WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2728.62625506 Hartree
Dipole Moment	2.6706 Debye
Server	batch (156185)
CPU time	59.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.192530
2	C	0.023404
3	Br	0.282948
4	H	0.288631
5	C	-0.463974
6	H	0.212017
7	H	0.218435
8	H	0.194096
9	C	-0.476559
10	H	0.245811
11	H	0.215601
12	H	0.214940
13	H	0.237181

Molecular Orbitals

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.16716 Hartree
2	-	2	-62.12906 Hartree
3	-	2	-56.64998 Hartree
4	-	2	-56.64718 Hartree
5	-	2	-56.64534 Hartree
6	-	2	-10.53673 Hartree
7	-	2	-10.42443 Hartree
8	-	2	-10.39111 Hartree
9	-	2	-10.36492 Hartree
10	-	2	-8.84130 Hartree
11	-	2	-6.79445 Hartree
12	-	2	-6.78602 Hartree
13	-	2	-6.77933 Hartree
14	-	2	-2.91124 Hartree
15	-	2	-2.90947 Hartree
16	-	2	-2.90422 Hartree
17	-	2	-2.89744 Hartree
18	-	2	-2.89676 Hartree
19	-	2	-1.09221 Hartree
20	-	2	-1.00720 Hartree
21	-	2	-0.87911 Hartree
22	-	2	-0.87100 Hartree
23	-	2	-0.79099 Hartree
24	-	2	-0.69042 Hartree
25	-	2	-0.67084 Hartree
26	-	2	-0.62462 Hartree
27	-	2	-0.61623 Hartree
28	-	2	-0.58325 Hartree
29	-	2	-0.56073 Hartree
30	-	2	-0.55622 Hartree
31	-	2	-0.54794 Hartree
32	-	2	-0.53127 Hartree
33	-	2	-0.50973 Hartree
34	-	0	-0.33774 Hartree
35	-	0	-0.19202 Hartree
36	-	0	-0.08776 Hartree
37	-	0	-0.07342 Hartree
38	-	0	-0.03837 Hartree
39	-	0	-0.03290 Hartree
40	-	0	-0.01465 Hartree
41	-	0	-0.00437 Hartree
42	-	0	0.00040 Hartree
43	-	0	0.02755 Hartree
44	-	0	0.03067 Hartree
45	-	0	0.04404 Hartree
46	-	0	0.05917 Hartree
47	-	0	0.07867 Hartree
48	-	0	0.20984 Hartree
49	-	0	0.23015 Hartree
50	-	0	0.23496 Hartree
51	-	0	0.24763 Hartree
52	-	0	0.25522 Hartree
53	-	0	0.28871 Hartree
54	-	0	0.29749 Hartree
55	-	0	0.31010 Hartree
56	-	0	0.32099 Hartree
57	-	0	0.34960 Hartree
58	-	0	0.38662 Hartree
59	-	0	0.42426 Hartree
60	-	0	0.46665 Hartree
61	-	0	0.50766 Hartree
62	-	0	0.52605 Hartree
63	-	0	0.55073 Hartree
64	-	0	0.60740 Hartree
65	-	0	0.62809 Hartree
66	-	0	0.63492 Hartree
67	-	0	0.67236 Hartree
68	-	0	0.68562 Hartree
69	-	0	0.70623 Hartree
70	-	0	0.71930 Hartree
71	-	0	0.74234 Hartree
72	-	0	0.74653 Hartree
73	-	0	0.74942 Hartree
74	-	0	0.78764 Hartree
75	-	0	0.81409 Hartree
76	-	0	0.91752 Hartree
77	-	0	1.06295 Hartree
78	-	0	1.14501 Hartree
79	-	0	1.24379 Hartree
80	-	0	1.32821 Hartree
81	-	0	1.38264 Hartree
82	-	0	1.41383 Hartree
83	-	0	1.49931 Hartree
84	-	0	1.53144 Hartree
85	-	0	1.58982 Hartree
86	-	0	1.65435 Hartree
87	-	0	1.70408 Hartree
88	-	0	1.73325 Hartree
89	-	0	1.81251 Hartree
90	-	0	1.83151 Hartree
91	-	0	1.93116 Hartree
92	-	0	1.98339 Hartree
93	-	0	2.03245 Hartree
94	-	0	2.06343 Hartree
95	-	0	2.06758 Hartree
96	-	0	2.21125 Hartree
