WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H9BrO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2842.88634069 Hartree
Dipole Moment	2.9240 Debye
Server	batch (155388)
CPU time	92.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.276062
2	C	0.108927
3	O	-0.427929
4	C	-0.046046
5	C	-0.282697
6	C	-0.277908
7	H	0.145019
8	H	0.164716
9	H	0.145057
10	H	0.145704
11	H	0.163618
12	H	0.156915
13	Br	-0.224823
14	H	0.186923
15	H	0.151635
16	H	0.166951

Molecular Orbitals

Display Range		- / 138
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.87794 Hartree
2	-	2	-61.84017 Hartree
3	-	2	-56.36021 Hartree
4	-	2	-56.35694 Hartree
5	-	2	-56.35685 Hartree
6	-	2	-19.18008 Hartree
7	-	2	-10.29380 Hartree
8	-	2	-10.24190 Hartree
9	-	2	-10.20141 Hartree
10	-	2	-10.19595 Hartree
11	-	2	-10.19455 Hartree
12	-	2	-8.55096 Hartree
13	-	2	-6.50338 Hartree
14	-	2	-6.49270 Hartree
15	-	2	-6.49240 Hartree
16	-	2	-2.61921 Hartree
17	-	2	-2.61633 Hartree
18	-	2	-2.61608 Hartree
19	-	2	-2.60758 Hartree
20	-	2	-2.60758 Hartree
21	-	2	-1.06895 Hartree
22	-	2	-0.81396 Hartree
23	-	2	-0.79183 Hartree
24	-	2	-0.72789 Hartree
25	-	2	-0.65963 Hartree
26	-	2	-0.64369 Hartree
27	-	2	-0.55688 Hartree
28	-	2	-0.51935 Hartree
29	-	2	-0.48341 Hartree
30	-	2	-0.46723 Hartree
31	-	2	-0.44841 Hartree
32	-	2	-0.43472 Hartree
33	-	2	-0.41225 Hartree
34	-	2	-0.39496 Hartree
35	-	2	-0.35922 Hartree
36	-	2	-0.34971 Hartree
37	-	2	-0.33976 Hartree
38	-	2	-0.31342 Hartree
39	-	2	-0.27414 Hartree
40	-	2	-0.26389 Hartree
41	-	2	-0.25967 Hartree
42	-	0	-0.00203 Hartree
43	-	0	0.07990 Hartree
44	-	0	0.11185 Hartree
45	-	0	0.11987 Hartree
46	-	0	0.12888 Hartree
47	-	0	0.13904 Hartree
48	-	0	0.15689 Hartree
49	-	0	0.15937 Hartree
50	-	0	0.16653 Hartree
51	-	0	0.17196 Hartree
52	-	0	0.18055 Hartree
53	-	0	0.21315 Hartree
54	-	0	0.22816 Hartree
55	-	0	0.23947 Hartree
56	-	0	0.24770 Hartree
57	-	0	0.27129 Hartree
58	-	0	0.32625 Hartree
59	-	0	0.43169 Hartree
60	-	0	0.46601 Hartree
61	-	0	0.47574 Hartree
62	-	0	0.47944 Hartree
63	-	0	0.48683 Hartree
64	-	0	0.51334 Hartree
65	-	0	0.52679 Hartree
66	-	0	0.52873 Hartree
67	-	0	0.53837 Hartree
68	-	0	0.54788 Hartree
69	-	0	0.55954 Hartree
70	-	0	0.56906 Hartree
71	-	0	0.62891 Hartree
72	-	0	0.63583 Hartree
73	-	0	0.65358 Hartree
74	-	0	0.67038 Hartree
75	-	0	0.69212 Hartree
76	-	0	0.73450 Hartree
77	-	0	0.75683 Hartree
78	-	0	0.78899 Hartree
79	-	0	0.82533 Hartree
80	-	0	0.84644 Hartree
81	-	0	0.84973 Hartree
82	-	0	0.85634 Hartree
83	-	0	0.87945 Hartree
84	-	0	0.89662 Hartree
85	-	0	0.91921 Hartree
86	-	0	0.94244 Hartree
87	-	0	0.95059 Hartree
88	-	0	0.95961 Hartree
89	-	0	0.96632 Hartree
90	-	0	1.05101 Hartree
91	-	0	1.07348 Hartree
92	-	0	1.10883 Hartree
93	-	0	1.16940 Hartree
94	-	0	1.29274 Hartree
95	-	0	1.32676 Hartree
96	-	0	1.39011 Hartree
97	-	0	1.41017 Hartree
98	-	0	1.44741 Hartree
99	-	0	1.50378 Hartree
100	-	0	1.56323 Hartree
101	-	0	1.58225 Hartree
102	-	0	1.62577 Hartree
103	-	0	1.70114 Hartree
104	-	0	1.71550 Hartree
105	-	0	1.75997 Hartree
106	-	0	1.79280 Hartree
107	-	0	1.86709 Hartree
108	-	0	1.90677 Hartree
109	-	0	1.92957 Hartree
110	-	0	1.94019 Hartree
111	-	0	1.96692 Hartree
112	-	0	2.00140 Hartree
113	-	0	2.04614 Hartree
114	-	0	2.10280 Hartree
115	-	0	2.16081 Hartree
116	-	0	2.17527 Hartree
117	-	0	2.21283 Hartree
118	-	0	2.26670 Hartree
119	-	0	2.34705 Hartree
120	-	0	2.36889 Hartree
121	-	0	2.37752 Hartree
122	-	0	2.38672 Hartree
123	-	0	2.41825 Hartree
124	-	0	2.49702 Hartree
125	-	0	2.60782 Hartree
126	-	0	2.66550 Hartree
