WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2728.65470799 Hartree
Dipole Moment	4.1901 Debye
Server	batch (155202)
CPU time	40.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.155370
2	C	-0.312207
3	Br	0.174556
4	H	0.276741
5	H	0.276741
6	C	-0.498287
7	H	0.225266
8	H	0.240896
9	H	0.246525
10	C	-0.498287
11	H	0.240896
12	H	0.225266
13	H	0.246525

Molecular Orbitals

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.14043 Hartree
2	-	2	-62.10231 Hartree
3	-	2	-56.62294 Hartree
4	-	2	-56.61932 Hartree
5	-	2	-56.61809 Hartree
6	-	2	-10.50434 Hartree
7	-	2	-10.46608 Hartree
8	-	2	-10.38852 Hartree
9	-	2	-10.38852 Hartree
10	-	2	-8.81329 Hartree
11	-	2	-6.76804 Hartree
12	-	2	-6.75558 Hartree
13	-	2	-6.75142 Hartree
14	-	2	-2.88361 Hartree
15	-	2	-2.88101 Hartree
16	-	2	-2.87768 Hartree
17	-	2	-2.86775 Hartree
18	-	2	-2.86752 Hartree
19	-	2	-1.09089 Hartree
20	-	2	-0.98108 Hartree
21	-	2	-0.91153 Hartree
22	-	2	-0.89537 Hartree
23	-	2	-0.76624 Hartree
24	-	2	-0.69289 Hartree
25	-	2	-0.67788 Hartree
26	-	2	-0.65496 Hartree
27	-	2	-0.60084 Hartree
28	-	2	-0.59936 Hartree
29	-	2	-0.59203 Hartree
30	-	2	-0.57405 Hartree
31	-	2	-0.56920 Hartree
32	-	2	-0.50845 Hartree
33	-	2	-0.49455 Hartree
34	-	0	-0.29288 Hartree
35	-	0	-0.22389 Hartree
36	-	0	-0.09559 Hartree
37	-	0	-0.06015 Hartree
38	-	0	-0.05791 Hartree
39	-	0	-0.04587 Hartree
40	-	0	-0.02354 Hartree
41	-	0	-0.01177 Hartree
42	-	0	-0.00509 Hartree
43	-	0	-0.00238 Hartree
44	-	0	0.01909 Hartree
45	-	0	0.07455 Hartree
46	-	0	0.09930 Hartree
47	-	0	0.11402 Hartree
48	-	0	0.20326 Hartree
49	-	0	0.22626 Hartree
50	-	0	0.23224 Hartree
51	-	0	0.23555 Hartree
52	-	0	0.27437 Hartree
53	-	0	0.27931 Hartree
54	-	0	0.30786 Hartree
55	-	0	0.30972 Hartree
56	-	0	0.31536 Hartree
57	-	0	0.33775 Hartree
58	-	0	0.35763 Hartree
59	-	0	0.46705 Hartree
60	-	0	0.49310 Hartree
61	-	0	0.50029 Hartree
62	-	0	0.53139 Hartree
63	-	0	0.57088 Hartree
64	-	0	0.57921 Hartree
65	-	0	0.59262 Hartree
66	-	0	0.63816 Hartree
67	-	0	0.63818 Hartree
68	-	0	0.69302 Hartree
69	-	0	0.71146 Hartree
70	-	0	0.71846 Hartree
71	-	0	0.73559 Hartree
72	-	0	0.74965 Hartree
73	-	0	0.76862 Hartree
74	-	0	0.79265 Hartree
75	-	0	0.84077 Hartree
76	-	0	0.96210 Hartree
77	-	0	1.10902 Hartree
78	-	0	1.14766 Hartree
79	-	0	1.18001 Hartree
80	-	0	1.24560 Hartree
81	-	0	1.31222 Hartree
82	-	0	1.45094 Hartree
83	-	0	1.49042 Hartree
84	-	0	1.60990 Hartree
85	-	0	1.63979 Hartree
86	-	0	1.67274 Hartree
87	-	0	1.69951 Hartree
88	-	0	1.78015 Hartree
89	-	0	1.80291 Hartree
90	-	0	1.89383 Hartree
91	-	0	1.95291 Hartree
92	-	0	2.01520 Hartree
93	-	0	2.04717 Hartree
94	-	0	2.07475 Hartree
95	-	0	2.10882 Hartree
96	-	0	2.18296 Hartree