97	-	0	2.26509 Hartree
98	-	0	2.31462 Hartree
99	-	0	2.47414 Hartree
100	-	0	2.49635 Hartree
101	-	0	3.89335 Hartree
102	-	0	3.98533 Hartree
103	-	0	4.09468 Hartree
104	-	0	4.31763 Hartree
105	-	0	8.35447 Hartree
106	-	0	72.64145 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.35447
2	C	-0.00279
3	Br	0.43965
4	H	0.29310
5	C	-0.68213
6	H	0.27265
7	H	0.27944
8	H	0.25746
9	C	-0.64450
10	H	0.29945
11	H	0.26828
12	H	0.26540
13	H	0.30845

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993460	-10.424388477 Hartree
2	C1 Val(2s)	1.017831397	-0.382404517 Hartree
3	C1 Ryd(3s)	0.001254951	1.269410544 Hartree
4	C1 Ryd(4s)	0.000060645	4.151738759 Hartree
5	C1 Val(2p)	1.060459610	-0.286508050 Hartree
6	C1 Ryd(3p)	0.005137148	0.508501085 Hartree
7	C1 Val(2p)	1.027775966	-0.290192917 Hartree
8	C1 Ryd(3p)	0.001107479	0.473513434 Hartree
9	C1 Val(2p)	1.232085197	-0.307054889 Hartree
10	C1 Ryd(3p)	0.004230315	0.680715554 Hartree
11	C1 Ryd(3d)	0.000529999	1.920393344 Hartree
12	C1 Ryd(3d)	0.001260944	1.967777577 Hartree
13	C1 Ryd(3d)	0.000838809	1.715313178 Hartree
14	C1 Ryd(3d)	0.000891529	1.897202261 Hartree
15	C1 Ryd(3d)	0.001008478	1.962063021 Hartree
16	C2 Cor(1s)	1.999995534	-10.536701102 Hartree
17	C2 Val(2s)	1.143505350	-0.525906971 Hartree
18	C2 Ryd(3s)	0.001404570	0.827658770 Hartree
19	C2 Ryd(4s)	0.000064319	3.871459837 Hartree
20	C2 Val(2p)	1.003779208	-0.372520796 Hartree
21	C2 Ryd(3p)	0.004712682	0.480118871 Hartree
22	C2 Val(2p)	0.625844047	-0.396002098 Hartree
23	C2 Ryd(3p)	0.003391938	0.396325609 Hartree
24	C2 Val(2p)	1.209096641	-0.352740446 Hartree
25	C2 Ryd(3p)	0.003871980	0.539766802 Hartree
26	C2 Ryd(3d)	0.001547620	1.596476452 Hartree
27	C2 Ryd(3d)	0.001548420	1.864389319 Hartree
28	C2 Ryd(3d)	0.000416815	1.547224739 Hartree
29	C2 Ryd(3d)	0.001606576	1.788763620 Hartree
30	C2 Ryd(3d)	0.002001782	1.804789740 Hartree
31	Br3 Cor(2s)	1.999999861	-50.492124421 Hartree
32	Br3 Cor(1s)	2.000000000	-475.239488925 Hartree
33	Br3 Cor(3s)	1.999924796	-28.382412928 Hartree
34	Br3 Val(4s)	1.852152592	-0.932225220 Hartree
35	Br3 Ryd(5s)	0.003236084	0.274494267 Hartree
36	Br3 Ryd(6s)	0.000019386	1.633879915 Hartree
37	Br3 Ryd(7s)	0.000001446	46.759661247 Hartree
38	Br3 Ryd(8s)	0.000000205	33.879743033 Hartree
39	Br3 Cor(2p)	1.999999484	-21.711974893 Hartree
40	Br3 Cor(3p)	1.999968308	-41.729654078 Hartree
41	Br3 Val(4p)	1.192187221	-0.460171790 Hartree
42	Br3 Ryd(5p)	0.003256556	0.321827353 Hartree
43	Br3 Cor(2p)	1.999999935	-21.705763312 Hartree
44	Br3 Cor(3p)	1.999995554	-41.727252224 Hartree
45	Br3 Val(4p)	1.616701966	-0.510934455 Hartree
46	Br3 Ryd(5p)	0.000482250	0.319191575 Hartree
47	Br3 Cor(2p)	1.999999866	-21.701131336 Hartree
