WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-237.082470431 Hartree
Dipole Moment	0.0000 Debye
Server	batch (116098)
CPU time	8.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.450095
2	C	-0.055002
3	C	-0.055002
4	C	-0.450095
5	H	0.138207
6	H	0.144931
7	H	0.137145
8	C	-0.450095
9	H	0.138207
10	H	0.137145
11	H	0.144931
12	H	0.114626
13	C	-0.450095
14	H	0.144931
15	H	0.137145
16	H	0.138207
17	H	0.114626
18	H	0.138207
19	H	0.137145
20	H	0.144931

Molecular Orbitals

Display Range		- / 118
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.18293 Hartree
2	BU	2	-10.18274 Hartree
3	BG	2	-10.16767 Hartree
4	AU	2	-10.16767 Hartree
5	BU	2	-10.16767 Hartree
6	AG	2	-10.16766 Hartree
7	AG	2	-0.81122 Hartree
8	BU	2	-0.74153 Hartree
9	AU	2	-0.68619 Hartree
10	BG	2	-0.66279 Hartree
11	AG	2	-0.60283 Hartree
12	BU	2	-0.54322 Hartree
13	BU	2	-0.45144 Hartree
14	AG	2	-0.44965 Hartree
15	AG	2	-0.42549 Hartree
16	AU	2	-0.41632 Hartree
17	BU	2	-0.38749 Hartree
18	BG	2	-0.38352 Hartree
19	AU	2	-0.37339 Hartree
20	BG	2	-0.35837 Hartree
21	AU	2	-0.35061 Hartree
22	BU	2	-0.33585 Hartree
23	AG	2	-0.31393 Hartree
24	BG	2	-0.30728 Hartree
25	AG	2	-0.30207 Hartree
26	AG	0	0.08376 Hartree
27	BU	0	0.11733 Hartree
28	BU	0	0.12937 Hartree
29	AU	0	0.13415 Hartree
30	AG	0	0.14193 Hartree
31	BU	0	0.16133 Hartree
32	AG	0	0.16430 Hartree
33	AU	0	0.17860 Hartree
34	BG	0	0.17993 Hartree
35	AG	0	0.18739 Hartree
36	AU	0	0.18887 Hartree
37	BG	0	0.20556 Hartree
38	BU	0	0.20665 Hartree
39	BU	0	0.23787 Hartree
40	BG	0	0.23792 Hartree
41	AG	0	0.25373 Hartree
42	AU	0	0.26815 Hartree
43	BU	0	0.27820 Hartree
44	BG	0	0.28090 Hartree
45	AU	0	0.49501 Hartree
46	AG	0	0.50451 Hartree
47	BG	0	0.51433 Hartree
48	BU	0	0.51672 Hartree
49	AG	0	0.55013 Hartree
50	BU	0	0.56491 Hartree
51	BU	0	0.62267 Hartree
52	AG	0	0.63151 Hartree
53	AU	0	0.63476 Hartree
54	BG	0	0.67437 Hartree
55	AU	0	0.73752 Hartree
56	AG	0	0.73820 Hartree
57	BU	0	0.74196 Hartree
58	BG	0	0.77887 Hartree
59	BU	0	0.80950 Hartree
60	AG	0	0.83943 Hartree
61	AU	0	0.85235 Hartree
62	AG	0	0.88746 Hartree
63	BU	0	0.88802 Hartree
64	AU	0	0.89883 Hartree
65	BG	0	0.91578 Hartree
66	BG	0	0.91702 Hartree
67	BU	0	0.91825 Hartree
68	AG	0	0.92659 Hartree
69	AU	0	0.93661 Hartree
70	AG	0	0.94277 Hartree
71	BU	0	0.95584 Hartree
72	BG	0	0.96378 Hartree
73	AG	0	0.98838 Hartree
74	AU	0	0.98952 Hartree
75	BU	0	1.01656 Hartree
76	BG	0	1.05577 Hartree
77	AG	0	1.06269 Hartree
78	BU	0	1.33071 Hartree
79	BG	0	1.38407 Hartree
80	BU	0	1.41060 Hartree
81	AU	0	1.41778 Hartree
82	AG	0	1.56968 Hartree
83	AU	0	1.57640 Hartree
84	BG	0	1.57861 Hartree
85	AG	0	1.69342 Hartree
86	BU	0	1.75356 Hartree
87	BG	0	1.79370 Hartree
88	AU	0	1.81677 Hartree
89	AU	0	1.84721 Hartree
90	BG	0	1.91756 Hartree
91	AG	0	1.92039 Hartree
92	BU	0	1.96175 Hartree
93	AG	0	2.01219 Hartree
94	BU	0	2.01331 Hartree
95	AU	0	2.02775 Hartree
96	AG	0	2.07571 Hartree
97	BU	0	2.12130 Hartree
98	BG	0	2.13083 Hartree
99	AG	0	2.17965 Hartree
100	BU	0	2.24875 Hartree
101	AG	0	2.25763 Hartree
