0	0.15196 Hartree
35	A1	0	0.17290 Hartree
36	A2	0	0.18595 Hartree
37	B2	0	0.18969 Hartree
38	B1	0	0.20250 Hartree
39	A1	0	0.20493 Hartree
40	A1	0	0.21537 Hartree
41	B2	0	0.21923 Hartree
42	B2	0	0.25284 Hartree
43	A1	0	0.25578 Hartree
44	A1	0	0.26461 Hartree
45	B2	0	0.29657 Hartree
46	B2	0	0.32005 Hartree
47	B2	0	0.40543 Hartree
48	A1	0	0.40749 Hartree
49	B2	0	0.42443 Hartree
50	A1	0	0.43871 Hartree
51	A1	0	0.48023 Hartree
52	B1	0	0.50555 Hartree
53	A1	0	0.53525 Hartree
54	A2	0	0.56444 Hartree
55	B1	0	0.56573 Hartree
56	B1	0	0.58776 Hartree
57	B2	0	0.59658 Hartree
58	A1	0	0.60715 Hartree
59	B2	0	0.61192 Hartree
60	B2	0	0.66403 Hartree
61	A1	0	0.66989 Hartree
62	B2	0	0.71697 Hartree
63	B1	0	0.71854 Hartree
64	B2	0	0.74169 Hartree
65	A1	0	0.74555 Hartree
66	A2	0	0.75552 Hartree
67	A1	0	0.78482 Hartree
68	A2	0	0.81310 Hartree
69	B1	0	0.83761 Hartree
70	B2	0	0.83871 Hartree
71	A1	0	0.87935 Hartree
72	B1	0	0.90006 Hartree
73	B2	0	0.91567 Hartree
74	A2	0	0.94117 Hartree
75	A1	0	0.94505 Hartree
76	A1	0	1.00800 Hartree
77	B2	0	1.02486 Hartree
78	A1	0	1.07656 Hartree
79	A2	0	1.13582 Hartree
80	A1	0	1.19558 Hartree
81	A1	0	1.21166 Hartree
82	B2	0	1.22506 Hartree
83	A2	0	1.34330 Hartree
84	A1	0	1.35952 Hartree
85	B1	0	1.36631 Hartree
86	A1	0	1.37265 Hartree
87	B2	0	1.37733 Hartree
88	B2	0	1.39605 Hartree
89	B2	0	1.42703 Hartree
90	B1	0	1.43376 Hartree
91	B2	0	1.44021 Hartree
92	A1	0	1.57009 Hartree
93	A2	0	1.62882 Hartree
94	B1	0	1.67610 Hartree
95	A1	0	1.70144 Hartree
96	B2	0	1.73042 Hartree
97	B2	0	1.75760 Hartree
98	A1	0	1.80181 Hartree
99	A2	0	1.88378 Hartree
100	B1	0	1.93722 Hartree
101	B2	0	1.97192 Hartree
102	A2	0	2.13150 Hartree
103	A1	0	2.15397 Hartree
104	B2	0	2.22551 Hartree
105	A1	0	2.36989 Hartree
106	B2	0	2.42820 Hartree
107	A1	0	2.49053 Hartree
108	A1	0	2.58106 Hartree
109	B2	0	2.67548 Hartree
110	A1	0	2.68020 Hartree
111	B1	0	2.72685 Hartree
112	B2	0	2.77701 Hartree
113	A1	0	2.82438 Hartree
114	B1	0	2.85475 Hartree
115	B2	0	2.89174 Hartree
116	A2	0	2.91471 Hartree
117	A1	0	3.08619 Hartree
118	B1	0	3.10351 Hartree
119	B2	0	3.20765 Hartree
120	A1	0	3.21049 Hartree
121	B1	0	3.23664 Hartree
122	A2	0	3.32988 Hartree
123	A1	0	3.38317 Hartree
124	B1	0	3.40275 Hartree
125	B2	0	3.40536 Hartree
126	A1	0	3.41799 Hartree
127	A2	0	3.43037 Hartree
128	B2	0	3.49318 Hartree
129	A1	0	3.52015 Hartree
130	B2	0	3.60230 Hartree
131	A2	0	3.60529 Hartree
132	A1	0	3.61849 Hartree
133	B2	0	3.65016 Hartree
134	B2	0	3.69812 Hartree
135	A1	0	3.82584 Hartree
136	A1	0	3.86677 Hartree
137	A2	0	3.87408 Hartree
138	B1	0	3.89399 Hartree
139	B2	0	4.03339 Hartree
140	B2	0	4.57018 Hartree
141	B1	0	4.87993 Hartree
142	A1	0	4.90556 Hartree
143	B1	0	4.92747 Hartree
144	B2	0	4.95668 Hartree
145	A1	0	4.97230 Hartree
146	A2	0	4.99980 Hartree
147	A2	0	5.03256 Hartree
148	A1	0	5.15483 Hartree
149	B2	0	5.27193 Hartree
150	A1	0	5.27769 Hartree
151	B2	0	5.41683 Hartree
152	A1	0	5.44311 Hartree
153	B2	0	5.55309 Hartree
154	B2	0	5.82430 Hartree
155	A1	0	23.75067 Hartree
156	A1	0	24.06903 Hartree
157	B2	0	24.17426 Hartree
158	A1	0	35.53593 Hartree
159	B2	0	35.61651 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.59353
2	C	0.10113
3	N	-0.59353
4	C	-0.08292
5	C	-0.08292
6	H	0.21705
7	H	0.21705
8	H	0.40884
9	H	0.40884

Natural Atomic Orbitals

Display Range		- / 159
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999994651	-14.360223569 Hartree
2	N1 Val(2s)	1.274475118	-0.444662738 Hartree
3	N1 Ryd(3s)	0.001113520	1.493301762 Hartree
4	N1 Ryd(4s)	0.000190871	3.697996784 Hartree
5	N1 Ryd(5s)	0.000003939	32.917535109 Hartree
6	N1 Val(2p)	1.586479727	-0.263799042 Hartree
7	N1 Ryd(3p)	0.002299482	0.454538020 Hartree
8	N1 Ryd(4p)	0.000288199	0.682947765 Hartree
9	N1 Ryd(5p)	0.000038674	3.695097381 Hartree
10	N1 Val(2p)	1.406981006	-0.251221839 Hartree
11	N1 Ryd(3p)	0.004374381	0.923734079 Hartree
12	N1 Ryd(4p)	0.000491929	0.848589344 Hartree
13	N1 Ryd(5p)	0.000024291	4.633163650 Hartree