48	Br3 Cor(3p)	1.999995416	-41.725336482 Hartree
49	Br3 Val(4p)	1.876689059	-0.508320535 Hartree
50	Br3 Ryd(5p)	0.002108740	0.324127562 Hartree
51	Br3 Cor(3d)	1.999994829	-2.908263013 Hartree
52	Br3 Ryd(4d)	0.004369306	0.373236463 Hartree
53	Br3 Cor(3d)	1.999988985	-2.904368245 Hartree
54	Br3 Ryd(4d)	0.003046975	0.509932160 Hartree
55	Br3 Cor(3d)	1.999998248	-2.898652875 Hartree
56	Br3 Ryd(4d)	0.000387363	0.279313885 Hartree
57	Br3 Cor(3d)	1.999982079	-2.908551767 Hartree
58	Br3 Ryd(4d)	0.004390094	0.553543807 Hartree
59	Br3 Cor(3d)	1.999993442	-2.899234852 Hartree
60	Br3 Ryd(4d)	0.001477585	0.408841218 Hartree
61	H4 Val(1s)	0.704929745	-0.107598713 Hartree
62	H4 Ryd(2s)	0.001969988	0.366310496 Hartree
63	C5 Cor(1s)	1.999994239	-10.364879465 Hartree
64	C5 Val(2s)	1.119903778	-0.374109077 Hartree
65	C5 Ryd(3s)	0.000478441	1.082109890 Hartree
66	C5 Ryd(4s)	0.000023287	4.056301218 Hartree
67	C5 Val(2p)	1.115071290	-0.251274032 Hartree
68	C5 Ryd(3p)	0.002233063	0.449435852 Hartree
69	C5 Val(2p)	1.169485581	-0.253389858 Hartree
70	C5 Ryd(3p)	0.002418430	0.493285072 Hartree
71	C5 Val(2p)	1.265955967	-0.266155739 Hartree
72	C5 Ryd(3p)	0.002416162	0.491591616 Hartree
73	C5 Ryd(3d)	0.000872942	1.928933231 Hartree
74	C5 Ryd(3d)	0.000771548	1.853272081 Hartree
75	C5 Ryd(3d)	0.000405185	1.721154284 Hartree
76	C5 Ryd(3d)	0.000775541	1.839883709 Hartree
77	C5 Ryd(3d)	0.001324941	1.962722771 Hartree
78	H6 Val(1s)	0.726831759	-0.046909890 Hartree
79	H6 Ryd(2s)	0.000521933	0.490658731 Hartree
80	H7 Val(1s)	0.720089611	-0.046269789 Hartree
81	H7 Ryd(2s)	0.000471394	0.507084804 Hartree
82	H8 Val(1s)	0.741816774	-0.062851814 Hartree
83	H8 Ryd(2s)	0.000720485	0.506423444 Hartree
84	C9 Cor(1s)	1.999994063	-10.391073337 Hartree
85	C9 Val(2s)	1.147705481	-0.410963912 Hartree
86	C9 Ryd(3s)	0.000620740	1.158588453 Hartree
87	C9 Ryd(4s)	0.000008945	3.951806870 Hartree
88	C9 Val(2p)	1.244556366	-0.289696890 Hartree
89	C9 Ryd(3p)	0.001912879	0.515559615 Hartree
90	C9 Val(2p)	0.970758644	-0.261234615 Hartree
91	C9 Ryd(3p)	0.002030102	0.426165251 Hartree
92	C9 Val(2p)	1.271117336	-0.285330265 Hartree
93	C9 Ryd(3p)	0.001421955	0.479224762 Hartree
94	C9 Ryd(3d)	0.001082356	1.862030453 Hartree
95	C9 Ryd(3d)	0.000983087	1.839690831 Hartree
96	C9 Ryd(3d)	0.000241945	1.680789697 Hartree
97	C9 Ryd(3d)	0.000655448	1.815945130 Hartree
98	C9 Ryd(3d)	0.001408652	1.934736348 Hartree
99	H10 Val(1s)	0.700044120	-0.056407860 Hartree
100	H10 Ryd(2s)	0.000509131	0.492203736 Hartree
101	H11 Val(1s)	0.730978908	-0.063249863 Hartree
102	H11 Ryd(2s)	0.000737386	0.475074670 Hartree
103	H12 Val(1s)	0.733894181	-0.068280282 Hartree
104	H12 Ryd(2s)	0.000702858	0.483927437 Hartree
