WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H5N
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-248.284972903 Hartree
Dipole Moment	2.1926 Debye
Server	batch (390279)
CPU time	5.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.136363
2	C	-0.104364
3	C	-0.136363
4	C	0.038701
5	N	-0.405648
6	C	0.038701
7	H	0.142213
8	H	0.142213
9	H	0.138256
10	H	0.144399
11	H	0.138256

Molecular Orbitals

Display Range		- / 100
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-14.32857 Hartree
2	B2	2	-10.22217 Hartree
3	A1	2	-10.22216 Hartree
4	A1	2	-10.21023 Hartree
5	B2	2	-10.20016 Hartree
6	A1	2	-10.20015 Hartree
7	A1	2	-0.93782 Hartree
8	A1	2	-0.80269 Hartree
9	B2	2	-0.75966 Hartree
10	B2	2	-0.62814 Hartree
11	A1	2	-0.62676 Hartree
12	A1	2	-0.52769 Hartree
13	B2	2	-0.47664 Hartree
14	A1	2	-0.47150 Hartree
15	B2	2	-0.42856 Hartree
16	A1	2	-0.40352 Hartree
17	B1	2	-0.39440 Hartree
18	B2	2	-0.36382 Hartree
19	B1	2	-0.28588 Hartree
20	A2	2	-0.26141 Hartree
21	A1	2	-0.25261 Hartree
22	B1	0	-0.02250 Hartree
23	A2	0	-0.00942 Hartree
24	A1	0	0.09288 Hartree
25	B2	0	0.13759 Hartree
26	B1	0	0.14680 Hartree
27	A1	0	0.15442 Hartree
28	A1	0	0.17519 Hartree
29	B2	0	0.17649 Hartree
30	A1	0	0.24103 Hartree
31	B2	0	0.29476 Hartree
32	A1	0	0.32033 Hartree
33	B2	0	0.32094 Hartree
34	A1	0	0.45377 Hartree
35	B2	0	0.45955 Hartree
36	B1	0	0.51544 Hartree
37	B2	0	0.53571 Hartree
38	A1	0	0.58304 Hartree
39	A2	0	0.58606 Hartree
40	A1	0	0.59272 Hartree
41	A1	0	0.59288 Hartree
42	B1	0	0.59697 Hartree
43	B2	0	0.60301 Hartree
44	A1	0	0.64316 Hartree
45	A2	0	0.65545 Hartree
46	B2	0	0.67276 Hartree
47	B1	0	0.68678 Hartree
48	B2	0	0.82238 Hartree
49	A1	0	0.82557 Hartree
50	A1	0	0.84426 Hartree
51	B2	0	0.85013 Hartree
52	B1	0	0.86115 Hartree
53	A1	0	0.87748 Hartree
54	B2	0	0.91927 Hartree
55	A1	0	0.92595 Hartree
56	A1	0	0.96484 Hartree
57	B2	0	1.03736 Hartree
58	B2	0	1.06727 Hartree
59	A1	0	1.10851 Hartree
60	A1	0	1.15856 Hartree
61	B2	0	1.20981 Hartree
62	A2	0	1.25030 Hartree
63	A1	0	1.36952 Hartree
64	B1	0	1.37906 Hartree
65	B2	0	1.46074 Hartree
66	A2	0	1.47504 Hartree
67	B1	0	1.47934 Hartree
68	B1	0	1.51418 Hartree
69	A2	0	1.52433 Hartree
70	A1	0	1.69932 Hartree
71	A1	0	1.77660 Hartree
72	A1	0	1.81154 Hartree
73	B2	0	1.82136 Hartree
74	A1	0	1.91694 Hartree
75	B2	0	1.96414 Hartree
76	A1	0	2.05097 Hartree
77	A2	0	2.12758 Hartree
78	B2	0	2.13119 Hartree
79	B2	0	2.16892 Hartree
80	B1	0	2.17876 Hartree
81	A1	0	2.19117 Hartree
82	B1	0	2.29311 Hartree
83	A2	0	2.31768 Hartree
84	B1	0	2.38135 Hartree
85	A1	0	2.51780 Hartree
86	B2	0	2.54168 Hartree
