WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H11N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-251.903828123 Hartree
Dipole Moment	1.1856 Debye
Server	batch (102253)
CPU time	41 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.260487
2	C	-0.256146
3	C	-0.260487
4	C	-0.145169
5	N	-0.524489
6	C	-0.145169
7	H	0.135935
8	H	0.136486
9	H	0.284529
10	H	0.136486
11	H	0.135935
12	H	0.122372
13	H	0.128509
14	H	0.128686
15	H	0.132128
16	H	0.122372
17	H	0.128509

Molecular Orbitals

Display Range		- / 112
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.30917 Hartree
2	-	2	-10.19907 Hartree
3	-	2	-10.19906 Hartree
4	-	2	-10.17844 Hartree
5	-	2	-10.17599 Hartree
6	-	2	-10.17597 Hartree
7	-	2	-0.89882 Hartree
8	-	2	-0.77589 Hartree
9	-	2	-0.74196 Hartree
10	-	2	-0.62762 Hartree
11	-	2	-0.61480 Hartree
12	-	2	-0.56279 Hartree
13	-	2	-0.48392 Hartree
14	-	2	-0.44645 Hartree
15	-	2	-0.44150 Hartree
16	-	2	-0.43489 Hartree
17	-	2	-0.39318 Hartree
18	-	2	-0.37538 Hartree
19	-	2	-0.36664 Hartree
20	-	2	-0.34224 Hartree
21	-	2	-0.34061 Hartree
22	-	2	-0.31836 Hartree
23	-	2	-0.30962 Hartree
24	-	2	-0.20901 Hartree
25	-	0	0.08254 Hartree
26	-	0	0.10886 Hartree
27	-	0	0.13252 Hartree
28	-	0	0.13378 Hartree
29	-	0	0.15737 Hartree
30	-	0	0.16397 Hartree
31	-	0	0.17230 Hartree
32	-	0	0.17374 Hartree
33	-	0	0.18012 Hartree
34	-	0	0.18231 Hartree
35	-	0	0.18936 Hartree
36	-	0	0.22537 Hartree
37	-	0	0.23953 Hartree
38	-	0	0.25287 Hartree
39	-	0	0.27270 Hartree
40	-	0	0.28390 Hartree
41	-	0	0.29627 Hartree
42	-	0	0.52412 Hartree
43	-	0	0.52644 Hartree
44	-	0	0.54987 Hartree
45	-	0	0.55423 Hartree
46	-	0	0.57471 Hartree
47	-	0	0.59069 Hartree
48	-	0	0.59140 Hartree
49	-	0	0.64642 Hartree
50	-	0	0.64914 Hartree
51	-	0	0.68575 Hartree
52	-	0	0.70658 Hartree
53	-	0	0.73401 Hartree
54	-	0	0.78634 Hartree
55	-	0	0.80604 Hartree
56	-	0	0.83622 Hartree
57	-	0	0.84297 Hartree
58	-	0	0.85249 Hartree
59	-	0	0.85598 Hartree
60	-	0	0.88647 Hartree
61	-	0	0.90153 Hartree
62	-	0	0.90260 Hartree
63	-	0	0.93172 Hartree
64	-	0	0.94621 Hartree
65	-	0	0.95232 Hartree
66	-	0	0.96632 Hartree
67	-	0	0.97604 Hartree
68	-	0	0.98668 Hartree
69	-	0	1.03517 Hartree
70	-	0	1.13083 Hartree
71	-	0	1.20167 Hartree
72	-	0	1.38592 Hartree
73	-	0	1.38853 Hartree
74	-	0	1.39687 Hartree
75	-	0	1.39883 Hartree
76	-	0	1.45037 Hartree
77	-	0	1.57527 Hartree
78	-	0	1.62825 Hartree
79	-	0	1.71361 Hartree
80	-	0	1.73323 Hartree
81	-	0	1.75753 Hartree
82	-	0	1.87167 Hartree
83	-	0	1.91107 Hartree
84	-	0	1.92910 Hartree
85	-	0	1.93768 Hartree
86	-	0	1.98745 Hartree
87	-	0	2.00470 Hartree
88	-	0	2.02260 Hartree
89	-	0	2.07850 Hartree
90	-	0	2.10909 Hartree
91	-	0	2.12466 Hartree
92	-	0	2.15198 Hartree
93	-	0	2.26234 Hartree
94	-	0	2.27677 Hartree
95	-	0	2.35458 Hartree
96	-	0	2.36365 Hartree
97	-	0	2.39236 Hartree
98	-	0	2.39656 Hartree