97	-	0	2.20174 Hartree
98	-	0	2.32210 Hartree
99	-	0	2.53102 Hartree
100	-	0	2.55638 Hartree
101	-	0	3.90888 Hartree
102	-	0	4.02961 Hartree
103	-	0	4.07143 Hartree
104	-	0	4.29751 Hartree
105	-	0	8.42264 Hartree
106	-	0	73.36458 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.19722
2	C	-0.44922
3	Br	0.31938
4	H	0.30690
5	H	0.30690
6	C	-0.73474
7	H	0.28474
8	H	0.29754
9	H	0.31187
10	C	-0.73474
11	H	0.29754
12	H	0.28474
13	H	0.31187

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996654	-10.504307387 Hartree
2	C1 Val(2s)	0.983744234	-0.414479741 Hartree
3	C1 Ryd(3s)	0.002077653	0.868946954 Hartree
4	C1 Ryd(4s)	0.000070133	4.159496874 Hartree
5	C1 Val(2p)	0.631774505	-0.361151753 Hartree
6	C1 Ryd(3p)	0.004054696	0.484786377 Hartree
7	C1 Val(2p)	1.057747880	-0.300413265 Hartree
8	C1 Ryd(3p)	0.004487430	0.605152628 Hartree
9	C1 Val(2p)	1.109121146	-0.297848146 Hartree
10	C1 Ryd(3p)	0.004422031	0.678638786 Hartree
11	C1 Ryd(3d)	0.001406946	1.652411243 Hartree
12	C1 Ryd(3d)	0.000611200	1.647299411 Hartree
13	C1 Ryd(3d)	0.000869261	2.077692152 Hartree
14	C1 Ryd(3d)	0.001031724	1.969647212 Hartree
15	C1 Ryd(3d)	0.001365784	2.027315970 Hartree
16	C2 Cor(1s)	1.999996196	-10.466059213 Hartree
17	C2 Val(2s)	1.135833398	-0.471846927 Hartree
18	C2 Ryd(3s)	0.001345606	0.919164076 Hartree
19	C2 Ryd(4s)	0.000024415	3.978740202 Hartree
20	C2 Val(2p)	0.863753937	-0.377037349 Hartree
21	C2 Ryd(3p)	0.001930914	0.405356854 Hartree
22	C2 Val(2p)	1.103833262	-0.313356644 Hartree
23	C2 Ryd(3p)	0.002676140	0.334574032 Hartree
24	C2 Val(2p)	1.327913871	-0.342821670 Hartree
25	C2 Ryd(3p)	0.004758300	0.632260379 Hartree
26	C2 Ryd(3d)	0.001245348	1.616664662 Hartree
27	C2 Ryd(3d)	0.000791007	1.589595772 Hartree
28	C2 Ryd(3d)	0.001110824	1.890319254 Hartree
29	C2 Ryd(3d)	0.001945502	1.884877406 Hartree
30	C2 Ryd(3d)	0.002064483	1.841311653 Hartree
31	Br3 Cor(2s)	1.999999927	-50.702167271 Hartree
32	Br3 Cor(1s)	2.000000000	-475.166046787 Hartree
33	Br3 Cor(3s)	1.999908679	-28.154126194 Hartree
34	Br3 Val(4s)	1.906430433	-0.944310806 Hartree
35	Br3 Ryd(5s)	0.001269943	0.388207637 Hartree
36	Br3 Ryd(6s)	0.000022380	1.497681809 Hartree
37	Br3 Ryd(7s)	0.000000801	13.334008905 Hartree
38	Br3 Ryd(8s)	0.000000110	68.154954620 Hartree
39	Br3 Cor(2p)	1.999999695	-23.852737870 Hartree
40	Br3 Cor(3p)	1.999982172	-39.537537631 Hartree
41	Br3 Val(4p)	1.052986664	-0.449281932 Hartree
42	Br3 Ryd(5p)	0.001740278	0.409494479 Hartree
43	Br3 Cor(2p)	1.999999912	-23.842037737 Hartree
44	Br3 Cor(3p)	1.999990432	-39.532730404 Hartree
45	Br3 Val(4p)	1.721634116	-0.486127512 Hartree
46	Br3 Ryd(5p)	0.000707760	0.374379694 Hartree
47	Br3 Cor(2p)	1.999999928	-23.838276837 Hartree