87	A1	0	2.64298 Hartree
88	A1	0	2.65722 Hartree
89	A2	0	2.69046 Hartree
90	B2	0	2.71157 Hartree
91	A1	0	2.76947 Hartree
92	B2	0	2.77819 Hartree
93	B2	0	3.04210 Hartree
94	A1	0	3.36856 Hartree
95	A1	0	4.03592 Hartree
96	B2	0	4.09686 Hartree
97	A1	0	4.12219 Hartree
98	A1	0	4.22811 Hartree
99	B2	0	4.31692 Hartree
100	A1	0	4.58197 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27748
2	C	-0.20489
3	C	-0.27748
4	C	0.01774
5	N	-0.45276
6	C	0.01774
7	H	0.22422
8	H	0.22422
9	H	0.24292
10	H	0.24284
11	H	0.24292

Natural Atomic Orbitals

Display Range		- / 100
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996312	-10.200136528 Hartree
2	C1 Val(2s)	0.984302713	-0.111814914 Hartree
3	C1 Ryd(3s)	0.000516695	1.101502451 Hartree
4	C1 Ryd(4s)	0.000063272	4.132231906 Hartree
5	C1 Val(2p)	1.009167936	-0.113651317 Hartree
6	C1 Ryd(3p)	0.000614906	0.613019256 Hartree
7	C1 Val(2p)	1.169043205	-0.041243059 Hartree
8	C1 Ryd(3p)	0.003859719	1.006299672 Hartree
9	C1 Val(2p)	1.102268189	-0.023032243 Hartree
10	C1 Ryd(3p)	0.004221676	0.786103673 Hartree
11	C1 Ryd(3d)	0.000412833	1.822126054 Hartree
12	C1 Ryd(3d)	0.000406647	1.897351185 Hartree
13	C1 Ryd(3d)	0.000910233	2.343940291 Hartree
14	C1 Ryd(3d)	0.000884490	2.214976285 Hartree
15	C1 Ryd(3d)	0.000807638	2.373456409 Hartree
16	C2 Cor(1s)	1.999996430	-10.210191915 Hartree
17	C2 Val(2s)	0.975254494	-0.110159060 Hartree
18	C2 Ryd(3s)	0.000482256	1.171336029 Hartree
19	C2 Ryd(4s)	0.000061225	4.040366105 Hartree
20	C2 Val(2p)	0.954190008	-0.114974088 Hartree
21	C2 Ryd(3p)	0.000380874	0.606463098 Hartree
22	C2 Val(2p)	1.062217442	-0.010719601 Hartree
23	C2 Ryd(3p)	0.003945090	0.675886032 Hartree
24	C2 Val(2p)	1.199438827	-0.054882280 Hartree
25	C2 Ryd(3p)	0.005359273	1.100328935 Hartree
26	C2 Ryd(3d)	0.000553327	1.929049942 Hartree
27	C2 Ryd(3d)	0.000383767	1.784523339 Hartree
28	C2 Ryd(3d)	0.000795523	2.375648742 Hartree
29	C2 Ryd(3d)	0.000654379	2.326899516 Hartree
30	C2 Ryd(3d)	0.001181229	2.223505071 Hartree
31	C3 Cor(1s)	1.999996312	-10.200136528 Hartree
32	C3 Val(2s)	0.984302713	-0.111814914 Hartree
33	C3 Ryd(3s)	0.000516695	1.101502451 Hartree
34	C3 Ryd(4s)	0.000063272	4.132231906 Hartree
35	C3 Val(2p)	1.009167936	-0.113651317 Hartree
36	C3 Ryd(3p)	0.000614906	0.613019256 Hartree
37	C3 Val(2p)	1.169043205	-0.041243059 Hartree
38	C3 Ryd(3p)	0.003859719	1.006299672 Hartree
39	C3 Val(2p)	1.102268189	-0.023032243 Hartree
40	C3 Ryd(3p)	0.004221676	0.786103673 Hartree
41	C3 Ryd(3d)	0.000412833	1.822126054 Hartree
42	C3 Ryd(3d)	0.000406647	1.897351185 Hartree
43	C3 Ryd(3d)	0.000910233	2.343940291 Hartree