14	N1 Val(2p)	1.301363089	-0.224745499 Hartree
15	N1 Ryd(3p)	0.005630459	0.661608095 Hartree
16	N1 Ryd(4p)	0.000215658	1.101925301 Hartree
17	N1 Ryd(5p)	0.000053625	4.534563007 Hartree
18	N1 Ryd(3d)	0.000819861	1.357074626 Hartree
19	N1 Ryd(4d)	0.000008863	4.824383282 Hartree
20	N1 Ryd(3d)	0.000507970	1.382592592 Hartree
21	N1 Ryd(4d)	0.000051923	4.854296698 Hartree
22	N1 Ryd(3d)	0.002405491	2.005340953 Hartree
23	N1 Ryd(4d)	0.000171785	5.104897604 Hartree
24	N1 Ryd(3d)	0.003120812	1.729476117 Hartree
25	N1 Ryd(4d)	0.000092494	5.022189098 Hartree
26	N1 Ryd(3d)	0.002217946	1.793713263 Hartree
27	N1 Ryd(4d)	0.000117446	5.131620913 Hartree
28	C2 Cor(1s)	1.999982048	-10.186683642 Hartree
29	C2 Val(2s)	1.317605695	-0.176733683 Hartree
30	C2 Ryd(3s)	0.011150659	2.580549958 Hartree
31	C2 Ryd(4s)	0.000171478	3.864287928 Hartree
32	C2 Ryd(5s)	0.000002562	8.615007519 Hartree
33	C2 Val(2p)	0.639522197	-0.056918273 Hartree
34	C2 Ryd(3p)	0.001376243	0.648425249 Hartree
35	C2 Ryd(5p)	0.000043703	0.530821922 Hartree
36	C2 Ryd(4p)	0.000057885	2.342550240 Hartree
37	C2 Val(2p)	0.632050407	0.074665127 Hartree
38	C2 Ryd(3p)	0.008792461	0.837413078 Hartree
39	C2 Ryd(4p)	0.000621334	0.843936408 Hartree
40	C2 Ryd(5p)	0.000101773	2.440165368 Hartree
41	C2 Val(2p)	1.267653173	-0.016372572 Hartree
42	C2 Ryd(3p)	0.006505540	0.793918047 Hartree
43	C2 Ryd(4p)	0.000220487	1.682324168 Hartree
44	C2 Ryd(5p)	0.000083236	2.875660887 Hartree
45	C2 Ryd(4d)	0.000157510	1.313479002 Hartree
46	C2 Ryd(3d)	0.000297539	3.097415726 Hartree
47	C2 Ryd(3d)	0.001781802	1.321522061 Hartree
48	C2 Ryd(4d)	0.000014420	3.081095455 Hartree
49	C2 Ryd(3d)	0.002807944	1.818928847 Hartree
50	C2 Ryd(4d)	0.000361712	3.825126242 Hartree
51	C2 Ryd(3d)	0.002179268	1.544613436 Hartree
52	C2 Ryd(4d)	0.000227602	3.429808317 Hartree
53	C2 Ryd(3d)	0.004641093	1.651867688 Hartree
54	C2 Ryd(4d)	0.000458985	3.507730026 Hartree
55	N3 Cor(1s)	1.999994651	-14.360223569 Hartree
56	N3 Val(2s)	1.274475118	-0.444662738 Hartree
57	N3 Ryd(3s)	0.001113520	1.493301761 Hartree
58	N3 Ryd(4s)	0.000190871	3.697996763 Hartree
59	N3 Ryd(5s)	0.000003939	32.917535131 Hartree
60	N3 Val(2p)	1.586479727	-0.263799042 Hartree
61	N3 Ryd(3p)	0.002299482	0.454538020 Hartree
62	N3 Ryd(4p)	0.000288199	0.682947766 Hartree
63	N3 Ryd(5p)	0.000038674	3.695097381 Hartree
64	N3 Val(2p)	1.406981006	-0.251221839 Hartree
65	N3 Ryd(3p)	0.004374381	0.923734079 Hartree
66	N3 Ryd(4p)	0.000491929	0.848589345 Hartree
67	N3 Ryd(5p)	0.000024291	4.633163649 Hartree
68	N3 Val(2p)	1.301363089	-0.224745499 Hartree
69	N3 Ryd(3p)	0.005630459	0.661608095 Hartree
70	N3 Ryd(4p)	0.000215658	1.101925301 Hartree
71	N3 Ryd(5p)	0.000053625	4.534563007 Hartree
72	N3 Ryd(3d)	0.000819861	1.357074626 Hartree
73	N3 Ryd(4d)	0.000008863	4.824383282 Hartree
74	N3 Ryd(3d)	0.000507970	1.382592592 Hartree
75	N3 Ryd(4d)	0.000051923	4.854296698 Hartree
76	N3 Ryd(3d)	0.002405491	2.005340953 Hartree
77	N3 Ryd(4d)	0.000171785	5.104897604 Hartree
78	N3 Ryd(3d)	0.003120812	1.729476117 Hartree
79	N3 Ryd(4d)	0.000092494	5.022189099 Hartree
80	N3 Ryd(3d)	0.002217946	1.793713263 Hartree
81	N3 Ryd(4d)	0.000117446	5.131620913 Hartree
82	C4 Cor(1s)	1.999985893	-10.207887692 Hartree
83	C4 Val(2s)	0.937862590	-0.115022770 Hartree
84	C4 Ryd(3s)	0.001678686	0.906367464 Hartree
85	C4 Ryd(4s)	0.000326921	6.286446507 Hartree
86	C4 Ryd(5s)	0.000010149	18.847176979 Hartree
87	C4 Val(2p)	1.082066090	-0.133056394 Hartree
88	C4 Ryd(3p)	0.003480234	0.528448433 Hartree
89	C4 Ryd(4p)	0.000342068	0.585325396 Hartree
90	C4 Ryd(5p)	0.000023394	2.357777100 Hartree
91	C4 Val(2p)	1.093479607	-0.058706191 Hartree
92	C4 Ryd(3p)	0.004564453	0.948972082 Hartree
93	C4 Ryd(4p)	0.000769945	0.766013663 Hartree
94	C4 Ryd(5p)	0.000119532	2.847651528 Hartree
95	C4 Val(2p)	0.947664366	-0.030832057 Hartree
96	C4 Ryd(3p)	0.004772179	0.866653446 Hartree
97	C4 Ryd(4p)	0.000438287	1.114545308 Hartree
