WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H9N3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-360.190300047 Hartree
Dipole Moment	4.1931 Debye
Server	batch (294448)
CPU time	130.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.339995
2	C	-0.140974
3	N	-0.704090
4	H	0.291650
5	H	0.287439
6	H	0.137797
7	H	0.165153
8	C	0.235367
9	C	-0.018795
10	N	-0.554786
11	C	0.213145
12	N	-0.470053
13	H	0.153085
14	H	0.332969
15	H	0.147240
16	H	0.142243
17	H	0.122605

Molecular Orbitals

Display Range		- / 138
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.39040 Hartree
2	-	2	-14.30493 Hartree
3	-	2	-14.30273 Hartree
4	-	2	-10.23627 Hartree
5	-	2	-10.20925 Hartree
6	-	2	-10.19720 Hartree
7	-	2	-10.19400 Hartree
8	-	2	-10.17716 Hartree
9	-	2	-1.00765 Hartree
10	-	2	-0.87143 Hartree
11	-	2	-0.86322 Hartree
12	-	2	-0.76269 Hartree
13	-	2	-0.70600 Hartree
14	-	2	-0.61513 Hartree
15	-	2	-0.60841 Hartree
16	-	2	-0.56620 Hartree
17	-	2	-0.53887 Hartree
18	-	2	-0.48752 Hartree
19	-	2	-0.44787 Hartree
20	-	2	-0.43586 Hartree
21	-	2	-0.43247 Hartree
22	-	2	-0.41293 Hartree
23	-	2	-0.39247 Hartree
24	-	2	-0.38756 Hartree
25	-	2	-0.35448 Hartree
26	-	2	-0.33050 Hartree
27	-	2	-0.27296 Hartree
28	-	2	-0.26327 Hartree
29	-	2	-0.23262 Hartree
30	-	2	-0.21142 Hartree
31	-	0	0.03369 Hartree
32	-	0	0.06861 Hartree
33	-	0	0.07314 Hartree
34	-	0	0.09183 Hartree
35	-	0	0.12700 Hartree
36	-	0	0.13978 Hartree
37	-	0	0.14859 Hartree
38	-	0	0.15621 Hartree
39	-	0	0.16645 Hartree
40	-	0	0.19077 Hartree
41	-	0	0.19935 Hartree
42	-	0	0.23162 Hartree
43	-	0	0.25346 Hartree
44	-	0	0.26755 Hartree
45	-	0	0.27090 Hartree
46	-	0	0.28088 Hartree
47	-	0	0.32628 Hartree
48	-	0	0.38877 Hartree
49	-	0	0.45535 Hartree
50	-	0	0.52042 Hartree
51	-	0	0.53385 Hartree
52	-	0	0.54879 Hartree
53	-	0	0.56113 Hartree
54	-	0	0.57479 Hartree
55	-	0	0.57744 Hartree
56	-	0	0.60616 Hartree
57	-	0	0.61873 Hartree
58	-	0	0.62244 Hartree
59	-	0	0.65358 Hartree
60	-	0	0.67751 Hartree
61	-	0	0.70038 Hartree
62	-	0	0.72843 Hartree
63	-	0	0.74507 Hartree
64	-	0	0.75377 Hartree
65	-	0	0.77170 Hartree
66	-	0	0.78861 Hartree
67	-	0	0.80687 Hartree
68	-	0	0.82105 Hartree
69	-	0	0.83120 Hartree
70	-	0	0.85486 Hartree
71	-	0	0.87181 Hartree
72	-	0	0.88137 Hartree
73	-	0	0.90437 Hartree
74	-	0	0.91321 Hartree
75	-	0	0.93048 Hartree
76	-	0	0.93474 Hartree
77	-	0	0.93977 Hartree
78	-	0	0.96410 Hartree
79	-	0	0.98928 Hartree
80	-	0	1.02141 Hartree
81	-	0	1.05259 Hartree
82	-	0	1.16084 Hartree
83	-	0	1.17165 Hartree
84	-	0	1.24967 Hartree
85	-	0	1.28500 Hartree
86	-	0	1.34852 Hartree
87	-	0	1.36232 Hartree
88	-	0	1.37333 Hartree
89	-	0	1.39243 Hartree
90	-	0	1.43465 Hartree
91	-	0	1.46180 Hartree
92	-	0	1.48317 Hartree
93	-	0	1.54729 Hartree
94	-	0	1.56060 Hartree
95	-	0	1.59515 Hartree
96	-	0	1.64626 Hartree
97	-	0	1.72412 Hartree
98	-	0	1.79254 Hartree
99	-	0	1.85810 Hartree
100	-	0	1.87369 Hartree
101	-	0	1.92777 Hartree
102	-	0	1.95300 Hartree
103	-	0	1.97786 Hartree
104	-	0	2.01995 Hartree
105	-	0	2.03261 Hartree
106	-	0	2.06844 Hartree
107	-	0	2.07653 Hartree
108	-	0	2.08476 Hartree
109	-	0	2.17836 Hartree
110	-	0	2.20572 Hartree
111	-	0	2.23170 Hartree
112	-	0	2.26547 Hartree
113	-	0	2.28713 Hartree
114	-	0	2.31860 Hartree
115	-	0	2.32710 Hartree
116	-	0	2.36862 Hartree
117	-	0	2.38816 Hartree
118	-	0	2.43513 Hartree
119	-	0	2.48658 Hartree
120	-	0	2.53826 Hartree
121	-	0	2.59496 Hartree
122	-	0	2.60186 Hartree
123	-	0	2.61937 Hartree
124	-	0	2.69578 Hartree
125	-	0	2.73535 Hartree
126	-	0	2.77028 Hartree