99	-	0	2.39923 Hartree
100	-	0	2.45888 Hartree
101	-	0	2.63042 Hartree
102	-	0	2.63550 Hartree
103	-	0	2.68792 Hartree
104	-	0	2.72659 Hartree
105	-	0	2.73494 Hartree
106	-	0	2.81643 Hartree
107	-	0	3.92590 Hartree
108	-	0	4.17778 Hartree
109	-	0	4.23099 Hartree
110	-	0	4.42147 Hartree
111	-	0	4.53164 Hartree
112	-	0	4.54657 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.48080
2	C	-0.46522
3	C	-0.48080
4	C	-0.26598
5	N	-0.69769
6	C	-0.26598
7	H	0.23354
8	H	0.21939
9	H	0.36932
10	H	0.21939
11	H	0.23354
12	H	0.22106
13	H	0.23759
14	H	0.22509
15	H	0.23891
16	H	0.22106
17	H	0.23759

Natural Atomic Orbitals

Display Range		- / 112
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997145	-10.175962565 Hartree
2	C1 Val(2s)	1.049008566	-0.158200668 Hartree
3	C1 Ryd(3s)	0.000597756	1.485537048 Hartree
4	C1 Ryd(4s)	0.000035355	4.265963777 Hartree
5	C1 Val(2p)	1.204646551	-0.068483562 Hartree
6	C1 Ryd(3p)	0.002504705	0.799177112 Hartree
7	C1 Val(2p)	1.075552478	-0.045366881 Hartree
8	C1 Ryd(3p)	0.001267954	0.639019501 Hartree
9	C1 Val(2p)	1.140765299	-0.055916049 Hartree
10	C1 Ryd(3p)	0.002362485	0.727408597 Hartree
11	C1 Ryd(3d)	0.000596741	1.987850454 Hartree
12	C1 Ryd(3d)	0.000808292	2.099449843 Hartree
13	C1 Ryd(3d)	0.000536752	2.039901829 Hartree
14	C1 Ryd(3d)	0.001105455	2.200628221 Hartree
15	C1 Ryd(3d)	0.001016567	2.157137538 Hartree
16	C2 Cor(1s)	1.999997145	-10.178408221 Hartree
17	C2 Val(2s)	1.041483359	-0.155924793 Hartree
18	C2 Ryd(3s)	0.000556993	1.484446062 Hartree
19	C2 Ryd(4s)	0.000038561	4.278652779 Hartree
20	C2 Val(2p)	1.177123999	-0.063550769 Hartree
21	C2 Ryd(3p)	0.001571416	0.702688642 Hartree
22	C2 Val(2p)	1.204071039	-0.067470694 Hartree
23	C2 Ryd(3p)	0.004151630	0.849309914 Hartree
24	C2 Val(2p)	1.030848803	-0.036755147 Hartree
25	C2 Ryd(3p)	0.001288020	0.636946810 Hartree
26	C2 Ryd(3d)	0.000376714	1.963678701 Hartree
27	C2 Ryd(3d)	0.000523682	2.090206033 Hartree
28	C2 Ryd(3d)	0.000471274	2.055007963 Hartree
29	C2 Ryd(3d)	0.001658861	2.203442730 Hartree
30	C2 Ryd(3d)	0.001062739	2.166100973 Hartree
31	C3 Cor(1s)	1.999997145	-10.175962565 Hartree
32	C3 Val(2s)	1.049008566	-0.158200668 Hartree
33	C3 Ryd(3s)	0.000597756	1.485537048 Hartree
34	C3 Ryd(4s)	0.000035355	4.265963777 Hartree
35	C3 Val(2p)	1.204646551	-0.068483562 Hartree
36	C3 Ryd(3p)	0.002504705	0.799177112 Hartree
37	C3 Val(2p)	1.075552478	-0.045366881 Hartree
38	C3 Ryd(3p)	0.001267954	0.639019501 Hartree
39	C3 Val(2p)	1.140765299	-0.055916049 Hartree
40	C3 Ryd(3p)	0.002362485	0.727408597 Hartree
41	C3 Ryd(3d)	0.000596741	1.987850454 Hartree
42	C3 Ryd(3d)	0.000808292	2.099449843 Hartree
43	C3 Ryd(3d)	0.000536752	2.039901829 Hartree
44	C3 Ryd(3d)	0.001105455	2.200628221 Hartree
45	C3 Ryd(3d)	0.001016567	2.157137538 Hartree
46	C4 Cor(1s)	1.999997016	-10.199044853 Hartree
47	C4 Val(2s)	1.021646070	-0.151863217 Hartree