127	-	0	2.67572 Hartree
128	-	0	2.73429 Hartree
129	-	0	2.81407 Hartree
130	-	0	2.93091 Hartree
131	-	0	3.95710 Hartree
132	-	0	4.15964 Hartree
133	-	0	4.21457 Hartree
134	-	0	4.39642 Hartree
135	-	0	4.51656 Hartree
136	-	0	4.53901 Hartree
137	-	0	8.67589 Hartree
138	-	0	73.55307 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.51168
2	C	0.09705
3	O	-0.54703
4	C	-0.11880
5	C	-0.49774
6	C	-0.47053
7	H	0.24732
8	H	0.24666
9	H	0.23448
10	H	0.24844
11	H	0.22335
12	H	0.23671
13	Br	-0.15588
14	H	0.25874
15	H	0.24605
16	H	0.26288

Natural Atomic Orbitals

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997052	-10.201388684 Hartree
2	C1 Val(2s)	1.052231336	-0.185377722 Hartree
3	C1 Ryd(3s)	0.000797077	1.468199151 Hartree
4	C1 Ryd(4s)	0.000039960	4.243761978 Hartree
5	C1 Val(2p)	1.169687177	-0.090143357 Hartree
6	C1 Ryd(3p)	0.003203374	0.766163257 Hartree
7	C1 Val(2p)	1.141692559	-0.089050077 Hartree
8	C1 Ryd(3p)	0.002610644	0.691298604 Hartree
9	C1 Val(2p)	1.135267863	-0.080029537 Hartree
10	C1 Ryd(3p)	0.001794343	0.656479078 Hartree
11	C1 Ryd(3d)	0.001382583	2.194627853 Hartree
12	C1 Ryd(3d)	0.001317321	2.192367478 Hartree
13	C1 Ryd(3d)	0.000234812	1.896425139 Hartree
14	C1 Ryd(3d)	0.000440204	1.960707218 Hartree
15	C1 Ryd(3d)	0.000980495	2.119433069 Hartree
16	C2 Cor(1s)	1.999995970	-10.293769150 Hartree
17	C2 Val(2s)	1.020845566	-0.227942727 Hartree
18	C2 Ryd(3s)	0.003538881	1.196208926 Hartree
19	C2 Ryd(4s)	0.000053090	4.296763425 Hartree
20	C2 Val(2p)	0.914646081	-0.117453611 Hartree
21	C2 Ryd(3p)	0.003483768	0.700786171 Hartree
22	C2 Val(2p)	0.828380915	-0.054000051 Hartree
23	C2 Ryd(3p)	0.010986405	0.610256512 Hartree
24	C2 Val(2p)	1.106812402	-0.135058402 Hartree
25	C2 Ryd(3p)	0.005621047	0.848853024 Hartree
26	C2 Ryd(3d)	0.001952313	2.251466224 Hartree
27	C2 Ryd(3d)	0.002010103	2.002747600 Hartree
28	C2 Ryd(3d)	0.000961122	1.951005698 Hartree
29	C2 Ryd(3d)	0.002010192	2.071214116 Hartree
30	C2 Ryd(3d)	0.001654813	2.137714952 Hartree
31	O3 Cor(1s)	1.999998912	-19.180053632 Hartree
32	O3 Val(2s)	1.604586928	-0.708346457 Hartree
33	O3 Ryd(3s)	0.001295111	1.750514449 Hartree
34	O3 Ryd(4s)	0.000047624	3.783157978 Hartree
35	O3 Val(2p)	1.661468956	-0.297808336 Hartree
36	O3 Ryd(3p)	0.002338820	1.235395599 Hartree
37	O3 Val(2p)	1.658994678	-0.312526786 Hartree
38	O3 Ryd(3p)	0.001960438	1.213096944 Hartree
39	O3 Val(2p)	1.605729261	-0.300776129 Hartree
40	O3 Ryd(3p)	0.001794652	1.241627660 Hartree
41	O3 Ryd(3d)	0.002122900	2.212104605 Hartree
42	O3 Ryd(3d)	0.001483330	2.143935252 Hartree
43	O3 Ryd(3d)	0.001741222	1.987906456 Hartree
44	O3 Ryd(3d)	0.001445054	2.058317829 Hartree
45	O3 Ryd(3d)	0.002018682	2.198326966 Hartree
46	C4 Cor(1s)	1.999996713	-10.241881482 Hartree
47	C4 Val(2s)	1.036182710	-0.190999407 Hartree
48	C4 Ryd(3s)	0.001355340	1.319404504 Hartree
49	C4 Ryd(4s)	0.000055675	4.300788036 Hartree
50	C4 Val(2p)	1.059911716	-0.077383367 Hartree
51	C4 Ryd(3p)	0.003383514	0.724128153 Hartree
52	C4 Val(2p)	1.142494524	-0.083346003 Hartree
53	C4 Ryd(3p)	0.003607147	0.708552962 Hartree
54	C4 Val(2p)	0.861704407	-0.059257463 Hartree
55	C4 Ryd(3p)	0.003497251	0.639225940 Hartree
56	C4 Ryd(3d)	0.001337637	2.192553366 Hartree
57	C4 Ryd(3d)	0.002159828	2.224330551 Hartree
58	C4 Ryd(3d)	0.000660745	1.972891709 Hartree
59	C4 Ryd(3d)	0.000821888	1.964438292 Hartree
60	C4 Ryd(3d)	0.001632662	2.137108836 Hartree
61	C5 Cor(1s)	1.999997108	-10.195914100 Hartree
62	C5 Val(2s)	1.051744110	-0.180040079 Hartree
63	C5 Ryd(3s)	0.000622188	1.456314791 Hartree