105	H13 Val(1s)	0.689719375	-0.060931719 Hartree
106	H13 Ryd(2s)	0.001832918	0.443115072 Hartree

Natural Hybrid Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993460	-10.424388477 Hartree
2	CR(1)C2 s(100.00%)	1.999995534	-10.536701102 Hartree
3	CR(1)Br3 s(100.00%)	1.999999861	-50.492124421 Hartree
4	CR(2)Br3 s(100.00%)	2.000000000	-475.239488925 Hartree
5	CR(3)Br3 s(100.00%)	1.999924796	-28.382412928 Hartree
6	CR(4)Br3 s(0.00%)p1.00(100.00%)	1.999999484	-21.711974893 Hartree
7	CR(5)Br3 s(0.00%)p1.00(100.00%)	1.999968308	-41.729654078 Hartree
8	CR(6)Br3 s(0.00%)p1.00(100.00%)	1.999999935	-21.705763312 Hartree
9	CR(7)Br3 s(0.00%)p1.00(100.00%)	1.999995554	-41.727252224 Hartree
10	CR(8)Br3 s(0.00%)p1.00(100.00%)	1.999999866	-21.701131336 Hartree
11	CR(9)Br3 s(0.00%)p1.00(100.00%)	1.999995416	-41.725336482 Hartree
12	CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994829	-2.908263013 Hartree
13	CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988985	-2.904368245 Hartree
14	CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998248	-2.898652875 Hartree
15	CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999982079	-2.908551767 Hartree
16	CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999993442	-2.899234852 Hartree
17	CR(1)C5 s(100.00%)	1.999994239	-10.364879465 Hartree
18	CR(1)C9 s(100.00%)	1.999994063	-10.391073337 Hartree
19	LP(1)Br3 s(86.06%)p0.16(13.93%)d0.00(0.01%)	1.993964823	-0.908389668 Hartree
20	LP(2)Br3 s(0.10%)p99.99(99.85%)d0.44(0.04%)	1.967785535	-0.514419265 Hartree
21	BD(1)C1(C2) 1s(25.99%)p2.84(73.93%)d0.00(0.09%)	0.980357700	-0.291253309 Hartree
22	BD(1)C2(C1) 2s(41.69%)p1.40(58.25%)d0.00(0.06%)	1.038500205	-0.327814417 Hartree
23	BD(1)C1(C5) 1s(27.78%)p2.60(72.18%)d0.00(0.04%)	1.063313858	-0.300840054 Hartree
24	BD(1)C5(C1) 5s(26.15%)p2.82(73.79%)d0.00(0.07%)	0.896197871	-0.241724766 Hartree
25	BD(1)C1(C9) 1s(21.66%)p3.61(78.28%)d0.00(0.06%)	1.003880996	-0.312862205 Hartree
26	BD(1)C9(C1) 9s(24.19%)p3.13(75.74%)d0.00(0.07%)	0.849431946	-0.281882635 Hartree
27	BD(1)C1(H13) 1s(24.57%)p3.07(75.35%)d0.00(0.08%)	1.296822955	-0.344391614 Hartree
28	BD(1)H13(C1) 13s(100.00%)	0.689703365	-0.058085420 Hartree
29	BD(1)C2(Br3) 2s(5.46%)p17.26(94.28%)d0.05(0.26%)	0.704321371	-0.416563456 Hartree
30	BD(1)Br3(C2) 3s(3.30%)p29.22(96.31%)d0.12(0.39%)	1.477333715	-0.498642121 Hartree
31	BD(2)C2(Br3) 2s(19.95%)p4.00(79.83%)d0.01(0.21%)	0.935406712	-0.465383254 Hartree
32	BD(2)Br3(C2) 3s(10.78%)p8.22(88.60%)d0.06(0.62%)	1.118035232	-0.468902504 Hartree
33	BD(1)C2(H4) 2s(32.82%)p2.04(67.09%)d0.00(0.09%)	1.307348308	-0.422300910 Hartree
34	BD(1)H4(C2) 4s(100.00%)	0.704890475	-0.103314615 Hartree