102	AU	0	2.26142 Hartree
103	BG	0	2.28291 Hartree
104	AU	0	2.35805 Hartree
105	BU	0	2.41304 Hartree
106	BG	0	2.46016 Hartree
107	AG	0	2.48289 Hartree
108	BU	0	2.52098 Hartree
109	AG	0	2.59531 Hartree
110	AU	0	2.75761 Hartree
111	BU	0	2.76997 Hartree
112	BG	0	2.77595 Hartree
113	AG	0	4.13639 Hartree
114	BU	0	4.25473 Hartree
115	BG	0	4.29098 Hartree
116	AU	0	4.29294 Hartree
117	AG	0	4.47129 Hartree
118	BU	0	4.62542 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67444
2	C	-0.25332
3	C	-0.25332
4	C	-0.67444
5	H	0.23133
6	H	0.23079
7	H	0.22315
8	C	-0.67444
9	H	0.23133
10	H	0.22315
11	H	0.23079
12	H	0.23165
13	C	-0.67444
14	H	0.23079
15	H	0.22315
16	H	0.23133
17	H	0.23165
18	H	0.23133
19	H	0.22315
20	H	0.23079

Natural Atomic Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997194	-10.167646093 Hartree
2	C1 Val(2s)	1.099493161	-0.170936013 Hartree
3	C1 Ryd(3s)	0.000414765	1.379865138 Hartree
4	C1 Ryd(4s)	0.000023737	4.188340353 Hartree
5	C1 Val(2p)	1.229610769	-0.070518770 Hartree
6	C1 Ryd(3p)	0.001363709	0.685334735 Hartree
7	C1 Val(2p)	1.194662499	-0.064823425 Hartree
8	C1 Ryd(3p)	0.001737246	0.713454775 Hartree
9	C1 Val(2p)	1.141299144	-0.053042915 Hartree
10	C1 Ryd(3p)	0.001605590	0.641112792 Hartree
11	C1 Ryd(3d)	0.000680662	1.995050370 Hartree
12	C1 Ryd(3d)	0.000378746	1.934442747 Hartree
13	C1 Ryd(3d)	0.000828738	2.126593836 Hartree
14	C1 Ryd(3d)	0.001204469	2.108214872 Hartree
15	C1 Ryd(3d)	0.001138408	2.139662284 Hartree
16	C2 Cor(1s)	1.999997057	-10.182801051 Hartree
17	C2 Val(2s)	0.977888354	-0.131838155 Hartree
18	C2 Ryd(3s)	0.000889115	1.545514111 Hartree
19	C2 Ryd(4s)	0.000045428	4.362802798 Hartree
20	C2 Val(2p)	1.186867934	-0.061372841 Hartree
21	C2 Ryd(3p)	0.002846341	0.871091819 Hartree
22	C2 Val(2p)	1.039415594	-0.035958444 Hartree
23	C2 Ryd(3p)	0.001755277	0.763721737 Hartree
24	C2 Val(2p)	1.037226957	-0.037151781 Hartree
25	C2 Ryd(3p)	0.002434307	0.805240041 Hartree
26	C2 Ryd(3d)	0.000550425	2.085840595 Hartree
27	C2 Ryd(3d)	0.000314966	1.978547313 Hartree
28	C2 Ryd(3d)	0.000861752	2.271072517 Hartree
29	C2 Ryd(3d)	0.001265659	2.170079058 Hartree
30	C2 Ryd(3d)	0.000962595	2.197220798 Hartree
31	C3 Cor(1s)	1.999997057	-10.182801051 Hartree
32	C3 Val(2s)	0.977888354	-0.131838155 Hartree
33	C3 Ryd(3s)	0.000889115	1.545514111 Hartree
34	C3 Ryd(4s)	0.000045428	4.362802799 Hartree
35	C3 Val(2p)	1.186867934	-0.061372841 Hartree
36	C3 Ryd(3p)	0.002846341	0.871091819 Hartree
37	C3 Val(2p)	1.039415594	-0.035958444 Hartree
38	C3 Ryd(3p)	0.001755277	0.763721737 Hartree
39	C3 Val(2p)	1.037226957	-0.037151781 Hartree
40	C3 Ryd(3p)	0.002434307	0.805240041 Hartree
41	C3 Ryd(3d)	0.000550425	2.085840595 Hartree
42	C3 Ryd(3d)	0.000314966	1.978547313 Hartree
43	C3 Ryd(3d)	0.000861752	2.271072517 Hartree
44	C3 Ryd(3d)	0.001265659	2.170079058 Hartree
45	C3 Ryd(3d)	0.000962595	2.197220798 Hartree
46	C4 Cor(1s)	1.999997194	-10.167646093 Hartree
47	C4 Val(2s)	1.099493161	-0.170936013 Hartree
48	C4 Ryd(3s)	0.000414765	1.379865138 Hartree