48	C4 Ryd(3s)	0.000989801	1.404262541 Hartree
49	C4 Ryd(4s)	0.000053469	4.314982173 Hartree
50	C4 Val(2p)	1.179009295	-0.070803123 Hartree
51	C4 Ryd(3p)	0.003008495	0.775914498 Hartree
52	C4 Val(2p)	1.038160572	-0.034979365 Hartree
53	C4 Ryd(3p)	0.003402214	0.635495793 Hartree
54	C4 Val(2p)	1.010505533	-0.043369593 Hartree
55	C4 Ryd(3p)	0.003507476	0.752272637 Hartree
56	C4 Ryd(3d)	0.000793334	2.020051461 Hartree
57	C4 Ryd(3d)	0.001081813	2.102297300 Hartree
58	C4 Ryd(3d)	0.001233116	2.071016554 Hartree
59	C4 Ryd(3d)	0.001322522	2.197878395 Hartree
60	C4 Ryd(3d)	0.001272403	2.169431163 Hartree
61	N5 Cor(1s)	1.999998710	-14.309147651 Hartree
62	N5 Val(2s)	1.360784539	-0.412891180 Hartree
63	N5 Ryd(3s)	0.000608940	1.678722425 Hartree
64	N5 Ryd(4s)	0.000017509	3.809220220 Hartree
65	N5 Val(2p)	1.329396434	-0.158785252 Hartree
66	N5 Ryd(3p)	0.002001252	1.007825532 Hartree
67	N5 Val(2p)	1.780249181	-0.199479026 Hartree
68	N5 Ryd(3p)	0.006661232	0.897372682 Hartree
69	N5 Val(2p)	1.209356891	-0.134787110 Hartree
70	N5 Ryd(3p)	0.001909842	0.983626359 Hartree
71	N5 Ryd(3d)	0.001638684	2.020050727 Hartree
72	N5 Ryd(3d)	0.000334841	2.152842094 Hartree
73	N5 Ryd(3d)	0.001688868	2.168228770 Hartree
74	N5 Ryd(3d)	0.002015452	2.083482830 Hartree
75	N5 Ryd(3d)	0.001027936	2.217471743 Hartree
76	C6 Cor(1s)	1.999997016	-10.199044853 Hartree
77	C6 Val(2s)	1.021646070	-0.151863217 Hartree
78	C6 Ryd(3s)	0.000989801	1.404262541 Hartree
79	C6 Ryd(4s)	0.000053469	4.314982173 Hartree
80	C6 Val(2p)	1.179009295	-0.070803123 Hartree
81	C6 Ryd(3p)	0.003008495	0.775914498 Hartree
82	C6 Val(2p)	1.038160572	-0.034979365 Hartree
83	C6 Ryd(3p)	0.003402214	0.635495793 Hartree
84	C6 Val(2p)	1.010505533	-0.043369593 Hartree
85	C6 Ryd(3p)	0.003507476	0.752272637 Hartree
86	C6 Ryd(3d)	0.000793334	2.020051461 Hartree
87	C6 Ryd(3d)	0.001081813	2.102297300 Hartree
88	C6 Ryd(3d)	0.001233116	2.071016554 Hartree
89	C6 Ryd(3d)	0.001322522	2.197878395 Hartree
90	C6 Ryd(3d)	0.001272403	2.169431163 Hartree
91	H7 Val(1s)	0.765342412	0.111965376 Hartree
92	H7 Ryd(2s)	0.001115358	0.644391873 Hartree
93	H8 Val(1s)	0.778641883	0.101046412 Hartree
94	H8 Ryd(2s)	0.001971773	0.679414704 Hartree
95	H9 Val(1s)	0.627950868	0.143420727 Hartree
96	H9 Ryd(2s)	0.002732929	0.695853878 Hartree
97	H10 Val(1s)	0.778641883	0.101046412 Hartree
98	H10 Ryd(2s)	0.001971773	0.679414704 Hartree
99	H11 Val(1s)	0.765342412	0.111965376 Hartree
100	H11 Ryd(2s)	0.001115358	0.644391873 Hartree
101	H12 Val(1s)	0.776859736	0.097203226 Hartree
102	H12 Ryd(2s)	0.002078944	0.681114949 Hartree
103	H13 Val(1s)	0.760890949	0.108740514 Hartree
104	H13 Ryd(2s)	0.001515252	0.662389839 Hartree
105	H14 Val(1s)	0.773014597	0.101039468 Hartree
106	H14 Ryd(2s)	0.001897924	0.683461893 Hartree
107	H15 Val(1s)	0.759970902	0.113571839 Hartree
108	H15 Ryd(2s)	0.001115161	0.659135277 Hartree