98	C4 Ryd(5p)	0.000063215	2.745262040 Hartree
99	C4 Ryd(3d)	0.000625864	1.685636151 Hartree
100	C4 Ryd(4d)	0.000031535	2.682421454 Hartree
101	C4 Ryd(3d)	0.000528713	1.745808459 Hartree
102	C4 Ryd(4d)	0.000046258	2.638897886 Hartree
103	C4 Ryd(4d)	0.000524825	2.039089239 Hartree
104	C4 Ryd(3d)	0.000703365	3.672898682 Hartree
105	C4 Ryd(3d)	0.001361910	2.364460164 Hartree
106	C4 Ryd(4d)	0.000126770	3.250822328 Hartree
107	C4 Ryd(3d)	0.001111458	2.050499744 Hartree
108	C4 Ryd(4d)	0.000215183	3.373158812 Hartree
109	C5 Cor(1s)	1.999985893	-10.207887692 Hartree
110	C5 Val(2s)	0.937862590	-0.115022770 Hartree
111	C5 Ryd(3s)	0.001678686	0.906367464 Hartree
112	C5 Ryd(4s)	0.000326921	6.286446519 Hartree
113	C5 Ryd(5s)	0.000010149	18.847176967 Hartree
114	C5 Val(2p)	1.082066090	-0.133056394 Hartree
115	C5 Ryd(3p)	0.003480234	0.528448433 Hartree
116	C5 Ryd(4p)	0.000342068	0.585325396 Hartree
117	C5 Ryd(5p)	0.000023394	2.357777100 Hartree
118	C5 Val(2p)	1.093479607	-0.058706191 Hartree
119	C5 Ryd(3p)	0.004564453	0.948972082 Hartree
120	C5 Ryd(4p)	0.000769945	0.766013663 Hartree
121	C5 Ryd(5p)	0.000119532	2.847651528 Hartree
122	C5 Val(2p)	0.947664366	-0.030832057 Hartree
123	C5 Ryd(3p)	0.004772179	0.866653446 Hartree
124	C5 Ryd(4p)	0.000438287	1.114545309 Hartree
125	C5 Ryd(5p)	0.000063215	2.745262040 Hartree
126	C5 Ryd(3d)	0.000625864	1.685636151 Hartree
127	C5 Ryd(4d)	0.000031535	2.682421454 Hartree
128	C5 Ryd(3d)	0.000528713	1.745808460 Hartree
129	C5 Ryd(4d)	0.000046258	2.638897886 Hartree
130	C5 Ryd(4d)	0.000524825	2.039089239 Hartree
131	C5 Ryd(3d)	0.000703365	3.672898682 Hartree
132	C5 Ryd(3d)	0.001361910	2.364460164 Hartree
133	C5 Ryd(4d)	0.000126770	3.250822328 Hartree
134	C5 Ryd(3d)	0.001111458	2.050499744 Hartree
135	C5 Ryd(4d)	0.000215183	3.373158812 Hartree
136	H6 Val(1s)	0.781264202	0.037884714 Hartree
137	H6 Ryd(2s)	0.000491932	0.697522978 Hartree
138	H6 Ryd(3s)	0.000163668	2.202324488 Hartree
139	H6 Ryd(2p)	0.000217475	1.807694454 Hartree
140	H6 Ryd(2p)	0.000312813	2.343712385 Hartree
141	H6 Ryd(2p)	0.000501552	2.377483070 Hartree
142	H7 Val(1s)	0.781264202	0.037884714 Hartree
143	H7 Ryd(2s)	0.000491932	0.697522978 Hartree
144	H7 Ryd(3s)	0.000163668	2.202324488 Hartree
145	H7 Ryd(2p)	0.000217475	1.807694454 Hartree
146	H7 Ryd(2p)	0.000312813	2.343712385 Hartree
147	H7 Ryd(2p)	0.000501552	2.377483070 Hartree
148	H8 Val(1s)	0.589016476	0.102676952 Hartree
149	H8 Ryd(2s)	0.000787410	1.457436722 Hartree
150	H8 Ryd(3s)	0.000232939	1.681937169 Hartree
151	H8 Ryd(2p)	0.000518019	1.793779977 Hartree
152	H8 Ryd(2p)	0.000463348	2.627031075 Hartree
153	H8 Ryd(2p)	0.000139086	2.249519034 Hartree
154	H9 Val(1s)	0.589016476	0.102676952 Hartree
155	H9 Ryd(2s)	0.000787410	1.457436722 Hartree
156	H9 Ryd(3s)	0.000232939	1.681937169 Hartree
157	H9 Ryd(2p)	0.000518019	1.793779977 Hartree
158	H9 Ryd(2p)	0.000463348	2.627031075 Hartree
159	H9 Ryd(2p)	0.000139086	2.249519034 Hartree

Natural Hybrid Orbitals

Display Range		- / 159
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999994651	-14.360223569 Hartree
2	CR(1)C2 s(100.00%)	1.999982048	-10.186683642 Hartree
3	CR(1)N3 s(100.00%)	1.999994651	-14.360223569 Hartree
4	CR(1)C4 s(100.00%)	1.999985893	-10.207887692 Hartree
5	CR(1)C5 s(100.00%)	1.999985893	-10.207887692 Hartree
6	LP(1)C2 s(51.56%)p0.94(48.31%)d0.00(0.14%)	1.920176830	-0.236165710 Hartree
7	LP(1)N3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.587442750	-0.264295990 Hartree
8	BD(1)N1(C2) 1s(37.29%)p1.67(62.46%)d0.01(0.25%)	1.329638307	-0.298449912 Hartree
9	BD(1)C2(N1) 2s(24.65%)p3.04(74.81%)d0.02(0.54%)	0.664129669	0.101926935 Hartree
10	BD(2)N1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.587414659	-0.264225327 Hartree
11	BD(2)C2(N1) 2s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.640824970	-0.053857830 Hartree
12	BD(1)N1(C5) 1s(34.50%)p1.89(65.32%)d0.01(0.19%)	1.247103707	-0.280669558 Hartree
