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	-2842.87691843 Hartree
Dipole Moment	3.4345 Debye
Server	batch (156187)
CPU time	86.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.265867
2	C	0.107754
3	O	-0.449436
4	C	-0.040172
5	C	-0.273821
6	C	-0.285087
7	H	0.150822
8	H	0.137463
9	H	0.151844
10	H	0.141042
11	H	0.127808
12	H	0.159923
13	H	0.157059
14	Br	-0.139044
15	H	0.164346
16	H	0.155364

Molecular Orbitals

Display Range		- / 138
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.88924 Hartree
2	-	2	-61.85172 Hartree
3	-	2	-56.37255 Hartree
4	-	2	-56.36873 Hartree
5	-	2	-56.36867 Hartree
6	-	2	-19.16377 Hartree
7	-	2	-10.29047 Hartree
8	-	2	-10.24369 Hartree
9	-	2	-10.19939 Hartree
10	-	2	-10.19693 Hartree
11	-	2	-10.19539 Hartree
12	-	2	-8.56334 Hartree
13	-	2	-6.51700 Hartree
14	-	2	-6.50465 Hartree
15	-	2	-6.50444 Hartree
16	-	2	-2.63271 Hartree
17	-	2	-2.62927 Hartree
18	-	2	-2.62911 Hartree
19	-	2	-2.61926 Hartree
20	-	2	-2.61925 Hartree
21	-	2	-1.05434 Hartree
22	-	2	-0.81353 Hartree
23	-	2	-0.79950 Hartree
24	-	2	-0.73035 Hartree
25	-	2	-0.65548 Hartree
26	-	2	-0.63132 Hartree
27	-	2	-0.57899 Hartree
28	-	2	-0.49783 Hartree
29	-	2	-0.49569 Hartree
30	-	2	-0.45870 Hartree
31	-	2	-0.45651 Hartree
32	-	2	-0.42942 Hartree
33	-	2	-0.39399 Hartree
34	-	2	-0.39240 Hartree
35	-	2	-0.37143 Hartree
36	-	2	-0.35038 Hartree
37	-	2	-0.33482 Hartree
38	-	2	-0.31347 Hartree
39	-	2	-0.27533 Hartree
40	-	2	-0.27125 Hartree
41	-	2	-0.25967 Hartree
42	-	0	0.00309 Hartree
43	-	0	0.08502 Hartree
44	-	0	0.10257 Hartree
45	-	0	0.12113 Hartree
46	-	0	0.12418 Hartree
47	-	0	0.14134 Hartree
48	-	0	0.15272 Hartree
49	-	0	0.16142 Hartree
50	-	0	0.16650 Hartree
51	-	0	0.16937 Hartree
52	-	0	0.17962 Hartree
53	-	0	0.21572 Hartree
54	-	0	0.22669 Hartree
55	-	0	0.24389 Hartree
56	-	0	0.24463 Hartree
57	-	0	0.26010 Hartree
58	-	0	0.30324 Hartree
59	-	0	0.43426 Hartree
60	-	0	0.45706 Hartree
61	-	0	0.46898 Hartree
62	-	0	0.47983 Hartree
63	-	0	0.48772 Hartree
64	-	0	0.50589 Hartree
65	-	0	0.51087 Hartree
66	-	0	0.52574 Hartree
67	-	0	0.53149 Hartree
68	-	0	0.55887 Hartree
69	-	0	0.56124 Hartree
70	-	0	0.58458 Hartree
71	-	0	0.60505 Hartree
72	-	0	0.62144 Hartree
73	-	0	0.63785 Hartree
74	-	0	0.67794 Hartree
75	-	0	0.73140 Hartree
76	-	0	0.73901 Hartree
77	-	0	0.76964 Hartree
78	-	0	0.80857 Hartree
79	-	0	0.81627 Hartree
80	-	0	0.83451 Hartree
81	-	0	0.84954 Hartree
82	-	0	0.86962 Hartree
83	-	0	0.87961 Hartree
84	-	0	0.88450 Hartree
85	-	0	0.90928 Hartree
86	-	0	0.91730 Hartree
87	-	0	0.94218 Hartree
88	-	0	0.94409 Hartree
89	-	0	0.98984 Hartree
90	-	0	1.03026 Hartree
91	-	0	1.09057 Hartree
92	-	0	1.11440 Hartree
93	-	0	1.18669 Hartree
94	-	0	1.29838 Hartree
95	-	0	1.31618 Hartree
96	-	0	1.38631 Hartree
97	-	0	1.39428 Hartree
98	-	0	1.42687 Hartree
99	-	0	1.51405 Hartree
100	-	0	1.57090 Hartree
101	-	0	1.61191 Hartree
102	-	0	1.63611 Hartree
103	-	0	1.70798 Hartree
104	-	0	1.73327 Hartree
105	-	0	1.75002 Hartree
106	-	0	1.80955 Hartree
107	-	0	1.89962 Hartree
108	-	0	1.90622 Hartree
109	-	0	1.91917 Hartree
110	-	0	1.94612 Hartree
111	-	0	1.99452 Hartree
112	-	0	2.00303 Hartree
113	-	0	2.01553 Hartree
114	-	0	2.08225 Hartree
115	-	0	2.10263 Hartree
116	-	0	2.13989 Hartree
117	-	0	2.21190 Hartree
118	-	0	2.26926 Hartree
119	-	0	2.34396 Hartree
120	-	0	2.35864 Hartree
121	-	0	2.39123 Hartree
122	-	0	2.40917 Hartree
123	-	0	2.42591 Hartree
124	-	0	2.49897 Hartree
125	-	0	2.61327 Hartree
126	-	0	2.66246 Hartree
127	-	0	2.67951 Hartree
128	-	0	2.74623 Hartree
129	-	0	2.77886 Hartree