109	H16 Val(1s)	0.776859736	0.097203226 Hartree
110	H16 Ryd(2s)	0.002078944	0.681114949 Hartree
111	H17 Val(1s)	0.760890949	0.108740514 Hartree
112	H17 Ryd(2s)	0.001515252	0.662389839 Hartree

Natural Hybrid Orbitals

Display Range		- / 112
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997145	-10.175962565 Hartree
2	CR(1)C2 s(100.00%)	1.999997145	-10.178408221 Hartree
3	CR(1)C3 s(100.00%)	1.999997145	-10.175962565 Hartree
4	CR(1)C4 s(100.00%)	1.999997016	-10.199044853 Hartree
5	CR(1)N5 s(100.00%)	1.999998710	-14.309147651 Hartree
6	CR(1)C6 s(100.00%)	1.999997016	-10.199044853 Hartree
7	LP(1)N5 s(18.70%)p4.34(81.22%)d0.00(0.08%)	1.924493116	-0.249735527 Hartree
8	BD(1)C1(C2) 1s(27.12%)p2.69(72.83%)d0.00(0.05%)	0.999485156	-0.052517893 Hartree
9	BD(1)C2(C1) 2s(26.96%)p2.71(72.99%)d0.00(0.05%)	1.000140949	-0.053594143 Hartree
10	BD(1)C1(C6) 1s(26.81%)p2.73(73.14%)d0.00(0.05%)	1.023140401	-0.057776742 Hartree
11	BD(1)C6(C1) 6s(28.73%)p2.48(71.21%)d0.00(0.06%)	0.996114872	-0.056146662 Hartree
12	BD(1)C1(H16) 1s(22.50%)p3.44(77.41%)d0.00(0.09%)	1.220395689	-0.101258121 Hartree
13	BD(1)H16(C1) 16s(100.00%)	0.776851124	0.099141417 Hartree
14	BD(1)C1(H17) 1s(23.54%)p3.24(76.38%)d0.00(0.09%)	1.231897802	-0.100415599 Hartree
15	BD(1)H17(C1) 17s(100.00%)	0.760887275	0.110027557 Hartree
16	BD(1)C2(C3) 2s(26.96%)p2.71(72.99%)d0.00(0.05%)	1.000140949	-0.053594143 Hartree
17	BD(1)C3(C2) 3s(27.12%)p2.69(72.83%)d0.00(0.05%)	0.999485156	-0.052517893 Hartree
18	BD(1)C2(H14) 2s(22.43%)p3.45(77.48%)d0.00(0.09%)	1.224242171	-0.101083203 Hartree
19	BD(1)H14(C2) 14s(100.00%)	0.773005915	0.102993416 Hartree
20	BD(1)C2(H15) 2s(23.59%)p3.24(76.32%)d0.00(0.09%)	1.234382122	-0.099589829 Hartree
21	BD(1)H15(C2) 15s(100.00%)	0.759969110	0.114472181 Hartree
22	BD(1)C3(C4) 3s(26.81%)p2.73(73.14%)d0.00(0.05%)	1.023140401	-0.057776742 Hartree
23	BD(1)C4(C3) 4s(28.73%)p2.48(71.21%)d0.00(0.06%)	0.996114872	-0.056146662 Hartree
24	BD(1)C3(H12) 3s(22.50%)p3.44(77.41%)d0.00(0.09%)	1.220395689	-0.101258121 Hartree
25	BD(1)H12(C3) 12s(100.00%)	0.776851124	0.099141417 Hartree
26	BD(1)C3(H13) 3s(23.54%)p3.24(76.38%)d0.00(0.09%)	1.231897802	-0.100415599 Hartree
27	BD(1)H13(C3) 13s(100.00%)	0.760887275	0.110027557 Hartree
28	BD(1)C4(N5) 4s(23.68%)p3.22(76.19%)d0.01(0.12%)	0.807644996	-0.013694656 Hartree
29	BD(1)N5(C4) 5s(29.75%)p2.36(70.15%)d0.00(0.10%)	1.198462871	-0.206909760 Hartree
30	BD(1)C4(H10) 4s(23.39%)p3.27(76.51%)d0.00(0.10%)	1.222975299	-0.104527704 Hartree
31	BD(1)H10(C4) 10s(100.00%)	0.778625610	0.103709255 Hartree
32	BD(1)C4(H11) 4s(24.16%)p3.13(75.74%)d0.00(0.09%)	1.230280362	-0.102599815 Hartree
33	BD(1)H11(C4) 11s(100.00%)	0.765339225	0.113154093 Hartree
34	BD(1)N5(C6) 5s(29.75%)p2.36(70.15%)d0.00(0.10%)	1.198462871	-0.206909760 Hartree
35	BD(1)C6(N5) 6s(23.68%)p3.22(76.19%)d0.01(0.12%)	0.807644996	-0.013694656 Hartree