48	Br3 Cor(3p)	1.999994527	-39.531030660 Hartree
49	Br3 Val(4p)	1.983134660	-0.497416984 Hartree
50	Br3 Ryd(5p)	0.000930053	0.371639448 Hartree
51	Br3 Cor(3d)	1.999996172	-2.881029834 Hartree
52	Br3 Ryd(4d)	0.002855747	0.627242957 Hartree
53	Br3 Cor(3d)	1.999997940	-2.877602706 Hartree
54	Br3 Ryd(4d)	0.001961262	0.427812930 Hartree
55	Br3 Cor(3d)	1.999997091	-2.867842042 Hartree
56	Br3 Ryd(4d)	0.000291854	0.386517677 Hartree
57	Br3 Cor(3d)	1.999992504	-2.881118657 Hartree
58	Br3 Ryd(4d)	0.004576692	0.608851946 Hartree
59	Br3 Cor(3d)	1.999994263	-2.870006494 Hartree
60	Br3 Ryd(4d)	0.002225780	0.469339695 Hartree
61	H4 Val(1s)	0.692346132	-0.078497017 Hartree
62	H4 Ryd(2s)	0.000748964	0.413953296 Hartree
63	H5 Val(1s)	0.692346132	-0.078497017 Hartree
64	H5 Ryd(2s)	0.000748964	0.413953296 Hartree
65	C6 Cor(1s)	1.999997095	-10.388502270 Hartree
66	C6 Val(2s)	1.112730448	-0.395469408 Hartree
67	C6 Ryd(3s)	0.000520101	1.075181610 Hartree
68	C6 Ryd(4s)	0.000029812	4.048362922 Hartree
69	C6 Val(2p)	1.259997636	-0.303081986 Hartree
70	C6 Ryd(3p)	0.001043329	0.444284231 Hartree
71	C6 Val(2p)	1.235488395	-0.289915027 Hartree
72	C6 Ryd(3p)	0.003571244	0.456092395 Hartree
73	C6 Val(2p)	1.114576453	-0.271214528 Hartree
74	C6 Ryd(3p)	0.002370730	0.401010730 Hartree
75	C6 Ryd(3d)	0.000944717	1.859783306 Hartree
76	C6 Ryd(3d)	0.000170671	1.617459105 Hartree
77	C6 Ryd(3d)	0.001243156	1.984515577 Hartree
78	C6 Ryd(3d)	0.001037853	1.810058920 Hartree
79	C6 Ryd(3d)	0.001022211	1.966652113 Hartree
80	H7 Val(1s)	0.714623380	-0.069155120 Hartree
81	H7 Ryd(2s)	0.000636117	0.488973212 Hartree
82	H8 Val(1s)	0.701994551	-0.064735147 Hartree
83	H8 Ryd(2s)	0.000468094	0.487448477 Hartree
84	H9 Val(1s)	0.687501764	-0.088487757 Hartree
85	H9 Ryd(2s)	0.000624020	0.491977557 Hartree
86	C10 Cor(1s)	1.999997095	-10.388502270 Hartree
87	C10 Val(2s)	1.112730448	-0.395469408 Hartree
88	C10 Ryd(3s)	0.000520101	1.075181610 Hartree
89	C10 Ryd(4s)	0.000029812	4.048362921 Hartree
90	C10 Val(2p)	1.259997636	-0.303081986 Hartree
91	C10 Ryd(3p)	0.001043329	0.444284231 Hartree
92	C10 Val(2p)	1.235488395	-0.289915027 Hartree
93	C10 Ryd(3p)	0.003571244	0.456092395 Hartree
94	C10 Val(2p)	1.114576453	-0.271214528 Hartree
95	C10 Ryd(3p)	0.002370730	0.401010730 Hartree
96	C10 Ryd(3d)	0.000944717	1.859783306 Hartree
97	C10 Ryd(3d)	0.000170671	1.617459105 Hartree
98	C10 Ryd(3d)	0.001243156	1.984515577 Hartree
99	C10 Ryd(3d)	0.001037853	1.810058920 Hartree
100	C10 Ryd(3d)	0.001022211	1.966652113 Hartree
101	H11 Val(1s)	0.701994551	-0.064735147 Hartree
102	H11 Ryd(2s)	0.000468094	0.487448477 Hartree
103	H12 Val(1s)	0.714623380	-0.069155120 Hartree
104	H12 Ryd(2s)	0.000636117	0.488973212 Hartree
