WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H7N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-249.340825493 Hartree
Dipole Moment	1.0728 Debye
Server	default (2770068)
CPU time	29.6 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 104
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.31605 Hartree
2	-	2	-10.21640 Hartree
3	-	2	-10.19700 Hartree
4	-	2	-10.19554 Hartree
5	-	2	-10.19035 Hartree
6	-	2	-10.18623 Hartree
7	-	2	-0.88761 Hartree
8	-	2	-0.85308 Hartree
9	-	2	-0.69920 Hartree
10	-	2	-0.64642 Hartree
11	-	2	-0.58128 Hartree
12	-	2	-0.50849 Hartree
13	-	2	-0.49491 Hartree
14	-	2	-0.48943 Hartree
15	-	2	-0.43209 Hartree
16	-	2	-0.39092 Hartree
17	-	2	-0.38820 Hartree
18	-	2	-0.36249 Hartree
19	-	2	-0.33209 Hartree
20	-	2	-0.31830 Hartree
21	-	2	-0.23825 Hartree
22	-	2	-0.18015 Hartree
23	-	0	-0.04359 Hartree
24	-	0	0.07627 Hartree
25	-	0	0.09474 Hartree
26	-	0	0.12058 Hartree
27	-	0	0.13790 Hartree
28	-	0	0.14419 Hartree
29	-	0	0.15063 Hartree
30	-	0	0.15193 Hartree
31	-	0	0.18160 Hartree
32	-	0	0.19804 Hartree
33	-	0	0.21926 Hartree
34	-	0	0.26214 Hartree
35	-	0	0.31783 Hartree
36	-	0	0.35116 Hartree
37	-	0	0.47585 Hartree
38	-	0	0.50061 Hartree
39	-	0	0.52549 Hartree
40	-	0	0.54377 Hartree
41	-	0	0.54511 Hartree
42	-	0	0.58274 Hartree
43	-	0	0.59823 Hartree
44	-	0	0.62162 Hartree
45	-	0	0.62785 Hartree
46	-	0	0.66871 Hartree
47	-	0	0.70185 Hartree
48	-	0	0.71698 Hartree
49	-	0	0.72850 Hartree
50	-	0	0.76274 Hartree
51	-	0	0.78598 Hartree
52	-	0	0.81806 Hartree
53	-	0	0.83485 Hartree
54	-	0	0.85462 Hartree
55	-	0	0.85986 Hartree
56	-	0	0.88079 Hartree
57	-	0	0.91612 Hartree
58	-	0	0.92100 Hartree
59	-	0	0.93670 Hartree
60	-	0	0.95056 Hartree
61	-	0	0.98675 Hartree
62	-	0	1.02950 Hartree
63	-	0	1.09525 Hartree
64	-	0	1.16462 Hartree
65	-	0	1.24846 Hartree
66	-	0	1.32780 Hartree
67	-	0	1.36815 Hartree
68	-	0	1.42906 Hartree
69	-	0	1.46954 Hartree
70	-	0	1.48406 Hartree
71	-	0	1.56570 Hartree
72	-	0	1.58195 Hartree
73	-	0	1.64840 Hartree
74	-	0	1.66053 Hartree
75	-	0	1.70603 Hartree
76	-	0	1.80914 Hartree
77	-	0	1.90363 Hartree
78	-	0	1.93870 Hartree
79	-	0	1.98205 Hartree
80	-	0	2.01913 Hartree
81	-	0	2.05671 Hartree
82	-	0	2.10340 Hartree
83	-	0	2.13394 Hartree
84	-	0	2.18150 Hartree
85	-	0	2.22145 Hartree
86	-	0	2.24975 Hartree
87	-	0	2.35048 Hartree
88	-	0	2.37103 Hartree
89	-	0	2.41428 Hartree
90	-	0	2.42551 Hartree
91	-	0	2.51408 Hartree
92	-	0	2.55954 Hartree
93	-	0	2.58349 Hartree
94	-	0	2.67213 Hartree
95	-	0	2.69441 Hartree
96	-	0	2.80425 Hartree
97	-	0	3.02686 Hartree
98	-	0	3.08424 Hartree
99	-	0	3.77412 Hartree
100	-	0	3.99767 Hartree
101	-	0	4.17664 Hartree
102	-	0	4.26276 Hartree