127	-	0	2.81298 Hartree
128	-	0	3.01284 Hartree
129	-	0	3.05398 Hartree
130	-	0	3.12630 Hartree
131	-	0	3.79609 Hartree
132	-	0	3.89106 Hartree
133	-	0	4.05444 Hartree
134	-	0	4.14327 Hartree
135	-	0	4.22298 Hartree
136	-	0	4.27185 Hartree
137	-	0	4.44113 Hartree
138	-	0	4.55719 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.50387
2	C	-0.25324
3	N	-0.89156
4	H	0.36959
5	H	0.36650
6	H	0.22197
7	H	0.23700
8	C	0.09813
9	C	-0.10599
10	N	-0.57401
11	C	0.17755
12	N	-0.50340
13	H	0.22106
14	H	0.43332
15	H	0.23498
16	H	0.24214
17	H	0.22984

Natural Atomic Orbitals

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994087	-10.177121146 Hartree
2	C1 Val(2s)	1.047216267	-0.146365295 Hartree
3	C1 Ryd(3s)	0.000965739	1.464053993 Hartree
4	C1 Ryd(4s)	0.000034153	4.360976601 Hartree
5	C1 Val(2p)	1.055756274	-0.035464037 Hartree
6	C1 Ryd(3p)	0.001890425	0.627371616 Hartree
7	C1 Val(2p)	1.219567332	-0.070492200 Hartree
8	C1 Ryd(3p)	0.004751167	0.893486131 Hartree
9	C1 Val(2p)	1.168554824	-0.061314702 Hartree
10	C1 Ryd(3p)	0.001066254	0.682183643 Hartree
11	C1 Ryd(3d)	0.000303972	2.059481219 Hartree
12	C1 Ryd(3d)	0.000697829	2.108865654 Hartree
13	C1 Ryd(3d)	0.000776219	2.047842954 Hartree
14	C1 Ryd(3d)	0.001280006	2.286995462 Hartree
15	C1 Ryd(3d)	0.001018951	2.119920862 Hartree
16	C2 Cor(1s)	1.999994568	-10.193958943 Hartree
17	C2 Val(2s)	1.027648820	-0.149238697 Hartree
18	C2 Ryd(3s)	0.001634261	1.303557508 Hartree
19	C2 Ryd(4s)	0.000058855	4.322636490 Hartree
20	C2 Val(2p)	0.866891799	-0.013133427 Hartree
21	C2 Ryd(3p)	0.004389376	0.693124960 Hartree
22	C2 Val(2p)	1.221360612	-0.065055487 Hartree
23	C2 Ryd(3p)	0.002631384	0.758499951 Hartree
24	C2 Val(2p)	1.121640862	-0.049206213 Hartree
25	C2 Ryd(3p)	0.001333845	0.668933660 Hartree
26	C2 Ryd(3d)	0.000726374	1.994968029 Hartree
27	C2 Ryd(3d)	0.001210086	2.112815246 Hartree
28	C2 Ryd(3d)	0.000884229	2.056677690 Hartree
29	C2 Ryd(3d)	0.001689728	2.275367565 Hartree
30	C2 Ryd(3d)	0.001140677	2.106298251 Hartree
31	N3 Cor(1s)	1.999998449	-14.302699678 Hartree
32	N3 Val(2s)	1.437713767	-0.437612045 Hartree
33	N3 Ryd(3s)	0.000290679	1.553733985 Hartree
34	N3 Ryd(4s)	0.000018627	3.673006554 Hartree
35	N3 Val(2p)	1.393362870	-0.155212756 Hartree
36	N3 Ryd(3p)	0.003409950	0.808611893 Hartree
37	N3 Val(2p)	1.420204921	-0.163292619 Hartree
38	N3 Ryd(3p)	0.002205003	0.925227220 Hartree
39	N3 Val(2p)	1.623144254	-0.181772074 Hartree
40	N3 Ryd(3p)	0.003727616	0.878854788 Hartree
41	N3 Ryd(3d)	0.000425181	1.937235883 Hartree
42	N3 Ryd(3d)	0.001187309	1.967925633 Hartree
43	N3 Ryd(3d)	0.001758497	2.032100172 Hartree
44	N3 Ryd(3d)	0.001903080	2.332856418 Hartree
45	N3 Ryd(3d)	0.002212132	2.105715666 Hartree
46	H4 Val(1s)	0.628590171	0.152715959 Hartree
47	H4 Ryd(2s)	0.001815655	0.654575259 Hartree
48	H5 Val(1s)	0.631653589	0.149612582 Hartree
49	H5 Ryd(2s)	0.001846912	0.654416095 Hartree
50	H6 Val(1s)	0.776287464	0.112374577 Hartree
51	H6 Ryd(2s)	0.001739407	0.663717507 Hartree
52	H7 Val(1s)	0.761257113	0.127863048 Hartree
53	H7 Ryd(2s)	0.001745871	0.685526509 Hartree
54	C8 Cor(1s)	1.999996384	-10.197172212 Hartree
55	C8 Val(2s)	0.863589793	-0.055608727 Hartree
56	C8 Ryd(3s)	0.002325834	1.029288986 Hartree
57	C8 Ryd(4s)	0.000115629	4.263934049 Hartree
58	C8 Val(2p)	1.044481342	0.008602983 Hartree
59	C8 Ryd(3p)	0.005399457	1.118414971 Hartree
60	C8 Val(2p)	0.919663288	0.022606450 Hartree
61	C8 Ryd(3p)	0.007632642	0.880453059 Hartree
62	C8 Val(2p)	1.050405216	-0.080951932 Hartree
63	C8 Ryd(3p)	0.003177530	0.728361190 Hartree