44	C3 Ryd(3d)	0.000884490	2.214976285 Hartree
45	C3 Ryd(3d)	0.000807638	2.373456409 Hartree
46	C4 Cor(1s)	1.999996624	-10.222132647 Hartree
47	C4 Val(2s)	0.941749862	-0.105032375 Hartree
48	C4 Ryd(3s)	0.001316362	1.052650185 Hartree
49	C4 Ryd(4s)	0.000117616	3.969113474 Hartree
50	C4 Val(2p)	0.933416584	-0.110605220 Hartree
51	C4 Ryd(3p)	0.000882402	0.596552681 Hartree
52	C4 Val(2p)	1.039713047	-0.017484384 Hartree
53	C4 Ryd(3p)	0.007083087	0.932826018 Hartree
54	C4 Val(2p)	1.044363844	0.005152346 Hartree
55	C4 Ryd(3p)	0.008348149	0.720782309 Hartree
56	C4 Ryd(3d)	0.000712401	1.884789607 Hartree
57	C4 Ryd(3d)	0.000614260	1.921205944 Hartree
58	C4 Ryd(3d)	0.001668287	2.404265163 Hartree
59	C4 Ryd(3d)	0.001111450	2.205541170 Hartree
60	C4 Ryd(3d)	0.001163542	2.403066196 Hartree
61	N5 Cor(1s)	1.999998263	-14.328543938 Hartree
62	N5 Val(2s)	1.383471164	-0.376842248 Hartree
63	N5 Ryd(3s)	0.000639854	1.769457050 Hartree
64	N5 Ryd(4s)	0.000006152	3.884963851 Hartree
65	N5 Val(2p)	1.148883181	-0.166393311 Hartree
66	N5 Ryd(3p)	0.000386580	0.835994563 Hartree
67	N5 Val(2p)	1.210482522	-0.113243442 Hartree
68	N5 Ryd(3p)	0.003552042	1.159850996 Hartree
69	N5 Val(2p)	1.689520554	-0.195433343 Hartree
70	N5 Ryd(3p)	0.006327933	0.889578667 Hartree
71	N5 Ryd(3d)	0.000426442	1.940515326 Hartree
72	N5 Ryd(3d)	0.002339888	1.849465631 Hartree
73	N5 Ryd(3d)	0.002826122	2.556071831 Hartree
74	N5 Ryd(3d)	0.001097891	2.326332561 Hartree
75	N5 Ryd(3d)	0.002798119	2.042863059 Hartree
76	C6 Cor(1s)	1.999996624	-10.222132647 Hartree
77	C6 Val(2s)	0.941749862	-0.105032375 Hartree
78	C6 Ryd(3s)	0.001316362	1.052650185 Hartree
79	C6 Ryd(4s)	0.000117616	3.969113474 Hartree
80	C6 Val(2p)	0.933416584	-0.110605220 Hartree
81	C6 Ryd(3p)	0.000882402	0.596552681 Hartree
82	C6 Val(2p)	1.039713047	-0.017484384 Hartree
83	C6 Ryd(3p)	0.007083087	0.932826018 Hartree
84	C6 Val(2p)	1.044363844	0.005152346 Hartree
85	C6 Ryd(3p)	0.008348149	0.720782309 Hartree
86	C6 Ryd(3d)	0.000712401	1.884789607 Hartree
87	C6 Ryd(3d)	0.000614260	1.921205944 Hartree
88	C6 Ryd(3d)	0.001668287	2.404265163 Hartree
89	C6 Ryd(3d)	0.001111450	2.205541170 Hartree
90	C6 Ryd(3d)	0.001163542	2.403066196 Hartree
91	H7 Val(1s)	0.774684164	0.101838428 Hartree
92	H7 Ryd(2s)	0.001099255	0.583132200 Hartree
93	H8 Val(1s)	0.774684164	0.101838428 Hartree
94	H8 Ryd(2s)	0.001099255	0.583132200 Hartree
95	H9 Val(1s)	0.756133916	0.100415104 Hartree
96	H9 Ryd(2s)	0.000944452	0.567807811 Hartree
97	H10 Val(1s)	0.756378071	0.098302440 Hartree
98	H10 Ryd(2s)	0.000779543	0.562897371 Hartree