103	-	0	4.39044 Hartree
104	-	0	4.64792 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.29889
2	C	-0.02534
3	C	-0.23460
4	C	-0.20162
5	C	-0.26292
6	H	0.22332
7	H	0.22461
8	H	0.22605
9	N	-0.88012
10	H	0.37360
11	H	0.37360
12	H	0.24116
13	H	0.24116

Natural Atomic Orbitals

Display Range		- / 104
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999193925	-10.084723592 Hartree
2	C1 Val(2S)	1.011937545	-0.227032294 Hartree
3	C1 Ryd(3S)	0.001715143	1.370109052 Hartree
4	C1 Ryd(4S)	0.000038981	4.255882577 Hartree
5	C1 Val(2p)	1.078568829	-0.065306136 Hartree
6	C1 Ryd(3p)	0.003355268	0.551109763 Hartree
7	C1 Val(2p)	0.952177458	-0.067962103 Hartree
8	C1 Ryd(3p)	0.003111549	0.653189424 Hartree
9	C1 Val(2p)	1.241172477	-0.092628247 Hartree
10	C1 Ryd(3p)	0.002132958	0.748865869 Hartree
11	C1 Ryd(3d)	0.001463652	2.091374817 Hartree
12	C1 Ryd(3d)	0.000786009	2.007635167 Hartree
13	C1 Ryd(3d)	0.001262781	2.056788018 Hartree
14	C1 Ryd(3d)	0.001175956	2.277893991 Hartree
15	C1 Ryd(3d)	0.000800034	2.137425821 Hartree
16	C2 Cor(1S)	1.998992082	-10.056193552 Hartree
17	C2 Val(2S)	0.939952022	-0.165222418 Hartree
18	C2 Ryd(3S)	0.002113970	1.029486730 Hartree
19	C2 Ryd(4S)	0.000049450	4.211402350 Hartree
20	C2 Val(2p)	1.066797799	-0.033405456 Hartree
21	C2 Ryd(3p)	0.004501733	1.088373086 Hartree
22	C2 Val(2p)	1.038691909	-0.054886418 Hartree
23	C2 Ryd(3p)	0.004964343	0.855745893 Hartree
24	C2 Val(2p)	0.963209359	-0.094017137 Hartree
25	C2 Ryd(3p)	0.001904617	0.687479450 Hartree
26	C2 Ryd(3d)	0.000931733	2.455418927 Hartree
27	C2 Ryd(3d)	0.001082023	1.989513653 Hartree
28	C2 Ryd(3d)	0.000738633	1.844377820 Hartree
29	C2 Ryd(3d)	0.001033447	2.330764059 Hartree
30	C2 Ryd(3d)	0.000379145	2.300095792 Hartree
31	C3 Cor(1S)	1.998978911	-10.055102716 Hartree
32	C3 Val(2S)	1.016186597	-0.195802504 Hartree
33	C3 Ryd(3S)	0.000975434	1.045930238 Hartree
34	C3 Ryd(4S)	0.000028172	4.183607243 Hartree
35	C3 Val(2p)	1.038503405	-0.056549496 Hartree
36	C3 Ryd(3p)	0.004169376	0.629294762 Hartree
37	C3 Val(2p)	1.148113134	-0.031758839 Hartree
38	C3 Ryd(3p)	0.003239236	1.018762482 Hartree
39	C3 Val(2p)	1.018551484	-0.103627046 Hartree
40	C3 Ryd(3p)	0.001944895	0.613539071 Hartree
41	C3 Ryd(3d)	0.000928023	2.372812988 Hartree
42	C3 Ryd(3d)	0.000706414	1.885609114 Hartree
43	C3 Ryd(3d)	0.000679713	1.853959502 Hartree
44	C3 Ryd(3d)	0.001149605	2.253266912 Hartree
45	C3 Ryd(3d)	0.000445487	2.286341934 Hartree
46	C4 Cor(1S)	1.999033854	-10.060878019 Hartree
47	C4 Val(2S)	1.019218854	-0.198857672 Hartree
48	C4 Ryd(3S)	0.001062278	1.030390368 Hartree
49	C4 Ryd(4S)	0.000034737	4.178354058 Hartree
50	C4 Val(2p)	1.174568990	-0.033568711 Hartree