35	BD(1)C5(H6) 5s(24.92%)p3.01(75.00%)d0.00(0.08%)	1.262987503	-0.293995855 Hartree
36	BD(1)H6(C5) 6s(100.00%)	0.726831680	-0.046715390 Hartree
37	BD(1)C5(H7) 5s(24.26%)p3.12(75.65%)d0.00(0.08%)	1.264085885	-0.293731740 Hartree
38	BD(1)H7(C5) 7s(100.00%)	0.720089537	-0.046080510 Hartree
39	BD(1)C5(H8) 5s(24.63%)p3.06(75.28%)d0.00(0.09%)	1.253114151	-0.296499612 Hartree
40	BD(1)H8(C5) 8s(100.00%)	0.741816491	-0.062490705 Hartree
41	BD(1)C9(H10) 9s(23.17%)p3.31(76.74%)d0.00(0.08%)	1.259908791	-0.313397643 Hartree
42	BD(1)H10(C9) 10s(100.00%)	0.700043365	-0.055794614 Hartree
43	BD(1)C9(H11) 9s(26.34%)p2.79(73.58%)d0.00(0.09%)	1.266163083	-0.316214158 Hartree
44	BD(1)H11(C9) 11s(100.00%)	0.730978572	-0.062851219 Hartree
45	BD(1)C9(H12) 9s(26.21%)p2.81(73.70%)d0.00(0.09%)	1.264522167	-0.319043584 Hartree
46	BD(1)H12(C9) 12s(100.00%)	0.733893579	-0.067747343 Hartree
47	RY(1)C1 s(4.86%)p18.78(91.36%)d0.78(3.78%)	0.006190549	0.813484972 Hartree
48	RY(2)C1 s(0.48%)p99.99(90.06%)d19.85(9.47%)	0.001300485	0.651785552 Hartree
49	RY(3)C1 s(2.96%)p28.75(85.24%)d3.98(11.80%)	0.000819936	0.682050475 Hartree
50	RY(4)C1 s(37.45%)p0.07(2.59%)d1.60(59.96%)	0.000730467	1.681536696 Hartree
51	RY(5)C1 s(0.57%)p3.62(2.07%)d99.99(97.36%)	0.000415387	1.775059424 Hartree
52	RY(6)C1 s(2.05%)p5.20(10.68%)d42.52(87.27%)	0.000280198	1.639116817 Hartree
53	RY(7)C1 s(40.87%)p0.09(3.65%)d1.36(55.49%)	0.000197432	1.848594030 Hartree
54	RY(8)C1 s(23.19%)p0.36(8.31%)d2.95(68.50%)	0.000122085	2.167413887 Hartree
55	RY(9)C1 s(41.30%)p0.10(3.94%)d1.33(54.76%)	0.000038532	2.611720788 Hartree
56	RY(10)C1 s(46.26%)p0.05(2.38%)d1.11(51.36%)	0.000001887	2.659052926 Hartree
57	RY(1)C2 s(4.63%)p14.60(67.64%)d5.99(27.73%)	0.006153698	0.734340583 Hartree
58	RY(2)C2 s(0.02%)p99.99(82.15%)d99.99(17.83%)	0.005358842	0.601896860 Hartree
59	RY(3)C2 s(0.16%)p99.99(91.10%)d54.31(8.74%)	0.003748033	0.788248520 Hartree
60	RY(4)C2 s(70.22%)p0.11(7.41%)d0.32(22.38%)	0.001523045	0.984698334 Hartree
61	RY(5)C2 s(25.52%)p0.25(6.50%)d2.66(67.97%)	0.000294540	1.675565689 Hartree
62	RY(6)C2 s(0.32%)p38.13(12.20%)d99.99(87.48%)	0.000066845	1.642550586 Hartree
63	RY(7)C2 s(5.58%)p1.41(7.87%)d15.50(86.55%)	0.000033492	1.531029564 Hartree
64	RY(8)C2 s(11.22%)p0.21(2.35%)d7.70(86.43%)	0.000020549	1.930511871 Hartree
65	RY(9)C2 s(17.76%)p1.18(20.92%)d3.45(61.32%)	0.000013658	1.820050894 Hartree
66	RY(10)C2 s(64.65%)p0.04(2.41%)d0.51(32.94%)	0.000002649	2.992972584 Hartree
67	RY(1)Br3 s(0.89%)p68.92(61.32%)d42.47(37.79%)	0.002069668	0.315932206 Hartree
68	RY(2)Br3 s(1.36%)p26.58(36.23%)d45.79(62.41%)	0.000787979	0.295304874 Hartree
69	RY(3)Br3 s(17.72%)p2.73(48.34%)d1.92(33.94%)	0.000363886	0.261373025 Hartree