64	C5 Ryd(4s)	0.000039026	4.259797257 Hartree
65	C5 Val(2p)	1.146906112	-0.078471840 Hartree
66	C5 Ryd(3p)	0.001323126	0.624689484 Hartree
67	C5 Val(2p)	1.042597976	-0.060815249 Hartree
68	C5 Ryd(3p)	0.001350127	0.613774880 Hartree
69	C5 Val(2p)	1.245002526	-0.094596942 Hartree
70	C5 Ryd(3p)	0.004039181	0.873249226 Hartree
71	C5 Ryd(3d)	0.000848634	2.234116811 Hartree
72	C5 Ryd(3d)	0.001498430	2.156922316 Hartree
73	C5 Ryd(3d)	0.000286734	1.886575889 Hartree
74	C5 Ryd(3d)	0.000520799	2.010255186 Hartree
75	C5 Ryd(3d)	0.000964225	2.112230798 Hartree
76	C6 Cor(1s)	1.999997118	-10.194532280 Hartree
77	C6 Val(2s)	1.041351421	-0.171666973 Hartree
78	C6 Ryd(3s)	0.000599199	1.450574734 Hartree
79	C6 Ryd(4s)	0.000040349	4.278557742 Hartree
80	C6 Val(2p)	1.162004613	-0.076162800 Hartree
81	C6 Ryd(3p)	0.003388684	0.768353873 Hartree
82	C6 Val(2p)	1.131648981	-0.072122279 Hartree
83	C6 Ryd(3p)	0.003340271	0.718770435 Hartree
84	C6 Val(2p)	1.122603737	-0.069524377 Hartree
85	C6 Ryd(3p)	0.001468527	0.645906058 Hartree
86	C6 Ryd(3d)	0.001205340	2.205202301 Hartree
87	C6 Ryd(3d)	0.001319561	2.206247976 Hartree
88	C6 Ryd(3d)	0.000199833	1.892406405 Hartree
89	C6 Ryd(3d)	0.000498697	1.969552989 Hartree
90	C6 Ryd(3d)	0.000867546	2.143900411 Hartree
91	H7 Val(1s)	0.751710300	0.103165126 Hartree
92	H7 Ryd(2s)	0.000973896	0.644360792 Hartree
93	H8 Val(1s)	0.751308795	0.105468571 Hartree
94	H8 Ryd(2s)	0.002032075	0.683635370 Hartree
95	H9 Val(1s)	0.763459209	0.091075533 Hartree
96	H9 Ryd(2s)	0.002063906	0.661463104 Hartree
97	H10 Val(1s)	0.750365190	0.094824159 Hartree
98	H10 Ryd(2s)	0.001199307	0.644948429 Hartree
99	H11 Val(1s)	0.774221837	0.088297691 Hartree
100	H11 Ryd(2s)	0.002432791	0.674117856 Hartree
101	H12 Val(1s)	0.762418623	0.097976819 Hartree
102	H12 Ryd(2s)	0.000872404	0.610185821 Hartree
103	Br13 Cor(2s)	1.999999942	-50.358274996 Hartree
104	Br13 Cor(1s)	2.000000000	-475.332340938 Hartree
105	Br13 Cor(3s)	1.999898610	-27.554238989 Hartree
106	Br13 Val(4s)	1.917023319	-0.696248875 Hartree
107	Br13 Ryd(5s)	0.001357987	0.503235787 Hartree
108	Br13 Ryd(6s)	0.000042157	1.716764480 Hartree
109	Br13 Ryd(7s)	0.000001120	38.585704435 Hartree
110	Br13 Ryd(8s)	0.000000186	43.438794333 Hartree
111	Br13 Cor(2p)	1.999999835	-22.991481821 Hartree
112	Br13 Cor(3p)	1.999977874	-39.866539800 Hartree
113	Br13 Val(4p)	1.536333784	-0.238500189 Hartree
114	Br13 Ryd(5p)	0.001346498	0.686704558 Hartree
115	Br13 Cor(2p)	1.999999967	-22.985372398 Hartree
116	Br13 Cor(3p)	1.999994440	-39.863877170 Hartree
117	Br13 Val(4p)	1.973581668	-0.261095424 Hartree
118	Br13 Ryd(5p)	0.000382282	0.589039258 Hartree
119	Br13 Cor(2p)	1.999999915	-22.988782145 Hartree
120	Br13 Cor(3p)	1.999992466	-39.865368560 Hartree
121	Br13 Val(4p)	1.718693018	-0.247076525 Hartree
122	Br13 Ryd(5p)	0.001196871	0.586176188 Hartree
123	Br13 Cor(3d)	1.999996894	-2.613123844 Hartree
124	Br13 Ryd(4d)	0.000743838	0.632029456 Hartree
125	Br13 Cor(3d)	1.999994737	-2.616293412 Hartree
126	Br13 Ryd(4d)	0.002714638	0.850724546 Hartree
127	Br13 Cor(3d)	1.999997736	-2.610668657 Hartree
128	Br13 Ryd(4d)	0.000365503	0.594828550 Hartree
129	Br13 Cor(3d)	1.999996078	-2.613140552 Hartree
130	Br13 Ryd(4d)	0.001491450	0.768620993 Hartree
131	Br13 Cor(3d)	1.999997773	-2.613560807 Hartree
132	Br13 Ryd(4d)	0.000755062	0.682246070 Hartree
133	H14 Val(1s)	0.739984306	0.114312373 Hartree
134	H14 Ryd(2s)	0.001280502	0.567215572 Hartree
135	H15 Val(1s)	0.751823896	0.083881492 Hartree
136	H15 Ryd(2s)	0.002129295	0.666242891 Hartree