51	C4 Ryd(3p)	0.003657251	0.994048579 Hartree
52	C4 Val(2p)	1.018455681	-0.055756676 Hartree
53	C4 Ryd(3p)	0.004182163	0.644391218 Hartree
54	C4 Val(2p)	0.975901377	-0.103208917 Hartree
55	C4 Ryd(3p)	0.001391480	0.605483773 Hartree
56	C4 Ryd(3d)	0.000904486	2.376639565 Hartree
57	C4 Ryd(3d)	0.000857825	1.865194035 Hartree
58	C4 Ryd(3d)	0.000664847	1.847710020 Hartree
59	C4 Ryd(3d)	0.001236594	2.243879726 Hartree
60	C4 Ryd(3d)	0.000451641	2.260148585 Hartree
61	C5 Cor(1S)	1.998845743	-10.048189567 Hartree
62	C5 Val(2S)	1.005195190	-0.183474321 Hartree
63	C5 Ryd(3S)	0.000684491	1.049681543 Hartree
64	C5 Ryd(4S)	0.000039240	4.196956535 Hartree
65	C5 Val(2p)	1.042620911	-0.054348036 Hartree
66	C5 Ryd(3p)	0.003798867	0.628026539 Hartree
67	C5 Val(2p)	1.153071861	-0.033979592 Hartree
68	C5 Ryd(3p)	0.003580116	1.050886993 Hartree
69	C5 Val(2p)	1.049482052	-0.102439332 Hartree
70	C5 Ryd(3p)	0.001661957	0.612080425 Hartree
71	C5 Ryd(3d)	0.000927778	2.378471697 Hartree
72	C5 Ryd(3d)	0.000751395	1.896119859 Hartree
73	C5 Ryd(3d)	0.000686369	1.847777640 Hartree
74	C5 Ryd(3d)	0.001122374	2.263869521 Hartree
75	C5 Ryd(3d)	0.000448308	2.280598170 Hartree
76	H6 Val(1S)	0.775665239	0.093991291 Hartree
77	H6 Ryd(2S)	0.001010475	0.525664083 Hartree
78	H7 Val(1S)	0.774716760	0.095889450 Hartree
79	H7 Ryd(2S)	0.000669127	0.524786018 Hartree
80	H8 Val(1S)	0.773357404	0.095828038 Hartree
81	H8 Ryd(2S)	0.000592692	0.519088175 Hartree
82	N9 Cor(1S)	1.999709033	-14.166055206 Hartree
83	N9 Val(2S)	1.438521134	-0.554451295 Hartree
84	N9 Ryd(3S)	0.000215193	1.341114090 Hartree
85	N9 Ryd(4S)	0.000012907	3.740274854 Hartree
86	N9 Val(2p)	1.808420662	-0.216001461 Hartree
87	N9 Ryd(3p)	0.005543514	0.827433549 Hartree
88	N9 Val(2p)	1.248242758	-0.164306146 Hartree
89	N9 Ryd(3p)	0.002216061	0.817842919 Hartree
90	N9 Val(2p)	1.369848172	-0.170513077 Hartree
91	N9 Ryd(3p)	0.001770168	0.891167435 Hartree
92	N9 Ryd(3d)	0.001413847	2.039128011 Hartree
93	N9 Ryd(3d)	0.001710878	2.098524726 Hartree
94	N9 Ryd(3d)	0.000537844	2.127670003 Hartree
95	N9 Ryd(3d)	0.001319607	2.141504447 Hartree
96	N9 Ryd(3d)	0.000641771	2.063098841 Hartree
97	H10 Val(1S)	0.624429152	0.133466025 Hartree
98	H10 Ryd(2S)	0.001975667	0.632069545 Hartree
99	H11 Val(1S)	0.624429152	0.133466025 Hartree
100	H11 Ryd(2S)	0.001975667	0.632069545 Hartree
101	H12 Val(1S)	0.756867728	0.080104504 Hartree
102	H12 Ryd(2S)	0.001973117	0.645514821 Hartree
103	H13 Val(1S)	0.756867728	0.080104504 Hartree
104	H13 Ryd(2S)	0.001973117	0.645514821 Hartree

Natural Hybrid Orbitals

Display Range		- / 104
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.39%)p2.40(70.55%)d0.00(0.05%)	1.001119797	-0.083168299 Hartree