64	C8 Ryd(3d)	0.001300606	2.455259635 Hartree
65	C8 Ryd(3d)	0.000816173	2.061608057 Hartree
66	C8 Ryd(3d)	0.000995562	2.034980496 Hartree
67	C8 Ryd(3d)	0.001309552	2.427044890 Hartree
68	C8 Ryd(3d)	0.000659068	2.244762702 Hartree
69	C9 Cor(1s)	1.999996079	-10.209216126 Hartree
70	C9 Val(2s)	0.945795722	-0.098252668 Hartree
71	C9 Ryd(3s)	0.001326379	0.929067307 Hartree
72	C9 Ryd(4s)	0.000095375	4.146449811 Hartree
73	C9 Val(2p)	0.883037136	-0.003502824 Hartree
74	C9 Ryd(3p)	0.005117488	0.600427782 Hartree
75	C9 Val(2p)	1.160843877	-0.028149671 Hartree
76	C9 Ryd(3p)	0.003375444	1.019302272 Hartree
77	C9 Val(2p)	1.099099365	-0.106508179 Hartree
78	C9 Ryd(3p)	0.002638857	0.597545830 Hartree
79	C9 Ryd(3d)	0.001047407	2.357360122 Hartree
80	C9 Ryd(3d)	0.000867913	2.027487661 Hartree
81	C9 Ryd(3d)	0.000646860	1.919764027 Hartree
82	C9 Ryd(3d)	0.001282426	2.315616548 Hartree
83	C9 Ryd(3d)	0.000818177	2.212951100 Hartree
84	N10 Cor(1s)	1.999999779	-14.390346608 Hartree
85	N10 Val(2s)	1.267424438	-0.436528702 Hartree
86	N10 Ryd(3s)	0.000456636	1.500556795 Hartree
87	N10 Ryd(4s)	0.000042646	3.770921244 Hartree
88	N10 Val(2p)	1.396536744	-0.241346109 Hartree
89	N10 Ryd(3p)	0.002302972	1.277188828 Hartree
90	N10 Val(2p)	1.325793733	-0.223246813 Hartree
91	N10 Ryd(3p)	0.002180280	1.003374988 Hartree
92	N10 Val(2p)	1.573018784	-0.259863700 Hartree
93	N10 Ryd(3p)	0.001298410	0.790709062 Hartree
94	N10 Ryd(3d)	0.000991022	2.311633880 Hartree
95	N10 Ryd(3d)	0.000820180	1.881626780 Hartree
96	N10 Ryd(3d)	0.000897118	1.895750791 Hartree
97	N10 Ryd(3d)	0.001087800	2.327759170 Hartree
98	N10 Ryd(3d)	0.001161616	2.115332981 Hartree
99	C11 Cor(1s)	1.999996713	-10.236241439 Hartree
100	C11 Val(2s)	0.902130301	-0.102617538 Hartree
101	C11 Ryd(3s)	0.002312450	0.914332512 Hartree
102	C11 Ryd(4s)	0.000161271	3.946726203 Hartree
103	C11 Val(2p)	0.982660035	-0.001290014 Hartree
104	C11 Ryd(3p)	0.008221722	0.766026012 Hartree
105	C11 Val(2p)	0.909707598	0.007174452 Hartree
106	C11 Ryd(3p)	0.006805355	0.752795755 Hartree
107	C11 Val(2p)	0.999942421	-0.107175296 Hartree
108	C11 Ryd(3p)	0.003630109	0.575647404 Hartree
109	C11 Ryd(3d)	0.002361392	2.377801053 Hartree
110	C11 Ryd(3d)	0.001171217	2.058168180 Hartree
111	C11 Ryd(3d)	0.001022429	1.954627513 Hartree
112	C11 Ryd(3d)	0.001425395	2.372014037 Hartree
113	C11 Ryd(3d)	0.000904587	2.220560961 Hartree
114	N12 Cor(1s)	1.999998270	-14.304899626 Hartree
115	N12 Val(2s)	1.410199947	-0.365186493 Hartree
116	N12 Ryd(3s)	0.000607510	1.803028016 Hartree
117	N12 Ryd(4s)	0.000008507	3.850615413 Hartree
118	N12 Val(2p)	1.295797637	-0.116731364 Hartree
119	N12 Ryd(3p)	0.003072302	1.043692504 Hartree
120	N12 Val(2p)	1.529905044	-0.155102203 Hartree
121	N12 Ryd(3p)	0.003902278	0.904653517 Hartree
122	N12 Val(2p)	1.248445829	-0.148803018 Hartree
123	N12 Ryd(3p)	0.000614949	0.855935324 Hartree
124	N12 Ryd(3d)	0.002387369	2.260487203 Hartree
125	N12 Ryd(3d)	0.001514271	2.025219585 Hartree
126	N12 Ryd(3d)	0.002143084	1.925619458 Hartree
127	N12 Ryd(3d)	0.002661746	2.430451619 Hartree
128	N12 Ryd(3d)	0.002139106	2.151804660 Hartree
129	H13 Val(1s)	0.778318281	0.089573357 Hartree
130	H13 Ryd(2s)	0.000623225	0.545276283 Hartree
131	H14 Val(1s)	0.565027495	0.136401018 Hartree
132	H14 Ryd(2s)	0.001656717	0.519238544 Hartree
133	H15 Val(1s)	0.764462330	0.097206097 Hartree
134	H15 Ryd(2s)	0.000560108	0.536116481 Hartree
135	H16 Val(1s)	0.755626436	0.106986173 Hartree
136	H16 Ryd(2s)	0.002238058	0.683528268 Hartree
137	H17 Val(1s)	0.768552838	0.096721534 Hartree