70	RY(4)Br3 s(15.82%)p0.57(8.97%)d4.75(75.21%)	0.000068270	0.440326102 Hartree
71	RY(5)Br3 s(9.68%)p4.94(47.84%)d4.39(42.48%)	0.000045620	0.633628705 Hartree
72	RY(6)Br3 s(40.60%)p0.06(2.48%)d1.40(56.92%)	0.000028605	0.932029879 Hartree
73	RY(7)Br3 s(75.33%)p0.17(12.65%)d0.16(12.03%)	0.000011499	3.654714464 Hartree
74	RY(8)Br3 s(10.76%)p1.11(11.97%)d7.18(77.27%)	0.000008858	0.370572988 Hartree
75	RY(9)Br3 s(15.88%)p2.24(35.52%)d3.06(48.61%)	0.000001672	1.423079986 Hartree
76	RY(10)Br3 s(46.65%)p0.49(22.65%)d0.66(30.70%)	0.000000639	13.912660263 Hartree
77	RY(11)Br3 s(97.57%)p0.01(1.03%)d0.01(1.39%)	0.000000127	37.399422498 Hartree
78	RY(12)Br3 s(67.50%)p0.18(12.30%)d0.30(20.21%)	0.000000700	25.977449055 Hartree
79	RY(1)H4 s(100.00%)	0.002009258	0.362026397 Hartree
80	RY(1)C5 s(5.86%)p15.32(89.71%)d0.76(4.43%)	0.002770176	0.629319375 Hartree
81	RY(2)C5 s(0.03%)p99.99(92.55%)d99.99(7.41%)	0.002513331	0.666754699 Hartree
82	RY(3)C5 s(49.68%)p0.92(45.52%)d0.10(4.80%)	0.000303887	0.891217492 Hartree
83	RY(4)C5 s(30.66%)p1.57(48.22%)d0.69(21.12%)	0.000122502	1.154036210 Hartree
84	RY(5)C5 s(1.89%)p3.94(7.44%)d48.01(90.67%)	0.000030818	1.619745840 Hartree
85	RY(6)C5 s(2.88%)p1.68(4.85%)d32.08(92.28%)	0.000004763	1.855533221 Hartree
86	RY(7)C5 s(6.43%)p0.37(2.37%)d14.19(91.20%)	0.000003793	1.828465199 Hartree
87	RY(8)C5 s(30.95%)p0.11(3.37%)d2.12(65.68%)	0.000000218	2.500794981 Hartree
88	RY(9)C5 s(14.29%)p0.15(2.13%)d5.85(83.58%)	0.000001190	2.129452801 Hartree
89	RY(10)C5 s(57.37%)p0.07(4.13%)d0.67(38.50%)	0.000000067	2.584393174 Hartree
90	RY(1)H6 s(100.00%)	0.000522012	0.490464230 Hartree
91	RY(1)H7 s(100.00%)	0.000471468	0.506895524 Hartree
92	RY(1)H8 s(100.00%)	0.000720768	0.506062335 Hartree
93	RY(1)C9 s(5.70%)p15.12(86.14%)d1.43(8.16%)	0.002084784	0.708484340 Hartree
94	RY(2)C9 s(11.93%)p6.44(76.81%)d0.94(11.26%)	0.001816482	0.759723324 Hartree
95	RY(3)C9 s(60.37%)p0.36(21.49%)d0.30(18.14%)	0.000425967	1.199517803 Hartree
96	RY(4)C9 s(7.57%)p10.06(76.09%)d2.16(16.35%)	0.000105742	0.699575634 Hartree
97	RY(5)C9 s(12.71%)p1.64(20.90%)d5.23(66.39%)	0.000022650	1.370998460 Hartree
98	RY(6)C9 s(2.18%)p2.96(6.45%)d41.92(91.37%)	0.000011099	1.681848397 Hartree
99	RY(7)C9 s(1.32%)p2.54(3.37%)d71.97(95.31%)	0.000006926	1.737698116 Hartree
100	RY(8)C9 s(1.20%)p1.59(1.91%)d80.72(96.89%)	0.000003073	1.899514182 Hartree
101	RY(9)C9 s(92.91%)p0.01(0.97%)d0.07(6.12%)	0.000000367	3.753189790 Hartree
102	RY(10)C9 s(4.21%)p1.45(6.12%)d21.30(89.67%)	0.000000858	1.837299701 Hartree
103	RY(1)H10 s(100.00%)	0.000509886	0.491590490 Hartree
104	RY(1)H11 s(100.00%)	0.000737721	0.474676026 Hartree
105	RY(1)H12 s(100.00%)	0.000703460	0.483394497 Hartree