99	H11 Val(1s)	0.756133916	0.100415104 Hartree
100	H11 Ryd(2s)	0.000944452	0.567807811 Hartree

Natural Hybrid Orbitals

Display Range		- / 100
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996312	-10.200136528 Hartree
2	CR(1)C2 s(100.00%)	1.999996430	-10.210191915 Hartree
3	CR(1)C3 s(100.00%)	1.999996312	-10.200136528 Hartree
4	CR(1)C4 s(100.00%)	1.999996624	-10.222132647 Hartree
5	CR(1)N5 s(100.00%)	1.999998263	-14.328543938 Hartree
6	CR(1)C6 s(100.00%)	1.999996624	-10.222132647 Hartree
7	LP(1)N5 s(29.90%)p2.34(69.97%)d0.00(0.13%)	1.925526365	-0.290702599 Hartree
8	BD(1)C1(C2) 1s(35.23%)p1.84(64.71%)d0.00(0.07%)	0.995311115	-0.010510725 Hartree
9	BD(1)C2(C1) 2s(35.23%)p1.84(64.71%)d0.00(0.07%)	1.000594685	-0.013751824 Hartree
10	BD(1)C1(C6) 1s(34.76%)p1.88(65.18%)d0.00(0.07%)	1.025498708	-0.021295453 Hartree
11	BD(1)C6(C1) 6s(38.04%)p1.63(61.89%)d0.00(0.07%)	0.987390617	-0.011290908 Hartree
12	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.009776513	-0.114712525 Hartree
13	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.934039102	-0.112062183 Hartree
14	BD(1)C1(H11) 1s(29.95%)p2.34(69.98%)d0.00(0.07%)	1.239847301	-0.125541371 Hartree
15	BD(1)H11(C1) 11s(100.00%)	0.756131025	0.101475251 Hartree
16	BD(1)C2(C3) 2s(35.23%)p1.84(64.71%)d0.00(0.07%)	1.000594685	-0.013751824 Hartree
17	BD(1)C3(C2) 3s(35.23%)p1.84(64.71%)d0.00(0.07%)	0.995311115	-0.010510725 Hartree
18	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.954621277	-0.115340363 Hartree
19	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.009753358	-0.114363188 Hartree
20	BD(1)C2(H10) 2s(29.48%)p2.39(70.45%)d0.00(0.07%)	1.240802408	-0.129849195 Hartree
21	BD(1)H10(C2) 10s(100.00%)	0.756376098	0.099177099 Hartree
22	BD(1)C3(C4) 3s(34.76%)p1.88(65.18%)d0.00(0.07%)	1.025498708	-0.021295453 Hartree
23	BD(1)C4(C3) 4s(38.04%)p1.63(61.89%)d0.00(0.07%)	0.987390617	-0.011290908 Hartree
24	BD(1)C3(H9) 3s(29.95%)p2.34(69.98%)d0.00(0.07%)	1.239847301	-0.125541371 Hartree
25	BD(1)H9(C3) 9s(100.00%)	0.756131025	0.101475251 Hartree
26	BD(1)C4(N5) 4s(31.75%)p2.15(68.13%)d0.00(0.12%)	0.816496432	0.039477054 Hartree
27	BD(1)N5(C4) 5s(35.03%)p1.85(64.80%)d0.00(0.17%)	1.184150267	-0.192029211 Hartree
28	BD(2)C4(N5) 4s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.933897963	-0.110363864 Hartree
29	BD(2)N5(C4) 5s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.151248621	-0.165771250 Hartree
30	BD(1)C4(H8) 4s(30.14%)p2.31(69.78%)d0.00(0.08%)	1.230027620	-0.118317893 Hartree
31	BD(1)H8(C4) 8s(100.00%)	0.774673902	0.103826528 Hartree