2	BD(1)C2(C1) 2s(37.61%)p1.66(62.36%)d0.00(0.03%)	1.035006107	-0.113038071 Hartree
3	BD(1)C1(N9) 1s(24.15%)p3.14(75.74%)d0.00(0.11%)	0.828903730	-0.075311275 Hartree
4	BD(1)N9(C1) 9s(30.88%)p2.24(69.05%)d0.00(0.07%)	1.171152099	-0.259261777 Hartree
5	BD(1)C1(H12) 1s(23.27%)p3.29(76.66%)d0.00(0.07%)	1.230322973	-0.134211180 Hartree
6	BD(1)H12(C1) 12s(100.00%)	0.756850656	0.082853676 Hartree
7	BD(1)C1(H13) 1s(23.27%)p3.29(76.66%)d0.00(0.07%)	1.230322973	-0.134211180 Hartree
8	BD(1)H13(C1) 13s(100.00%)	0.756850656	0.082853676 Hartree
9	BD(1)C2(C3) 2s(25.17%)p2.97(74.77%)d0.00(0.06%)	1.003196279	-0.096222384 Hartree
10	BD(1)C3(C2) 3s(26.56%)p2.76(73.37%)d0.00(0.07%)	0.974450324	-0.085530640 Hartree
11	BD(1)C2(C5) 2s(37.17%)p1.69(62.79%)d0.00(0.04%)	1.010762571	-0.033244012 Hartree
12	BD(1)C5(C2) 5s(37.39%)p1.67(62.56%)d0.00(0.05%)	0.980192428	-0.010209770 Hartree
13	BD(2)C2(C5) 2s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.964009017	-0.093295858 Hartree
14	BD(2)C5(C2) 5s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.050857622	-0.102551348 Hartree
15	BD(1)C3(C4) 3s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.019971349	-0.103846524 Hartree
16	BD(1)C4(C3) 4s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.977300306	-0.103413279 Hartree
17	BD(2)C3(C4) 3s(37.28%)p1.68(62.67%)d0.00(0.05%)	0.994030090	-0.021669901 Hartree
18	BD(2)C4(C3) 4s(37.35%)p1.68(62.60%)d0.00(0.05%)	0.994370627	-0.021949419 Hartree
19	BD(1)C3(H8) 3s(36.04%)p1.77(63.91%)d0.00(0.05%)	1.239580717	-0.159491460 Hartree
20	BD(1)H8(C3) 8s(100.00%)	0.773351357	0.097278040 Hartree
21	BD(1)C4(C5) 4s(26.97%)p2.71(72.96%)d0.00(0.06%)	0.983325865	-0.088972383 Hartree
22	BD(1)C5(C4) 5s(26.60%)p2.76(73.33%)d0.00(0.06%)	0.987874696	-0.087247288 Hartree
23	BD(1)C4(H7) 4s(35.56%)p1.81(64.39%)d0.00(0.05%)	1.240005924	-0.159057597 Hartree
24	BD(1)H7(C4) 7s(100.00%)	0.774709613	0.097476338 Hartree
25	BD(1)C5(H6) 5s(35.89%)p1.78(64.06%)d0.00(0.05%)	1.237403335	-0.157712324 Hartree
26	BD(1)H6(C5) 6s(100.00%)	0.775655141	0.095870886 Hartree
27	BD(1)N9(H10) 9s(23.59%)p3.23(76.31%)d0.00(0.10%)	1.374353083	-0.268642876 Hartree
28	BD(1)H10(N9) 10s(100.00%)	0.624419718	0.135938054 Hartree
29	BD(1)N9(H11) 9s(23.59%)p3.23(76.31%)d0.00(0.10%)	1.374353083	-0.268642876 Hartree
30	BD(1)H11(N9) 11s(100.00%)	0.624419718	0.135938054 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999195212	-10.084871035 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998994868	-10.056572126 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998983362	-10.055320640 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999039009	-10.061137869 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998855225	-10.048583412 Hartree