105	H13 Val(1s)	0.687501764	-0.088487757 Hartree
106	H13 Ryd(2s)	0.000624020	0.491977557 Hartree

Natural Hybrid Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996654	-10.504307387 Hartree
2	CR(1)C2 s(100.00%)	1.999996196	-10.466059213 Hartree
3	CR(1)Br3 s(100.00%)	1.999999927	-50.702167271 Hartree
4	CR(2)Br3 s(100.00%)	2.000000000	-475.166046787 Hartree
5	CR(3)Br3 s(100.00%)	1.999908679	-28.154126194 Hartree
6	CR(4)Br3 s(0.00%)p1.00(100.00%)	1.999999695	-23.852737870 Hartree
7	CR(5)Br3 s(0.00%)p1.00(100.00%)	1.999982172	-39.537537631 Hartree
8	CR(6)Br3 s(0.00%)p1.00(100.00%)	1.999999912	-23.842037737 Hartree
9	CR(7)Br3 s(0.00%)p1.00(100.00%)	1.999990432	-39.532730404 Hartree
10	CR(8)Br3 s(0.00%)p1.00(100.00%)	1.999999928	-23.838276837 Hartree
11	CR(9)Br3 s(0.00%)p1.00(100.00%)	1.999994527	-39.531030660 Hartree
12	CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996172	-2.881029834 Hartree
13	CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997940	-2.877602706 Hartree
14	CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997091	-2.867842042 Hartree
15	CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999992504	-2.881118657 Hartree
16	CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994263	-2.870006494 Hartree
17	CR(1)C6 s(100.00%)	1.999997095	-10.388502270 Hartree
18	CR(1)C10 s(100.00%)	1.999997095	-10.388502270 Hartree
19	LP(1)Br3 s(91.19%)p0.10(8.80%)d0.00(0.00%)	1.997479659	-0.922388138 Hartree
20	LP(2)Br3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.985040924	-0.497673234 Hartree
21	BD(1)C1(C2) 1s(31.31%)p2.19(68.61%)d0.00(0.08%)	1.025686568	-0.337430511 Hartree
22	BD(1)C2(C1) 2s(31.20%)p2.20(68.68%)d0.00(0.12%)	0.980687396	-0.312729275 Hartree
23	BD(1)C1(Br3) 1s(1.39%)p71.02(98.42%)d0.14(0.19%)	0.619798150	-0.363314633 Hartree
24	BD(1)Br3(C1) 3s(1.95%)p50.12(97.80%)d0.13(0.25%)	1.513860874	-0.481284197 Hartree
25	BD(1)C1(C6) 1s(33.83%)p1.95(66.12%)d0.00(0.05%)	1.069779807	-0.330187425 Hartree
26	BD(1)C6(C1) 6s(27.79%)p2.60(72.13%)d0.00(0.08%)	0.934210445	-0.261397135 Hartree
27	BD(1)C1(C10) 1s(33.83%)p1.95(66.12%)d0.00(0.05%)	1.069779807	-0.330187425 Hartree
28	BD(1)C10(C1) 10s(27.79%)p2.60(72.13%)d0.00(0.08%)	0.934210445	-0.261397135 Hartree
29	BD(1)C2(Br3) 2s(8.96%)p10.14(90.85%)d0.02(0.19%)	0.849467350	-0.409166251 Hartree
30	BD(1)Br3(C2) 3s(6.88%)p13.45(92.62%)d0.07(0.49%)	1.180106812	-0.466745560 Hartree
31	BD(1)C2(H4) 2s(29.93%)p2.34(69.98%)d0.00(0.09%)	1.305382415	-0.382241392 Hartree
32	BD(1)H4(C2) 4s(100.00%)	0.692341207	-0.076933354 Hartree
33	BD(1)C2(H5) 2s(29.93%)p2.34(69.98%)d0.00(0.09%)	1.305382415	-0.382241392 Hartree
34	BD(1)H5(C2) 5s(100.00%)	0.692341207	-0.076933354 Hartree