36	BD(1)N5(H9) 5s(21.73%)p3.59(78.12%)d0.01(0.15%)	1.369921224	-0.234656061 Hartree
37	BD(1)H9(N5) 9s(100.00%)	0.627926098	0.147534201 Hartree
38	BD(1)C6(H7) 6s(24.16%)p3.13(75.74%)d0.00(0.09%)	1.230280362	-0.102599815 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.765339225	0.113154093 Hartree
40	BD(1)C6(H8) 6s(23.39%)p3.27(76.51%)d0.00(0.10%)	1.222975299	-0.104527704 Hartree
41	BD(1)H8(C6) 8s(100.00%)	0.778625610	0.103709255 Hartree
42	RY(1)C1 s(2.37%)p37.92(89.86%)d3.28(7.77%)	0.003323887	1.090017119 Hartree
43	RY(2)C1 s(4.32%)p15.80(68.31%)d6.33(27.37%)	0.001109684	1.090803712 Hartree
44	RY(3)C1 s(1.15%)p73.98(85.33%)d11.72(13.51%)	0.000776963	0.858624131 Hartree
45	RY(4)C1 s(87.84%)p0.04(3.32%)d0.10(8.84%)	0.000340281	1.799863202 Hartree
46	RY(5)C1 s(0.13%)p29.35(3.90%)d99.99(95.96%)	0.000151467	1.856936729 Hartree
47	RY(6)C1 s(0.15%)p32.08(4.67%)d99.99(95.18%)	0.000104431	2.134908273 Hartree
48	RY(7)C1 s(1.06%)p14.52(15.42%)d78.63(83.52%)	0.000056414	1.929442442 Hartree
49	RY(8)C1 s(13.33%)p1.68(22.35%)d4.83(64.32%)	0.000016737	1.929694401 Hartree
50	RY(9)C1 s(34.76%)p0.03(0.87%)d1.85(64.37%)	0.000004966	2.486830468 Hartree
51	RY(10)C1 s(54.92%)p0.11(6.20%)d0.71(38.87%)	0.000001077	3.208954638 Hartree
52	RY(1)C2 s(2.06%)p43.19(89.07%)d4.30(8.87%)	0.003776540	1.126796764 Hartree
53	RY(2)C2 s(2.72%)p25.86(70.36%)d9.90(26.92%)	0.001231322	1.078689102 Hartree
54	RY(3)C2 s(0.00%)p1.00(89.98%)d0.11(10.02%)	0.000681648	0.811616339 Hartree
55	RY(4)C2 s(88.84%)p0.02(2.15%)d0.10(9.00%)	0.000314886	1.810769098 Hartree
56	RY(5)C2 s(0.00%)p1.00(1.46%)d67.32(98.54%)	0.000190827	1.882079764 Hartree
57	RY(6)C2 s(0.00%)p1.00(8.62%)d10.60(91.38%)	0.000082682	2.079644281 Hartree
58	RY(7)C2 s(20.85%)p1.00(20.77%)d2.80(58.38%)	0.000037045	2.159413435 Hartree
59	RY(8)C2 s(20.14%)p0.19(3.86%)d3.77(76.01%)	0.000004874	2.045001906 Hartree
60	RY(9)C2 s(1.54%)p4.57(7.05%)d59.24(91.41%)	0.000000882	2.050876075 Hartree
61	RY(10)C2 s(63.89%)p0.11(6.91%)d0.46(29.20%)	0.000000195	3.369753758 Hartree
62	RY(1)C3 s(2.37%)p37.92(89.86%)d3.28(7.77%)	0.003323887	1.090017119 Hartree
63	RY(2)C3 s(4.32%)p15.80(68.31%)d6.33(27.37%)	0.001109684	1.090803712 Hartree
64	RY(3)C3 s(1.15%)p73.98(85.33%)d11.72(13.51%)	0.000776963	0.858624131 Hartree
65	RY(4)C3 s(87.84%)p0.04(3.32%)d0.10(8.84%)	0.000340281	1.799863203 Hartree
66	RY(5)C3 s(0.13%)p29.35(3.90%)d99.99(95.96%)	0.000151467	1.856936729 Hartree
67	RY(6)C3 s(0.15%)p32.08(4.67%)d99.99(95.18%)	0.000104431	2.134908273 Hartree
68	RY(7)C3 s(1.06%)p14.52(15.42%)d78.63(83.52%)	0.000056414	1.929442442 Hartree
69	RY(8)C3 s(13.33%)p1.68(22.35%)d4.83(64.32%)	0.000016737	1.929694400 Hartree
70	RY(9)C3 s(34.76%)p0.03(0.87%)d1.85(64.37%)	0.000004966	2.486830472 Hartree
71	RY(10)C3 s(54.92%)p0.11(6.20%)d0.71(38.87%)	0.000001077	3.208954634 Hartree
72	RY(1)C4 s(3.30%)p25.75(84.91%)d3.58(11.80%)	0.004015260	1.158173842 Hartree