36	CR(1)N9 s(100.00%)p0.00(0.00%)	1.999709341	-14.165968007 Hartree
37	LP(1)N9 s(21.88%)p3.57(78.04%)d0.00(0.09%)	1.956986247	-0.301964757 Hartree
38	RY*(1)C1 s(1.78%)p45.74(81.35%)d9.48(16.87%)	0.004031286	0.882843544 Hartree
39	RY*(2)C1 s(0.00%)p1.00(69.82%)d0.43(30.18%)	0.002024246	1.267914036 Hartree
40	RY*(3)C1 s(0.28%)p99.99(71.61%)d99.37(28.11%)	0.001481634	1.015688373 Hartree
41	RY*(4)C1 s(0.35%)p94.59(33.45%)d99.99(66.20%)	0.000665460	1.707333743 Hartree
42	RY*(5)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000484747	1.932731662 Hartree
43	RY*(6)C1 s(96.89%)p0.01(1.22%)d0.02(1.89%)	0.000263756	1.656668168 Hartree
44	RY*(7)C1 s(0.00%)p1.00(30.15%)d2.32(69.85%)	0.000043639	1.609345121 Hartree
45	RY*(8)C1 s(19.37%)p0.46(8.83%)d3.71(71.80%)	0.000027064	2.506868106 Hartree
46	RY*(9)C1 s(80.28%)p0.04(3.44%)d0.20(16.28%)	0.000001686	3.490716467 Hartree
47	RY*(10)C1 s(0.97%)p0.41(0.40%)d99.99(98.63%)	0.000004363	2.054285877 Hartree
48	RY*(1)C2 s(26.39%)p2.41(63.52%)d0.38(10.09%)	0.005012139	1.298856167 Hartree
49	RY*(2)C2 s(0.68%)p99.99(95.97%)d4.95(3.35%)	0.004134836	0.879374612 Hartree
50	RY*(3)C2 s(0.00%)p1.00(82.26%)d0.22(17.74%)	0.002299152	0.913041050 Hartree
51	RY*(4)C2 s(50.09%)p0.64(31.85%)d0.36(18.07%)	0.000911028	1.232170834 Hartree
52	RY*(5)C2 s(0.00%)p1.00(0.80%)d99.99(99.20%)	0.000626318	1.903334172 Hartree
53	RY*(6)C2 s(2.17%)p3.23(7.01%)d41.77(90.81%)	0.000237613	2.189954380 Hartree
54	RY*(7)C2 s(20.83%)p0.04(0.74%)d3.76(78.43%)	0.000120432	2.168890373 Hartree
55	RY*(8)C2 s(87.59%)p0.01(0.96%)d0.13(11.45%)	0.000025377	4.010948774 Hartree
56	RY*(9)C2 s(0.00%)p1.00(17.04%)d4.87(82.96%)	0.000000145	1.704274422 Hartree
57	RY*(10)C2 s(12.31%)p0.00(0.03%)d7.12(87.67%)	0.000006382	2.480460444 Hartree
58	RY*(1)C3 s(16.79%)p3.71(62.34%)d1.24(20.87%)	0.003186402	1.444637909 Hartree
59	RY*(2)C3 s(0.33%)p99.99(96.34%)d9.98(3.32%)	0.002137809	0.682399713 Hartree
60	RY*(3)C3 s(0.00%)p1.00(76.10%)d0.31(23.90%)	0.001897185	0.867675481 Hartree
61	RY*(4)C3 s(48.32%)p0.57(27.57%)d0.50(24.11%)	0.000195662	1.341507710 Hartree
62	RY*(5)C3 s(37.70%)p0.10(3.86%)d1.55(58.44%)	0.000114519	1.848981643 Hartree
63	RY*(6)C3 s(5.57%)p1.18(6.56%)d15.76(87.87%)	0.000028372	2.181031116 Hartree
64	RY*(7)C3 s(0.00%)p1.00(12.25%)d7.16(87.75%)	0.000013923	1.717663863 Hartree
65	RY*(8)C3 s(0.00%)p1.00(11.74%)d7.52(88.26%)	0.000000049	1.767987820 Hartree
66	RY*(9)C3 s(90.94%)p0.03(2.32%)d0.07(6.74%)	0.000001795	4.003656934 Hartree
67	RY*(10)C3 s(0.47%)p2.25(1.05%)d99.99(98.48%)	0.000008327	2.270600621 Hartree
68	RY*(1)C4 s(19.64%)p3.12(61.31%)d0.97(19.06%)	0.003852672	1.423678070 Hartree