32	BD(1)N5(C6) 5s(35.03%)p1.85(64.80%)d0.00(0.17%)	1.184150267	-0.192029211 Hartree
33	BD(1)C6(N5) 6s(31.75%)p2.15(68.13%)d0.00(0.12%)	0.816496432	0.039477054 Hartree
34	BD(1)C6(H7) 6s(30.14%)p2.31(69.78%)d0.00(0.08%)	1.230027620	-0.118317893 Hartree
35	BD(1)H7(C6) 7s(100.00%)	0.774673902	0.103826528 Hartree
36	RY(1)C1 s(0.21%)p99.99(92.15%)d37.15(7.65%)	0.004005664	1.243438021 Hartree
37	RY(2)C1 s(0.62%)p99.99(98.58%)d1.28(0.79%)	0.001807998	0.715335234 Hartree
38	RY(3)C1 s(0.00%)p1.00(14.72%)d5.79(85.28%)	0.000522481	1.729152164 Hartree
39	RY(4)C1 s(0.00%)p1.00(73.12%)d0.37(26.88%)	0.000303327	0.921264470 Hartree
40	RY(5)C1 s(94.92%)p0.02(1.49%)d0.04(3.59%)	0.000240967	1.038713341 Hartree
41	RY(6)C1 s(0.24%)p3.49(0.85%)d99.99(98.90%)	0.000104209	2.348282087 Hartree
42	RY(7)C1 s(86.52%)p0.01(0.77%)d0.15(12.70%)	0.000034705	3.837500585 Hartree
43	RY(8)C1 s(16.42%)p0.38(6.18%)d4.71(77.40%)	0.000025466	2.513964644 Hartree
44	RY(9)C1 s(1.13%)p0.09(0.10%)d87.13(98.76%)	0.000001697	2.242534110 Hartree
45	RY(10)C1 s(0.00%)p1.00(12.20%)d7.20(87.80%)	0.000000000	1.683141068 Hartree
46	RY(1)C2 s(0.24%)p99.99(91.82%)d33.34(7.94%)	0.004837067	1.252211142 Hartree
47	RY(2)C2 s(0.00%)p1.00(99.01%)d0.01(0.99%)	0.002254760	0.691633253 Hartree
48	RY(3)C2 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000661136	1.926561389 Hartree
49	RY(4)C2 s(0.00%)p1.00(85.32%)d0.17(14.68%)	0.000225562	0.742941944 Hartree
50	RY(5)C2 s(98.05%)p0.00(0.40%)d0.02(1.55%)	0.000153932	1.014897501 Hartree
51	RY(6)C2 s(0.00%)p1.00(1.05%)d93.89(98.95%)	0.000110189	2.346121710 Hartree
52	RY(7)C2 s(99.76%)p0.00(0.01%)d0.00(0.23%)	0.000041098	4.134121916 Hartree
53	RY(8)C2 s(0.00%)p1.00(14.56%)d5.87(85.44%)	0.000000000	1.650899320 Hartree
54	RY(9)C2 s(1.16%)p0.21(0.24%)d85.00(98.60%)	0.000000809	2.290406487 Hartree
55	RY(10)C2 s(0.86%)p8.81(7.60%)d99.99(91.54%)	0.000000107	2.166170322 Hartree
56	RY(1)C3 s(0.21%)p99.99(92.15%)d37.15(7.65%)	0.004005664	1.243438021 Hartree
57	RY(2)C3 s(0.62%)p99.99(98.58%)d1.28(0.79%)	0.001807998	0.715335234 Hartree
58	RY(3)C3 s(0.00%)p1.00(22.25%)d3.49(77.75%)	0.000567077	1.624992495 Hartree
59	RY(4)C3 s(0.00%)p1.00(65.59%)d0.52(34.41%)	0.000281887	1.025074801 Hartree
60	RY(5)C3 s(94.92%)p0.02(1.49%)d0.04(3.59%)	0.000240967	1.038713341 Hartree
61	RY(6)C3 s(0.24%)p3.49(0.85%)d99.99(98.90%)	0.000104209	2.348282087 Hartree
62	RY(7)C3 s(86.52%)p0.01(0.77%)d0.15(12.70%)	0.000034705	3.837500585 Hartree
63	RY(8)C3 s(16.42%)p0.38(6.18%)d4.71(77.40%)	0.000025466	2.513964644 Hartree
64	RY(9)C3 s(1.13%)p0.09(0.10%)d87.13(98.76%)	0.000001697	2.242534110 Hartree