137	H16 Val(1s)	0.735754567	0.105589581 Hartree
138	H16 Ryd(2s)	0.001361479	0.646445016 Hartree

Natural Hybrid Orbitals

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997052	-10.201388684 Hartree
2	CR(1)C2 s(100.00%)	1.999995970	-10.293769150 Hartree
3	CR(1)O3 s(100.00%)	1.999998912	-19.180053632 Hartree
4	CR(1)C4 s(100.00%)	1.999996713	-10.241881482 Hartree
5	CR(1)C5 s(100.00%)	1.999997108	-10.195914100 Hartree
6	CR(1)C6 s(100.00%)	1.999997118	-10.194532280 Hartree
7	CR(1)Br13 s(100.00%)	1.999999942	-50.358274996 Hartree
8	CR(2)Br13 s(100.00%)	2.000000000	-475.332340938 Hartree
9	CR(3)Br13 s(100.00%)	1.999898610	-27.554238989 Hartree
10	CR(4)Br13 s(0.00%)p1.00(100.00%)	1.999999835	-22.991481821 Hartree
11	CR(5)Br13 s(0.00%)p1.00(100.00%)	1.999977874	-39.866539800 Hartree
12	CR(6)Br13 s(0.00%)p1.00(100.00%)	1.999999967	-22.985372398 Hartree
13	CR(7)Br13 s(0.00%)p1.00(100.00%)	1.999994440	-39.863877170 Hartree
14	CR(8)Br13 s(0.00%)p1.00(100.00%)	1.999999915	-22.988782145 Hartree
15	CR(9)Br13 s(0.00%)p1.00(100.00%)	1.999992466	-39.865368560 Hartree
16	CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996894	-2.613123844 Hartree
17	CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994737	-2.616293412 Hartree
18	CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997736	-2.610668657 Hartree
19	CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996078	-2.613140552 Hartree
20	CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997773	-2.613560807 Hartree
21	LP(1)O3 s(38.20%)p1.62(61.72%)d0.00(0.09%)	1.960090230	-0.475189419 Hartree
22	LP(2)O3 s(2.90%)p33.41(96.98%)d0.04(0.11%)	1.847861602	-0.321058804 Hartree
23	LP(1)Br13 s(89.95%)p0.11(10.05%)d0.00(0.00%)	1.997105252	-0.669360643 Hartree
24	LP(2)Br13 s(0.01%)p99.99(99.97%)d1.40(0.02%)	1.983467031	-0.262188266 Hartree
25	LP(3)Br13 s(0.02%)p99.99(99.96%)d1.22(0.02%)	1.970395954	-0.261791257 Hartree
26	BD(1)C1(C2) 1s(25.77%)p2.88(74.15%)d0.00(0.07%)	1.004740688	-0.091798018 Hartree
27	BD(1)C2(C1) 2s(34.04%)p1.94(65.89%)d0.00(0.07%)	1.018307990	-0.112623934 Hartree
28	BD(1)C1(C6) 1s(27.50%)p2.63(72.45%)d0.00(0.05%)	1.014244075	-0.079004715 Hartree
29	BD(1)C6(C1) 6s(26.25%)p2.81(73.69%)d0.00(0.05%)	0.983293985	-0.068116074 Hartree
30	BD(1)C1(H15) 1s(22.54%)p3.43(77.36%)d0.00(0.09%)	1.231685012	-0.129372107 Hartree
31	BD(1)H15(C1) 15s(100.00%)	0.751812117	0.086204076 Hartree
32	BD(1)C1(H16) 1s(24.15%)p3.14(75.76%)d0.00(0.08%)	1.253792250	-0.127117044 Hartree
33	BD(1)H16(C1) 16s(100.00%)	0.735751501	0.106800131 Hartree
34	BD(1)C2(O3) 2s(23.31%)p3.28(76.45%)d0.01(0.24%)	0.670587217	-0.032165633 Hartree
35	BD(1)O3(C2) 3s(31.81%)p2.14(68.01%)d0.01(0.18%)	1.357649228	-0.422190165 Hartree
36	BD(1)C2(Br13) 2s(13.97%)p6.15(85.90%)d0.01(0.13%)	0.931607304	-0.205543916 Hartree
37	BD(1)Br13(C2) 13s(10.08%)p8.88(89.58%)d0.03(0.33%)	1.201678463	-0.242348348 Hartree
38	BD(1)C2(H14) 2s(28.84%)p2.46(71.05%)d0.00(0.11%)	1.260806472	-0.154011985 Hartree
39	BD(1)H14(C2) 14s(100.00%)	0.739971094	0.116797375 Hartree
40	BD(1)O3(C4) 3s(27.04%)p2.69(72.81%)d0.01(0.15%)	1.374277554	-0.398631427 Hartree
41	BD(1)C4(O3) 4s(18.54%)p4.38(81.23%)d0.01(0.23%)	0.640330224	-0.037947222 Hartree
42	BD(1)C4(C5) 4s(30.13%)p2.32(69.81%)d0.00(0.06%)	0.996027336	-0.081205941 Hartree
43	BD(1)C5(C4) 5s(26.19%)p2.82(73.75%)d0.00(0.06%)	1.015665225	-0.081299815 Hartree
44	BD(1)C4(H11) 4s(25.75%)p2.88(74.15%)d0.00(0.10%)	1.238458447	-0.135011555 Hartree
45	BD(1)H11(C4) 11s(100.00%)	0.774191591	0.091926776 Hartree