49	C4 Ryd(4s)	0.000023737	4.188340353 Hartree
50	C4 Val(2p)	1.229610769	-0.070518770 Hartree
51	C4 Ryd(3p)	0.001363709	0.685334735 Hartree
52	C4 Val(2p)	1.194662499	-0.064823425 Hartree
53	C4 Ryd(3p)	0.001737246	0.713454775 Hartree
54	C4 Val(2p)	1.141299144	-0.053042915 Hartree
55	C4 Ryd(3p)	0.001605590	0.641112792 Hartree
56	C4 Ryd(3d)	0.000680662	1.995050370 Hartree
57	C4 Ryd(3d)	0.000378746	1.934442747 Hartree
58	C4 Ryd(3d)	0.000828738	2.126593836 Hartree
59	C4 Ryd(3d)	0.001204469	2.108214872 Hartree
60	C4 Ryd(3d)	0.001138408	2.139662284 Hartree
61	H5 Val(1s)	0.767761699	0.107276364 Hartree
62	H5 Ryd(2s)	0.000910319	0.680335599 Hartree
63	H6 Val(1s)	0.768529959	0.111098756 Hartree
64	H6 Ryd(2s)	0.000676125	0.716784966 Hartree
65	H7 Val(1s)	0.775598696	0.100935252 Hartree
66	H7 Ryd(2s)	0.001249049	0.685931627 Hartree
67	C8 Cor(1s)	1.999997194	-10.167646093 Hartree
68	C8 Val(2s)	1.099493161	-0.170936013 Hartree
69	C8 Ryd(3s)	0.000414765	1.379865138 Hartree
70	C8 Ryd(4s)	0.000023737	4.188340353 Hartree
71	C8 Val(2p)	1.229610769	-0.070518770 Hartree
72	C8 Ryd(3p)	0.001363709	0.685334735 Hartree
73	C8 Val(2p)	1.194662499	-0.064823425 Hartree
74	C8 Ryd(3p)	0.001737246	0.713454775 Hartree
75	C8 Val(2p)	1.141299144	-0.053042915 Hartree
76	C8 Ryd(3p)	0.001605590	0.641112792 Hartree
77	C8 Ryd(3d)	0.000680662	1.995050370 Hartree
78	C8 Ryd(3d)	0.000378746	1.934442747 Hartree
79	C8 Ryd(3d)	0.000828738	2.126593836 Hartree
80	C8 Ryd(3d)	0.001204469	2.108214872 Hartree
81	C8 Ryd(3d)	0.001138408	2.139662284 Hartree
82	H9 Val(1s)	0.767761699	0.107276364 Hartree
83	H9 Ryd(2s)	0.000910319	0.680335599 Hartree
84	H10 Val(1s)	0.775598696	0.100935252 Hartree
85	H10 Ryd(2s)	0.001249049	0.685931627 Hartree
86	H11 Val(1s)	0.768529959	0.111098756 Hartree
87	H11 Ryd(2s)	0.000676125	0.716784966 Hartree
88	H12 Val(1s)	0.765976141	0.109962247 Hartree
89	H12 Ryd(2s)	0.002372728	0.691286816 Hartree
90	C13 Cor(1s)	1.999997194	-10.167646093 Hartree
91	C13 Val(2s)	1.099493161	-0.170936013 Hartree
92	C13 Ryd(3s)	0.000414765	1.379865138 Hartree
93	C13 Ryd(4s)	0.000023737	4.188340353 Hartree
94	C13 Val(2p)	1.229610769	-0.070518770 Hartree
95	C13 Ryd(3p)	0.001363709	0.685334735 Hartree
96	C13 Val(2p)	1.194662499	-0.064823425 Hartree
97	C13 Ryd(3p)	0.001737246	0.713454775 Hartree
98	C13 Val(2p)	1.141299144	-0.053042915 Hartree
99	C13 Ryd(3p)	0.001605590	0.641112792 Hartree
100	C13 Ryd(3d)	0.000680662	1.995050370 Hartree
101	C13 Ryd(3d)	0.000378746	1.934442747 Hartree
102	C13 Ryd(3d)	0.000828738	2.126593836 Hartree
103	C13 Ryd(3d)	0.001204469	2.108214872 Hartree
104	C13 Ryd(3d)	0.001138408	2.139662284 Hartree
105	H14 Val(1s)	0.768529959	0.111098756 Hartree
106	H14 Ryd(2s)	0.000676125	0.716784966 Hartree
107	H15 Val(1s)	0.775598696	0.100935252 Hartree
108	H15 Ryd(2s)	0.001249049	0.685931627 Hartree
109	H16 Val(1s)	0.767761699	0.107276364 Hartree
110	H16 Ryd(2s)	0.000910319	0.680335599 Hartree
111	H17 Val(1s)	0.765976141	0.109962247 Hartree
112	H17 Ryd(2s)	0.002372728	0.691286816 Hartree