138	H17 Ryd(2s)	0.001607442	0.677257809 Hartree

Natural Hybrid Orbitals

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994087	-10.177121146 Hartree
2	CR(1)C2 s(100.00%)	1.999994568	-10.193958943 Hartree
3	CR(1)N3 s(100.00%)	1.999998449	-14.302699678 Hartree
4	CR(1)C8 s(100.00%)	1.999996384	-10.197172212 Hartree
5	CR(1)C9 s(100.00%)	1.999996079	-10.209216126 Hartree
6	CR(1)N10 s(100.00%)	1.999999779	-14.390346608 Hartree
7	CR(1)C11 s(100.00%)	1.999996713	-10.236241439 Hartree
8	CR(1)N12 s(100.00%)	1.999998270	-14.304899626 Hartree
9	LP(1)N3 s(21.35%)p3.68(78.56%)d0.00(0.10%)	1.957600324	-0.261864647 Hartree
10	LP(1)N10 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.585469844	-0.260941349 Hartree
11	LP(1)N12 s(34.06%)p1.93(65.81%)d0.00(0.13%)	1.923827505	-0.292776314 Hartree
12	BD(1)C1(C2) 1s(27.04%)p2.70(72.92%)d0.00(0.04%)	1.040721971	-0.059860560 Hartree
13	BD(1)C2(C1) 2s(28.18%)p2.55(71.77%)d0.00(0.06%)	0.975915025	-0.047536113 Hartree
14	BD(1)C1(C8) 1s(28.03%)p2.57(71.91%)d0.00(0.06%)	0.996420005	-0.031035560 Hartree
15	BD(1)C8(C1) 8s(35.60%)p1.81(64.36%)d0.00(0.04%)	1.007915235	-0.041742162 Hartree
16	BD(1)C1(H16) 1s(22.46%)p3.45(77.45%)d0.00(0.08%)	1.235468260	-0.102575878 Hartree
17	BD(1)H16(C1) 16s(100.00%)	0.755616447	0.109109859 Hartree
18	BD(1)C1(H17) 1s(22.49%)p3.44(77.43%)d0.00(0.08%)	1.222865948	-0.101811705 Hartree
19	BD(1)H17(C1) 17s(100.00%)	0.768550334	0.097759729 Hartree
20	BD(1)C2(N3) 2s(24.08%)p3.15(75.80%)d0.00(0.11%)	0.810895167	-0.014836870 Hartree
21	BD(1)N3(C2) 3s(32.01%)p2.12(67.88%)d0.00(0.10%)	1.191914009	-0.205800682 Hartree
22	BD(1)C2(H6) 2s(23.72%)p3.21(76.18%)d0.00(0.09%)	1.222270110	-0.095866671 Hartree
23	BD(1)H6(C2) 6s(100.00%)	0.776277833	0.114420636 Hartree
24	BD(1)C2(H7) 2s(24.07%)p3.15(75.84%)d0.00(0.09%)	1.235642032	-0.094829723 Hartree
25	BD(1)H7(C2) 7s(100.00%)	0.761247288	0.129975021 Hartree
26	BD(1)N3(H4) 3s(23.33%)p3.28(76.52%)d0.01(0.15%)	1.370501582	-0.231936623 Hartree
27	BD(1)H4(N3) 4s(100.00%)	0.628581889	0.155058613 Hartree
28	BD(1)N3(H5) 3s(23.24%)p3.30(76.62%)d0.01(0.15%)	1.368033562	-0.231545238 Hartree
29	BD(1)H5(N3) 5s(100.00%)	0.631645133	0.151972035 Hartree
30	BD(1)C8(C9) 8s(35.84%)p1.79(64.09%)d0.00(0.06%)	0.997214426	0.008566863 Hartree
31	BD(1)C9(C8) 9s(38.41%)p1.60(61.52%)d0.00(0.07%)	1.011445702	0.009050659 Hartree
32	BD(2)C8(C9) 8s(0.01%)p1.00(99.92%)d0.00(0.07%)	1.050588370	-0.088298631 Hartree
33	BD(2)C9(C8) 9s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.110823375	-0.115787886 Hartree
34	BD(1)C8(N12) 8s(28.48%)p2.51(71.42%)d0.00(0.10%)	0.828347135	0.028339651 Hartree
35	BD(1)N12(C8) 12s(31.68%)p2.15(68.14%)d0.01(0.18%)	1.168036843	-0.167078834 Hartree
36	BD(1)C9(N10) 9s(26.66%)p2.75(73.20%)d0.01(0.14%)	0.740215168	0.032025201 Hartree
37	BD(1)N10(C9) 10s(34.90%)p1.86(65.02%)d0.00(0.07%)	1.258401717	-0.269096274 Hartree
38	BD(1)C9(H15) 9s(34.87%)p1.87(65.06%)d0.00(0.07%)	1.234761195	-0.134797894 Hartree
39	BD(1)H15(C9) 15s(100.00%)	0.764459186	0.098286552 Hartree
40	BD(1)N10(C11) 10s(35.19%)p1.84(64.73%)d0.00(0.08%)	1.281077550	-0.274442151 Hartree
41	BD(1)C11(N10) 11s(29.92%)p2.34(69.93%)d0.00(0.14%)	0.745259667	0.033419649 Hartree
42	BD(1)N10(H14) 10s(29.72%)p2.36(70.21%)d0.00(0.07%)	1.443397158	-0.348493300 Hartree
43	BD(1)H14(N10) 14s(100.00%)	0.565005084	0.140393780 Hartree
44	BD(1)C11(N12) 11s(34.77%)p1.87(65.12%)d0.00(0.11%)	0.821357006	0.057499911 Hartree
45	BD(1)N12(C11) 12s(34.22%)p1.92(65.56%)d0.01(0.22%)	1.170998348	-0.166523208 Hartree