69	RY*(2)C4 s(1.46%)p63.99(93.28%)d3.61(5.27%)	0.001937712	0.702425311 Hartree
70	RY*(3)C4 s(0.00%)p1.00(64.02%)d0.56(35.98%)	0.001514128	1.009095233 Hartree
71	RY*(4)C4 s(37.94%)p0.79(29.85%)d0.85(32.21%)	0.000186850	1.599066458 Hartree
72	RY*(5)C4 s(33.82%)p0.20(6.85%)d1.75(59.33%)	0.000050737	1.676058927 Hartree
73	RY*(6)C4 s(16.65%)p0.27(4.46%)d4.74(78.89%)	0.000027349	2.153961448 Hartree
74	RY*(7)C4 s(0.00%)p1.00(15.50%)d5.45(84.50%)	0.000000035	1.701700304 Hartree
75	RY*(8)C4 s(0.00%)p1.00(20.58%)d3.86(79.42%)	0.000001060	1.607796653 Hartree
76	RY*(9)C4 s(86.78%)p0.03(3.02%)d0.12(10.19%)	0.000001951	3.895291749 Hartree
77	RY*(10)C4 s(3.82%)p0.34(1.29%)d24.85(94.90%)	0.000007833	2.259426324 Hartree
78	RY*(1)C5 s(11.14%)p6.37(70.97%)d1.60(17.89%)	0.003623001	1.364299558 Hartree
79	RY*(2)C5 s(7.02%)p13.13(92.15%)d0.12(0.84%)	0.001993115	0.708440842 Hartree
80	RY*(3)C5 s(0.00%)p1.00(71.65%)d0.40(28.35%)	0.001689412	0.923647089 Hartree
81	RY*(4)C5 s(28.68%)p1.02(29.27%)d1.47(42.05%)	0.000250255	1.606652942 Hartree
82	RY*(5)C5 s(30.77%)p0.11(3.40%)d2.14(65.83%)	0.000110985	1.787170534 Hartree
83	RY*(6)C5 s(0.00%)p1.00(26.32%)d2.80(73.68%)	0.000034568	1.517998960 Hartree
84	RY*(7)C5 s(25.03%)p0.03(0.79%)d2.96(74.17%)	0.000023543	2.135299991 Hartree
85	RY*(8)C5 s(0.00%)p1.00(2.13%)d46.04(97.87%)	0.000000171	1.914443890 Hartree
86	RY*(9)C5 s(90.26%)p0.03(2.38%)d0.08(7.36%)	0.000002477	3.985174694 Hartree
87	RY*(10)C5 s(7.22%)p0.15(1.08%)d12.70(91.70%)	0.000005818	2.245213717 Hartree
88	RY*(1)H6 s(100.00%)	0.001020574	0.523784487 Hartree
89	RY*(1)H7 s(100.00%)	0.000676273	0.523199129 Hartree
90	RY*(1)H8 s(100.00%)	0.000598739	0.517638173 Hartree
91	RY*(1)N9 s(1.53%)p59.51(90.79%)d5.04(7.69%)	0.002162471	0.890579474 Hartree
92	RY*(2)N9 s(0.00%)p1.00(73.87%)d0.35(26.13%)	0.001033986	1.260884988 Hartree
93	RY*(3)N9 s(70.14%)p0.42(29.40%)d0.01(0.46%)	0.000215321	1.238554155 Hartree
94	RY*(4)N9 s(23.71%)p2.84(67.34%)d0.38(8.96%)	0.000120575	1.021862948 Hartree
95	RY*(5)N9 s(10.17%)p0.15(1.57%)d8.68(88.26%)	0.000014775	2.293505820 Hartree
96	RY*(6)N9 s(5.96%)p1.72(10.27%)d14.06(83.77%)	0.000001386	1.842282944 Hartree
97	RY*(7)N9 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000007340	2.084638240 Hartree
98	RY*(8)N9 s(0.00%)p1.00(26.12%)d2.83(73.88%)	0.000009666	1.766997685 Hartree
99	RY*(9)N9 s(88.52%)p0.01(0.58%)d0.12(10.90%)	0.000000763	3.621490724 Hartree
100	RY*(10)N9 s(0.04%)p5.66(0.20%)d99.99(99.76%)	0.000003412	2.060115007 Hartree
101	RY*(1)H10 s(100.00%)	0.001985101	0.629597516 Hartree
102	RY*(1)H11 s(100.00%)	0.001985101	0.629597516 Hartree
103	RY*(1)H12 s(100.00%)	0.001990189	0.642765649 Hartree
104	RY*(1)H13 s(100.00%)	0.001990189	0.642765649 Hartree