113	H18 Val(1s)	0.767761699	0.107276364 Hartree
114	H18 Ryd(2s)	0.000910319	0.680335599 Hartree
115	H19 Val(1s)	0.775598696	0.100935252 Hartree
116	H19 Ryd(2s)	0.001249049	0.685931627 Hartree
117	H20 Val(1s)	0.768529959	0.111098756 Hartree
118	H20 Ryd(2s)	0.000676125	0.716784966 Hartree

Natural Hybrid Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997194	-10.167646093 Hartree
2	CR(1)C2 s(100.00%)	1.999997057	-10.182801051 Hartree
3	CR(1)C3 s(100.00%)	1.999997057	-10.182801051 Hartree
4	CR(1)C4 s(100.00%)	1.999997194	-10.167646093 Hartree
5	CR(1)C8 s(100.00%)	1.999997194	-10.167646093 Hartree
6	CR(1)C13 s(100.00%)	1.999997194	-10.167646093 Hartree
7	BD(1)C1(C2) 1s(29.03%)p2.44(70.92%)d0.00(0.05%)	0.989524780	-0.047739199 Hartree
8	BD(1)C2(C1) 2s(25.88%)p2.86(74.07%)d0.00(0.05%)	1.008078004	-0.053513567 Hartree
9	BD(1)C1(H18) 1s(23.64%)p3.23(76.28%)d0.00(0.09%)	1.228051308	-0.098199391 Hartree
10	BD(1)H18(C1) 18s(100.00%)	0.767761351	0.107668922 Hartree
11	BD(1)C1(H19) 1s(23.25%)p3.30(76.66%)d0.00(0.09%)	1.224255002	-0.100481832 Hartree
12	BD(1)H19(C1) 19s(100.00%)	0.775596416	0.101932000 Hartree
13	BD(1)C1(H20) 1s(24.04%)p3.16(75.87%)d0.00(0.09%)	1.228063671	-0.097605053 Hartree
14	BD(1)H20(C1) 20s(100.00%)	0.768529902	0.111258287 Hartree
15	BD(1)C2(C3) 2s(26.87%)p2.72(73.08%)d0.00(0.05%)	1.001864266	-0.049900078 Hartree
16	BD(1)C3(C2) 3s(26.87%)p2.72(73.08%)d0.00(0.05%)	1.001864266	-0.049900078 Hartree
17	BD(1)C2(C13) 2s(25.88%)p2.86(74.07%)d0.00(0.05%)	1.008078004	-0.053513567 Hartree
18	BD(1)C13(C2) 13s(29.03%)p2.44(70.92%)d0.00(0.05%)	0.989524780	-0.047739199 Hartree
19	BD(1)C2(H17) 2s(21.40%)p3.67(78.51%)d0.00(0.09%)	1.226713266	-0.095765719 Hartree
20	BD(1)H17(C2) 17s(100.00%)	0.765961023	0.112555822 Hartree
21	BD(1)C3(C4) 3s(25.88%)p2.86(74.07%)d0.00(0.05%)	1.008078004	-0.053513567 Hartree
22	BD(1)C4(C3) 4s(29.03%)p2.44(70.92%)d0.00(0.05%)	0.989524780	-0.047739199 Hartree
23	BD(1)C3(C8) 3s(25.88%)p2.86(74.07%)d0.00(0.05%)	1.008078004	-0.053513567 Hartree
24	BD(1)C8(C3) 8s(29.03%)p2.44(70.92%)d0.00(0.05%)	0.989524780	-0.047739199 Hartree
25	BD(1)C3(H12) 3s(21.40%)p3.67(78.51%)d0.00(0.09%)	1.226713266	-0.095765719 Hartree
26	BD(1)H12(C3) 12s(100.00%)	0.765961023	0.112555822 Hartree
27	BD(1)C4(H5) 4s(23.64%)p3.23(76.28%)d0.00(0.09%)	1.228051308	-0.098199391 Hartree
28	BD(1)H5(C4) 5s(100.00%)	0.767761351	0.107668922 Hartree
29	BD(1)C4(H6) 4s(24.04%)p3.16(75.87%)d0.00(0.09%)	1.228063671	-0.097605053 Hartree
30	BD(1)H6(C4) 6s(100.00%)	0.768529902	0.111258287 Hartree
31	BD(1)C4(H7) 4s(23.25%)p3.30(76.66%)d0.00(0.09%)	1.224255002	-0.100481832 Hartree
32	BD(1)H7(C4) 7s(100.00%)	0.775596416	0.101932000 Hartree
33	BD(1)C8(H9) 8s(23.64%)p3.23(76.28%)d0.00(0.09%)	1.228051308	-0.098199391 Hartree
34	BD(1)H9(C8) 9s(100.00%)	0.767761351	0.107668922 Hartree
35	BD(1)C8(H10) 8s(23.25%)p3.30(76.66%)d0.00(0.09%)	1.224255002	-0.100481832 Hartree
36	BD(1)H10(C8) 10s(100.00%)	0.775596416	0.101932000 Hartree
37	BD(1)C8(H11) 8s(24.04%)p3.16(75.87%)d0.00(0.09%)	1.228063671	-0.097605053 Hartree