65	RY(10)C3 s(0.00%)p1.00(12.20%)d7.20(87.80%)	0.000000000	1.683141068 Hartree
66	RY(1)C4 s(2.41%)p34.51(83.32%)d5.91(14.26%)	0.006963439	0.974335672 Hartree
67	RY(2)C4 s(1.28%)p74.15(94.78%)d3.08(3.94%)	0.004917660	0.987733847 Hartree
68	RY(3)C4 s(0.00%)p1.00(16.29%)d5.14(83.71%)	0.001288346	1.773525056 Hartree
69	RY(4)C4 s(26.28%)p0.45(11.77%)d2.36(61.95%)	0.000570175	1.798071624 Hartree
70	RY(5)C4 s(0.00%)p1.00(71.78%)d0.39(28.22%)	0.000439337	0.944876165 Hartree
71	RY(6)C4 s(57.28%)p0.04(2.40%)d0.70(40.32%)	0.000190742	1.558629882 Hartree
72	RY(7)C4 s(74.41%)p0.02(1.73%)d0.32(23.86%)	0.000070617	3.489591711 Hartree
73	RY(8)C4 s(36.34%)p0.17(6.10%)d1.58(57.56%)	0.000007766	2.592161991 Hartree
74	RY(9)C4 s(2.07%)p0.04(0.09%)d47.30(97.84%)	0.000000179	2.260487121 Hartree
75	RY(10)C4 s(0.00%)p1.00(12.02%)d7.32(87.98%)	0.000000000	1.683905655 Hartree
76	RY(1)N5 s(2.84%)p33.31(94.75%)d0.85(2.41%)	0.004747314	0.857551203 Hartree
77	RY(2)N5 s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.001957875	1.174550244 Hartree
78	RY(3)N5 s(0.00%)p1.00(0.85%)d99.99(99.15%)	0.000487500	1.930496886 Hartree
79	RY(4)N5 s(0.00%)p1.00(90.64%)d0.10(9.36%)	0.000299970	0.890564298 Hartree
80	RY(5)N5 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.000149459	2.531628429 Hartree
81	RY(6)N5 s(57.86%)p0.01(0.40%)d0.72(41.74%)	0.000031412	1.859542575 Hartree
82	RY(7)N5 s(60.68%)p0.07(4.35%)d0.58(34.96%)	0.000008186	2.501776057 Hartree
83	RY(8)N5 s(0.00%)p1.00(8.72%)d10.47(91.28%)	0.000000000	1.804292276 Hartree
84	RY(9)N5 s(56.26%)p0.01(0.61%)d0.77(43.13%)	0.000000258	3.233374949 Hartree
85	RY(10)N5 s(22.39%)p0.00(0.09%)d3.46(77.52%)	0.000000948	2.459936546 Hartree
86	RY(1)C6 s(2.41%)p34.51(83.32%)d5.91(14.26%)	0.006963439	0.974335672 Hartree
87	RY(2)C6 s(1.28%)p74.15(94.78%)d3.08(3.94%)	0.004917660	0.987733847 Hartree
88	RY(3)C6 s(0.00%)p1.00(10.89%)d8.18(89.11%)	0.001116537	1.854227495 Hartree
89	RY(4)C6 s(26.28%)p0.45(11.77%)d2.36(61.95%)	0.000570175	1.798071624 Hartree
90	RY(5)C6 s(0.00%)p1.00(77.14%)d0.30(22.86%)	0.000470006	0.865872044 Hartree
91	RY(6)C6 s(57.28%)p0.04(2.40%)d0.70(40.32%)	0.000190742	1.558629883 Hartree
92	RY(7)C6 s(74.41%)p0.02(1.73%)d0.32(23.86%)	0.000070617	3.489591711 Hartree
93	RY(8)C6 s(36.34%)p0.17(6.10%)d1.58(57.56%)	0.000007766	2.592161991 Hartree
94	RY(9)C6 s(2.07%)p0.04(0.09%)d47.30(97.84%)	0.000000179	2.260487121 Hartree
95	RY(10)C6 s(0.00%)p1.00(12.02%)d7.32(87.98%)	0.000000000	1.683905655 Hartree
96	RY(1)H7 s(100.00%)	0.001109517	0.581144100 Hartree
97	RY(1)H8 s(100.00%)	0.001109517	0.581144100 Hartree