73	RY(2)C4 s(1.59%)p47.46(75.26%)d14.60(23.16%)	0.002809988	0.989055594 Hartree
74	RY(3)C4 s(1.14%)p47.25(54.01%)d39.23(44.85%)	0.001101455	1.358383351 Hartree
75	RY(4)C4 s(9.49%)p2.95(28.04%)d6.58(62.47%)	0.000406318	1.609454253 Hartree
76	RY(5)C4 s(70.84%)p0.01(0.48%)d0.40(28.68%)	0.000342646	1.798250087 Hartree
77	RY(6)C4 s(2.10%)p4.55(9.55%)d42.08(88.35%)	0.000250559	1.949839692 Hartree
78	RY(7)C4 s(9.81%)p2.80(27.44%)d6.40(62.75%)	0.000028214	1.892688101 Hartree
79	RY(8)C4 s(27.62%)p0.21(5.75%)d2.41(66.62%)	0.000010270	2.498439731 Hartree
80	RY(9)C4 s(52.37%)p0.12(6.22%)d0.79(41.41%)	0.000004632	2.925786082 Hartree
81	RY(10)C4 s(21.76%)p0.40(8.68%)d3.20(69.56%)	0.000001242	2.239485323 Hartree
82	RY(1)N5 s(2.02%)p46.65(94.32%)d1.81(3.66%)	0.003829219	0.941458831 Hartree
83	RY(2)N5 s(4.58%)p15.94(73.00%)d4.89(22.42%)	0.001287341	1.325400525 Hartree
84	RY(3)N5 s(0.00%)p1.00(75.54%)d0.32(24.46%)	0.000511326	1.465014880 Hartree
85	RY(4)N5 s(90.19%)p0.06(5.77%)d0.04(4.04%)	0.000480846	1.781103122 Hartree
86	RY(5)N5 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000179414	1.924112336 Hartree
87	RY(6)N5 s(0.00%)p1.00(24.55%)d3.07(75.45%)	0.000036057	1.907325327 Hartree
88	RY(7)N5 s(0.64%)p29.93(19.16%)d99.99(80.20%)	0.000016226	1.868676820 Hartree
89	RY(8)N5 s(51.21%)p0.04(1.92%)d0.92(46.87%)	0.000009124	2.829522799 Hartree
90	RY(9)N5 s(8.75%)p0.52(4.59%)d9.90(86.66%)	0.000001304	2.136844782 Hartree
91	RY(10)N5 s(42.69%)p0.03(1.45%)d1.31(55.86%)	0.000000664	2.831652499 Hartree
92	RY(1)C6 s(3.30%)p25.75(84.91%)d3.58(11.80%)	0.004015260	1.158173842 Hartree
93	RY(2)C6 s(1.59%)p47.46(75.26%)d14.60(23.16%)	0.002809988	0.989055594 Hartree
94	RY(3)C6 s(1.14%)p47.25(54.01%)d39.23(44.85%)	0.001101455	1.358383351 Hartree
95	RY(4)C6 s(9.49%)p2.95(28.04%)d6.58(62.47%)	0.000406318	1.609454253 Hartree
96	RY(5)C6 s(70.84%)p0.01(0.48%)d0.40(28.68%)	0.000342646	1.798250087 Hartree
97	RY(6)C6 s(2.10%)p4.55(9.55%)d42.08(88.35%)	0.000250559	1.949839692 Hartree
98	RY(7)C6 s(9.81%)p2.80(27.44%)d6.40(62.75%)	0.000028214	1.892688101 Hartree
99	RY(8)C6 s(27.62%)p0.21(5.75%)d2.41(66.62%)	0.000010270	2.498439731 Hartree
100	RY(9)C6 s(52.37%)p0.12(6.22%)d0.79(41.41%)	0.000004632	2.925786084 Hartree
101	RY(10)C6 s(21.76%)p0.40(8.68%)d3.20(69.56%)	0.000001242	2.239485322 Hartree
102	RY(1)H7 s(100.00%)	0.001118546	0.643203156 Hartree
103	RY(1)H8 s(100.00%)	0.001988046	0.676751861 Hartree
104	RY(1)H9 s(100.00%)	0.002757699	0.691740405 Hartree
105	RY(1)H10 s(100.00%)	0.001988046	0.676751861 Hartree
106	RY(1)H11 s(100.00%)	0.001118546	0.643203156 Hartree
107	RY(1)H12 s(100.00%)	0.002087556	0.679176757 Hartree
108	RY(1)H13 s(100.00%)	0.001518926	0.661102796 Hartree
109	RY(1)H14 s(100.00%)	0.001906606	0.681507945 Hartree
110	RY(1)H15 s(100.00%)	0.001116953	0.658234934 Hartree
111	RY(1)H16 s(100.00%)	0.002087556	0.679176757 Hartree