13	BD(1)C5(N1) 5s(27.79%)p2.59(72.06%)d0.01(0.15%)	0.777728761	0.000007044 Hartree
14	BD(1)N1(H9) 1s(27.90%)p2.58(72.02%)d0.00(0.08%)	1.418221512	-0.333174096 Hartree
15	BD(1)H9(N1) 9s(99.95%)p0.00(0.05%)	0.589341600	0.106866788 Hartree
16	BD(1)C2(N3) 2s(24.65%)p3.04(74.81%)d0.02(0.54%)	0.664129669	0.101926935 Hartree
17	BD(1)N3(C2) 3s(37.29%)p1.67(62.46%)d0.01(0.25%)	1.329638307	-0.298449912 Hartree
18	BD(1)N3(C4) 3s(34.50%)p1.89(65.32%)d0.01(0.19%)	1.247103707	-0.280669558 Hartree
19	BD(1)C4(N3) 4s(27.79%)p2.59(72.06%)d0.01(0.15%)	0.777728761	0.000007044 Hartree
20	BD(1)N3(H8) 3s(27.90%)p2.58(72.02%)d0.00(0.08%)	1.418221512	-0.333174096 Hartree
21	BD(1)H8(N3) 8s(99.95%)p0.00(0.05%)	0.589341600	0.106866788 Hartree
22	BD(1)C4(C5) 4s(37.98%)p1.63(61.88%)d0.00(0.14%)	0.994922908	-0.018387738 Hartree
23	BD(1)C5(C4) 5s(37.98%)p1.63(61.88%)d0.00(0.14%)	0.994922908	-0.018387738 Hartree
24	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.084221671	-0.136396836 Hartree
25	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.084221671	-0.136396836 Hartree
26	BD(1)C4(H7) 4s(34.16%)p1.93(65.80%)d0.00(0.04%)	1.214841898	-0.154467972 Hartree
27	BD(1)H7(C4) 7s(99.93%)p0.00(0.07%)	0.781885524	0.039219409 Hartree
28	BD(1)C5(H6) 5s(34.16%)p1.93(65.80%)d0.00(0.04%)	1.214841898	-0.154467972 Hartree
29	BD(1)H6(C5) 6s(99.93%)p0.00(0.07%)	0.781885524	0.039219409 Hartree
30	RY(1)N1 s(11.88%)p5.86(69.61%)d1.56(18.51%)	0.003932889	1.260713980 Hartree
31	RY(2)N1 s(2.87%)p30.54(87.61%)d3.32(9.53%)	0.003155105	1.187032101 Hartree
32	RY(3)N1 s(0.00%)p1.00(81.03%)d0.23(18.97%)	0.002406531	0.472593895 Hartree
33	RY(4)N1 s(0.00%)p1.00(14.01%)d6.14(85.99%)	0.000673511	1.687824897 Hartree
34	RY(5)N1 s(23.21%)p1.66(38.46%)d1.65(38.33%)	0.000494977	1.987530708 Hartree
35	RY(6)N1 s(15.85%)p2.79(44.28%)d2.52(39.87%)	0.000315490	1.536529334 Hartree
36	RY(7)N1 s(2.27%)p12.71(28.88%)d30.31(68.85%)	0.000100432	2.368057491 Hartree
37	RY(8)N1 s(9.15%)p0.42(3.87%)d9.51(86.99%)	0.000054866	2.608127157 Hartree
38	RY(9)N1 s(62.00%)p0.34(21.31%)d0.27(16.68%)	0.000021964	3.972059256 Hartree
39	RY(10)N1 s(2.32%)p30.90(71.66%)d11.22(26.03%)	0.000002984	3.168402181 Hartree
40	RY(11)N1 s(0.00%)p1.00(71.96%)d0.39(28.04%)	0.000000000	0.811861066 Hartree
41	RY(12)N1 s(15.85%)p2.28(36.15%)d3.03(48.00%)	0.000000036	5.002769345 Hartree
42	RY(13)N1 s(11.74%)p5.03(59.05%)d2.49(29.21%)	0.000000000	7.212205373 Hartree
43	RY(14)N1 s(0.00%)p1.00(31.69%)d2.16(68.31%)	0.000000000	1.242219263 Hartree
44	RY(15)N1 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000000000	4.843222019 Hartree
45	RY(16)N1 s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.000000000	3.750133057 Hartree
46	RY(17)N1 s(0.00%)p1.00(1.22%)d80.70(98.78%)	0.000000000	4.443502452 Hartree
47	RY(18)N1 s(69.58%)p0.10(6.93%)d0.34(23.49%)	0.000000000	22.495735307 Hartree
48	RY(19)N1 s(11.22%)p3.69(41.43%)d4.22(47.35%)	0.000000000	6.520299386 Hartree
49	RY(20)N1 s(15.92%)p3.84(61.08%)d1.44(23.00%)	0.000000070	4.837349582 Hartree
50	RY(21)N1 s(3.41%)p2.88(9.81%)d25.43(86.77%)	0.000000335	4.641799791 Hartree
51	RY(22)N1 s(43.06%)p0.47(20.08%)d0.86(36.86%)	0.000001185	2.792707578 Hartree
52	RY(1)C2 s(2.47%)p32.05(79.11%)d7.47(18.43%)	0.003045663	1.559658503 Hartree
53	RY(2)C2 s(0.00%)p1.00(96.25%)d0.04(3.75%)	0.002438592	1.046488186 Hartree
54	RY(3)C2 s(0.00%)p1.00(87.99%)d0.14(12.01%)	0.001723829	0.663588154 Hartree
55	RY(4)C2 s(66.99%)p0.05(3.41%)d0.44(29.60%)	0.001009207	2.503186726 Hartree
56	RY(5)C2 s(0.00%)p1.00(4.28%)d22.38(95.72%)	0.000702500	3.078569507 Hartree
57	RY(6)C2 s(0.00%)p1.00(77.01%)d0.30(22.99%)	0.000434076	0.816051429 Hartree
58	RY(7)C2 s(44.56%)p0.76(33.90%)d0.48(21.54%)	0.000216380	1.785986028 Hartree
59	RY(8)C2 s(42.79%)p0.14(5.80%)d1.20(51.41%)	0.000049253	1.422992859 Hartree
60	RY(9)C2 s(0.00%)p1.00(12.18%)d7.21(87.82%)	0.000003279	3.370395346 Hartree
61	RY(10)C2 s(0.56%)p50.24(27.93%)d99.99(71.51%)	0.000001913	3.194706901 Hartree