38	BD(1)H11(C8) 11s(100.00%)	0.768529902	0.111258287 Hartree
39	BD(1)C13(H14) 13s(24.04%)p3.16(75.87%)d0.00(0.09%)	1.228063671	-0.097605053 Hartree
40	BD(1)H14(C13) 14s(100.00%)	0.768529902	0.111258287 Hartree
41	BD(1)C13(H15) 13s(23.25%)p3.30(76.66%)d0.00(0.09%)	1.224255002	-0.100481832 Hartree
42	BD(1)H15(C13) 15s(100.00%)	0.775596416	0.101932000 Hartree
43	BD(1)C13(H16) 13s(23.64%)p3.23(76.28%)d0.00(0.09%)	1.228051308	-0.098199391 Hartree
44	BD(1)H16(C13) 16s(100.00%)	0.767761351	0.107668922 Hartree
45	RY(1)C1 s(1.68%)p51.85(87.03%)d6.73(11.29%)	0.002216433	0.947606102 Hartree
46	RY(2)C1 s(3.95%)p21.36(84.49%)d2.92(11.55%)	0.001826118	0.950329932 Hartree
47	RY(3)C1 s(68.17%)p0.30(20.51%)d0.17(11.32%)	0.000378594	1.386048198 Hartree
48	RY(4)C1 s(21.22%)p3.62(76.75%)d0.10(2.03%)	0.000084752	0.932356346 Hartree
49	RY(5)C1 s(1.86%)p3.98(7.42%)d48.71(90.72%)	0.000015785	1.818885313 Hartree
50	RY(6)C1 s(1.01%)p2.67(2.70%)d95.17(96.29%)	0.000012779	1.945184717 Hartree
51	RY(7)C1 s(3.84%)p2.34(8.99%)d22.69(87.17%)	0.000006913	1.881682166 Hartree
52	RY(8)C1 s(3.25%)p0.36(1.16%)d29.42(95.59%)	0.000003937	2.117173799 Hartree
53	RY(9)C1 s(38.21%)p0.14(5.30%)d1.48(56.49%)	0.000000704	2.826314081 Hartree
54	RY(10)C1 s(56.85%)p0.10(5.93%)d0.65(37.23%)	0.000000869	3.091195600 Hartree
55	RY(1)C2 s(8.61%)p9.52(82.01%)d1.09(9.37%)	0.003651061	1.170961375 Hartree
56	RY(2)C2 s(0.00%)p1.00(92.66%)d0.08(7.34%)	0.002505950	0.957451376 Hartree
57	RY(3)C2 s(0.21%)p99.99(84.79%)d70.29(14.99%)	0.001338911	1.012869467 Hartree
58	RY(4)C2 s(7.99%)p0.24(1.94%)d11.28(90.08%)	0.000360848	2.014040355 Hartree
59	RY(5)C2 s(0.00%)p1.00(2.50%)d39.03(97.50%)	0.000279499	1.944379632 Hartree
60	RY(6)C2 s(72.11%)p0.03(2.26%)d0.36(25.63%)	0.000228456	2.088101634 Hartree
61	RY(7)C2 s(0.00%)p1.00(4.90%)d19.39(95.10%)	0.000120857	2.148610851 Hartree
62	RY(8)C2 s(8.69%)p1.04(9.04%)d9.46(82.27%)	0.000070462	2.085941862 Hartree
63	RY(9)C2 s(49.35%)p0.28(13.91%)d0.74(36.74%)	0.000033127	2.343393111 Hartree
64	RY(10)C2 s(53.01%)p0.12(6.25%)d0.77(40.74%)	0.000001994	3.271752833 Hartree
65	RY(1)C3 s(8.61%)p9.52(82.01%)d1.09(9.37%)	0.003651061	1.170961375 Hartree
66	RY(2)C3 s(0.00%)p1.00(92.66%)d0.08(7.34%)	0.002505950	0.957451376 Hartree
67	RY(3)C3 s(0.21%)p99.99(84.79%)d70.29(14.99%)	0.001338911	1.012869467 Hartree
68	RY(4)C3 s(7.99%)p0.24(1.94%)d11.28(90.08%)	0.000360848	2.014040355 Hartree
69	RY(5)C3 s(0.00%)p1.00(2.50%)d39.03(97.50%)	0.000279499	1.944379632 Hartree
70	RY(6)C3 s(72.11%)p0.03(2.26%)d0.36(25.63%)	0.000228456	2.088101633 Hartree
71	RY(7)C3 s(0.00%)p1.00(4.90%)d19.39(95.10%)	0.000120857	2.148610851 Hartree
72	RY(8)C3 s(8.69%)p1.04(9.04%)d9.46(82.27%)	0.000070462	2.085941862 Hartree
73	RY(9)C3 s(49.35%)p0.28(13.91%)d0.74(36.74%)	0.000033127	2.343393112 Hartree
74	RY(10)C3 s(53.01%)p0.12(6.25%)d0.77(40.74%)	0.000001994	3.271752835 Hartree
75	RY(1)C4 s(1.68%)p51.85(87.03%)d6.73(11.29%)	0.002216433	0.947606102 Hartree