106	RY(1)H13 s(100.00%)	0.001848929	0.440268773 Hartree

Natural Bond Orbitals

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	872	1.999993460	-10.424388477 Hartree
2	CR(1)C2	873	1.999995534	-10.536701102 Hartree
3	CR(1)Br3	874	1.999999861	-50.492124421 Hartree
4	CR(2)Br3	875	2.000000000	-475.239488925 Hartree
5	CR(3)Br3	876	1.999924796	-28.382412928 Hartree
6	CR(4)Br3	877	1.999999484	-21.711974893 Hartree
7	CR(5)Br3	878	1.999968308	-41.729654078 Hartree
8	CR(6)Br3	879	1.999999935	-21.705763312 Hartree
9	CR(7)Br3	880	1.999995554	-41.727252224 Hartree
10	CR(8)Br3	881	1.999999866	-21.701131336 Hartree
11	CR(9)Br3	882	1.999995416	-41.725336482 Hartree
12	CR(10)Br3	883	1.999994829	-2.908263013 Hartree
13	CR(11)Br3	884	1.999988985	-2.904368245 Hartree
14	CR(12)Br3	885	1.999998248	-2.898652875 Hartree
15	CR(13)Br3	886	1.999982079	-2.908551767 Hartree
16	CR(14)Br3	887	1.999993442	-2.899234852 Hartree
17	CR(1)C5	888	1.999994239	-10.364879465 Hartree
18	CR(1)C9	889	1.999994063	-10.391073337 Hartree
19	LP(1)Br3	890	1.993964823	-0.908389668 Hartree
20	LP(2)Br3	891	1.967785535	-0.514419265 Hartree
21	BD(1)C1-C2	892, 893	1.989631080	-0.843312173 Hartree
22	BD(1)C1-C5	894, 895	1.946120962	-0.713270894 Hartree
23	BD(1)C1-C9	896, 897	1.839506620	-0.686013278 Hartree
24	BD(1)C1-H13	898, 899	1.967563092	-0.679155211 Hartree
25	BD(1)C2-Br3	900, 901	1.961340603	-0.619814320 Hartree
26	BD(2)C2-Br3	902, 903	1.958327514	-0.777691289 Hartree
27	BD(1)C2-H4	904, 905	1.989347700	-0.773120723 Hartree
28	BD(1)C5-H6	906, 907	1.985649687	-0.641300189 Hartree
29	BD(1)C5-H7	908, 909	1.980178461	-0.637970134 Hartree
30	BD(1)C5-H8	910, 911	1.989942278	-0.645370050 Hartree
31	BD(1)C9-H10	912, 913	1.954288653	-0.652899992 Hartree
32	BD(1)C9-H11	914, 915	1.992998917	-0.666735793 Hartree
33	BD(1)C9-H12	916, 917	1.993171147	-0.667388267 Hartree
34	BD*(1)C1-C2		0.029226825	0.224244447 Hartree
35	BD*(1)C1-C5		0.013390767	0.170706074 Hartree
36	BD*(1)C1-C9		0.013806322	0.091268437 Hartree
37	BD*(1)C1-H13		0.018963228	0.276678177 Hartree
38	BD*(1)C2-Br3		0.220314484	-0.295391256 Hartree
39	BD*(2)C2-Br3		0.095114430	-0.156594470 Hartree
40	BD*(1)C2-H4		0.022891083	0.247505198 Hartree
41	BD*(1)C5-H6		0.004169496	0.300588945 Hartree
42	BD*(1)C5-H7		0.003996961	0.298157885 Hartree
43	BD*(1)C5-H8		0.004988364	0.286379732 Hartree
44	BD*(1)C9-H10		0.005663503	0.283707735 Hartree
45	BD*(1)C9-H11		0.004142738	0.287670416 Hartree
46	BD*(1)C9-H12		0.005244599	0.280597340 Hartree
47	RY(1)C1	918	0.006190549	0.813484972 Hartree
48	RY(2)C1	919	0.001300485	0.651785552 Hartree
49	RY(3)C1	920	0.000819936	0.682050475 Hartree
50	RY(4)C1	921	0.000730467	1.681536696 Hartree
51	RY(5)C1	922	0.000415387	1.775059424 Hartree