130	-	0	2.93374 Hartree
131	-	0	3.95310 Hartree
132	-	0	4.15748 Hartree
133	-	0	4.18921 Hartree
134	-	0	4.38250 Hartree
135	-	0	4.51402 Hartree
136	-	0	4.54451 Hartree
137	-	0	8.63045 Hartree
138	-	0	72.91110 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.50994
2	C	0.05737
3	O	-0.58303
4	C	-0.11392
5	C	-0.49667
6	C	-0.46839
7	H	0.25127
8	H	0.23049
9	H	0.23996
10	H	0.24618
11	H	0.19985
12	H	0.24014
13	H	0.22627
14	Br	-0.02681
15	H	0.25118
16	H	0.25603

Natural Atomic Orbitals

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994221	-10.196895106 Hartree
2	C1 Val(2s)	1.053715933	-0.181814216 Hartree
3	C1 Ryd(3s)	0.001053232	1.467151312 Hartree
4	C1 Ryd(4s)	0.000041050	4.255094161 Hartree
5	C1 Val(2p)	1.065254098	-0.067774038 Hartree
6	C1 Ryd(3p)	0.003077045	0.641651991 Hartree
7	C1 Val(2p)	1.140451726	-0.085353988 Hartree
8	C1 Ryd(3p)	0.003044451	0.699622786 Hartree
9	C1 Val(2p)	1.236183939	-0.095246179 Hartree
10	C1 Ryd(3p)	0.002832555	0.789424574 Hartree
11	C1 Ryd(3d)	0.000868385	2.074549210 Hartree
12	C1 Ryd(3d)	0.000539313	1.955273950 Hartree
13	C1 Ryd(3d)	0.000739703	2.016447440 Hartree
14	C1 Ryd(3d)	0.000775461	2.167562905 Hartree
15	C1 Ryd(3d)	0.001370540	2.171072002 Hartree
16	C2 Cor(1s)	1.999994099	-10.290424534 Hartree
17	C2 Val(2s)	1.032871480	-0.242680316 Hartree
18	C2 Ryd(3s)	0.002184636	1.303418359 Hartree
19	C2 Ryd(4s)	0.000051180	4.274041750 Hartree
20	C2 Val(2p)	0.893846578	-0.146814487 Hartree
21	C2 Ryd(3p)	0.005028770	0.821552985 Hartree
22	C2 Val(2p)	0.849429507	-0.066337876 Hartree
23	C2 Ryd(3p)	0.009141210	0.616284086 Hartree
24	C2 Val(2p)	1.137078222	-0.112157257 Hartree
25	C2 Ryd(3p)	0.004253326	0.751071531 Hartree
26	C2 Ryd(3d)	0.001509751	2.110303867 Hartree
27	C2 Ryd(3d)	0.001079322	1.943353547 Hartree
28	C2 Ryd(3d)	0.001331888	2.084124230 Hartree
29	C2 Ryd(3d)	0.002248060	2.092823500 Hartree
30	C2 Ryd(3d)	0.002580306	2.147912319 Hartree
31	O3 Cor(1s)	1.999997982	-19.163727933 Hartree
32	O3 Val(2s)	1.622446080	-0.702336591 Hartree
33	O3 Ryd(3s)	0.001785953	1.767862923 Hartree
34	O3 Ryd(4s)	0.000068783	3.768356503 Hartree
35	O3 Val(2p)	1.458936594	-0.274494916 Hartree
36	O3 Ryd(3p)	0.001655565	1.316395378 Hartree
37	O3 Val(2p)	1.651076866	-0.294776387 Hartree
38	O3 Ryd(3p)	0.001978238	1.222879289 Hartree
39	O3 Val(2p)	1.833334308	-0.298166928 Hartree
40	O3 Ryd(3p)	0.002787856	1.154061588 Hartree
41	O3 Ryd(3d)	0.001532672	2.119468537 Hartree
42	O3 Ryd(3d)	0.001333405	2.058583284 Hartree
43	O3 Ryd(3d)	0.002225888	2.090548173 Hartree
44	O3 Ryd(3d)	0.002079047	2.320246065 Hartree
45	O3 Ryd(3d)	0.001793509	2.024393187 Hartree
46	C4 Cor(1s)	1.999993951	-10.243645448 Hartree
47	C4 Val(2s)	1.034186554	-0.191980019 Hartree
48	C4 Ryd(3s)	0.001471750	1.330488531 Hartree
49	C4 Ryd(4s)	0.000059019	4.304674457 Hartree
50	C4 Val(2p)	0.731165415	-0.042838029 Hartree
51	C4 Ryd(3p)	0.004183948	0.616694229 Hartree
52	C4 Val(2p)	1.148090353	-0.083862728 Hartree
53	C4 Ryd(3p)	0.003544309	0.725425447 Hartree
54	C4 Val(2p)	1.181587022	-0.094342924 Hartree
55	C4 Ryd(3p)	0.002867958	0.745102643 Hartree
56	C4 Ryd(3d)	0.001278370	2.123519931 Hartree
57	C4 Ryd(3d)	0.001164256	1.989334286 Hartree
58	C4 Ryd(3d)	0.000723372	2.032637696 Hartree
59	C4 Ryd(3d)	0.001730259	2.179379214 Hartree
60	C4 Ryd(3d)	0.001868928	2.173805851 Hartree
61	C5 Cor(1s)	1.999994235	-10.195354011 Hartree
62	C5 Val(2s)	1.052729828	-0.180200367 Hartree
63	C5 Ryd(3s)	0.000654830	1.454378489 Hartree
64	C5 Ryd(4s)	0.000039513	4.267892463 Hartree
65	C5 Val(2p)	1.181993135	-0.084590386 Hartree