62	RY(11)C2 s(0.00%)p1.00(92.84%)d0.08(7.16%)	0.000000076	2.240014517 Hartree
63	RY(12)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.385045211 Hartree
64	RY(13)C2 s(35.49%)p1.34(47.72%)d0.47(16.79%)	0.000000000	4.155748930 Hartree
65	RY(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.209170799 Hartree
66	RY(15)C2 s(87.76%)p0.06(4.97%)d0.08(7.27%)	0.000000000	6.983479036 Hartree
67	RY(16)C2 s(0.00%)p1.00(8.05%)d11.43(91.95%)	0.000000000	1.292823417 Hartree
68	RY(17)C2 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	3.071028450 Hartree
69	RY(18)C2 s(0.00%)p1.00(22.20%)d3.50(77.80%)	0.000000316	2.254198622 Hartree
70	RY(19)C2 s(7.39%)p5.59(41.33%)d6.94(51.28%)	0.000000380	2.108809593 Hartree
71	RY(20)C2 s(9.07%)p4.69(42.49%)d5.34(48.44%)	0.000000108	2.944407875 Hartree
72	RY(21)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.632023674 Hartree
73	RY(22)C2 s(2.08%)p7.17(14.93%)d39.83(82.99%)	0.000000000	3.839084078 Hartree
74	RY(1)N3 s(11.88%)p5.86(69.61%)d1.56(18.51%)	0.003932889	1.260713980 Hartree
75	RY(2)N3 s(2.87%)p30.54(87.61%)d3.32(9.53%)	0.003155105	1.187032100 Hartree
76	RY(3)N3 s(0.00%)p1.00(81.03%)d0.23(18.97%)	0.002406476	0.472198723 Hartree
77	RY(4)N3 s(0.00%)p1.00(14.00%)d6.14(86.00%)	0.000645475	1.688290733 Hartree
78	RY(5)N3 s(23.21%)p1.66(38.46%)d1.65(38.33%)	0.000494977	1.987530708 Hartree
79	RY(6)N3 s(15.85%)p2.79(44.28%)d2.52(39.87%)	0.000315490	1.536529333 Hartree
80	RY(7)N3 s(2.27%)p12.71(28.88%)d30.31(68.85%)	0.000100432	2.368057493 Hartree
81	RY(8)N3 s(9.15%)p0.42(3.87%)d9.51(86.99%)	0.000054866	2.608127157 Hartree
82	RY(9)N3 s(62.00%)p0.34(21.31%)d0.27(16.68%)	0.000021964	3.972058824 Hartree
83	RY(10)N3 s(2.32%)p30.90(71.66%)d11.22(26.03%)	0.000002984	3.168402160 Hartree
84	RY(11)N3 s(43.06%)p0.47(20.08%)d0.86(36.86%)	0.000001185	2.792706338 Hartree
85	RY(12)N3 s(86.08%)p0.03(2.94%)d0.13(10.98%)	0.000000000	27.488059375 Hartree
86	RY(13)N3 s(0.00%)p1.00(80.76%)d0.24(19.24%)	0.000000000	0.925623657 Hartree
87	RY(14)N3 s(4.94%)p13.11(64.75%)d6.14(30.31%)	0.000000000	4.663799204 Hartree
88	RY(15)N3 s(0.00%)p1.00(22.60%)d3.42(77.40%)	0.000000000	1.137465527 Hartree
89	RY(16)N3 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000000000	4.848103087 Hartree
90	RY(17)N3 s(0.00%)p1.00(99.56%)d0.00(0.44%)	0.000000000	3.736491569 Hartree
91	RY(18)N3 s(0.00%)p1.00(1.85%)d53.16(98.15%)	0.000000000	4.443254018 Hartree
92	RY(19)N3 s(15.92%)p3.84(61.08%)d1.44(23.00%)	0.000000070	4.837317757 Hartree
93	RY(20)N3 s(1.52%)p26.18(39.72%)d38.73(58.76%)	0.000000000	4.076568484 Hartree
94	RY(21)N3 s(3.41%)p2.88(9.81%)d25.43(86.77%)	0.000000335	4.641800428 Hartree
95	RY(22)N3 s(15.85%)p2.28(36.15%)d3.03(48.00%)	0.000000036	5.002615227 Hartree
96	RY(1)C4 s(6.71%)p12.50(83.89%)d1.40(9.40%)	0.004782621	1.483681172 Hartree
97	RY(2)C4 s(0.00%)p1.00(81.60%)d0.23(18.40%)	0.002269161	0.582688331 Hartree
98	RY(3)C4 s(14.54%)p4.93(71.74%)d0.94(13.72%)	0.001855157	0.957420460 Hartree
99	RY(4)C4 s(18.54%)p2.26(41.82%)d2.14(39.64%)	0.000993796	2.550995957 Hartree
100	RY(5)C4 s(0.00%)p1.00(14.53%)d5.88(85.47%)	0.000653324	1.864441717 Hartree
101	RY(6)C4 s(17.11%)p3.23(55.25%)d1.62(27.64%)	0.000353579	1.616235057 Hartree
102	RY(7)C4 s(2.42%)p19.58(47.41%)d20.73(50.17%)	0.000170880	2.804108356 Hartree
103	RY(8)C4 s(16.85%)p4.00(67.32%)d0.94(15.83%)	0.000110338	2.035212349 Hartree
104	RY(9)C4 s(30.49%)p0.20(6.16%)d2.08(63.35%)	0.000029157	2.307053060 Hartree
105	RY(10)C4 s(0.27%)p95.54(26.06%)d99.99(73.67%)	0.000002362	3.026018826 Hartree
106	RY(11)C4 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.000000000	2.453981957 Hartree
107	RY(12)C4 s(9.27%)p3.88(35.91%)d5.92(54.82%)	0.000000000	3.449234540 Hartree
108	RY(13)C4 s(27.47%)p0.70(19.32%)d1.94(53.21%)	0.000000032	3.150706692 Hartree
109	RY(14)C4 s(59.61%)p0.21(12.70%)d0.46(27.69%)	0.000000138	11.459165059 Hartree