35	BD(1)C6(H7) 6s(25.32%)p2.95(74.60%)d0.00(0.08%)	1.273303733	-0.323678641 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.714623261	-0.068915567 Hartree
37	BD(1)C6(H8) 6s(24.60%)p3.06(75.32%)d0.00(0.08%)	1.276290697	-0.324250699 Hartree
38	BD(1)H8(C6) 8s(100.00%)	0.701994339	-0.064409042 Hartree
39	BD(1)C6(H9) 6s(22.26%)p3.49(77.64%)d0.00(0.09%)	1.245844319	-0.329761617 Hartree
40	BD(1)H9(C6) 9s(100.00%)	0.687500838	-0.087814476 Hartree
41	BD(1)C10(H11) 10s(24.60%)p3.06(75.32%)d0.00(0.08%)	1.276290697	-0.324250699 Hartree
42	BD(1)H11(C10) 11s(100.00%)	0.701994339	-0.064409042 Hartree
43	BD(1)C10(H12) 10s(25.32%)p2.95(74.60%)d0.00(0.08%)	1.273303733	-0.323678641 Hartree
44	BD(1)H12(C10) 12s(100.00%)	0.714623261	-0.068915567 Hartree
45	BD(1)C10(H13) 10s(22.26%)p3.49(77.64%)d0.00(0.09%)	1.245844319	-0.329761617 Hartree
46	BD(1)H13(C10) 13s(100.00%)	0.687500838	-0.087814476 Hartree
47	RY(1)C1 s(23.15%)p2.97(68.74%)d0.35(8.11%)	0.007078925	0.696890700 Hartree
48	RY(2)C1 s(0.00%)p1.00(97.83%)d0.02(2.17%)	0.004493551	0.717174868 Hartree
49	RY(3)C1 s(2.86%)p33.81(96.58%)d0.20(0.56%)	0.003096633	0.601235381 Hartree
50	RY(4)C1 s(7.43%)p0.26(1.95%)d12.19(90.62%)	0.001085296	1.634630889 Hartree
51	RY(5)C1 s(2.76%)p0.50(1.38%)d34.70(95.86%)	0.000717031	2.027209506 Hartree
52	RY(6)C1 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.000591151	1.718627735 Hartree
53	RY(7)C1 s(0.00%)p1.00(1.93%)d50.88(98.07%)	0.000434496	1.964710141 Hartree
54	RY(8)C1 s(67.86%)p0.22(15.02%)d0.25(17.11%)	0.000233428	1.924572475 Hartree
55	RY(9)C1 s(34.43%)p0.49(16.95%)d1.41(48.62%)	0.000009368	1.759048983 Hartree
56	RY(10)C1 s(61.14%)p0.00(0.09%)d0.63(38.77%)	0.000000410	3.114514020 Hartree
57	RY(1)C2 s(0.00%)p1.00(94.27%)d0.06(5.73%)	0.004081465	0.678990413 Hartree
58	RY(2)C2 s(7.87%)p7.43(58.48%)d4.28(33.65%)	0.002894346	0.798289006 Hartree
59	RY(3)C2 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000625485	1.764431600 Hartree
60	RY(4)C2 s(22.98%)p2.73(62.73%)d0.62(14.29%)	0.000411567	0.728667105 Hartree
61	RY(5)C2 s(45.54%)p0.26(12.01%)d0.93(42.45%)	0.000162267	1.312393889 Hartree
62	RY(6)C2 s(11.82%)p4.51(53.24%)d2.96(34.94%)	0.000075345	0.904915962 Hartree
63	RY(7)C2 s(7.14%)p0.97(6.92%)d12.03(85.94%)	0.000030288	1.787053338 Hartree
64	RY(8)C2 s(0.00%)p1.00(5.57%)d16.95(94.43%)	0.000022216	1.663424742 Hartree
65	RY(9)C2 s(24.44%)p0.20(4.97%)d2.89(70.59%)	0.000004249	1.909697271 Hartree
66	RY(10)C2 s(80.19%)p0.03(2.07%)d0.22(17.74%)	0.000000204	3.526316684 Hartree
67	RY(1)Br3 s(15.27%)p2.08(31.80%)d3.47(52.94%)	0.002269541	0.335733375 Hartree
68	RY(2)Br3 s(0.00%)p1.00(39.18%)d1.55(60.82%)	0.001045914	0.328922526 Hartree