46	BD(1)C4(H12) 4s(25.56%)p2.91(74.34%)d0.00(0.10%)	1.234160074	-0.128882581 Hartree
47	BD(1)H12(C4) 12s(100.00%)	0.762416065	0.099045240 Hartree
48	BD(1)C5(C6) 5s(27.19%)p2.68(72.76%)d0.00(0.05%)	1.004781250	-0.073519688 Hartree
49	BD(1)C6(C5) 6s(26.62%)p2.76(73.33%)d0.00(0.05%)	0.993012090	-0.069882590 Hartree
50	BD(1)C5(H9) 5s(22.98%)p3.35(76.93%)d0.00(0.09%)	1.233751143	-0.121295159 Hartree
51	BD(1)H9(C5) 9s(100.00%)	0.763450220	0.093088665 Hartree
52	BD(1)C5(H10) 5s(23.61%)p3.23(76.31%)d0.00(0.08%)	1.237164891	-0.121393313 Hartree
53	BD(1)H10(C5) 10s(100.00%)	0.750363071	0.095810137 Hartree
54	BD(1)C6(H7) 6s(23.83%)p3.19(76.08%)d0.00(0.08%)	1.240532577	-0.116676510 Hartree
55	BD(1)H7(C6) 7s(100.00%)	0.751708882	0.103974672 Hartree
56	BD(1)C6(H8) 6s(23.24%)p3.30(76.67%)d0.00(0.09%)	1.246496688	-0.118339248 Hartree
57	BD(1)H8(C6) 8s(100.00%)	0.751297087	0.107801047 Hartree
58	RY(1)C1 s(0.93%)p99.99(93.93%)d5.51(5.14%)	0.003618752	1.018813562 Hartree
59	RY(2)C1 s(0.15%)p99.99(91.21%)d56.16(8.63%)	0.001577096	0.758840202 Hartree
60	RY(3)C1 s(10.02%)p7.47(74.83%)d1.51(15.15%)	0.000868074	0.981500657 Hartree
61	RY(4)C1 s(83.99%)p0.07(5.90%)d0.12(10.10%)	0.000541591	1.619403788 Hartree
62	RY(5)C1 s(1.05%)p4.88(5.11%)d89.62(93.84%)	0.000236937	1.993841767 Hartree
63	RY(6)C1 s(0.38%)p10.08(3.80%)d99.99(95.82%)	0.000155476	1.898204892 Hartree
64	RY(7)C1 s(3.91%)p4.62(18.08%)d19.96(78.01%)	0.000131085	1.873099440 Hartree
65	RY(8)C1 s(0.24%)p18.50(4.42%)d99.99(95.34%)	0.000071282	2.122955958 Hartree
66	RY(9)C1 s(11.47%)p0.15(1.77%)d7.57(86.76%)	0.000010042	2.174336774 Hartree
67	RY(10)C1 s(87.89%)p0.01(1.21%)d0.12(10.89%)	0.000007385	3.731156976 Hartree
68	RY(1)C2 s(4.12%)p22.13(91.12%)d1.16(4.76%)	0.009509023	0.673831466 Hartree
69	RY(2)C2 s(9.39%)p7.71(72.40%)d1.94(18.21%)	0.004327754	1.139043296 Hartree
70	RY(3)C2 s(4.20%)p15.46(64.94%)d7.35(30.87%)	0.002967737	1.089953171 Hartree
71	RY(4)C2 s(7.01%)p5.52(38.74%)d7.73(54.24%)	0.002693751	1.428064477 Hartree
72	RY(5)C2 s(2.10%)p1.40(2.94%)d45.13(94.95%)	0.001073249	2.091395463 Hartree
73	RY(6)C2 s(28.41%)p0.18(5.06%)d2.34(66.52%)	0.000488864	1.793863949 Hartree
74	RY(7)C2 s(6.94%)p0.31(2.18%)d13.09(90.88%)	0.000343914	2.147571476 Hartree
75	RY(8)C2 s(28.04%)p0.31(8.80%)d2.25(63.16%)	0.000135292	1.929685387 Hartree
76	RY(9)C2 s(25.13%)p0.52(13.07%)d2.46(61.80%)	0.000095720	1.842043112 Hartree
77	RY(10)C2 s(84.48%)p0.02(1.46%)d0.17(14.06%)	0.000012411	3.901455527 Hartree
78	RY(1)O3 s(1.09%)p89.37(96.97%)d1.79(1.94%)	0.003035953	1.108370072 Hartree
79	RY(2)O3 s(17.95%)p4.13(74.09%)d0.44(7.96%)	0.002673537	1.102766318 Hartree
80	RY(3)O3 s(77.70%)p0.26(20.15%)d0.03(2.15%)	0.000819791	1.837135611 Hartree
81	RY(4)O3 s(1.12%)p59.23(66.35%)d29.05(32.53%)	0.000405764	2.027043468 Hartree
82	RY(5)O3 s(0.26%)p2.16(0.56%)d99.99(99.19%)	0.000097033	1.988656187 Hartree
83	RY(6)O3 s(21.32%)p0.53(11.33%)d3.16(67.35%)	0.000054448	2.401136765 Hartree
84	RY(7)O3 s(6.65%)p0.38(2.55%)d13.66(90.81%)	0.000033077	2.108946103 Hartree
85	RY(8)O3 s(43.35%)p0.19(8.22%)d1.12(48.43%)	0.000016573	2.761712214 Hartree
86	RY(9)O3 s(2.76%)p7.00(19.30%)d28.29(77.95%)	0.000011408	2.001879472 Hartree
87	RY(10)O3 s(27.86%)p0.04(0.98%)d2.55(71.16%)	0.000001458	2.484349633 Hartree
88	RY(1)C4 s(3.97%)p22.15(87.99%)d2.03(8.04%)	0.003802852	1.100230501 Hartree
89	RY(2)C4 s(5.16%)p15.91(82.16%)d2.45(12.67%)	0.003066639	0.783275070 Hartree
90	RY(3)C4 s(19.30%)p0.13(2.47%)d4.05(78.23%)	0.001316042	1.865377246 Hartree
91	RY(4)C4 s(0.22%)p99.99(51.00%)d99.99(48.79%)	0.000773903	1.360172116 Hartree