46	BD(2)C11(N12) 11s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.011300179	-0.117591719 Hartree
47	BD(2)N12(C11) 12s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.235368051	-0.148863961 Hartree
48	BD(1)C11(H13) 11s(35.32%)p1.83(64.61%)d0.00(0.08%)	1.227349240	-0.136361968 Hartree
49	BD(1)H13(C11) 13s(100.00%)	0.778312175	0.091067829 Hartree
50	RY(1)C1 s(0.05%)p99.99(95.91%)d81.50(4.04%)	0.004719091	1.038522883 Hartree
51	RY(2)C1 s(1.00%)p94.70(94.24%)d4.79(4.77%)	0.001910646	0.721324051 Hartree
52	RY(3)C1 s(62.14%)p0.06(3.74%)d0.55(34.12%)	0.000821638	1.611023594 Hartree
53	RY(4)C1 s(1.39%)p42.90(59.83%)d27.80(38.77%)	0.000404229	1.236012861 Hartree
54	RY(5)C1 s(19.85%)p0.17(3.47%)d3.86(76.68%)	0.000260087	1.987825128 Hartree
55	RY(6)C1 s(5.99%)p2.31(13.87%)d13.38(80.14%)	0.000168444	1.859848351 Hartree
56	RY(7)C1 s(8.38%)p2.95(24.71%)d7.99(66.91%)	0.000076945	1.911457587 Hartree
57	RY(8)C1 s(81.40%)p0.01(1.09%)d0.22(17.51%)	0.000023870	3.786629292 Hartree
58	RY(9)C1 s(2.31%)p0.90(2.08%)d41.31(95.61%)	0.000011546	2.100821347 Hartree
59	RY(10)C1 s(17.47%)p0.08(1.35%)d4.65(81.18%)	0.000006731	2.379360510 Hartree
60	RY(1)C2 s(1.06%)p75.28(79.75%)d18.12(19.19%)	0.003441335	0.969321999 Hartree
61	RY(2)C2 s(0.01%)p1.00(83.80%)d0.19(16.20%)	0.002780740	1.114797085 Hartree
62	RY(3)C2 s(15.90%)p3.00(47.63%)d2.29(36.47%)	0.001063561	1.309999218 Hartree
63	RY(4)C2 s(7.97%)p3.57(28.47%)d7.98(63.56%)	0.000628299	1.728572381 Hartree
64	RY(5)C2 s(1.21%)p1.52(1.84%)d80.40(96.96%)	0.000303449	1.880928146 Hartree
65	RY(6)C2 s(56.19%)p0.66(37.16%)d0.12(6.65%)	0.000207940	1.193711803 Hartree
66	RY(7)C2 s(32.91%)p0.19(6.39%)d1.84(60.69%)	0.000083405	2.579899503 Hartree
67	RY(8)C2 s(38.53%)p0.20(7.63%)d1.40(53.83%)	0.000007710	2.611889266 Hartree
68	RY(9)C2 s(43.35%)p0.11(4.67%)d1.20(51.98%)	0.000001864	2.893930435 Hartree
69	RY(10)C2 s(2.83%)p1.08(3.06%)d33.27(94.11%)	0.000000271	1.986265067 Hartree
70	RY(1)N3 s(3.28%)p27.59(90.52%)d1.89(6.20%)	0.002268728	0.873431993 Hartree
71	RY(2)N3 s(0.01%)p99.99(77.33%)d99.99(22.66%)	0.000987724	1.280938152 Hartree
72	RY(3)N3 s(85.93%)p0.07(6.25%)d0.09(7.82%)	0.000203416	1.618771944 Hartree
73	RY(4)N3 s(9.45%)p8.53(80.63%)d1.05(9.92%)	0.000042124	1.155053976 Hartree
74	RY(5)N3 s(0.10%)p99.99(12.96%)d99.99(86.93%)	0.000008256	1.818308354 Hartree
75	RY(6)N3 s(2.95%)p2.23(6.56%)d30.71(90.49%)	0.000003111	1.969416121 Hartree
76	RY(7)N3 s(29.19%)p0.05(1.35%)d2.38(69.46%)	0.000000035	2.499335953 Hartree
77	RY(8)N3 s(3.40%)p2.82(9.60%)d25.55(86.99%)	0.000000210	2.081792477 Hartree
78	RY(9)N3 s(25.29%)p0.03(0.83%)d2.92(73.88%)	0.000000617	2.545006976 Hartree
79	RY(10)N3 s(40.47%)p0.36(14.39%)d1.12(45.14%)	0.000000185	2.366469965 Hartree
80	RY(1)H4 s(100.00%)	0.001823937	0.652232605 Hartree
81	RY(1)H5 s(100.00%)	0.001855368	0.652056642 Hartree
82	RY(1)H6 s(100.00%)	0.001749038	0.661671447 Hartree
83	RY(1)H7 s(100.00%)	0.001755696	0.683414537 Hartree
84	RY(1)C8 s(20.34%)p3.24(65.97%)d0.67(13.68%)	0.006519144	1.138375451 Hartree
85	RY(2)C8 s(4.46%)p20.93(93.29%)d0.50(2.25%)	0.005338771	1.088208690 Hartree
86	RY(3)C8 s(4.95%)p17.76(87.95%)d1.43(7.10%)	0.003103837	0.837006604 Hartree
87	RY(4)C8 s(1.48%)p0.51(0.76%)d66.17(97.76%)	0.001089343	1.976913750 Hartree
88	RY(5)C8 s(33.74%)p0.86(29.04%)d1.10(37.22%)	0.000944446	1.552294763 Hartree
89	RY(6)C8 s(38.36%)p0.05(1.75%)d1.56(59.89%)	0.000350241	2.005948669 Hartree
90	RY(7)C8 s(1.05%)p7.74(8.11%)d86.67(90.84%)	0.000255447	1.880277854 Hartree
91	RY(8)C8 s(5.06%)p2.44(12.34%)d16.31(82.60%)	0.000145869	2.330862328 Hartree