112	RY(1)H17 s(100.00%)	0.001518926	0.661102796 Hartree

Natural Bond Orbitals

Display Range		- / 112
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	136	1.999997145	-10.175962565 Hartree
2	CR(1)C2	137	1.999997145	-10.178408221 Hartree
3	CR(1)C3	138	1.999997145	-10.175962565 Hartree
4	CR(1)C4	139	1.999997016	-10.199044853 Hartree
5	CR(1)N5	140	1.999998710	-14.309147651 Hartree
6	CR(1)C6	141	1.999997016	-10.199044853 Hartree
7	LP(1)N5	142	1.924493116	-0.249735527 Hartree
8	BD(1)C1-C2	143, 144	1.985068071	-0.498076991 Hartree
9	BD(1)C1-C6	145, 146	1.989812664	-0.504646932 Hartree
10	BD(1)C1-H16	147, 148	1.981956126	-0.452037031 Hartree
11	BD(1)C1-H17	149, 150	1.980894879	-0.453540765 Hartree
12	BD(1)C2-C3	151, 152	1.985068071	-0.498076991 Hartree
13	BD(1)C2-H14	153, 154	1.981863877	-0.450813189 Hartree
14	BD(1)C2-H15	155, 156	1.983461760	-0.453047999 Hartree
15	BD(1)C3-C4	157, 158	1.989812664	-0.504646932 Hartree
16	BD(1)C3-H12	159, 160	1.981956126	-0.452037031 Hartree
17	BD(1)C3-H13	161, 162	1.980894879	-0.453540765 Hartree
18	BD(1)C4-N5	163, 164	1.989623490	-0.596225838 Hartree
19	BD(1)C4-H10	165, 166	1.981486122	-0.456143730 Hartree
20	BD(1)C4-H11	167, 168	1.983362120	-0.459857393 Hartree
21	BD(1)N5-C6	169, 170	1.989623490	-0.596225838 Hartree
22	BD(1)N5-H9	171, 172	1.981714257	-0.547940378 Hartree
23	BD(1)C6-H7	173, 174	1.983362120	-0.459857393 Hartree
24	BD(1)C6-H8	175, 176	1.981486122	-0.456143730 Hartree
25	BD*(1)C1-C2		0.014558034	0.391964955 Hartree
26	BD*(1)C1-C6		0.029442609	0.390723527 Hartree
27	BD*(1)C1-H16		0.015290688	0.449920327 Hartree
28	BD*(1)C1-H17		0.011890198	0.463152723 Hartree
29	BD*(1)C2-C3		0.014558034	0.391964955 Hartree
30	BD*(1)C2-H14		0.015384209	0.452723403 Hartree
31	BD*(1)C2-H15		0.010889472	0.467930351 Hartree
32	BD*(1)C3-C4		0.029442609	0.390723527 Hartree
33	BD*(1)C3-H12		0.015290688	0.449920327 Hartree
34	BD*(1)C3-H13		0.011890198	0.463152723 Hartree
35	BD*(1)C4-N5		0.016484377	0.375621421 Hartree
36	BD*(1)C4-H10		0.020114787	0.455325281 Hartree
37	BD*(1)C4-H11		0.012257467	0.470411671 Hartree
38	BD*(1)N5-C6		0.016484377	0.375621421 Hartree
39	BD*(1)N5-H9		0.016133065	0.460818517 Hartree
40	BD*(1)C6-H7		0.012257467	0.470411671 Hartree
41	BD*(1)C6-H8		0.020114787	0.455325281 Hartree
42	RY(1)C1	177	0.003323887	1.090017119 Hartree
43	RY(2)C1	178	0.001109684	1.090803712 Hartree
44	RY(3)C1	179	0.000776963	0.858624131 Hartree
45	RY(4)C1	180	0.000340281	1.799863202 Hartree
46	RY(5)C1	181	0.000151467	1.856936729 Hartree
47	RY(6)C1	182	0.000104431	2.134908273 Hartree
48	RY(7)C1	183	0.000056414	1.929442442 Hartree
49	RY(8)C1	184	0.000016737	1.929694401 Hartree
50	RY(9)C1	185	0.000004966	2.486830468 Hartree
51	RY(10)C1	186	0.000001077	3.208954638 Hartree
52	RY(1)C2	187	0.003776540	1.126796764 Hartree
53	RY(2)C2	188	0.001231322	1.078689102 Hartree