69	RY(3)Br3 s(6.31%)p7.12(44.96%)d7.72(48.73%)	0.000517252	0.377602854 Hartree
70	RY(4)Br3 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000226245	0.386073087 Hartree
71	RY(5)Br3 s(30.03%)p0.77(23.13%)d1.56(46.84%)	0.000144039	0.959857871 Hartree
72	RY(6)Br3 s(7.63%)p1.19(9.09%)d10.91(83.28%)	0.000039577	0.573337700 Hartree
73	RY(7)Br3 s(48.93%)p0.90(44.19%)d0.14(6.87%)	0.000023336	0.354595466 Hartree
74	RY(8)Br3 s(91.40%)p0.02(1.65%)d0.08(6.95%)	0.000006306	1.431352767 Hartree
75	RY(9)Br3 s(0.00%)p1.00(60.76%)d0.65(39.24%)	0.000004745	0.471230693 Hartree
76	RY(10)Br3 s(2.84%)p15.72(44.72%)d18.44(52.44%)	0.000002886	1.042063407 Hartree
77	RY(11)Br3 s(99.75%)p0.00(0.10%)d0.00(0.15%)	0.000000042	69.963935604 Hartree
78	RY(12)Br3 s(97.81%)p0.01(1.13%)d0.01(1.07%)	0.000000383	10.816380343 Hartree
79	RY(1)H4 s(100.00%)	0.000753888	0.412389633 Hartree
80	RY(1)H5 s(100.00%)	0.000753888	0.412389633 Hartree
81	RY(1)C6 s(0.93%)p99.99(95.64%)d3.70(3.43%)	0.003422787	0.575073549 Hartree
82	RY(2)C6 s(0.86%)p99.99(90.46%)d10.04(8.68%)	0.001016184	0.615460621 Hartree
83	RY(3)C6 s(44.22%)p1.12(49.50%)d0.14(6.27%)	0.000426844	0.849045650 Hartree
84	RY(4)C6 s(26.93%)p1.20(32.33%)d1.51(40.74%)	0.000149466	1.323315202 Hartree
85	RY(5)C6 s(11.59%)p1.56(18.13%)d6.06(70.28%)	0.000056484	1.685176280 Hartree
86	RY(6)C6 s(15.19%)p0.05(0.77%)d5.53(84.03%)	0.000012896	2.059827089 Hartree
87	RY(7)C6 s(1.52%)p2.89(4.40%)d61.87(94.08%)	0.000008797	1.750970814 Hartree
88	RY(8)C6 s(17.72%)p0.22(3.93%)d4.42(78.35%)	0.000002824	1.768943608 Hartree
89	RY(9)C6 s(75.56%)p0.04(2.88%)d0.29(21.55%)	0.000000856	3.152772519 Hartree
90	RY(10)C6 s(5.49%)p0.41(2.27%)d16.80(92.24%)	0.000000424	1.862222719 Hartree
91	RY(1)H7 s(100.00%)	0.000636235	0.488733658 Hartree
92	RY(1)H8 s(100.00%)	0.000468306	0.487122373 Hartree
93	RY(1)H9 s(100.00%)	0.000624946	0.491304275 Hartree
94	RY(1)C10 s(0.93%)p99.99(95.64%)d3.70(3.43%)	0.003422787	0.575073549 Hartree
95	RY(2)C10 s(0.86%)p99.99(90.46%)d10.04(8.68%)	0.001016184	0.615460621 Hartree
96	RY(3)C10 s(44.22%)p1.12(49.50%)d0.14(6.27%)	0.000426844	0.849045650 Hartree
97	RY(4)C10 s(26.93%)p1.20(32.33%)d1.51(40.74%)	0.000149466	1.323315202 Hartree
98	RY(5)C10 s(11.59%)p1.56(18.13%)d6.06(70.28%)	0.000056484	1.685176280 Hartree
99	RY(6)C10 s(15.19%)p0.05(0.77%)d5.53(84.03%)	0.000012896	2.059827089 Hartree
100	RY(7)C10 s(1.52%)p2.89(4.40%)d61.87(94.08%)	0.000008797	1.750970814 Hartree
101	RY(8)C10 s(17.72%)p0.22(3.93%)d4.42(78.35%)	0.000002824	1.768943611 Hartree
102	RY(9)C10 s(75.56%)p0.04(2.88%)d0.29(21.55%)	0.000000856	3.152772522 Hartree
103	RY(10)C10 s(5.49%)p0.41(2.27%)d16.80(92.24%)	0.000000424	1.862222713 Hartree
104	RY(1)H11 s(100.00%)	0.000468306	0.487122373 Hartree