76	RY(2)C4 s(3.95%)p21.36(84.49%)d2.92(11.55%)	0.001826118	0.950329932 Hartree
77	RY(3)C4 s(68.17%)p0.30(20.51%)d0.17(11.32%)	0.000378594	1.386048197 Hartree
78	RY(4)C4 s(21.22%)p3.62(76.75%)d0.10(2.03%)	0.000084752	0.932356345 Hartree
79	RY(5)C4 s(1.86%)p3.98(7.42%)d48.71(90.72%)	0.000015785	1.818885314 Hartree
80	RY(6)C4 s(1.01%)p2.67(2.70%)d95.17(96.29%)	0.000012779	1.945184717 Hartree
81	RY(7)C4 s(3.84%)p2.34(8.99%)d22.69(87.17%)	0.000006913	1.881682167 Hartree
82	RY(8)C4 s(3.25%)p0.36(1.16%)d29.42(95.59%)	0.000003937	2.117173799 Hartree
83	RY(9)C4 s(38.21%)p0.14(5.30%)d1.48(56.49%)	0.000000704	2.826313967 Hartree
84	RY(10)C4 s(56.85%)p0.10(5.93%)d0.65(37.23%)	0.000000869	3.091195715 Hartree
85	RY(1)H5 s(100.00%)	0.000910667	0.679943041 Hartree
86	RY(1)H6 s(100.00%)	0.000676182	0.716625435 Hartree
87	RY(1)H7 s(100.00%)	0.001251330	0.684934879 Hartree
88	RY(1)C8 s(1.68%)p51.85(87.03%)d6.73(11.29%)	0.002216433	0.947606102 Hartree
89	RY(2)C8 s(3.95%)p21.36(84.49%)d2.92(11.55%)	0.001826118	0.950329932 Hartree
90	RY(3)C8 s(68.17%)p0.30(20.51%)d0.17(11.32%)	0.000378594	1.386048197 Hartree
91	RY(4)C8 s(21.22%)p3.62(76.75%)d0.10(2.03%)	0.000084752	0.932356346 Hartree
92	RY(5)C8 s(1.86%)p3.98(7.42%)d48.71(90.72%)	0.000015785	1.818885314 Hartree
93	RY(6)C8 s(1.01%)p2.67(2.70%)d95.17(96.29%)	0.000012779	1.945184717 Hartree
94	RY(7)C8 s(3.84%)p2.34(8.99%)d22.69(87.17%)	0.000006913	1.881682167 Hartree
95	RY(8)C8 s(3.25%)p0.36(1.16%)d29.42(95.59%)	0.000003937	2.117173799 Hartree
96	RY(9)C8 s(38.21%)p0.14(5.30%)d1.48(56.49%)	0.000000704	2.826313947 Hartree
97	RY(10)C8 s(56.85%)p0.10(5.93%)d0.65(37.23%)	0.000000869	3.091195734 Hartree
98	RY(1)H9 s(100.00%)	0.000910667	0.679943041 Hartree
99	RY(1)H10 s(100.00%)	0.001251330	0.684934879 Hartree
100	RY(1)H11 s(100.00%)	0.000676182	0.716625435 Hartree
101	RY(1)H12 s(100.00%)	0.002387847	0.688693241 Hartree
102	RY(1)C13 s(1.68%)p51.85(87.03%)d6.73(11.29%)	0.002216433	0.947606102 Hartree
103	RY(2)C13 s(3.95%)p21.36(84.49%)d2.92(11.55%)	0.001826118	0.950329932 Hartree
104	RY(3)C13 s(68.17%)p0.30(20.51%)d0.17(11.32%)	0.000378594	1.386048197 Hartree
105	RY(4)C13 s(21.22%)p3.62(76.75%)d0.10(2.03%)	0.000084752	0.932356346 Hartree
106	RY(5)C13 s(1.86%)p3.98(7.42%)d48.71(90.72%)	0.000015785	1.818885314 Hartree
107	RY(6)C13 s(1.01%)p2.67(2.70%)d95.17(96.29%)	0.000012779	1.945184717 Hartree
108	RY(7)C13 s(3.84%)p2.34(8.99%)d22.69(87.17%)	0.000006913	1.881682167 Hartree
109	RY(8)C13 s(3.25%)p0.36(1.16%)d29.42(95.59%)	0.000003937	2.117173799 Hartree
110	RY(9)C13 s(38.21%)p0.14(5.30%)d1.48(56.49%)	0.000000704	2.826314021 Hartree
111	RY(10)C13 s(56.85%)p0.10(5.93%)d0.65(37.23%)	0.000000869	3.091195661 Hartree
112	RY(1)H14 s(100.00%)	0.000676182	0.716625435 Hartree
113	RY(1)H15 s(100.00%)	0.001251330	0.684934879 Hartree
114	RY(1)H16 s(100.00%)	0.000910667	0.679943041 Hartree
115	RY(1)H17 s(100.00%)	0.002387847	0.688693241 Hartree
116	RY(1)H18 s(100.00%)	0.000910667	0.679943041 Hartree
117	RY(1)H19 s(100.00%)	0.001251330	0.684934879 Hartree