110	RY(15)C4 s(0.00%)p1.00(1.60%)d61.36(98.40%)	0.000000000	2.470577677 Hartree
111	RY(16)C4 s(0.00%)p1.00(16.67%)d5.00(83.33%)	0.000000000	1.646205680 Hartree
112	RY(17)C4 s(0.00%)p1.00(1.11%)d89.04(98.89%)	0.000000000	2.379783346 Hartree
113	RY(18)C4 s(25.30%)p1.37(34.63%)d1.58(40.07%)	0.000000485	2.714866555 Hartree
114	RY(19)C4 s(13.15%)p2.01(26.41%)d4.60(60.45%)	0.000001329	2.503608603 Hartree
115	RY(20)C4 s(51.80%)p0.30(15.31%)d0.63(32.89%)	0.000000000	9.759960521 Hartree
116	RY(21)C4 s(0.00%)p1.00(85.70%)d0.17(14.30%)	0.000000000	0.829976614 Hartree
117	RY(22)C4 s(6.54%)p8.61(56.33%)d5.68(37.13%)	0.000000000	2.230038427 Hartree
118	RY(1)C5 s(6.71%)p12.50(83.89%)d1.40(9.40%)	0.004782621	1.483681172 Hartree
119	RY(2)C5 s(0.00%)p1.00(81.60%)d0.23(18.40%)	0.002269161	0.582688331 Hartree
120	RY(3)C5 s(14.54%)p4.93(71.74%)d0.94(13.72%)	0.001855157	0.957420459 Hartree
121	RY(4)C5 s(18.54%)p2.26(41.82%)d2.14(39.64%)	0.000993796	2.550995956 Hartree
122	RY(5)C5 s(0.00%)p1.00(14.53%)d5.88(85.47%)	0.000653324	1.864441717 Hartree
123	RY(6)C5 s(17.11%)p3.23(55.25%)d1.62(27.64%)	0.000353579	1.616235058 Hartree
124	RY(7)C5 s(2.42%)p19.58(47.41%)d20.73(50.17%)	0.000170880	2.804108356 Hartree
125	RY(8)C5 s(16.85%)p4.00(67.32%)d0.94(15.83%)	0.000110338	2.035212349 Hartree
126	RY(9)C5 s(30.49%)p0.20(6.16%)d2.08(63.35%)	0.000029157	2.307053125 Hartree
127	RY(10)C5 s(0.27%)p95.54(26.06%)d99.99(73.67%)	0.000002362	3.026018789 Hartree
128	RY(11)C5 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.000000000	2.453981957 Hartree
129	RY(12)C5 s(49.53%)p0.44(21.56%)d0.58(28.90%)	0.000000000	9.549668629 Hartree
130	RY(13)C5 s(27.47%)p0.70(19.32%)d1.94(53.21%)	0.000000032	3.150709425 Hartree
131	RY(14)C5 s(59.61%)p0.21(12.70%)d0.46(27.69%)	0.000000138	11.459146580 Hartree
132	RY(15)C5 s(0.00%)p1.00(1.60%)d61.36(98.40%)	0.000000000	2.470577677 Hartree
133	RY(16)C5 s(0.00%)p1.00(16.67%)d5.00(83.33%)	0.000000000	1.646205680 Hartree
134	RY(17)C5 s(0.00%)p1.00(1.11%)d89.04(98.89%)	0.000000000	2.379783346 Hartree
135	RY(18)C5 s(25.30%)p1.37(34.63%)d1.58(40.07%)	0.000000485	2.714864260 Hartree
136	RY(19)C5 s(13.15%)p2.01(26.41%)d4.60(60.45%)	0.000001329	2.503609484 Hartree
137	RY(20)C5 s(13.18%)p2.77(36.51%)d3.82(50.31%)	0.000000000	3.240041841 Hartree
138	RY(21)C5 s(0.00%)p1.00(85.70%)d0.17(14.30%)	0.000000000	0.829976615 Hartree
139	RY(22)C5 s(4.90%)p10.09(49.47%)d9.31(45.63%)	0.000000000	2.649540152 Hartree
140	RY(1)H6 s(82.31%)p0.21(17.69%)	0.000578511	1.208743949 Hartree
141	RY(2)H6 s(0.00%)p1.00(100.00%)	0.000217475	1.807694454 Hartree
142	RY(3)H6 s(82.47%)p0.21(17.53%)	0.000198655	2.145280734 Hartree
143	RY(4)H6 s(33.82%)p1.96(66.18%)	0.000048284	2.130030489 Hartree
144	RY(5)H6 s(1.47%)p66.96(98.53%)	0.000023195	2.135653055 Hartree
145	RY(1)H7 s(82.31%)p0.21(17.69%)	0.000578511	1.208743949 Hartree
146	RY(2)H7 s(0.00%)p1.00(100.00%)	0.000217475	1.807694454 Hartree
147	RY(3)H7 s(82.47%)p0.21(17.53%)	0.000198655	2.145280734 Hartree
148	RY(4)H7 s(33.82%)p1.96(66.18%)	0.000048284	2.130030489 Hartree
149	RY(5)H7 s(1.47%)p66.96(98.53%)	0.000023195	2.135653055 Hartree
150	RY(1)H8 s(81.79%)p0.22(18.21%)	0.000956049	1.844192844 Hartree
151	RY(2)H8 s(0.00%)p1.00(100.00%)	0.000518019	1.793779977 Hartree
152	RY(3)H8 s(95.24%)p0.05(4.76%)	0.000251736	1.494868962 Hartree
153	RY(4)H8 s(0.54%)p99.99(99.46%)	0.000074094	2.196577860 Hartree
154	RY(5)H8 s(22.48%)p3.45(77.52%)	0.000015780	2.476094497 Hartree
155	RY(1)H9 s(81.79%)p0.22(18.21%)	0.000956049	1.844192844 Hartree
156	RY(2)H9 s(0.00%)p1.00(100.00%)	0.000518019	1.793779977 Hartree
157	RY(3)H9 s(95.24%)p0.05(4.76%)	0.000251736	1.494868962 Hartree
158	RY(4)H9 s(0.54%)p99.99(99.46%)	0.000074094	2.196577860 Hartree
159	RY(5)H9 s(22.48%)p3.45(77.52%)	0.000015780	2.476094497 Hartree

Natural Bond Orbitals

Display Range		- / 159
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	117	1.999994651	-14.360223569 Hartree
2	CR(1)C2	118	1.999982048	-10.186683642 Hartree