66	C5 Ryd(3p)	0.003165841	0.757012458 Hartree
67	C5 Val(2p)	1.039301024	-0.060091385 Hartree
68	C5 Ryd(3p)	0.001432587	0.611956040 Hartree
69	C5 Val(2p)	1.211263846	-0.087982624 Hartree
70	C5 Ryd(3p)	0.002012473	0.734007505 Hartree
71	C5 Ryd(3d)	0.000647434	2.120313697 Hartree
72	C5 Ryd(3d)	0.000474082	1.968098511 Hartree
73	C5 Ryd(3d)	0.000460484	1.990327882 Hartree
74	C5 Ryd(3d)	0.000964086	2.125266181 Hartree
75	C5 Ryd(3d)	0.001536123	2.193019908 Hartree
76	C6 Cor(1s)	1.999994108	-10.199337392 Hartree
77	C6 Val(2s)	1.045059211	-0.178110565 Hartree
78	C6 Ryd(3s)	0.000574908	1.459031083 Hartree
79	C6 Ryd(4s)	0.000038171	4.265395686 Hartree
80	C6 Val(2p)	1.058042028	-0.063865466 Hartree
81	C6 Ryd(3p)	0.001739030	0.644807275 Hartree
82	C6 Val(2p)	1.136027356	-0.075829592 Hartree
83	C6 Ryd(3p)	0.002957048	0.709686426 Hartree
84	C6 Val(2p)	1.217095754	-0.090382938 Hartree
85	C6 Ryd(3p)	0.002795729	0.769258504 Hartree
86	C6 Ryd(3d)	0.000808317	2.074570762 Hartree
87	C6 Ryd(3d)	0.000410473	1.950000285 Hartree
88	C6 Ryd(3d)	0.000600166	2.017834013 Hartree
89	C6 Ryd(3d)	0.000783086	2.183978152 Hartree
90	C6 Ryd(3d)	0.001459895	2.174678431 Hartree
91	H7 Val(1s)	0.747716203	0.103128496 Hartree
92	H7 Ryd(2s)	0.001009764	0.639823937 Hartree
93	H8 Val(1s)	0.767624396	0.085608450 Hartree
94	H8 Ryd(2s)	0.001887908	0.662596745 Hartree
95	H9 Val(1s)	0.757914538	0.095917410 Hartree
96	H9 Ryd(2s)	0.002121544	0.662467202 Hartree
97	H10 Val(1s)	0.752532569	0.092921274 Hartree
98	H10 Ryd(2s)	0.001288704	0.644277136 Hartree
99	H11 Val(1s)	0.797615940	0.066326199 Hartree
100	H11 Ryd(2s)	0.002532093	0.661889596 Hartree
101	H12 Val(1s)	0.758951909	0.101235945 Hartree
102	H12 Ryd(2s)	0.000907360	0.607651418 Hartree
103	H13 Val(1s)	0.770121995	0.084570816 Hartree
104	H13 Ryd(2s)	0.003606470	0.619886331 Hartree
105	Br14 Cor(2s)	1.999999923	-50.877734375 Hartree
106	Br14 Cor(1s)	2.000000000	-475.205416654 Hartree
107	Br14 Cor(3s)	1.999927948	-27.185256144 Hartree
108	Br14 Val(4s)	1.891160728	-0.705344683 Hartree
109	Br14 Ryd(5s)	0.002778036	0.446743664 Hartree
110	Br14 Ryd(6s)	0.000041902	1.655622454 Hartree
111	Br14 Ryd(7s)	0.000001341	47.367810678 Hartree
112	Br14 Ryd(8s)	0.000000181	34.048798235 Hartree
113	Br14 Cor(2p)	1.999999759	-22.955180065 Hartree
114	Br14 Cor(3p)	1.999974844	-39.932820770 Hartree
115	Br14 Val(4p)	1.217830375	-0.223731876 Hartree
116	Br14 Ryd(5p)	0.002813694	0.596214091 Hartree
117	Br14 Cor(2p)	1.999999966	-22.944836800 Hartree
118	Br14 Cor(3p)	1.999995557	-39.928332847 Hartree
119	Br14 Val(4p)	1.967628440	-0.267203234 Hartree
120	Br14 Ryd(5p)	0.000725262	0.570843542 Hartree
121	Br14 Cor(2p)	1.999999959	-22.945359417 Hartree
122	Br14 Cor(3p)	1.999996952	-39.928572696 Hartree
123	Br14 Val(4p)	1.935811570	-0.266316798 Hartree
124	Br14 Ryd(5p)	0.000940601	0.557381211 Hartree
125	Br14 Cor(3d)	1.999996227	-2.628680883 Hartree
126	Br14 Ryd(4d)	0.001004017	0.668734073 Hartree
127	Br14 Cor(3d)	1.999995366	-2.629179364 Hartree
128	Br14 Ryd(4d)	0.001480014	0.754867200 Hartree
129	Br14 Cor(3d)	1.999998700	-2.619808163 Hartree
130	Br14 Ryd(4d)	0.000186176	0.537324283 Hartree
131	Br14 Cor(3d)	1.999991172	-2.628807897 Hartree
132	Br14 Ryd(4d)	0.003266559	0.891892889 Hartree
133	Br14 Cor(3d)	1.999996514	-2.623118498 Hartree
134	Br14 Ryd(4d)	0.001268580	0.630191899 Hartree
135	H15 Val(1s)	0.746160679	0.100892247 Hartree
136	H15 Ryd(2s)	0.002656710	0.668469811 Hartree
137	H16 Val(1s)	0.742466865	0.102012361 Hartree
138	H16 Ryd(2s)	0.001500994	0.646535718 Hartree

Natural Hybrid Orbitals

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994221	-10.196895106 Hartree
2	CR(1)C2 s(100.00%)	1.999994099	-10.290424534 Hartree
3	CR(1)O3 s(100.00%)	1.999997982	-19.163727933 Hartree
4	CR(1)C4 s(100.00%)	1.999993951	-10.243645448 Hartree
5	CR(1)C5 s(100.00%)	1.999994235	-10.195354011 Hartree
6	CR(1)C6 s(100.00%)	1.999994108	-10.199337392 Hartree
7	CR(1)Br14 s(100.00%)	1.999999923	-50.877734375 Hartree
8	CR(2)Br14 s(100.00%)	2.000000000	-475.205416654 Hartree
9	CR(3)Br14 s(100.00%)	1.999927948	-27.185256144 Hartree
10	CR(4)Br14 s(0.00%)p1.00(100.00%)	1.999999759	-22.955180065 Hartree
11	CR(5)Br14 s(0.00%)p1.00(100.00%)	1.999974844	-39.932820770 Hartree
12	CR(6)Br14 s(0.00%)p1.00(100.00%)	1.999999966	-22.944836800 Hartree
13	CR(7)Br14 s(0.00%)p1.00(100.00%)	1.999995557	-39.928332847 Hartree
14	CR(8)Br14 s(0.00%)p1.00(100.00%)	1.999999959	-22.945359417 Hartree
15	CR(9)Br14 s(0.00%)p1.00(100.00%)	1.999996952	-39.928572696 Hartree
16	CR(10)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996227	-2.628680883 Hartree
17	CR(11)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995366	-2.629179364 Hartree
18	CR(12)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998700	-2.619808163 Hartree
19	CR(13)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999991172	-2.628807897 Hartree
20	CR(14)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996514	-2.623118498 Hartree
21	LP(1)O3 s(44.96%)p1.22(54.96%)d0.00(0.08%)	1.956637519	-0.493472097 Hartree
22	LP(2)O3 s(0.02%)p99.99(99.87%)d6.59(0.11%)	1.921123397	-0.296047356 Hartree
23	LP(1)Br14 s(88.43%)p0.13(11.57%)d0.00(0.00%)	1.996661598	-0.678699286 Hartree
24	LP(2)Br14 s(0.11%)p99.99(99.87%)d0.17(0.02%)	1.982758869	-0.269519299 Hartree
25	LP(3)Br14 s(0.04%)p99.99(99.93%)d0.57(0.02%)	1.965109942	-0.267336446 Hartree
26	BD(1)C1(C2) 1s(26.10%)p2.83(73.83%)d0.00(0.07%)	1.003060094	-0.086547084 Hartree
27	BD(1)C2(C1) 2s(33.30%)p2.00(66.64%)d0.00(0.06%)	1.021449968	-0.111094883 Hartree
28	BD(1)C1(C6) 1s(26.94%)p2.71(73.01%)d0.00(0.05%)	1.002654492	-0.076752107 Hartree
29	BD(1)C6(C1) 6s(26.51%)p2.77(73.44%)d0.00(0.05%)	0.989236279	-0.074878727 Hartree
30	BD(1)C1(H15) 1s(23.08%)p3.33(76.84%)d0.00(0.09%)	1.248596413	-0.124771606 Hartree
31	BD(1)H15(C1) 15s(100.00%)	0.746147335	0.103390552 Hartree
32	BD(1)C1(H16) 1s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.246922748	-0.123848325 Hartree
33	BD(1)H16(C1) 16s(100.00%)	0.742463855	0.103198250 Hartree
34	BD(1)C2(O3) 2s(22.29%)p3.48(77.50%)d0.01(0.21%)	0.686993191	-0.050017570 Hartree
35	BD(1)O3(C2) 3s(28.91%)p2.45(70.92%)d0.01(0.18%)	1.346095212	-0.397412531 Hartree
36	BD(1)C2(H13) 2s(28.28%)p2.53(71.61%)d0.00(0.11%)	1.255497289	-0.164714315 Hartree
37	BD(1)H13(C2) 13s(100.00%)	0.770036730	0.090688926 Hartree
38	BD(1)C2(Br14) 2s(16.21%)p5.16(83.64%)d0.01(0.15%)	0.957900171	-0.215474416 Hartree
39	BD(1)Br14(C2) 14s(11.60%)p7.58(87.96%)d0.04(0.44%)	1.079185396	-0.235416269 Hartree
40	BD(1)O3(C4) 3s(26.08%)p2.83(73.75%)d0.01(0.17%)	1.351486843	-0.379880864 Hartree
41	BD(1)C4(O3) 4s(19.33%)p4.16(80.45%)d0.01(0.21%)	0.650909240	-0.037013138 Hartree
42	BD(1)C4(C5) 4s(29.88%)p2.34(70.06%)d0.00(0.06%)	0.996702433	-0.081885163 Hartree
43	BD(1)C5(C4) 5s(26.20%)p2.81(73.74%)d0.00(0.06%)	1.017272551	-0.080746953 Hartree
44	BD(1)C4(H11) 4s(25.22%)p2.96(74.68%)d0.00(0.10%)	1.219259246	-0.137406838 Hartree
45	BD(1)H11(C4) 11s(100.00%)	0.797580683	0.070109500 Hartree
46	BD(1)C4(H12) 4s(25.55%)p2.91(74.35%)d0.00(0.10%)	1.237262670	-0.129336069 Hartree
47	BD(1)H12(C4) 12s(100.00%)	0.758948471	0.102478109 Hartree
48	BD(1)C5(C6) 5s(27.06%)p2.69(72.89%)d0.00(0.05%)	0.999795588	-0.072648248 Hartree
49	BD(1)C6(C5) 6s(26.94%)p2.71(73.01%)d0.00(0.05%)	0.998700096	-0.074295530 Hartree
50	BD(1)C5(H9) 5s(23.10%)p3.33(76.81%)d0.00(0.09%)	1.237846942	-0.121164199 Hartree
51	BD(1)H9(C5) 9s(100.00%)	0.757905326	0.097970744 Hartree
52	BD(1)C5(H10) 5s(23.62%)p3.23(76.30%)d0.00(0.08%)	1.235477294	-0.121471494 Hartree
53	BD(1)H10(C5) 10s(100.00%)	0.752530112	0.093979780 Hartree
54	BD(1)C6(H7) 6s(23.78%)p3.20(76.14%)d0.00(0.08%)	1.243586083	-0.120524167 Hartree
55	BD(1)H7(C6) 7s(100.00%)	0.747714401	0.104044602 Hartree
56	BD(1)C6(H8) 6s(22.70%)p3.40(77.21%)d0.00(0.09%)	1.230305137	-0.122729675 Hartree
57	BD(1)H8(C6) 8s(100.00%)	0.767616126	0.087522657 Hartree
58	RY(1)C1 s(2.48%)p37.26(92.49%)d2.02(5.03%)	0.003953535	1.035707881 Hartree
59	RY(2)C1 s(2.70%)p35.16(95.06%)d0.83(2.23%)	0.002576787	0.697398067 Hartree
60	RY(3)C1 s(0.07%)p99.99(73.19%)d99.99(26.74%)	0.000917141	1.027403991 Hartree
61	RY(4)C1 s(84.85%)p0.05(4.59%)d0.12(10.56%)	0.000748766	1.597013058 Hartree
62	RY(5)C1 s(10.80%)p0.53(5.69%)d7.73(83.51%)	0.000178017	2.163419667 Hartree
63	RY(6)C1 s(0.31%)p6.90(2.12%)d99.99(97.57%)	0.000155241	2.020847922 Hartree
64	RY(7)C1 s(0.28%)p29.54(8.13%)d99.99(91.59%)	0.000118028	1.896803456 Hartree
65	RY(8)C1 s(7.57%)p2.14(16.22%)d10.07(76.21%)	0.000048906	2.007284662 Hartree
66	RY(9)C1 s(4.12%)p0.35(1.43%)d22.90(94.44%)	0.000011965	1.941746122 Hartree
67	RY(10)C1 s(86.84%)p0.02(1.34%)d0.14(11.82%)	0.000005296	3.831956205 Hartree
68	RY(1)C2 s(2.20%)p40.63(89.42%)d3.81(8.38%)	0.008888448	0.745957034 Hartree
69	RY(2)C2 s(0.62%)p99.99(81.20%)d29.54(18.19%)	0.004010246	1.123999217 Hartree
70	RY(3)C2 s(1.09%)p78.58(85.57%)d12.25(13.34%)	0.003529388	0.829221456 Hartree
71	RY(4)C2 s(17.31%)p0.12(2.16%)d4.65(80.53%)	0.002026353	1.929429831 Hartree
72	RY(5)C2 s(13.73%)p0.67(9.19%)d5.61(77.08%)	0.000880924	1.943451652 Hartree
73	RY(6)C2 s(34.58%)p0.06(2.13%)d1.83(63.28%)	0.000734020	1.687374293 Hartree
74	RY(7)C2 s(0.22%)p63.07(13.86%)d99.99(85.92%)	0.000440425	1.949966307 Hartree
75	RY(8)C2 s(32.16%)p0.17(5.32%)d1.94(62.52%)	0.000225480	1.848852914 Hartree
76	RY(9)C2 s(17.69%)p0.47(8.37%)d4.18(73.94%)	0.000052819	2.333270581 Hartree
77	RY(10)C2 s(80.32%)p0.04(3.38%)d0.20(16.30%)	0.000005514	3.726674139 Hartree
78	RY(1)O3 s(8.65%)p10.27(88.83%)d0.29(2.51%)	0.003404600	1.143264496 Hartree
79	RY(2)O3 s(28.44%)p2.31(65.57%)d0.21(5.99%)	0.002643233	1.133223485 Hartree
80	RY(3)O3 s(48.59%)p0.91(44.15%)d0.15(7.27%)	0.000869428	1.804881050 Hartree
81	RY(4)O3 s(11.41%)p6.31(71.94%)d1.46(16.65%)	0.000581268	1.742879613 Hartree
82	RY(5)O3 s(2.62%)p1.50(3.92%)d35.68(93.46%)	0.000083523	2.085868389 Hartree
83	RY(6)O3 s(15.74%)p0.20(3.08%)d5.16(81.18%)	0.000046581	2.421392349 Hartree
84	RY(7)O3 s(4.46%)p0.49(2.19%)d20.91(93.35%)	0.000039515	2.122898250 Hartree
85	RY(8)O3 s(30.83%)p0.15(4.57%)d2.10(64.60%)	0.000012412	2.545142246 Hartree
86	RY(9)O3 s(0.09%)p99.99(11.90%)d99.99(88.01%)	0.000005436	2.019308425 Hartree
87	RY(10)O3 s(49.20%)p0.09(4.36%)d0.94(46.44%)	0.000005796	2.820974649 Hartree
88	RY(1)C4 s(1.19%)p77.35(91.97%)d5.75(6.84%)	0.003549683	1.006970548 Hartree
89	RY(2)C4 s(6.90%)p10.34(71.36%)d3.15(21.74%)	0.003095899	1.011205563 Hartree
90	RY(3)C4 s(20.85%)p0.23(4.71%)d3.57(74.44%)	0.001545661	1.828875017 Hartree
91	RY(4)C4 s(2.35%)p23.84(56.04%)d17.71(41.61%)	0.000810082	1.292944863 Hartree
92	RY(5)C4 s(25.72%)p0.39(10.09%)d2.50(64.20%)	0.000374245	1.731026884 Hartree
93	RY(6)C4 s(28.66%)p0.25(7.03%)d2.24(64.31%)	0.000233526	2.003237114 Hartree
94	RY(7)C4 s(2.27%)p12.63(28.70%)d30.38(69.03%)	0.000130846	1.751676048 Hartree
95	RY(8)C4 s(19.78%)p1.38(27.35%)d2.67(52.87%)	0.000032616	1.559796676 Hartree
96	RY(9)C4 s(77.12%)p0.01(0.67%)d0.29(22.21%)	0.000010500	3.753372505 Hartree
97	RY(10)C4 s(15.18%)p0.17(2.54%)d5.42(82.28%)	0.000004867	2.254574577 Hartree
98	RY(1)C5 s(3.56%)p25.17(89.71%)d1.89(6.73%)	0.003342455	1.065167005 Hartree
99	RY(2)C5 s(1.83%)p43.60(79.68%)d10.12(18.49%)	0.001268729	0.913191810 Hartree
100	RY(3)C5 s(0.35%)p99.99(86.64%)d37.48(13.01%)	0.000887805	0.820127976 Hartree
101	RY(4)C5 s(85.64%)p0.04(3.63%)d0.13(10.73%)	0.000359235	1.735777155 Hartree
102	RY(5)C5 s(5.51%)p0.95(5.21%)d16.21(89.28%)	0.000172097	1.924765032 Hartree
103	RY(6)C5 s(1.74%)p4.25(7.42%)d52.09(90.84%)	0.000135037	1.985414029 Hartree
104	RY(7)C5 s(0.30%)p23.07(6.90%)d99.99(92.80%)	0.000080100	2.100998817 Hartree
105	RY(8)C5 s(13.68%)p1.17(15.96%)d5.14(70.36%)	0.000027599	1.979333919 Hartree
106	RY(9)C5 s(3.07%)p1.09(3.34%)d30.47(93.59%)	0.000006846	1.915180976 Hartree
107	RY(10)C5 s(84.35%)p0.02(1.76%)d0.16(13.89%)	0.000003007	3.765482550 Hartree
108	RY(1)C6 s(2.58%)p34.73(89.54%)d3.06(7.88%)	0.003895867	1.077689435 Hartree
109	RY(2)C6 s(1.65%)p44.51(73.23%)d15.27(25.13%)	0.001296508	1.022148828 Hartree
110	RY(3)C6 s(0.04%)p99.99(89.02%)d99.99(10.94%)	0.000684775	0.801786223 Hartree
111	RY(4)C6 s(85.89%)p0.03(2.53%)d0.13(11.57%)	0.000346238	1.721484868 Hartree
112	RY(5)C6 s(0.01%)p99.99(1.94%)d99.99(98.04%)	0.000181506	1.873696349 Hartree
113	RY(6)C6 s(0.48%)p17.63(8.47%)d99.99(91.05%)	0.000082000	2.066823010 Hartree
114	RY(7)C6 s(20.03%)p0.94(18.79%)d3.06(61.19%)	0.000050263	2.204000382 Hartree
115	RY(8)C6 s(11.48%)p0.85(9.78%)d6.86(78.73%)	0.000020224	1.914114091 Hartree
116	RY(9)C6 s(55.27%)p0.02(1.33%)d0.79(43.40%)	0.000004698	3.059479714 Hartree
117	RY(10)C6 s(22.63%)p0.25(5.59%)d3.17(71.78%)	0.000001496	2.492257257 Hartree
118	RY(1)H7 s(100.00%)	0.001011566	0.638907831 Hartree
119	RY(1)H8 s(100.00%)	0.001896177	0.660682539 Hartree
120	RY(1)H9 s(100.00%)	0.002130756	0.660413867 Hartree
121	RY(1)H10 s(100.00%)	0.001291162	0.643218630 Hartree
122	RY(1)H11 s(100.00%)	0.002567350	0.658106295 Hartree
123	RY(1)H12 s(100.00%)	0.000910798	0.606409255 Hartree
124	RY(1)H13 s(100.00%)	0.003691736	0.613768221 Hartree
125	RY(1)Br14 s(2.14%)p16.56(35.42%)d29.19(62.44%)	0.001448458	0.566119752 Hartree
126	RY(2)Br14 s(0.45%)p93.26(41.86%)d99.99(57.69%)	0.000724544	0.555713235 Hartree
127	RY(3)Br14 s(15.17%)p4.16(63.13%)d1.43(21.70%)	0.000516010	0.553150211 Hartree
128	RY(4)Br14 s(16.39%)p2.06(33.82%)d3.04(49.79%)	0.000274425	0.645894675 Hartree
129	RY(5)Br14 s(1.16%)p2.82(3.26%)d82.75(95.59%)	0.000131466	0.541586428 Hartree
130	RY(6)Br14 s(13.16%)p1.81(23.81%)d4.79(63.03%)	0.000055483	0.983018386 Hartree
131	RY(7)Br14 s(7.92%)p1.94(15.39%)d9.69(76.69%)	0.000043103	0.594095379 Hartree
132	RY(8)Br14 s(63.94%)p0.18(11.65%)d0.38(24.41%)	0.000017372	2.990757727 Hartree
133	RY(9)Br14 s(67.45%)p0.27(18.08%)d0.21(14.48%)	0.000007199	1.094855872 Hartree
134	RY(10)Br14 s(16.41%)p3.13(51.34%)d1.97(32.25%)	0.000002979	2.545998949 Hartree
135	RY(11)Br14 s(96.04%)p0.03(2.68%)d0.01(1.27%)	0.000000534	30.745075311 Hartree
136	RY(12)Br14 s(99.60%)p0.00(0.22%)d0.00(0.18%)	0.000000098	46.898533002 Hartree
137	RY(1)H15 s(100.00%)	0.002670054	0.665971506 Hartree
138	RY(1)H16 s(100.00%)	0.001504004	0.645349829 Hartree

Natural Bond Orbitals

Display Range		- / 138
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	978	1.999994221	-10.196895106 Hartree
2	CR(1)C2	979	1.999994099	-10.290424534 Hartree
3	CR(1)O3	980	1.999997982	-19.163727933 Hartree
4	CR(1)C4	981	1.999993951	-10.243645448 Hartree
5	CR(1)C5	982	1.999994235	-10.195354011 Hartree
6	CR(1)C6	983	1.999994108	-10.199337392 Hartree
7	CR(1)Br14	984	1.999999923	-50.877734375 Hartree
8	CR(2)Br14	985	2.000000000	-475.205416654 Hartree
9	CR(3)Br14	986	1.999927948	-27.185256144 Hartree
10	CR(4)Br14	987	1.999999759	-22.955180065 Hartree
11	CR(5)Br14	988	1.999974844	-39.932820770 Hartree
12	CR(6)Br14	989	1.999999966	-22.944836800 Hartree
13	CR(7)Br14	990	1.999995557	-39.928332847 Hartree
14	CR(8)Br14	991	1.999999959	-22.945359417 Hartree
15	CR(9)Br14	992	1.999996952	-39.928572696 Hartree
16	CR(10)Br14	993	1.999996227	-2.628680883 Hartree
17	CR(11)Br14	994	1.999995366	-2.629179364 Hartree
18	CR(12)Br14	995	1.999998700	-2.619808163 Hartree
19	CR(13)Br14	996	1.999991172	-2.628807897 Hartree
20	CR(14)Br14	997	1.999996514	-2.623118498 Hartree
21	LP(1)O3	998	1.956637519	-0.493472097 Hartree
22	LP(2)O3	999	1.921123397	-0.296047356 Hartree
23	LP(1)Br14	1000	1.996661598	-0.678699286 Hartree
24	LP(2)Br14	1001	1.982758869	-0.269519299 Hartree
25	LP(3)Br14	1002	1.965109942	-0.267336446 Hartree
26	BD(1)C1-C2	1003, 1004	1.989725720	-0.562757525 Hartree
27	BD(1)C1-C6	1005, 1006	1.974049607	-0.518115798 Hartree
28	BD(1)C1-H15	1007, 1008	1.979825358	-0.469650094 Hartree
29	BD(1)C1-H16	1009, 1010	1.978348085	-0.474240126 Hartree
30	BD(1)C2-O3	1011, 1012	1.991183568	-0.750178813 Hartree
31	BD(1)C2-H13	1013, 1014	1.988266052	-0.517425904 Hartree
32	BD(1)C2-Br14	1015, 1016	1.982549458	-0.504665475 Hartree
33	BD(1)O3-C4	1017, 1018	1.977702161	-0.699739005 Hartree
34	BD(1)C4-C5	1019, 1020	1.990273941	-0.537887247 Hartree
35	BD(1)C4-H11	1021, 1022	1.988911185	-0.491887393 Hartree
36	BD(1)C4-H12	1023, 1024	1.983436545	-0.491298099 Hartree
37	BD(1)C5-C6	1025, 1026	1.984513627	-0.519840550 Hartree
38	BD(1)C5-H9	1027, 1028	1.981203221	-0.469381634 Hartree
39	BD(1)C5-H10	1029, 1030	1.977120878	-0.474141941 Hartree
40	BD(1)C6-H7	1031, 1032	1.981015280	-0.472384513 Hartree
41	BD(1)C6-H8	1033, 1034	1.983048746	-0.471823593 Hartree
42	BD*(1)C1-C2		0.034784342	0.365115558 Hartree
43	BD*(1)C1-C6		0.017841164	0.366484965 Hartree
44	BD*(1)C1-H15		0.014918390	0.448269040 Hartree
45	BD*(1)C1-H16		0.011038519	0.453590051 Hartree
46	BD*(1)C2-O3		0.041904835	0.302748712 Hartree
47	BD*(1)C2-H13		0.037267966	0.443400514 Hartree
48	BD*(1)C2-Br14		0.054536109	0.053774790 Hartree
49	BD*(1)O3-C4		0.024693922	0.282845003 Hartree
50	BD*(1)C4-C5		0.023701043	0.375255131 Hartree
51	BD*(1)C4-H11		0.027928744	0.424590055 Hartree
52	BD*(1)C4-H12		0.012774596	0.464440139 Hartree
53	BD*(1)C5-C6		0.013982057	0.372896772 Hartree
54	BD*(1)C5-H9		0.014549046	0.446188179 Hartree
55	BD*(1)C5-H10		0.010886527	0.446650226 Hartree
56	BD*(1)C6-H7		0.010285204	0.455904948 Hartree
57	BD*(1)C6-H8		0.014872518	0.436616575 Hartree
58	RY(1)C1	1035	0.003953535	1.035707881 Hartree
59	RY(2)C1	1036	0.002576787	0.697398067 Hartree
60	RY(3)C1	1037	0.000917141	1.027403991 Hartree
61	RY(4)C1	1038	0.000748766	1.597013058 Hartree
62	RY(5)C1	1039	0.000178017	2.163419667 Hartree
63	RY(6)C1	1040	0.000155241	2.020847922 Hartree
64	RY(7)C1	1041	0.000118028	1.896803456 Hartree
65	RY(8)C1	1042	0.000048906	2.007284662 Hartree
66	RY(9)C1	1043	0.000011965	1.941746122 Hartree
67	RY(10)C1	1044	0.000005296	3.831956205 Hartree