Natural Bond Orbitals

Display Range		- / 104
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	4836, 4837	1.991004515	-0.650620806 Hartree
2	BD(1)C1-N9	4838, 4839	1.991915905	-0.699262156 Hartree
3	BD(1)C1-H12	4840, 4841	1.965541434	-0.493300870 Hartree
4	BD(1)C1-H13	4842, 4843	1.965541434	-0.493300870 Hartree
5	BD(1)C2-C3	4844, 4845	1.959349495	-0.523407219 Hartree
6	BD(1)C2-C5	4846, 4847	1.979619875	-0.707569914 Hartree
7	BD(2)C2-C5	4848, 4849	1.974282644	-0.258735379 Hartree
8	BD(1)C3-C4	4850, 4851	1.994185798	-0.262025737 Hartree
9	BD(2)C3-C4	4852, 4853	1.983569315	-0.705857316 Hartree
10	BD(1)C3-H8	4854, 4855	1.992380060	-0.545389596 Hartree
11	BD(1)C4-C5	4856, 4857	1.965980171	-0.531086676 Hartree
12	BD(1)C4-H7	4858, 4859	1.993139208	-0.546110488 Hartree
13	BD(1)C5-H6	4860, 4861	1.991495779	-0.542447943 Hartree
14	BD(1)N9-H10	4862, 4863	1.990626658	-0.600163953 Hartree
15	BD(1)N9-H11	4864, 4865	1.990626658	-0.600163953 Hartree
16	CR(1)C1	4866	1.999195212	-10.084871035 Hartree
17	CR(1)C2	4867	1.998994868	-10.056572126 Hartree
18	CR(1)C3	4868	1.998983362	-10.055320640 Hartree
19	CR(1)C4	4869	1.999039009	-10.061137869 Hartree
20	CR(1)C5	4870	1.998855225	-10.048583412 Hartree
21	CR(1)N9	4871	1.999709341	-14.165968007 Hartree
22	LP(1)N9	4872	1.956986247	-0.301964757 Hartree
23	RY*(1)C1	4873	0.004031286	0.882843544 Hartree
24	RY*(2)C1	4874	0.002024246	1.267914036 Hartree
25	RY*(3)C1	4875	0.001481634	1.015688373 Hartree
26	RY*(4)C1	4876	0.000665460	1.707333743 Hartree
27	RY*(5)C1	4877	0.000484747	1.932731662 Hartree
28	RY*(6)C1	4878	0.000263756	1.656668168 Hartree
29	RY*(7)C1	4879	0.000043639	1.609345121 Hartree
30	RY*(8)C1	4880	0.000027064	2.506868106 Hartree
31	RY*(9)C1	4881	0.000001686	3.490716467 Hartree
32	RY*(10)C1	4882	0.000004363	2.054285877 Hartree
33	RY*(1)C2	4883	0.005012139	1.298856167 Hartree
34	RY*(2)C2	4884	0.004134836	0.879374612 Hartree
35	RY*(3)C2	4885	0.002299152	0.913041050 Hartree
36	RY*(4)C2	4886	0.000911028	1.232170834 Hartree
37	RY*(5)C2	4887	0.000626318	1.903334172 Hartree
38	RY*(6)C2	4888	0.000237613	2.189954380 Hartree
39	RY*(7)C2	4889	0.000120432	2.168890373 Hartree
40	RY*(8)C2	4890	0.000025377	4.010948774 Hartree
41	RY*(9)C2	4891	0.000000145	1.704274422 Hartree
42	RY*(10)C2	4892	0.000006382	2.480460444 Hartree
43	RY*(1)C3	4893	0.003186402	1.444637909 Hartree
44	RY*(2)C3	4894	0.002137809	0.682399713 Hartree
45	RY*(3)C3	4895	0.001897185	0.867675481 Hartree
46	RY*(4)C3	4896	0.000195662	1.341507710 Hartree
47	RY*(5)C3	4897	0.000114519	1.848981643 Hartree
48	RY*(6)C3	4898	0.000028372	2.181031116 Hartree
49	RY*(7)C3	4899	0.000013923	1.717663863 Hartree
50	RY*(8)C3	4900	0.000000049	1.767987820 Hartree