92	RY(9)C8 s(90.52%)p0.01(0.46%)d0.10(9.02%)	0.000053921	4.082771267 Hartree
93	RY(10)C8 s(0.12%)p4.57(0.53%)d99.99(99.35%)	0.000005507	2.339231713 Hartree
94	RY(1)C9 s(3.14%)p26.50(83.30%)d4.31(13.56%)	0.003771522	1.169621840 Hartree
95	RY(2)C9 s(0.18%)p99.99(69.75%)d99.99(30.07%)	0.002213754	0.985027179 Hartree
96	RY(3)C9 s(2.99%)p31.41(94.00%)d1.01(3.01%)	0.001320643	0.787609593 Hartree
97	RY(4)C9 s(80.73%)p0.10(8.01%)d0.14(11.27%)	0.000619346	1.002986848 Hartree
98	RY(5)C9 s(5.19%)p4.10(21.26%)d14.17(73.55%)	0.000573872	1.588990989 Hartree
99	RY(6)C9 s(7.45%)p0.10(0.76%)d12.33(91.79%)	0.000166466	2.320780425 Hartree
100	RY(7)C9 s(26.94%)p0.25(6.84%)d2.46(66.22%)	0.000050009	2.673613408 Hartree
101	RY(8)C9 s(59.14%)p0.09(5.25%)d0.60(35.60%)	0.000023206	3.166470632 Hartree
102	RY(9)C9 s(0.63%)p15.90(10.08%)d99.99(89.28%)	0.000006856	1.803314821 Hartree
103	RY(10)C9 s(13.67%)p0.07(1.02%)d6.24(85.31%)	0.000001310	2.600653302 Hartree
104	RY(1)N10 s(0.55%)p99.99(76.16%)d42.30(23.29%)	0.001814919	1.730462102 Hartree
105	RY(2)N10 s(0.00%)p1.00(65.25%)d0.53(34.75%)	0.001427859	1.075657643 Hartree
106	RY(3)N10 s(19.32%)p4.02(77.70%)d0.15(2.99%)	0.001000697	1.043188406 Hartree
107	RY(4)N10 s(0.04%)p99.99(15.91%)d99.99(84.05%)	0.000817816	1.666988117 Hartree
108	RY(5)N10 s(41.34%)p0.63(26.15%)d0.79(32.51%)	0.000514976	1.488720208 Hartree
109	RY(6)N10 s(10.08%)p0.55(5.56%)d8.37(84.37%)	0.000053503	2.274713169 Hartree
110	RY(7)N10 s(95.04%)p0.00(0.23%)d0.05(4.73%)	0.000017394	3.791821151 Hartree
111	RY(8)N10 s(32.48%)p0.42(13.53%)d1.66(53.99%)	0.000015164	1.953504884 Hartree
112	RY(9)N10 s(1.32%)p0.64(0.84%)d74.03(97.84%)	0.000003166	2.211310746 Hartree
113	RY(10)N10 s(0.02%)p99.99(18.74%)d99.99(81.24%)	0.000000615	1.630475841 Hartree
114	RY(1)C11 s(5.98%)p12.65(75.66%)d3.07(18.36%)	0.008088363	1.023491608 Hartree
115	RY(2)C11 s(4.18%)p21.17(88.47%)d1.76(7.35%)	0.003645996	0.928952616 Hartree
116	RY(3)C11 s(0.01%)p99.99(78.38%)d99.99(21.60%)	0.002314034	0.845575221 Hartree
117	RY(4)C11 s(0.00%)p1.00(10.67%)d8.37(89.33%)	0.001838843	1.865456182 Hartree
118	RY(5)C11 s(70.55%)p0.17(11.72%)d0.25(17.73%)	0.000780846	1.081276306 Hartree
119	RY(6)C11 s(17.94%)p0.36(6.41%)d4.22(75.65%)	0.000391086	2.035709124 Hartree
120	RY(7)C11 s(70.93%)p0.07(5.22%)d0.34(23.85%)	0.000110670	3.427156050 Hartree
121	RY(8)C11 s(22.95%)p0.49(11.17%)d2.87(65.88%)	0.000018587	2.435896907 Hartree
122	RY(9)C11 s(2.04%)p4.57(9.32%)d43.48(88.64%)	0.000000537	1.927596039 Hartree
123	RY(10)C11 s(5.42%)p0.63(3.41%)d16.84(91.17%)	0.000001229	2.326715307 Hartree
124	RY(1)N12 s(1.73%)p54.45(94.11%)d2.41(4.16%)	0.002800643	0.870803981 Hartree
125	RY(2)N12 s(0.18%)p99.99(99.22%)d3.26(0.60%)	0.001316103	1.084866100 Hartree
126	RY(3)N12 s(0.01%)p99.99(8.78%)d99.99(91.20%)	0.000479985	1.823407519 Hartree
127	RY(4)N12 s(0.53%)p99.99(78.83%)d39.13(20.64%)	0.000388543	1.036447134 Hartree
128	RY(5)N12 s(53.39%)p0.04(2.32%)d0.83(44.29%)	0.000127285	1.997733561 Hartree
129	RY(6)N12 s(18.41%)p0.11(2.07%)d4.32(79.52%)	0.000027634	2.184298455 Hartree
130	RY(7)N12 s(19.27%)p0.15(2.91%)d4.04(77.82%)	0.000018253	2.229391796 Hartree
131	RY(8)N12 s(17.24%)p0.58(9.96%)d4.22(72.79%)	0.000007196	2.210803973 Hartree
132	RY(9)N12 s(55.51%)p0.02(1.18%)d0.78(43.32%)	0.000002559	2.988486372 Hartree
133	RY(10)N12 s(33.77%)p0.04(1.37%)d1.92(64.87%)	0.000000631	2.814687647 Hartree
134	RY(1)H13 s(100.00%)	0.000629331	0.543781811 Hartree
135	RY(1)H14 s(100.00%)	0.001679128	0.515245782 Hartree
136	RY(1)H15 s(100.00%)	0.000563251	0.535036026 Hartree