92	RY(5)C4 s(33.40%)p0.51(16.94%)d1.49(49.66%)	0.000370258	1.683690925 Hartree
93	RY(6)C4 s(11.00%)p0.88(9.68%)d7.21(79.33%)	0.000247248	1.964950541 Hartree
94	RY(7)C4 s(8.62%)p3.10(26.73%)d7.50(64.65%)	0.000149986	1.839182626 Hartree
95	RY(8)C4 s(21.49%)p0.75(16.07%)d2.91(62.45%)	0.000087206	1.656840644 Hartree
96	RY(9)C4 s(51.08%)p0.01(0.56%)d0.95(48.36%)	0.000009629	3.169013055 Hartree
97	RY(10)C4 s(45.80%)p0.15(6.87%)d1.03(47.33%)	0.000005201	2.732750686 Hartree
98	RY(1)C5 s(3.36%)p26.70(89.78%)d2.04(6.86%)	0.003566150	1.070388933 Hartree
99	RY(2)C5 s(1.18%)p66.38(78.59%)d17.08(20.23%)	0.001207869	0.936242563 Hartree
100	RY(3)C5 s(0.15%)p99.99(87.42%)d80.16(12.42%)	0.000819268	0.810218749 Hartree
101	RY(4)C5 s(84.01%)p0.04(3.46%)d0.15(12.53%)	0.000366601	1.739950966 Hartree
102	RY(5)C5 s(4.50%)p1.37(6.16%)d19.84(89.33%)	0.000169701	1.883336914 Hartree
103	RY(6)C5 s(5.89%)p1.54(9.06%)d14.45(85.05%)	0.000128819	2.004832365 Hartree
104	RY(7)C5 s(0.27%)p25.17(6.68%)d99.99(93.05%)	0.000081596	2.110478408 Hartree
105	RY(8)C5 s(8.60%)p1.88(16.19%)d8.74(75.20%)	0.000028950	1.923483631 Hartree
106	RY(9)C5 s(7.29%)p0.16(1.17%)d12.55(91.53%)	0.000009304	1.970255525 Hartree
107	RY(10)C5 s(84.77%)p0.02(1.72%)d0.16(13.51%)	0.000002430	3.762322450 Hartree
108	RY(1)C6 s(3.69%)p24.41(90.18%)d1.66(6.13%)	0.004316172	1.063992703 Hartree
109	RY(2)C6 s(1.05%)p73.45(77.03%)d20.90(21.92%)	0.001390319	0.977282185 Hartree
110	RY(3)C6 s(0.07%)p99.99(92.90%)d99.44(7.03%)	0.000813514	0.741137026 Hartree
111	RY(4)C6 s(77.67%)p0.02(1.86%)d0.26(20.47%)	0.000336331	1.780641445 Hartree
112	RY(5)C6 s(1.60%)p1.12(1.79%)d60.20(96.60%)	0.000159730	1.869778552 Hartree
113	RY(6)C6 s(3.50%)p2.14(7.48%)d25.42(89.02%)	0.000092592	2.146012024 Hartree
114	RY(7)C6 s(14.43%)p0.87(12.58%)d5.06(72.99%)	0.000057451	2.241680594 Hartree
115	RY(8)C6 s(4.43%)p1.81(8.01%)d19.78(87.56%)	0.000026802	1.970884125 Hartree
116	RY(9)C6 s(13.00%)p0.33(4.33%)d6.36(82.67%)	0.000005509	1.827227951 Hartree
117	RY(10)C6 s(80.62%)p0.05(4.05%)d0.19(15.33%)	0.000003002	3.644374312 Hartree
118	RY(1)H7 s(100.00%)	0.000975315	0.643551246 Hartree
119	RY(1)H8 s(100.00%)	0.002043782	0.681302894 Hartree
120	RY(1)H9 s(100.00%)	0.002072894	0.659449971 Hartree
121	RY(1)H10 s(100.00%)	0.001201426	0.643962452 Hartree
122	RY(1)H11 s(100.00%)	0.002463037	0.670488771 Hartree
123	RY(1)H12 s(100.00%)	0.000874962	0.609117401 Hartree
124	RY(1)Br13 s(18.86%)p2.70(50.96%)d1.60(30.17%)	0.001528060	0.584256265 Hartree
125	RY(2)Br13 s(0.09%)p99.99(31.71%)d99.99(68.20%)	0.000915070	0.594490425 Hartree
126	RY(3)Br13 s(3.64%)p4.73(17.23%)d21.75(79.14%)	0.000604893	0.604006276 Hartree
127	RY(4)Br13 s(19.30%)p1.81(34.95%)d2.37(45.75%)	0.000153366	0.725772188 Hartree
128	RY(5)Br13 s(2.00%)p2.17(4.35%)d46.73(93.64%)	0.000059725	0.630479741 Hartree
129	RY(6)Br13 s(39.54%)p0.87(34.42%)d0.66(26.04%)	0.000057652	0.754877060 Hartree
130	RY(7)Br13 s(3.43%)p4.31(14.77%)d23.85(81.80%)	0.000041083	0.736930891 Hartree
131	RY(8)Br13 s(48.57%)p0.49(23.86%)d0.57(27.57%)	0.000010414	2.326179186 Hartree
132	RY(9)Br13 s(65.44%)p0.28(18.30%)d0.25(16.25%)	0.000007767	1.309760072 Hartree
133	RY(10)Br13 s(0.78%)p88.38(68.88%)d38.94(30.34%)	0.000004129	0.952694486 Hartree
134	RY(11)Br13 s(99.64%)p0.00(0.16%)d0.00(0.20%)	0.000000082	44.689933236 Hartree
135	RY(12)Br13 s(98.63%)p0.01(0.85%)d0.01(0.52%)	0.000000442	35.718256329 Hartree
136	RY(1)H14 s(100.00%)	0.001293714	0.564730570 Hartree
137	RY(1)H15 s(100.00%)	0.002141074	0.663920307 Hartree