118	RY(1)H20 s(100.00%)	0.000676182	0.716625435 Hartree

Natural Bond Orbitals

Display Range		- / 118
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	473	1.999997194	-10.167646093 Hartree
2	CR(1)C2	474	1.999997057	-10.182801051 Hartree
3	CR(1)C3	475	1.999997057	-10.182801051 Hartree
4	CR(1)C4	476	1.999997194	-10.167646093 Hartree
5	CR(1)C8	477	1.999997194	-10.167646093 Hartree
6	CR(1)C13	478	1.999997194	-10.167646093 Hartree
7	BD(1)C1-C2	479, 480	1.984523874	-0.494150017 Hartree
8	BD(1)C1-H18	481, 482	1.990184854	-0.453136981 Hartree
9	BD(1)C1-H19	483, 484	1.991024584	-0.452901402 Hartree
10	BD(1)C1-H20	485, 486	1.990492809	-0.455259429 Hartree
11	BD(1)C2-C3	487, 488	1.974513919	-0.486768888 Hartree
12	BD(1)C2-C13	489, 490	1.984523874	-0.494150017 Hartree
13	BD(1)C2-H17	491, 492	1.971555091	-0.440522529 Hartree
14	BD(1)C3-C4	493, 494	1.984523874	-0.494150017 Hartree
15	BD(1)C3-C8	495, 496	1.984523874	-0.494150017 Hartree
16	BD(1)C3-H12	497, 498	1.971555091	-0.440522529 Hartree
17	BD(1)C4-H5	499, 500	1.990184854	-0.453136981 Hartree
18	BD(1)C4-H6	501, 502	1.990492809	-0.455259429 Hartree
19	BD(1)C4-H7	503, 504	1.991024584	-0.452901402 Hartree
20	BD(1)C8-H9	505, 506	1.990184854	-0.453136981 Hartree
21	BD(1)C8-H10	507, 508	1.991024584	-0.452901402 Hartree
22	BD(1)C8-H11	509, 510	1.990492809	-0.455259429 Hartree
23	BD(1)C13-H14	511, 512	1.990492809	-0.455259429 Hartree
24	BD(1)C13-H15	513, 514	1.991024584	-0.452901402 Hartree
25	BD(1)C13-H16	515, 516	1.990184854	-0.453136981 Hartree
26	BD*(1)C1-C2		0.013078910	0.392897251 Hartree
27	BD*(1)C1-H18		0.005627806	0.462606513 Hartree
28	BD*(1)C1-H19		0.008826833	0.454351569 Hartree
29	BD*(1)C1-H20		0.006100764	0.468912664 Hartree
30	BD*(1)C2-C3		0.029214614	0.386968732 Hartree
31	BD*(1)C2-C13		0.013078910	0.392897251 Hartree
32	BD*(1)C2-H17		0.021119198	0.457312632 Hartree
33	BD*(1)C3-C4		0.013078910	0.392897251 Hartree
34	BD*(1)C3-C8		0.013078910	0.392897251 Hartree
35	BD*(1)C3-H12		0.021119198	0.457312632 Hartree
36	BD*(1)C4-H5		0.005627806	0.462606513 Hartree
37	BD*(1)C4-H6		0.006100764	0.468912664 Hartree
38	BD*(1)C4-H7		0.008826833	0.454351569 Hartree
39	BD*(1)C8-H9		0.005627806	0.462606513 Hartree
40	BD*(1)C8-H10		0.008826833	0.454351569 Hartree
41	BD*(1)C8-H11		0.006100764	0.468912664 Hartree
42	BD*(1)C13-H14		0.006100764	0.468912664 Hartree
43	BD*(1)C13-H15		0.008826833	0.454351569 Hartree
44	BD*(1)C13-H16		0.005627806	0.462606513 Hartree
45	RY(1)C1	517	0.002216433	0.947606102 Hartree
46	RY(2)C1	518	0.001826118	0.950329932 Hartree
47	RY(3)C1	519	0.000378594	1.386048198 Hartree
48	RY(4)C1	520	0.000084752	0.932356346 Hartree
49	RY(5)C1	521	0.000015785	1.818885313 Hartree
50	RY(6)C1	522	0.000012779	1.945184717 Hartree
51	RY(7)C1	523	0.000006913	1.881682166 Hartree
52	RY(8)C1	524	0.000003937	2.117173799 Hartree
53	RY(9)C1	525	0.000000704	2.826314081 Hartree
54	RY(10)C1	526	0.000000869	3.091195600 Hartree
55	RY(1)C2	527	0.003651061	1.170961375 Hartree
56	RY(2)C2	528	0.002505950	0.957451376 Hartree