137	RY(1)H16 s(100.00%)	0.002248047	0.681404582 Hartree
138	RY(1)H17 s(100.00%)	0.001609946	0.676219614 Hartree

Natural Bond Orbitals

Display Range		- / 138
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	348	1.999994087	-10.177121146 Hartree
2	CR(1)C2	349	1.999994568	-10.193958943 Hartree
3	CR(1)N3	350	1.999998449	-14.302699678 Hartree
4	CR(1)C8	351	1.999996384	-10.197172212 Hartree
5	CR(1)C9	352	1.999996079	-10.209216126 Hartree
6	CR(1)N10	353	1.999999779	-14.390346608 Hartree
7	CR(1)C11	354	1.999996713	-10.236241439 Hartree
8	CR(1)N12	355	1.999998270	-14.304899626 Hartree
9	LP(1)N3	356	1.957600324	-0.261864647 Hartree
10	LP(1)N10	357	1.585469844	-0.260941349 Hartree
11	LP(1)N12	358	1.923827505	-0.292776314 Hartree
12	BD(1)C1-C2	359, 360	1.980771391	-0.496941710 Hartree
13	BD(1)C1-C8	361, 362	1.979550699	-0.531610308 Hartree
14	BD(1)C1-H16	363, 364	1.974913787	-0.448350659 Hartree
15	BD(1)C1-H17	365, 366	1.980167305	-0.453911748 Hartree
16	BD(1)C2-N3	367, 368	1.994335002	-0.602932264 Hartree
17	BD(1)C2-H6	369, 370	1.981458756	-0.450243800 Hartree
18	BD(1)C2-H7	371, 372	1.980645367	-0.447877118 Hartree
19	BD(1)N3-H4	373, 374	1.990677140	-0.553269447 Hartree
20	BD(1)N3-H5	375, 376	1.991096184	-0.553786840 Hartree
21	BD(1)C8-C9	377, 378	1.983075233	-0.592473057 Hartree
22	BD(2)C8-C9	379, 380	1.850173298	-0.251218772 Hartree
23	BD(1)C8-N12	381, 382	1.975479815	-0.635513218 Hartree
24	BD(1)C9-N10	383, 384	1.985568261	-0.690468820 Hartree
25	BD(1)C9-H15	385, 386	1.986257503	-0.514049181 Hartree
26	BD(1)N10-C11	387, 388	1.991358447	-0.710747020 Hartree
27	BD(1)N10-H14	389, 390	1.991931853	-0.654411777 Hartree
28	BD(1)C11-N12	391, 392	1.984853862	-0.693648772 Hartree
29	BD(2)C11-N12	393, 394	1.873751984	-0.289205902 Hartree
30	BD(1)C11-H13	395, 396	1.985984264	-0.520503008 Hartree
31	BD*(1)C1-C2		0.035865605	0.389545037 Hartree
32	BD*(1)C1-C8		0.024784541	0.458832586 Hartree
33	BD*(1)C1-H16		0.016170920	0.454884640 Hartree
34	BD*(1)C1-H17		0.011248977	0.449859771 Hartree
35	BD*(1)C2-N3		0.008474174	0.382294711 Hartree
36	BD*(1)C2-H6		0.017089187	0.468797766 Hartree
37	BD*(1)C2-H7		0.016243953	0.483022416 Hartree
38	BD*(1)N3-H4		0.008406331	0.476391437 Hartree
39	BD*(1)N3-H5		0.008582511	0.474213637 Hartree
40	BD*(1)C8-C9		0.025584895	0.610090579 Hartree
41	BD*(2)C8-C9		0.311238447	0.047132256 Hartree
42	BD*(1)C8-N12		0.020904163	0.496774035 Hartree
43	BD*(1)C9-N10		0.013048624	0.453397747 Hartree
44	BD*(1)C9-H15		0.012962878	0.477537839 Hartree
45	BD*(1)N10-C11		0.034978770	0.469724519 Hartree
46	BD*(1)N10-H14		0.016470389	0.446312257 Hartree
47	BD*(1)C11-N12		0.007501492	0.584625474 Hartree
48	BD*(2)C11-N12		0.372916246	0.022750222 Hartree
49	BD*(1)C11-H13		0.019677151	0.475208868 Hartree
50	RY(1)C1	397	0.004719091	1.038522883 Hartree
51	RY(2)C1	398	0.001910646	0.721324051 Hartree
52	RY(3)C1	399	0.000821638	1.611023594 Hartree
53	RY(4)C1	400	0.000404229	1.236012861 Hartree
54	RY(5)C1	401	0.000260087	1.987825128 Hartree
55	RY(6)C1	402	0.000168444	1.859848351 Hartree
56	RY(7)C1	403	0.000076945	1.911457587 Hartree
57	RY(8)C1	404	0.000023870	3.786629292 Hartree
58	RY(9)C1	405	0.000011546	2.100821347 Hartree
59	RY(10)C1	406	0.000006731	2.379360510 Hartree
60	RY(1)C2	407	0.003441335	0.969321999 Hartree
61	RY(2)C2	408	0.002780740	1.114797085 Hartree
62	RY(3)C2	409	0.001063561	1.309999218 Hartree
63	RY(4)C2	410	0.000628299	1.728572381 Hartree
64	RY(5)C2	411	0.000303449	1.880928146 Hartree
65	RY(6)C2	412	0.000207940	1.193711803 Hartree
66	RY(7)C2	413	0.000083405	2.579899503 Hartree