51	RY*(9)C3	4901	0.000001795	4.003656934 Hartree
52	RY*(10)C3	4902	0.000008327	2.270600621 Hartree
53	RY*(1)C4	4903	0.003852672	1.423678070 Hartree
54	RY*(2)C4	4904	0.001937712	0.702425311 Hartree
55	RY*(3)C4	4905	0.001514128	1.009095233 Hartree
56	RY*(4)C4	4906	0.000186850	1.599066458 Hartree
57	RY*(5)C4	4907	0.000050737	1.676058927 Hartree
58	RY*(6)C4	4908	0.000027349	2.153961448 Hartree
59	RY*(7)C4	4909	0.000000035	1.701700304 Hartree
60	RY*(8)C4	4910	0.000001060	1.607796653 Hartree
61	RY*(9)C4	4911	0.000001951	3.895291749 Hartree
62	RY*(10)C4	4912	0.000007833	2.259426324 Hartree
63	RY*(1)C5	4913	0.003623001	1.364299558 Hartree
64	RY*(2)C5	4914	0.001993115	0.708440842 Hartree
65	RY*(3)C5	4915	0.001689412	0.923647089 Hartree
66	RY*(4)C5	4916	0.000250255	1.606652942 Hartree
67	RY*(5)C5	4917	0.000110985	1.787170534 Hartree
68	RY*(6)C5	4918	0.000034568	1.517998960 Hartree
69	RY*(7)C5	4919	0.000023543	2.135299991 Hartree
70	RY*(8)C5	4920	0.000000171	1.914443890 Hartree
71	RY*(9)C5	4921	0.000002477	3.985174694 Hartree
72	RY*(10)C5	4922	0.000005818	2.245213717 Hartree
73	RY*(1)H6	4923	0.001020574	0.523784487 Hartree
74	RY*(1)H7	4924	0.000676273	0.523199129 Hartree
75	RY*(1)H8	4925	0.000598739	0.517638173 Hartree
76	RY*(1)N9	4926	0.002162471	0.890579474 Hartree
77	RY*(2)N9	4927	0.001033986	1.260884988 Hartree
78	RY*(3)N9	4928	0.000215321	1.238554155 Hartree
79	RY*(4)N9	4929	0.000120575	1.021862948 Hartree
80	RY*(5)N9	4930	0.000014775	2.293505820 Hartree
81	RY*(6)N9	4931	0.000001386	1.842282944 Hartree
82	RY*(7)N9	4932	0.000007340	2.084638240 Hartree
83	RY*(8)N9	4933	0.000009666	1.766997685 Hartree
84	RY*(9)N9	4934	0.000000763	3.621490724 Hartree
85	RY*(10)N9	4935	0.000003412	2.060115007 Hartree
86	RY*(1)H10	4936	0.001985101	0.629597516 Hartree
87	RY*(1)H11	4937	0.001985101	0.629597516 Hartree
88	RY*(1)H12	4938	0.001990189	0.642765649 Hartree
89	RY*(1)H13	4939	0.001990189	0.642765649 Hartree
90	BD*(1)C1-C2		0.045121388	0.454414436 Hartree
91	BD*(1)C1-N9		0.008139925	0.364689104 Hartree
92	BD*(1)C1-H12		0.021632195	0.441943366 Hartree
93	BD*(1)C1-H13		0.021632195	0.441943366 Hartree
94	BD*(1)C2-C3		0.018297108	0.341654195 Hartree
95	BD*(1)C2-C5		0.011335123	0.664116132 Hartree
96	BD*(2)C2-C5		0.040583994	0.062888173 Hartree
97	BD*(1)C3-C4		0.003085858	0.054765935 Hartree
98	BD*(2)C3-C4		0.004831401	0.662237995 Hartree
99	BD*(1)C3-H8		0.020552013	0.483176176 Hartree
100	BD*(1)C4-C5		0.005220389	0.354867005 Hartree
101	BD*(1)C4-H7		0.021576329	0.484529229 Hartree
102	BD*(1)C5-H6		0.021562698	0.480606505 Hartree
103	BD*(1)N9-H10		0.008146144	0.467459131 Hartree
104	BD*(1)N9-H11		0.008146144	0.467459131 Hartree

Quote