57	RY(3)C2	529	0.001338911	1.012869467 Hartree
58	RY(4)C2	530	0.000360848	2.014040355 Hartree
59	RY(5)C2	531	0.000279499	1.944379632 Hartree
60	RY(6)C2	532	0.000228456	2.088101634 Hartree
61	RY(7)C2	533	0.000120857	2.148610851 Hartree
62	RY(8)C2	534	0.000070462	2.085941862 Hartree
63	RY(9)C2	535	0.000033127	2.343393111 Hartree
64	RY(10)C2	536	0.000001994	3.271752833 Hartree
65	RY(1)C3	537	0.003651061	1.170961375 Hartree
66	RY(2)C3	538	0.002505950	0.957451376 Hartree
67	RY(3)C3	539	0.001338911	1.012869467 Hartree
68	RY(4)C3	540	0.000360848	2.014040355 Hartree
69	RY(5)C3	541	0.000279499	1.944379632 Hartree
70	RY(6)C3	542	0.000228456	2.088101633 Hartree
71	RY(7)C3	543	0.000120857	2.148610851 Hartree
72	RY(8)C3	544	0.000070462	2.085941862 Hartree
73	RY(9)C3	545	0.000033127	2.343393112 Hartree
74	RY(10)C3	546	0.000001994	3.271752835 Hartree
75	RY(1)C4	547	0.002216433	0.947606102 Hartree
76	RY(2)C4	548	0.001826118	0.950329932 Hartree
77	RY(3)C4	549	0.000378594	1.386048197 Hartree
78	RY(4)C4	550	0.000084752	0.932356345 Hartree
79	RY(5)C4	551	0.000015785	1.818885314 Hartree
80	RY(6)C4	552	0.000012779	1.945184717 Hartree
81	RY(7)C4	553	0.000006913	1.881682167 Hartree
82	RY(8)C4	554	0.000003937	2.117173799 Hartree
83	RY(9)C4	555	0.000000704	2.826313967 Hartree
84	RY(10)C4	556	0.000000869	3.091195715 Hartree
85	RY(1)H5	557	0.000910667	0.679943041 Hartree
86	RY(1)H6	558	0.000676182	0.716625435 Hartree
87	RY(1)H7	559	0.001251330	0.684934879 Hartree
88	RY(1)C8	560	0.002216433	0.947606102 Hartree
89	RY(2)C8	561	0.001826118	0.950329932 Hartree
90	RY(3)C8	562	0.000378594	1.386048197 Hartree
91	RY(4)C8	563	0.000084752	0.932356346 Hartree
92	RY(5)C8	564	0.000015785	1.818885314 Hartree
93	RY(6)C8	565	0.000012779	1.945184717 Hartree
94	RY(7)C8	566	0.000006913	1.881682167 Hartree
95	RY(8)C8	567	0.000003937	2.117173799 Hartree
96	RY(9)C8	568	0.000000704	2.826313947 Hartree
97	RY(10)C8	569	0.000000869	3.091195734 Hartree
98	RY(1)H9	570	0.000910667	0.679943041 Hartree
99	RY(1)H10	571	0.001251330	0.684934879 Hartree
100	RY(1)H11	572	0.000676182	0.716625435 Hartree
101	RY(1)H12	573	0.002387847	0.688693241 Hartree
102	RY(1)C13	574	0.002216433	0.947606102 Hartree
103	RY(2)C13	575	0.001826118	0.950329932 Hartree
104	RY(3)C13	576	0.000378594	1.386048197 Hartree
105	RY(4)C13	577	0.000084752	0.932356346 Hartree
106	RY(5)C13	578	0.000015785	1.818885314 Hartree
107	RY(6)C13	579	0.000012779	1.945184717 Hartree
108	RY(7)C13	580	0.000006913	1.881682167 Hartree
109	RY(8)C13	581	0.000003937	2.117173799 Hartree
110	RY(9)C13	582	0.000000704	2.826314021 Hartree
111	RY(10)C13	583	0.000000869	3.091195661 Hartree
112	RY(1)H14	584	0.000676182	0.716625435 Hartree
113	RY(1)H15	585	0.001251330	0.684934879 Hartree
114	RY(1)H16	586	0.000910667	0.679943041 Hartree
115	RY(1)H17	587	0.002387847	0.688693241 Hartree
116	RY(1)H18	588	0.000910667	0.679943041 Hartree
117	RY(1)H19	589	0.001251330	0.684934879 Hartree
118	RY(1)H20	590	0.000676182	0.716625435 Hartree

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