67	RY(8)C2	414	0.000007710	2.611889266 Hartree
68	RY(9)C2	415	0.000001864	2.893930435 Hartree
69	RY(10)C2	416	0.000000271	1.986265067 Hartree
70	RY(1)N3	417	0.002268728	0.873431993 Hartree
71	RY(2)N3	418	0.000987724	1.280938152 Hartree
72	RY(3)N3	419	0.000203416	1.618771944 Hartree
73	RY(4)N3	420	0.000042124	1.155053976 Hartree
74	RY(5)N3	421	0.000008256	1.818308354 Hartree
75	RY(6)N3	422	0.000003111	1.969416121 Hartree
76	RY(7)N3	423	0.000000035	2.499335953 Hartree
77	RY(8)N3	424	0.000000210	2.081792477 Hartree
78	RY(9)N3	425	0.000000617	2.545006976 Hartree
79	RY(10)N3	426	0.000000185	2.366469965 Hartree
80	RY(1)H4	427	0.001823937	0.652232605 Hartree
81	RY(1)H5	428	0.001855368	0.652056642 Hartree
82	RY(1)H6	429	0.001749038	0.661671447 Hartree
83	RY(1)H7	430	0.001755696	0.683414537 Hartree
84	RY(1)C8	431	0.006519144	1.138375451 Hartree
85	RY(2)C8	432	0.005338771	1.088208690 Hartree
86	RY(3)C8	433	0.003103837	0.837006604 Hartree
87	RY(4)C8	434	0.001089343	1.976913750 Hartree
88	RY(5)C8	435	0.000944446	1.552294763 Hartree
89	RY(6)C8	436	0.000350241	2.005948669 Hartree
90	RY(7)C8	437	0.000255447	1.880277854 Hartree
91	RY(8)C8	438	0.000145869	2.330862328 Hartree
92	RY(9)C8	439	0.000053921	4.082771267 Hartree
93	RY(10)C8	440	0.000005507	2.339231713 Hartree
94	RY(1)C9	441	0.003771522	1.169621840 Hartree
95	RY(2)C9	442	0.002213754	0.985027179 Hartree
96	RY(3)C9	443	0.001320643	0.787609593 Hartree
97	RY(4)C9	444	0.000619346	1.002986848 Hartree
98	RY(5)C9	445	0.000573872	1.588990989 Hartree
99	RY(6)C9	446	0.000166466	2.320780425 Hartree
100	RY(7)C9	447	0.000050009	2.673613408 Hartree
101	RY(8)C9	448	0.000023206	3.166470632 Hartree
102	RY(9)C9	449	0.000006856	1.803314821 Hartree
103	RY(10)C9	450	0.000001310	2.600653302 Hartree
104	RY(1)N10	451	0.001814919	1.730462102 Hartree
105	RY(2)N10	452	0.001427859	1.075657643 Hartree
106	RY(3)N10	453	0.001000697	1.043188406 Hartree
107	RY(4)N10	454	0.000817816	1.666988117 Hartree
108	RY(5)N10	455	0.000514976	1.488720208 Hartree
109	RY(6)N10	456	0.000053503	2.274713169 Hartree
110	RY(7)N10	457	0.000017394	3.791821151 Hartree
111	RY(8)N10	458	0.000015164	1.953504884 Hartree
112	RY(9)N10	459	0.000003166	2.211310746 Hartree
113	RY(10)N10	460	0.000000615	1.630475841 Hartree
114	RY(1)C11	461	0.008088363	1.023491608 Hartree
115	RY(2)C11	462	0.003645996	0.928952616 Hartree
116	RY(3)C11	463	0.002314034	0.845575221 Hartree
117	RY(4)C11	464	0.001838843	1.865456182 Hartree
118	RY(5)C11	465	0.000780846	1.081276306 Hartree
119	RY(6)C11	466	0.000391086	2.035709124 Hartree
120	RY(7)C11	467	0.000110670	3.427156050 Hartree
121	RY(8)C11	468	0.000018587	2.435896907 Hartree
122	RY(9)C11	469	0.000000537	1.927596039 Hartree
123	RY(10)C11	470	0.000001229	2.326715307 Hartree
124	RY(1)N12	471	0.002800643	0.870803981 Hartree
125	RY(2)N12	472	0.001316103	1.084866100 Hartree
126	RY(3)N12	473	0.000479985	1.823407519 Hartree
127	RY(4)N12	474	0.000388543	1.036447134 Hartree
128	RY(5)N12	475	0.000127285	1.997733561 Hartree
129	RY(6)N12	476	0.000027634	2.184298455 Hartree
130	RY(7)N12	477	0.000018253	2.229391796 Hartree
131	RY(8)N12	478	0.000007196	2.210803973 Hartree
132	RY(9)N12	479	0.000002559	2.988486372 Hartree
133	RY(10)N12	480	0.000000631	2.814687647 Hartree
134	RY(1)H13	481	0.000629331	0.543781811 Hartree
135	RY(1)H14	482	0.001679128	0.515245782 Hartree
136	RY(1)H15	483	0.000563251	0.535036026 Hartree
137	RY(1)H16	484	0.002248047	0.681404582 Hartree
138	RY(1)H17	485	0.001609946	0.676219614 Hartree

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