68	RY(1)C2	1045	0.008888448	0.745957034 Hartree
69	RY(2)C2	1046	0.004010246	1.123999217 Hartree
70	RY(3)C2	1047	0.003529388	0.829221456 Hartree
71	RY(4)C2	1048	0.002026353	1.929429831 Hartree
72	RY(5)C2	1049	0.000880924	1.943451652 Hartree
73	RY(6)C2	1050	0.000734020	1.687374293 Hartree
74	RY(7)C2	1051	0.000440425	1.949966307 Hartree
75	RY(8)C2	1052	0.000225480	1.848852914 Hartree
76	RY(9)C2	1053	0.000052819	2.333270581 Hartree
77	RY(10)C2	1054	0.000005514	3.726674139 Hartree
78	RY(1)O3	1055	0.003404600	1.143264496 Hartree
79	RY(2)O3	1056	0.002643233	1.133223485 Hartree
80	RY(3)O3	1057	0.000869428	1.804881050 Hartree
81	RY(4)O3	1058	0.000581268	1.742879613 Hartree
82	RY(5)O3	1059	0.000083523	2.085868389 Hartree
83	RY(6)O3	1060	0.000046581	2.421392349 Hartree
84	RY(7)O3	1061	0.000039515	2.122898250 Hartree
85	RY(8)O3	1062	0.000012412	2.545142246 Hartree
86	RY(9)O3	1063	0.000005436	2.019308425 Hartree
87	RY(10)O3	1064	0.000005796	2.820974649 Hartree
88	RY(1)C4	1065	0.003549683	1.006970548 Hartree
89	RY(2)C4	1066	0.003095899	1.011205563 Hartree
90	RY(3)C4	1067	0.001545661	1.828875017 Hartree
91	RY(4)C4	1068	0.000810082	1.292944863 Hartree
92	RY(5)C4	1069	0.000374245	1.731026884 Hartree
93	RY(6)C4	1070	0.000233526	2.003237114 Hartree
94	RY(7)C4	1071	0.000130846	1.751676048 Hartree
95	RY(8)C4	1072	0.000032616	1.559796676 Hartree
96	RY(9)C4	1073	0.000010500	3.753372505 Hartree
97	RY(10)C4	1074	0.000004867	2.254574577 Hartree
98	RY(1)C5	1075	0.003342455	1.065167005 Hartree
99	RY(2)C5	1076	0.001268729	0.913191810 Hartree
100	RY(3)C5	1077	0.000887805	0.820127976 Hartree
101	RY(4)C5	1078	0.000359235	1.735777155 Hartree
102	RY(5)C5	1079	0.000172097	1.924765032 Hartree
103	RY(6)C5	1080	0.000135037	1.985414029 Hartree
104	RY(7)C5	1081	0.000080100	2.100998817 Hartree
105	RY(8)C5	1082	0.000027599	1.979333919 Hartree
106	RY(9)C5	1083	0.000006846	1.915180976 Hartree
107	RY(10)C5	1084	0.000003007	3.765482550 Hartree
108	RY(1)C6	1085	0.003895867	1.077689435 Hartree
109	RY(2)C6	1086	0.001296508	1.022148828 Hartree
110	RY(3)C6	1087	0.000684775	0.801786223 Hartree
111	RY(4)C6	1088	0.000346238	1.721484868 Hartree
112	RY(5)C6	1089	0.000181506	1.873696349 Hartree
113	RY(6)C6	1090	0.000082000	2.066823010 Hartree
114	RY(7)C6	1091	0.000050263	2.204000382 Hartree
115	RY(8)C6	1092	0.000020224	1.914114091 Hartree
116	RY(9)C6	1093	0.000004698	3.059479714 Hartree
117	RY(10)C6	1094	0.000001496	2.492257257 Hartree
118	RY(1)H7	1095	0.001011566	0.638907831 Hartree
119	RY(1)H8	1096	0.001896177	0.660682539 Hartree
120	RY(1)H9	1097	0.002130756	0.660413867 Hartree
121	RY(1)H10	1098	0.001291162	0.643218630 Hartree
122	RY(1)H11	1099	0.002567350	0.658106295 Hartree
123	RY(1)H12	1100	0.000910798	0.606409255 Hartree
124	RY(1)H13	1101	0.003691736	0.613768221 Hartree
125	RY(1)Br14	1102	0.001448458	0.566119752 Hartree
126	RY(2)Br14	1103	0.000724544	0.555713235 Hartree
127	RY(3)Br14	1104	0.000516010	0.553150211 Hartree
128	RY(4)Br14	1105	0.000274425	0.645894675 Hartree
129	RY(5)Br14	1106	0.000131466	0.541586428 Hartree
130	RY(6)Br14	1107	0.000055483	0.983018386 Hartree
131	RY(7)Br14	1108	0.000043103	0.594095379 Hartree
132	RY(8)Br14	1109	0.000017372	2.990757727 Hartree
133	RY(9)Br14	1110	0.000007199	1.094855872 Hartree
134	RY(10)Br14	1111	0.000002979	2.545998949 Hartree
135	RY(11)Br14	1112	0.000000534	30.745075311 Hartree
136	RY(12)Br14	1113	0.000000098	46.898533002 Hartree
137	RY(1)H15	1114	0.002670054	0.665971506 Hartree
138	RY(1)H16	1115	0.001504004	0.645349829 Hartree

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