52	RY(6)C1	923	0.000280198	1.639116817 Hartree
53	RY(7)C1	924	0.000197432	1.848594030 Hartree
54	RY(8)C1	925	0.000122085	2.167413887 Hartree
55	RY(9)C1	926	0.000038532	2.611720788 Hartree
56	RY(10)C1	927	0.000001887	2.659052926 Hartree
57	RY(1)C2	928	0.006153698	0.734340583 Hartree
58	RY(2)C2	929	0.005358842	0.601896860 Hartree
59	RY(3)C2	930	0.003748033	0.788248520 Hartree
60	RY(4)C2	931	0.001523045	0.984698334 Hartree
61	RY(5)C2	932	0.000294540	1.675565689 Hartree
62	RY(6)C2	933	0.000066845	1.642550586 Hartree
63	RY(7)C2	934	0.000033492	1.531029564 Hartree
64	RY(8)C2	935	0.000020549	1.930511871 Hartree
65	RY(9)C2	936	0.000013658	1.820050894 Hartree
66	RY(10)C2	937	0.000002649	2.992972584 Hartree
67	RY(1)Br3	938	0.002069668	0.315932206 Hartree
68	RY(2)Br3	939	0.000787979	0.295304874 Hartree
69	RY(3)Br3	940	0.000363886	0.261373025 Hartree
70	RY(4)Br3	941	0.000068270	0.440326102 Hartree
71	RY(5)Br3	942	0.000045620	0.633628705 Hartree
72	RY(6)Br3	943	0.000028605	0.932029879 Hartree
73	RY(7)Br3	944	0.000011499	3.654714464 Hartree
74	RY(8)Br3	945	0.000008858	0.370572988 Hartree
75	RY(9)Br3	946	0.000001672	1.423079986 Hartree
76	RY(10)Br3	947	0.000000639	13.912660263 Hartree
77	RY(11)Br3	948	0.000000127	37.399422498 Hartree
78	RY(12)Br3	949	0.000000700	25.977449055 Hartree
79	RY(1)H4	950	0.002009258	0.362026397 Hartree
80	RY(1)C5	951	0.002770176	0.629319375 Hartree
81	RY(2)C5	952	0.002513331	0.666754699 Hartree
82	RY(3)C5	953	0.000303887	0.891217492 Hartree
83	RY(4)C5	954	0.000122502	1.154036210 Hartree
84	RY(5)C5	955	0.000030818	1.619745840 Hartree
85	RY(6)C5	956	0.000004763	1.855533221 Hartree
86	RY(7)C5	957	0.000003793	1.828465199 Hartree
87	RY(8)C5	958	0.000000218	2.500794981 Hartree
88	RY(9)C5	959	0.000001190	2.129452801 Hartree
89	RY(10)C5	960	0.000000067	2.584393174 Hartree
90	RY(1)H6	961	0.000522012	0.490464230 Hartree
91	RY(1)H7	962	0.000471468	0.506895524 Hartree
92	RY(1)H8	963	0.000720768	0.506062335 Hartree
93	RY(1)C9	964	0.002084784	0.708484340 Hartree
94	RY(2)C9	965	0.001816482	0.759723324 Hartree
95	RY(3)C9	966	0.000425967	1.199517803 Hartree
96	RY(4)C9	967	0.000105742	0.699575634 Hartree
97	RY(5)C9	968	0.000022650	1.370998460 Hartree
98	RY(6)C9	969	0.000011099	1.681848397 Hartree
99	RY(7)C9	970	0.000006926	1.737698116 Hartree
100	RY(8)C9	971	0.000003073	1.899514182 Hartree
101	RY(9)C9	972	0.000000367	3.753189790 Hartree
102	RY(10)C9	973	0.000000858	1.837299701 Hartree
103	RY(1)H10	974	0.000509886	0.491590490 Hartree
104	RY(1)H11	975	0.000737721	0.474676026 Hartree
105	RY(1)H12	976	0.000703460	0.483394497 Hartree
106	RY(1)H13	977	0.001848929	0.440268773 Hartree

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