54	RY(3)C2	189	0.000681648	0.811616339 Hartree
55	RY(4)C2	190	0.000314886	1.810769098 Hartree
56	RY(5)C2	191	0.000190827	1.882079764 Hartree
57	RY(6)C2	192	0.000082682	2.079644281 Hartree
58	RY(7)C2	193	0.000037045	2.159413435 Hartree
59	RY(8)C2	194	0.000004874	2.045001906 Hartree
60	RY(9)C2	195	0.000000882	2.050876075 Hartree
61	RY(10)C2	196	0.000000195	3.369753758 Hartree
62	RY(1)C3	197	0.003323887	1.090017119 Hartree
63	RY(2)C3	198	0.001109684	1.090803712 Hartree
64	RY(3)C3	199	0.000776963	0.858624131 Hartree
65	RY(4)C3	200	0.000340281	1.799863203 Hartree
66	RY(5)C3	201	0.000151467	1.856936729 Hartree
67	RY(6)C3	202	0.000104431	2.134908273 Hartree
68	RY(7)C3	203	0.000056414	1.929442442 Hartree
69	RY(8)C3	204	0.000016737	1.929694400 Hartree
70	RY(9)C3	205	0.000004966	2.486830472 Hartree
71	RY(10)C3	206	0.000001077	3.208954634 Hartree
72	RY(1)C4	207	0.004015260	1.158173842 Hartree
73	RY(2)C4	208	0.002809988	0.989055594 Hartree
74	RY(3)C4	209	0.001101455	1.358383351 Hartree
75	RY(4)C4	210	0.000406318	1.609454253 Hartree
76	RY(5)C4	211	0.000342646	1.798250087 Hartree
77	RY(6)C4	212	0.000250559	1.949839692 Hartree
78	RY(7)C4	213	0.000028214	1.892688101 Hartree
79	RY(8)C4	214	0.000010270	2.498439731 Hartree
80	RY(9)C4	215	0.000004632	2.925786082 Hartree
81	RY(10)C4	216	0.000001242	2.239485323 Hartree
82	RY(1)N5	217	0.003829219	0.941458831 Hartree
83	RY(2)N5	218	0.001287341	1.325400525 Hartree
84	RY(3)N5	219	0.000511326	1.465014880 Hartree
85	RY(4)N5	220	0.000480846	1.781103122 Hartree
86	RY(5)N5	221	0.000179414	1.924112336 Hartree
87	RY(6)N5	222	0.000036057	1.907325327 Hartree
88	RY(7)N5	223	0.000016226	1.868676820 Hartree
89	RY(8)N5	224	0.000009124	2.829522799 Hartree
90	RY(9)N5	225	0.000001304	2.136844782 Hartree
91	RY(10)N5	226	0.000000664	2.831652499 Hartree
92	RY(1)C6	227	0.004015260	1.158173842 Hartree
93	RY(2)C6	228	0.002809988	0.989055594 Hartree
94	RY(3)C6	229	0.001101455	1.358383351 Hartree
95	RY(4)C6	230	0.000406318	1.609454253 Hartree
96	RY(5)C6	231	0.000342646	1.798250087 Hartree
97	RY(6)C6	232	0.000250559	1.949839692 Hartree
98	RY(7)C6	233	0.000028214	1.892688101 Hartree
99	RY(8)C6	234	0.000010270	2.498439731 Hartree
100	RY(9)C6	235	0.000004632	2.925786084 Hartree
101	RY(10)C6	236	0.000001242	2.239485322 Hartree
102	RY(1)H7	237	0.001118546	0.643203156 Hartree
103	RY(1)H8	238	0.001988046	0.676751861 Hartree
104	RY(1)H9	239	0.002757699	0.691740405 Hartree
105	RY(1)H10	240	0.001988046	0.676751861 Hartree
106	RY(1)H11	241	0.001118546	0.643203156 Hartree
107	RY(1)H12	242	0.002087556	0.679176757 Hartree
108	RY(1)H13	243	0.001518926	0.661102796 Hartree
109	RY(1)H14	244	0.001906606	0.681507945 Hartree
110	RY(1)H15	245	0.001116953	0.658234934 Hartree
111	RY(1)H16	246	0.002087556	0.679176757 Hartree
112	RY(1)H17	247	0.001518926	0.661102796 Hartree

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