138	RY(1)H16 s(100.00%)	0.001364545	0.645234466 Hartree

Natural Bond Orbitals

Display Range		- / 138
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	462	1.999997052	-10.201388684 Hartree
2	CR(1)C2	463	1.999995970	-10.293769150 Hartree
3	CR(1)O3	464	1.999998912	-19.180053632 Hartree
4	CR(1)C4	465	1.999996713	-10.241881482 Hartree
5	CR(1)C5	466	1.999997108	-10.195914100 Hartree
6	CR(1)C6	467	1.999997118	-10.194532280 Hartree
7	CR(1)Br13	468	1.999999942	-50.358274996 Hartree
8	CR(2)Br13	469	2.000000000	-475.332340938 Hartree
9	CR(3)Br13	470	1.999898610	-27.554238989 Hartree
10	CR(4)Br13	471	1.999999835	-22.991481821 Hartree
11	CR(5)Br13	472	1.999977874	-39.866539800 Hartree
12	CR(6)Br13	473	1.999999967	-22.985372398 Hartree
13	CR(7)Br13	474	1.999994440	-39.863877170 Hartree
14	CR(8)Br13	475	1.999999915	-22.988782145 Hartree
15	CR(9)Br13	476	1.999992466	-39.865368560 Hartree
16	CR(10)Br13	477	1.999996894	-2.613123844 Hartree
17	CR(11)Br13	478	1.999994737	-2.616293412 Hartree
18	CR(12)Br13	479	1.999997736	-2.610668657 Hartree
19	CR(13)Br13	480	1.999996078	-2.613140552 Hartree
20	CR(14)Br13	481	1.999997773	-2.613560807 Hartree
21	LP(1)O3	482	1.960090230	-0.475189419 Hartree
22	LP(2)O3	483	1.847861602	-0.321058804 Hartree
23	LP(1)Br13	484	1.997105252	-0.669360643 Hartree
24	LP(2)Br13	485	1.983467031	-0.262188266 Hartree
25	LP(3)Br13	486	1.970395954	-0.261791257 Hartree
26	BD(1)C1-C2	487, 488	1.989126628	-0.566188088 Hartree
27	BD(1)C1-C6	489, 490	1.983911878	-0.521250441 Hartree
28	BD(1)C1-H15	491, 492	1.966156344	-0.474223934 Hartree
29	BD(1)C1-H16	493, 494	1.978566866	-0.477214606 Hartree
30	BD(1)C2-O3	495, 496	1.991664200	-0.789568561 Hartree
31	BD(1)C2-Br13	497, 498	1.985641009	-0.463591332 Hartree
32	BD(1)C2-H14	499, 500	1.981537694	-0.520016692 Hartree
33	BD(1)O3-C4	501, 502	1.988190842	-0.708917646 Hartree
34	BD(1)C4-C5	503, 504	1.990239672	-0.539487378 Hartree
35	BD(1)C4-H11	505, 506	1.986902849	-0.488929882 Hartree
36	BD(1)C4-H12	507, 508	1.984328338	-0.491827337 Hartree
37	BD(1)C5-C6	509, 510	1.983888075	-0.517431149 Hartree
38	BD(1)C5-H9	511, 512	1.982429668	-0.470573449 Hartree
39	BD(1)C5-H10	513, 514	1.976831609	-0.473579254 Hartree
40	BD(1)C6-H7	515, 516	1.981886727	-0.469553658 Hartree
41	BD(1)C6-H8	517, 518	1.981770526	-0.465295770 Hartree
42	BD*(1)C1-C2		0.033922050	0.361766136 Hartree
43	BD*(1)C1-C6		0.013626181	0.374129652 Hartree
44	BD*(1)C1-H15		0.017340785	0.431055904 Hartree
45	BD*(1)C1-H16		0.010976885	0.456897692 Hartree
46	BD*(1)C2-O3		0.036572245	0.335212763 Hartree
47	BD*(1)C2-Br13		0.147644757	0.015699068 Hartree
48	BD*(1)C2-H14		0.019239872	0.482802083 Hartree
49	BD*(1)O3-C4		0.026416936	0.272338997 Hartree
50	BD*(1)C4-C5		0.021452889	0.376981622 Hartree
51	BD*(1)C4-H11		0.025747189	0.445845102 Hartree
52	BD*(1)C4-H12		0.012247801	0.461989997 Hartree
53	BD*(1)C5-C6		0.013905265	0.374028871 Hartree
54	BD*(1)C5-H9		0.014771695	0.442366956 Hartree
55	BD*(1)C5-H10		0.010696352	0.447996077 Hartree
56	BD*(1)C6-H7		0.010354732	0.456851820 Hartree
57	BD*(1)C6-H8		0.016023249	0.454757569 Hartree
58	RY(1)C1	519	0.003618752	1.018813562 Hartree
59	RY(2)C1	520	0.001577096	0.758840202 Hartree
60	RY(3)C1	521	0.000868074	0.981500657 Hartree
61	RY(4)C1	522	0.000541591	1.619403788 Hartree
62	RY(5)C1	523	0.000236937	1.993841767 Hartree
63	RY(6)C1	524	0.000155476	1.898204892 Hartree
64	RY(7)C1	525	0.000131085	1.873099440 Hartree
65	RY(8)C1	526	0.000071282	2.122955958 Hartree
66	RY(9)C1	527	0.000010042	2.174336774 Hartree
67	RY(10)C1	528	0.000007385	3.731156976 Hartree
68	RY(1)C2	529	0.009509023	0.673831466 Hartree
69	RY(2)C2	530	0.004327754	1.139043296 Hartree
70	RY(3)C2	531	0.002967737	1.089953171 Hartree
71	RY(4)C2	532	0.002693751	1.428064477 Hartree
72	RY(5)C2	533	0.001073249	2.091395463 Hartree
73	RY(6)C2	534	0.000488864	1.793863949 Hartree
74	RY(7)C2	535	0.000343914	2.147571476 Hartree
75	RY(8)C2	536	0.000135292	1.929685387 Hartree
76	RY(9)C2	537	0.000095720	1.842043112 Hartree
77	RY(10)C2	538	0.000012411	3.901455527 Hartree
78	RY(1)O3	539	0.003035953	1.108370072 Hartree
79	RY(2)O3	540	0.002673537	1.102766318 Hartree
80	RY(3)O3	541	0.000819791	1.837135611 Hartree
81	RY(4)O3	542	0.000405764	2.027043468 Hartree
82	RY(5)O3	543	0.000097033	1.988656187 Hartree
83	RY(6)O3	544	0.000054448	2.401136765 Hartree
84	RY(7)O3	545	0.000033077	2.108946103 Hartree
85	RY(8)O3	546	0.000016573	2.761712214 Hartree
86	RY(9)O3	547	0.000011408	2.001879472 Hartree
87	RY(10)O3	548	0.000001458	2.484349633 Hartree
88	RY(1)C4	549	0.003802852	1.100230501 Hartree
89	RY(2)C4	550	0.003066639	0.783275070 Hartree
90	RY(3)C4	551	0.001316042	1.865377246 Hartree
91	RY(4)C4	552	0.000773903	1.360172116 Hartree
92	RY(5)C4	553	0.000370258	1.683690925 Hartree
93	RY(6)C4	554	0.000247248	1.964950541 Hartree
94	RY(7)C4	555	0.000149986	1.839182626 Hartree
95	RY(8)C4	556	0.000087206	1.656840644 Hartree
96	RY(9)C4	557	0.000009629	3.169013055 Hartree
97	RY(10)C4	558	0.000005201	2.732750686 Hartree
98	RY(1)C5	559	0.003566150	1.070388933 Hartree
99	RY(2)C5	560	0.001207869	0.936242563 Hartree
100	RY(3)C5	561	0.000819268	0.810218749 Hartree
101	RY(4)C5	562	0.000366601	1.739950966 Hartree
102	RY(5)C5	563	0.000169701	1.883336914 Hartree
103	RY(6)C5	564	0.000128819	2.004832365 Hartree
104	RY(7)C5	565	0.000081596	2.110478408 Hartree
105	RY(8)C5	566	0.000028950	1.923483631 Hartree
106	RY(9)C5	567	0.000009304	1.970255525 Hartree
107	RY(10)C5	568	0.000002430	3.762322450 Hartree
108	RY(1)C6	569	0.004316172	1.063992703 Hartree
109	RY(2)C6	570	0.001390319	0.977282185 Hartree
110	RY(3)C6	571	0.000813514	0.741137026 Hartree
111	RY(4)C6	572	0.000336331	1.780641445 Hartree
112	RY(5)C6	573	0.000159730	1.869778552 Hartree
113	RY(6)C6	574	0.000092592	2.146012024 Hartree
114	RY(7)C6	575	0.000057451	2.241680594 Hartree
115	RY(8)C6	576	0.000026802	1.970884125 Hartree
116	RY(9)C6	577	0.000005509	1.827227951 Hartree
117	RY(10)C6	578	0.000003002	3.644374312 Hartree
118	RY(1)H7	579	0.000975315	0.643551246 Hartree
119	RY(1)H8	580	0.002043782	0.681302894 Hartree
120	RY(1)H9	581	0.002072894	0.659449971 Hartree
121	RY(1)H10	582	0.001201426	0.643962452 Hartree
122	RY(1)H11	583	0.002463037	0.670488771 Hartree
123	RY(1)H12	584	0.000874962	0.609117401 Hartree
124	RY(1)Br13	585	0.001528060	0.584256265 Hartree
125	RY(2)Br13	586	0.000915070	0.594490425 Hartree
126	RY(3)Br13	587	0.000604893	0.604006276 Hartree
127	RY(4)Br13	588	0.000153366	0.725772188 Hartree
128	RY(5)Br13	589	0.000059725	0.630479741 Hartree
129	RY(6)Br13	590	0.000057652	0.754877060 Hartree
130	RY(7)Br13	591	0.000041083	0.736930891 Hartree
131	RY(8)Br13	592	0.000010414	2.326179186 Hartree
132	RY(9)Br13	593	0.000007767	1.309760072 Hartree
133	RY(10)Br13	594	0.000004129	0.952694486 Hartree
134	RY(11)Br13	595	0.000000082	44.689933236 Hartree
135	RY(12)Br13	596	0.000000442	35.718256329 Hartree
136	RY(1)H14	597	0.001293714	0.564730570 Hartree
137	RY(1)H15	598	0.002141074	0.663920307 Hartree
138	RY(1)H16	599	0.001364545	0.645234466 Hartree

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