3	CR(1)N3	119	1.999994651	-14.360223569 Hartree
4	CR(1)C4	120	1.999985893	-10.207887692 Hartree
5	CR(1)C5	121	1.999985893	-10.207887692 Hartree
6	LP(1)C2	122	1.920176830	-0.236165710 Hartree
7	LP(1)N3	123	1.587442750	-0.264295990 Hartree
8	BD(1)N1-C2	124, 125	1.983805015	-0.696344521 Hartree
9	BD(2)N1-C2	126, 127	1.887816143	-0.328413799 Hartree
10	BD(1)N1-C5	128, 129	1.987720812	-0.701746028 Hartree
11	BD(1)N1-H9	130, 131	1.989619007	-0.636692706 Hartree
12	BD(1)C2-N3	132, 133	1.983805015	-0.696344521 Hartree
13	BD(1)N3-C4	134, 135	1.987720812	-0.701746028 Hartree
14	BD(1)N3-H8	136, 137	1.989619007	-0.636692706 Hartree
15	BD(1)C4-C5	138, 139	1.980204232	-0.629803420 Hartree
16	BD(2)C4-C5	140, 141	1.905859013	-0.285551473 Hartree
17	BD(1)C4-H7	142, 143	1.985251009	-0.526002969 Hartree
18	BD(1)C5-H6	144, 145	1.985251009	-0.526002969 Hartree
19	BD*(1)N1-C2		0.009962962	0.499821544 Hartree
20	BD*(2)N1-C2		0.340423486	0.010330641 Hartree
21	BD*(1)N1-C5		0.037111656	0.421083514 Hartree
22	BD*(1)N1-H9		0.017944105	0.410385398 Hartree
23	BD*(1)C2-N3		0.009962962	0.499821544 Hartree
24	BD*(1)N3-C4		0.037111656	0.421083514 Hartree
25	BD*(1)N3-H8		0.017944105	0.410385398 Hartree
26	BD*(1)C4-C5		0.009641584	0.593027943 Hartree
27	BD*(2)C4-C5		0.262584330	0.012757800 Hartree
28	BD*(1)C4-H7		0.011476413	0.410754407 Hartree
29	BD*(1)C5-H6		0.011476413	0.410754407 Hartree
30	RY(1)N1	146	0.003932889	1.260713980 Hartree
31	RY(2)N1	147	0.003155105	1.187032101 Hartree
32	RY(3)N1	148	0.002406531	0.472593895 Hartree
33	RY(4)N1	149	0.000673511	1.687824897 Hartree
34	RY(5)N1	150	0.000494977	1.987530708 Hartree
35	RY(6)N1	151	0.000315490	1.536529334 Hartree
36	RY(7)N1	152	0.000100432	2.368057491 Hartree
37	RY(8)N1	153	0.000054866	2.608127157 Hartree
38	RY(9)N1	154	0.000021964	3.972059256 Hartree
39	RY(10)N1	155	0.000002984	3.168402181 Hartree
40	RY(11)N1	156	0.000000000	0.811861066 Hartree
41	RY(12)N1	157	0.000000036	5.002769345 Hartree
42	RY(13)N1	158	0.000000000	7.212205373 Hartree
43	RY(14)N1	159	0.000000000	1.242219263 Hartree
44	RY(15)N1	160	0.000000000	4.843222019 Hartree
45	RY(16)N1	161	0.000000000	3.750133057 Hartree
46	RY(17)N1	162	0.000000000	4.443502452 Hartree
47	RY(18)N1	163	0.000000000	22.495735307 Hartree
48	RY(19)N1	164	0.000000000	6.520299386 Hartree
49	RY(20)N1	165	0.000000070	4.837349582 Hartree
50	RY(21)N1	166	0.000000335	4.641799791 Hartree
51	RY(22)N1	167	0.000001185	2.792707578 Hartree
52	RY(1)C2	168	0.003045663	1.559658503 Hartree
53	RY(2)C2	169	0.002438592	1.046488186 Hartree
54	RY(3)C2	170	0.001723829	0.663588154 Hartree
55	RY(4)C2	171	0.001009207	2.503186726 Hartree
56	RY(5)C2	172	0.000702500	3.078569507 Hartree
57	RY(6)C2	173	0.000434076	0.816051429 Hartree
58	RY(7)C2	174	0.000216380	1.785986028 Hartree
59	RY(8)C2	175	0.000049253	1.422992859 Hartree
60	RY(9)C2	176	0.000003279	3.370395346 Hartree
61	RY(10)C2	177	0.000001913	3.194706901 Hartree
62	RY(11)C2	178	0.000000076	2.240014517 Hartree
63	RY(12)C2	179	0.000000000	2.385045211 Hartree
64	RY(13)C2	180	0.000000000	4.155748930 Hartree
65	RY(14)C2	181	0.000000000	1.209170799 Hartree
66	RY(15)C2	182	0.000000000	6.983479036 Hartree
67	RY(16)C2	183	0.000000000	1.292823417 Hartree
68	RY(17)C2	184	0.000000000	3.071028450 Hartree
69	RY(18)C2	185	0.000000316	2.254198622 Hartree
70	RY(19)C2	186	0.000000380	2.108809593 Hartree
71	RY(20)C2	187	0.000000108	2.944407875 Hartree
72	RY(21)C2	188	0.000000000	0.632023674 Hartree
73	RY(22)C2	189	0.000000000	3.839084078 Hartree
74	RY(1)N3	190	0.003932889	1.260713980 Hartree
75	RY(2)N3	191	0.003155105	1.187032100 Hartree
76	RY(3)N3	192	0.002406476	0.472198723 Hartree
77	RY(4)N3	193	0.000645475	1.688290733 Hartree
78	RY(5)N3	194	0.000494977	1.987530708 Hartree
79	RY(6)N3	195	0.000315490	1.536529333 Hartree
80	RY(7)N3	196	0.000100432	2.368057493 Hartree
81	RY(8)N3	197	0.000054866	2.608127157 Hartree
82	RY(9)N3	198	0.000021964	3.972058824 Hartree