98	RY(1)H9 s(100.00%)	0.000947343	0.566747664 Hartree
99	RY(1)H10 s(100.00%)	0.000781515	0.562022712 Hartree
100	RY(1)H11 s(100.00%)	0.000947343	0.566747664 Hartree

Natural Bond Orbitals

Display Range		- / 100
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	728	1.999996312	-10.200136528 Hartree
2	CR(1)C2	729	1.999996430	-10.210191915 Hartree
3	CR(1)C3	730	1.999996312	-10.200136528 Hartree
4	CR(1)C4	731	1.999996624	-10.222132647 Hartree
5	CR(1)N5	732	1.999998263	-14.328543938 Hartree
6	CR(1)C6	733	1.999996624	-10.222132647 Hartree
7	LP(1)N5	734	1.925526365	-0.290702599 Hartree
8	BD(1)C1-C2	735, 736	1.981488863	-0.596604047 Hartree
9	BD(1)C1-C6	737, 738	1.987391676	-0.601553442 Hartree
10	BD(2)C1-C6	739, 740	1.638790080	-0.254602327 Hartree
11	BD(1)C1-H11	741, 742	1.983048835	-0.495889009 Hartree
12	BD(1)C2-C3	743, 744	1.981488863	-0.596604047 Hartree
13	BD(2)C2-C3	745, 746	1.648838334	-0.255346834 Hartree
14	BD(1)C2-H10	747, 748	1.984418127	-0.499655014 Hartree
15	BD(1)C3-C4	749, 750	1.987391676	-0.601553442 Hartree
16	BD(1)C3-H9	751, 752	1.983048835	-0.495889009 Hartree
17	BD(1)C4-N5	753, 754	1.986553247	-0.696841191 Hartree
18	BD(2)C4-N5	755, 756	1.711235263	-0.289078493 Hartree
19	BD(1)C4-H8	757, 758	1.983670849	-0.490917218 Hartree
20	BD(1)N5-C6	759, 760	1.986553247	-0.696841191 Hartree
21	BD(1)C6-H7	761, 762	1.983670849	-0.490917218 Hartree
22	BD*(1)C1-C2		0.014416938	0.572341497 Hartree
23	BD*(1)C1-C6		0.025497649	0.568967081 Hartree
24	BD*(2)C1-C6		0.305025535	0.027827619 Hartree
25	BD*(1)C1-H11		0.012929491	0.471822889 Hartree
26	BD*(1)C2-C3		0.014416938	0.572341497 Hartree
27	BD*(2)C2-C3		0.315536301	0.025643283 Hartree
28	BD*(1)C2-H10		0.012760379	0.468982918 Hartree
29	BD*(1)C3-C4		0.025497649	0.568967081 Hartree
30	BD*(1)C3-H9		0.012929491	0.471822889 Hartree
31	BD*(1)C4-N5		0.014093453	0.544289034 Hartree
32	BD*(2)C4-N5		0.373911321	0.012943378 Hartree
33	BD*(1)C4-H8		0.021030673	0.476425853 Hartree
34	BD*(1)N5-C6		0.014093453	0.544289034 Hartree
35	BD*(1)C6-H7		0.021030673	0.476425853 Hartree
36	RY(1)C1	763	0.004005664	1.243438021 Hartree
37	RY(2)C1	764	0.001807998	0.715335234 Hartree
38	RY(3)C1	765	0.000522481	1.729152164 Hartree
39	RY(4)C1	766	0.000303327	0.921264470 Hartree
40	RY(5)C1	767	0.000240967	1.038713341 Hartree
41	RY(6)C1	768	0.000104209	2.348282087 Hartree
42	RY(7)C1	769	0.000034705	3.837500585 Hartree
43	RY(8)C1	770	0.000025466	2.513964644 Hartree
44	RY(9)C1	771	0.000001697	2.242534110 Hartree
45	RY(10)C1	772	0.000000000	1.683141068 Hartree
46	RY(1)C2	773	0.004837067	1.252211142 Hartree
47	RY(2)C2	774	0.002254760	0.691633253 Hartree
48	RY(3)C2	775	0.000661136	1.926561389 Hartree
49	RY(4)C2	776	0.000225562	0.742941944 Hartree
50	RY(5)C2	777	0.000153932	1.014897501 Hartree
51	RY(6)C2	778	0.000110189	2.346121710 Hartree
52	RY(7)C2	779	0.000041098	4.134121916 Hartree
53	RY(8)C2	780	0.000000000	1.650899320 Hartree
54	RY(9)C2	781	0.000000809	2.290406487 Hartree
55	RY(10)C2	782	0.000000107	2.166170322 Hartree
56	RY(1)C3	783	0.004005664	1.243438021 Hartree
57	RY(2)C3	784	0.001807998	0.715335234 Hartree
58	RY(3)C3	785	0.000567077	1.624992495 Hartree
59	RY(4)C3	786	0.000281887	1.025074801 Hartree
60	RY(5)C3	787	0.000240967	1.038713341 Hartree
61	RY(6)C3	788	0.000104209	2.348282087 Hartree
62	RY(7)C3	789	0.000034705	3.837500585 Hartree
63	RY(8)C3	790	0.000025466	2.513964644 Hartree
64	RY(9)C3	791	0.000001697	2.242534110 Hartree
65	RY(10)C3	792	0.000000000	1.683141068 Hartree
66	RY(1)C4	793	0.006963439	0.974335672 Hartree
67	RY(2)C4	794	0.004917660	0.987733847 Hartree
68	RY(3)C4	795	0.001288346	1.773525056 Hartree
69	RY(4)C4	796	0.000570175	1.798071624 Hartree
70	RY(5)C4	797	0.000439337	0.944876165 Hartree
71	RY(6)C4	798	0.000190742	1.558629882 Hartree
72	RY(7)C4	799	0.000070617	3.489591711 Hartree
73	RY(8)C4	800	0.000007766	2.592161991 Hartree
74	RY(9)C4	801	0.000000179	2.260487121 Hartree
75	RY(10)C4	802	0.000000000	1.683905655 Hartree
76	RY(1)N5	803	0.004747314	0.857551203 Hartree
77	RY(2)N5	804	0.001957875	1.174550244 Hartree
78	RY(3)N5	805	0.000487500	1.930496886 Hartree
79	RY(4)N5	806	0.000299970	0.890564298 Hartree
80	RY(5)N5	807	0.000149459	2.531628429 Hartree
81	RY(6)N5	808	0.000031412	1.859542575 Hartree
82	RY(7)N5	809	0.000008186	2.501776057 Hartree
83	RY(8)N5	810	0.000000000	1.804292276 Hartree
84	RY(9)N5	811	0.000000258	3.233374949 Hartree
85	RY(10)N5	812	0.000000948	2.459936546 Hartree
86	RY(1)C6	813	0.006963439	0.974335672 Hartree
87	RY(2)C6	814	0.004917660	0.987733847 Hartree
88	RY(3)C6	815	0.001116537	1.854227495 Hartree
89	RY(4)C6	816	0.000570175	1.798071624 Hartree
90	RY(5)C6	817	0.000470006	0.865872044 Hartree
91	RY(6)C6	818	0.000190742	1.558629883 Hartree
92	RY(7)C6	819	0.000070617	3.489591711 Hartree
93	RY(8)C6	820	0.000007766	2.592161991 Hartree
94	RY(9)C6	821	0.000000179	2.260487121 Hartree
95	RY(10)C6	822	0.000000000	1.683905655 Hartree
96	RY(1)H7	823	0.001109517	0.581144100 Hartree
97	RY(1)H8	824	0.001109517	0.581144100 Hartree
98	RY(1)H9	825	0.000947343	0.566747664 Hartree
99	RY(1)H10	826	0.000781515	0.562022712 Hartree
100	RY(1)H11	827	0.000947343	0.566747664 Hartree

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