105	RY(1)H12 s(100.00%)	0.000636235	0.488733658 Hartree
106	RY(1)H13 s(100.00%)	0.000624946	0.491304275 Hartree

Natural Bond Orbitals

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996654	-10.504307387 Hartree
2	CR(1)C2	2	1.999996196	-10.466059213 Hartree
3	CR(1)Br3	3	1.999999927	-50.702167271 Hartree
4	CR(2)Br3	4	2.000000000	-475.166046787 Hartree
5	CR(3)Br3	5	1.999908679	-28.154126194 Hartree
6	CR(4)Br3	6	1.999999695	-23.852737870 Hartree
7	CR(5)Br3	7	1.999982172	-39.537537631 Hartree
8	CR(6)Br3	8	1.999999912	-23.842037737 Hartree
9	CR(7)Br3	9	1.999990432	-39.532730404 Hartree
10	CR(8)Br3	10	1.999999928	-23.838276837 Hartree
11	CR(9)Br3	11	1.999994527	-39.531030660 Hartree
12	CR(10)Br3	12	1.999996172	-2.881029834 Hartree
13	CR(11)Br3	13	1.999997940	-2.877602706 Hartree
14	CR(12)Br3	14	1.999997091	-2.867842042 Hartree
15	CR(13)Br3	15	1.999992504	-2.881118657 Hartree
16	CR(14)Br3	16	1.999994263	-2.870006494 Hartree
17	CR(1)C6	17	1.999997095	-10.388502270 Hartree
18	CR(1)C10	18	1.999997095	-10.388502270 Hartree
19	LP(1)Br3	19	1.997479659	-0.922388138 Hartree
20	LP(2)Br3	20	1.985040924	-0.497673234 Hartree
21	BD(1)C1-C2	21, 22	1.987946232	-0.838111079 Hartree
22	BD(1)C1-Br3	23, 24	1.894625752	-0.553435146 Hartree
23	BD(1)C1-C6	25, 26	1.987620819	-0.792331910 Hartree
24	BD(1)C1-C10	27, 28	1.987620819	-0.792331910 Hartree
25	BD(1)C2-Br3	29, 30	1.941372562	-0.671004745 Hartree
26	BD(1)C2-H4	31, 32	1.987005281	-0.727041231 Hartree
27	BD(1)C2-H5	33, 34	1.987005281	-0.727041231 Hartree
28	BD(1)C6-H7	35, 36	1.983703852	-0.668411476 Hartree
29	BD(1)C6-H8	37, 38	1.973173015	-0.663969113 Hartree
30	BD(1)C6-H9	39, 40	1.926193140	-0.661208611 Hartree
31	BD(1)C10-H11	41, 42	1.973173015	-0.663969113 Hartree
32	BD(1)C10-H12	43, 44	1.983703852	-0.668411476 Hartree
33	BD(1)C10-H13	45, 46	1.926193140	-0.661208611 Hartree
34	BD*(1)C1-C2		0.018427732	0.187951293 Hartree
35	BD*(1)C1-Br3		0.239033272	-0.291163684 Hartree
36	BD*(1)C1-C6		0.016369433	0.200747350 Hartree
37	BD*(1)C1-C10		0.016369433	0.200747350 Hartree
38	BD*(1)C2-Br3		0.088201600	-0.204907067 Hartree
39	BD*(1)C2-H4		0.010718341	0.267866485 Hartree
40	BD*(1)C2-H5		0.010718341	0.267866485 Hartree
41	BD*(1)C6-H7		0.004223143	0.275817269 Hartree
42	BD*(1)C6-H8		0.005112020	0.275309371 Hartree
43	BD*(1)C6-H9		0.007152017	0.243632517 Hartree
44	BD*(1)C10-H11		0.005112020	0.275309371 Hartree
45	BD*(1)C10-H12		0.004223143	0.275817269 Hartree
46	BD*(1)C10-H13		0.007152017	0.243632517 Hartree
47	RY(1)C1	47	0.007078925	0.696890700 Hartree
48	RY(2)C1	48	0.004493551	0.717174868 Hartree
49	RY(3)C1	49	0.003096633	0.601235381 Hartree
50	RY(4)C1	50	0.001085296	1.634630889 Hartree
51	RY(5)C1	51	0.000717031	2.027209506 Hartree
52	RY(6)C1	52	0.000591151	1.718627735 Hartree
53	RY(7)C1	53	0.000434496	1.964710141 Hartree
54	RY(8)C1	54	0.000233428	1.924572475 Hartree
55	RY(9)C1	55	0.000009368	1.759048983 Hartree
56	RY(10)C1	56	0.000000410	3.114514020 Hartree
57	RY(1)C2	57	0.004081465	0.678990413 Hartree
58	RY(2)C2	58	0.002894346	0.798289006 Hartree
59	RY(3)C2	59	0.000625485	1.764431600 Hartree
60	RY(4)C2	60	0.000411567	0.728667105 Hartree
61	RY(5)C2	61	0.000162267	1.312393889 Hartree
62	RY(6)C2	62	0.000075345	0.904915962 Hartree
63	RY(7)C2	63	0.000030288	1.787053338 Hartree
64	RY(8)C2	64	0.000022216	1.663424742 Hartree
65	RY(9)C2	65	0.000004249	1.909697271 Hartree
66	RY(10)C2	66	0.000000204	3.526316684 Hartree
67	RY(1)Br3	67	0.002269541	0.335733375 Hartree
68	RY(2)Br3	68	0.001045914	0.328922526 Hartree
69	RY(3)Br3	69	0.000517252	0.377602854 Hartree
70	RY(4)Br3	70	0.000226245	0.386073087 Hartree
71	RY(5)Br3	71	0.000144039	0.959857871 Hartree
72	RY(6)Br3	72	0.000039577	0.573337700 Hartree
73	RY(7)Br3	73	0.000023336	0.354595466 Hartree
74	RY(8)Br3	74	0.000006306	1.431352767 Hartree
75	RY(9)Br3	75	0.000004745	0.471230693 Hartree
76	RY(10)Br3	76	0.000002886	1.042063407 Hartree
77	RY(11)Br3	77	0.000000042	69.963935604 Hartree
78	RY(12)Br3	78	0.000000383	10.816380343 Hartree
79	RY(1)H4	79	0.000753888	0.412389633 Hartree
80	RY(1)H5	80	0.000753888	0.412389633 Hartree
81	RY(1)C6	81	0.003422787	0.575073549 Hartree
82	RY(2)C6	82	0.001016184	0.615460621 Hartree
83	RY(3)C6	83	0.000426844	0.849045650 Hartree
84	RY(4)C6	84	0.000149466	1.323315202 Hartree
85	RY(5)C6	85	0.000056484	1.685176280 Hartree
86	RY(6)C6	86	0.000012896	2.059827089 Hartree
87	RY(7)C6	87	0.000008797	1.750970814 Hartree
88	RY(8)C6	88	0.000002824	1.768943608 Hartree
89	RY(9)C6	89	0.000000856	3.152772519 Hartree
90	RY(10)C6	90	0.000000424	1.862222719 Hartree
91	RY(1)H7	91	0.000636235	0.488733658 Hartree
92	RY(1)H8	92	0.000468306	0.487122373 Hartree
93	RY(1)H9	93	0.000624946	0.491304275 Hartree
94	RY(1)C10	94	0.003422787	0.575073549 Hartree
95	RY(2)C10	95	0.001016184	0.615460621 Hartree
96	RY(3)C10	96	0.000426844	0.849045650 Hartree
97	RY(4)C10	97	0.000149466	1.323315202 Hartree
98	RY(5)C10	98	0.000056484	1.685176280 Hartree
99	RY(6)C10	99	0.000012896	2.059827089 Hartree
100	RY(7)C10	100	0.000008797	1.750970814 Hartree
101	RY(8)C10	101	0.000002824	1.768943611 Hartree
102	RY(9)C10	102	0.000000856	3.152772522 Hartree
103	RY(10)C10	103	0.000000424	1.862222713 Hartree
104	RY(1)H11	104	0.000468306	0.487122373 Hartree
105	RY(1)H12	105	0.000636235	0.488733658 Hartree
106	RY(1)H13	106	0.000624946	0.491304275 Hartree

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