83	RY(10)N3	199	0.000002984	3.168402160 Hartree
84	RY(11)N3	200	0.000001185	2.792706338 Hartree
85	RY(12)N3	201	0.000000000	27.488059375 Hartree
86	RY(13)N3	202	0.000000000	0.925623657 Hartree
87	RY(14)N3	203	0.000000000	4.663799204 Hartree
88	RY(15)N3	204	0.000000000	1.137465527 Hartree
89	RY(16)N3	205	0.000000000	4.848103087 Hartree
90	RY(17)N3	206	0.000000000	3.736491569 Hartree
91	RY(18)N3	207	0.000000000	4.443254018 Hartree
92	RY(19)N3	208	0.000000070	4.837317757 Hartree
93	RY(20)N3	209	0.000000000	4.076568484 Hartree
94	RY(21)N3	210	0.000000335	4.641800428 Hartree
95	RY(22)N3	211	0.000000036	5.002615227 Hartree
96	RY(1)C4	212	0.004782621	1.483681172 Hartree
97	RY(2)C4	213	0.002269161	0.582688331 Hartree
98	RY(3)C4	214	0.001855157	0.957420460 Hartree
99	RY(4)C4	215	0.000993796	2.550995957 Hartree
100	RY(5)C4	216	0.000653324	1.864441717 Hartree
101	RY(6)C4	217	0.000353579	1.616235057 Hartree
102	RY(7)C4	218	0.000170880	2.804108356 Hartree
103	RY(8)C4	219	0.000110338	2.035212349 Hartree
104	RY(9)C4	220	0.000029157	2.307053060 Hartree
105	RY(10)C4	221	0.000002362	3.026018826 Hartree
106	RY(11)C4	222	0.000000000	2.453981957 Hartree
107	RY(12)C4	223	0.000000000	3.449234540 Hartree
108	RY(13)C4	224	0.000000032	3.150706692 Hartree
109	RY(14)C4	225	0.000000138	11.459165059 Hartree
110	RY(15)C4	226	0.000000000	2.470577677 Hartree
111	RY(16)C4	227	0.000000000	1.646205680 Hartree
112	RY(17)C4	228	0.000000000	2.379783346 Hartree
113	RY(18)C4	229	0.000000485	2.714866555 Hartree
114	RY(19)C4	230	0.000001329	2.503608603 Hartree
115	RY(20)C4	231	0.000000000	9.759960521 Hartree
116	RY(21)C4	232	0.000000000	0.829976614 Hartree
117	RY(22)C4	233	0.000000000	2.230038427 Hartree
118	RY(1)C5	234	0.004782621	1.483681172 Hartree
119	RY(2)C5	235	0.002269161	0.582688331 Hartree
120	RY(3)C5	236	0.001855157	0.957420459 Hartree
121	RY(4)C5	237	0.000993796	2.550995956 Hartree
122	RY(5)C5	238	0.000653324	1.864441717 Hartree
123	RY(6)C5	239	0.000353579	1.616235058 Hartree
124	RY(7)C5	240	0.000170880	2.804108356 Hartree
125	RY(8)C5	241	0.000110338	2.035212349 Hartree
126	RY(9)C5	242	0.000029157	2.307053125 Hartree
127	RY(10)C5	243	0.000002362	3.026018789 Hartree
128	RY(11)C5	244	0.000000000	2.453981957 Hartree
129	RY(12)C5	245	0.000000000	9.549668629 Hartree
130	RY(13)C5	246	0.000000032	3.150709425 Hartree
131	RY(14)C5	247	0.000000138	11.459146580 Hartree
132	RY(15)C5	248	0.000000000	2.470577677 Hartree
133	RY(16)C5	249	0.000000000	1.646205680 Hartree
134	RY(17)C5	250	0.000000000	2.379783346 Hartree
135	RY(18)C5	251	0.000000485	2.714864260 Hartree
136	RY(19)C5	252	0.000001329	2.503609484 Hartree
137	RY(20)C5	253	0.000000000	3.240041841 Hartree
138	RY(21)C5	254	0.000000000	0.829976615 Hartree
139	RY(22)C5	255	0.000000000	2.649540152 Hartree
140	RY(1)H6	256	0.000578511	1.208743949 Hartree
141	RY(2)H6	257	0.000217475	1.807694454 Hartree
142	RY(3)H6	258	0.000198655	2.145280734 Hartree
143	RY(4)H6	259	0.000048284	2.130030489 Hartree
144	RY(5)H6	260	0.000023195	2.135653055 Hartree
145	RY(1)H7	261	0.000578511	1.208743949 Hartree
146	RY(2)H7	262	0.000217475	1.807694454 Hartree
147	RY(3)H7	263	0.000198655	2.145280734 Hartree
148	RY(4)H7	264	0.000048284	2.130030489 Hartree
149	RY(5)H7	265	0.000023195	2.135653055 Hartree
150	RY(1)H8	266	0.000956049	1.844192844 Hartree
151	RY(2)H8	267	0.000518019	1.793779977 Hartree
152	RY(3)H8	268	0.000251736	1.494868962 Hartree
153	RY(4)H8	269	0.000074094	2.196577860 Hartree
154	RY(5)H8	270	0.000015780	2.476094497 Hartree
155	RY(1)H9	271	0.000956049	1.844192844 Hartree
156	RY(2)H9	272	0.000518019	1.793779977 Hartree
157	RY(3)H9	273	0.000251736	1.494868962 Hartree
158	RY(4)H9	274	0.000074094	2.196577860 Hartree
159	RY(5)H9	275	0.000015780	2.476094497 Hartree

Quote

MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.

WebMO Job Summary

125037: Singlet imidazolin-2-ylidene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote