WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3BrO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2724.95437267 Hartree
Dipole Moment	2.8310 Debye
Server	batch (413325)
CPU time	5.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.505234
2	C	0.408031
3	O	-0.334342
4	Br	-0.176295
5	H	0.207324
6	H	0.207324
7	H	0.193193

Molecular Orbitals

Display Range		- / 81
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.90283 Hartree
2	-	2	-61.86586 Hartree
3	-	2	-56.38621 Hartree
4	-	2	-56.38321 Hartree
5	-	2	-56.38287 Hartree
6	-	2	-19.19813 Hartree
7	-	2	-10.34638 Hartree
8	-	2	-10.22841 Hartree
9	-	2	-8.57803 Hartree
10	-	2	-6.53065 Hartree
11	-	2	-6.52050 Hartree
12	-	2	-6.51917 Hartree
13	-	2	-2.64662 Hartree
14	-	2	-2.64404 Hartree
15	-	2	-2.64300 Hartree
16	-	2	-2.63491 Hartree
17	-	2	-2.63487 Hartree
18	-	2	-1.10387 Hartree
19	-	2	-0.80265 Hartree
20	-	2	-0.75008 Hartree
21	-	2	-0.56158 Hartree
22	-	2	-0.48993 Hartree
23	-	2	-0.47981 Hartree
24	-	2	-0.47786 Hartree
25	-	2	-0.41804 Hartree
26	-	2	-0.40606 Hartree
27	-	2	-0.29761 Hartree
28	-	2	-0.29297 Hartree
29	-	2	-0.28345 Hartree
30	-	0	-0.04390 Hartree
31	-	0	-0.01038 Hartree
32	-	0	0.09301 Hartree
33	-	0	0.13130 Hartree
34	-	0	0.14320 Hartree
35	-	0	0.22043 Hartree
36	-	0	0.25210 Hartree
37	-	0	0.28152 Hartree
38	-	0	0.42912 Hartree
39	-	0	0.44434 Hartree
40	-	0	0.45688 Hartree
41	-	0	0.46752 Hartree
42	-	0	0.47291 Hartree
43	-	0	0.49571 Hartree
44	-	0	0.50697 Hartree
45	-	0	0.54598 Hartree
46	-	0	0.59243 Hartree
47	-	0	0.64720 Hartree
48	-	0	0.67646 Hartree
49	-	0	0.68341 Hartree
50	-	0	0.76321 Hartree
51	-	0	0.79079 Hartree
52	-	0	0.83405 Hartree
53	-	0	0.86789 Hartree
54	-	0	0.87783 Hartree
55	-	0	0.92196 Hartree
56	-	0	0.94450 Hartree
57	-	0	0.99086 Hartree
58	-	0	1.07385 Hartree
59	-	0	1.30339 Hartree
60	-	0	1.37427 Hartree
61	-	0	1.53235 Hartree
62	-	0	1.53555 Hartree
63	-	0	1.56558 Hartree
64	-	0	1.70907 Hartree
65	-	0	1.78481 Hartree
66	-	0	1.79290 Hartree
67	-	0	1.82343 Hartree
68	-	0	2.03441 Hartree
69	-	0	2.03848 Hartree
70	-	0	2.14127 Hartree
71	-	0	2.27130 Hartree
72	-	0	2.35352 Hartree
73	-	0	2.51189 Hartree
74	-	0	2.57836 Hartree
75	-	0	2.81851 Hartree
76	-	0	2.95039 Hartree
77	-	0	3.91968 Hartree
78	-	0	4.07083 Hartree
79	-	0	4.34554 Hartree
80	-	0	8.60779 Hartree
81	-	0	72.72820 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.78349
2	C	0.53159
3	O	-0.46209
4	Br	-0.10488
5	H	0.27730
6	H	0.27730
7	H	0.26428

Natural Atomic Orbitals

Display Range		- / 81
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994299	-10.228375146 Hartree
2	C1 Val(2s)	1.148350854	-0.248155787 Hartree
3	C1 Ryd(3s)	0.000384136	1.237236168 Hartree
4	C1 Ryd(4s)	0.000023210	4.176887508 Hartree
5	C1 Val(2p)	1.127437820	-0.122995692 Hartree
6	C1 Ryd(3p)	0.001131879	0.520874048 Hartree
7	C1 Val(2p)	1.231670764	-0.129178091 Hartree
8	C1 Ryd(3p)	0.002144420	0.606472661 Hartree
9	C1 Val(2p)	1.267609835	-0.137214917 Hartree
10	C1 Ryd(3p)	0.000306866	0.586013987 Hartree
11	C1 Ryd(3d)	0.000873045	1.966463772 Hartree
12	C1 Ryd(3d)	0.000832813	2.025358272 Hartree
13	C1 Ryd(3d)	0.000657879	1.810280211 Hartree
14	C1 Ryd(3d)	0.000989744	2.099593947 Hartree
15	C1 Ryd(3d)	0.001086534	2.041442030 Hartree
16	C2 Cor(1s)	1.999995971	-10.346344741 Hartree
17	C2 Val(2s)	0.933792682	-0.229055606 Hartree
18	C2 Ryd(3s)	0.007808959	1.039215559 Hartree
19	C2 Ryd(4s)	0.000117576	3.884493587 Hartree
20	C2 Val(2p)	0.838581726	0.005372524 Hartree
21	C2 Ryd(3p)	0.021529122	0.644506182 Hartree
22	C2 Val(2p)	0.897191017	-0.130279761 Hartree
23	C2 Ryd(3p)	0.006603456	0.732519516 Hartree
24	C2 Val(2p)	0.750761522	-0.168853475 Hartree
25	C2 Ryd(3p)	0.002722012	0.545136054 Hartree
26	C2 Ryd(3d)	0.002440021	2.324732789 Hartree
27	C2 Ryd(3d)	0.001816761	2.079758861 Hartree
28	C2 Ryd(3d)	0.000884388	1.794654983 Hartree
29	C2 Ryd(3d)	0.003546471	2.296699261 Hartree
30	C2 Ryd(3d)	0.000615412	2.064701068 Hartree
31	O3 Cor(1s)	1.999997702	-19.198015308 Hartree
32	O3 Val(2s)	1.689841324	-0.710115449 Hartree
33	O3 Ryd(3s)	0.001081699	1.786792279 Hartree
34	O3 Ryd(4s)	0.000025586	3.452254868 Hartree
35	O3 Val(2p)	1.667629959	-0.339282869 Hartree
36	O3 Ryd(3p)	0.000604067	1.155790706 Hartree
37	O3 Val(2p)	1.713898620	-0.305918151 Hartree
38	O3 Ryd(3p)	0.003014763	1.100749169 Hartree
39	O3 Val(2p)	1.368856646	-0.287722847 Hartree
40	O3 Ryd(3p)	0.000671747	0.967241801 Hartree
41	O3 Ryd(3d)	0.005162307	2.219463492 Hartree
42	O3 Ryd(3d)	0.003926586	1.908393401 Hartree
43	O3 Ryd(3d)	0.000778883	1.801123232 Hartree
44	O3 Ryd(3d)	0.004869305	2.179108547 Hartree
45	O3 Ryd(3d)	0.001732470	1.972878557 Hartree
46	Br4 Cor(2s)	1.999999918	-50.886626233 Hartree
47	Br4 Cor(1s)	2.000000000	-475.125133552 Hartree
48	Br4 Cor(3s)	1.999927611	-27.294996522 Hartree
49	Br4 Val(4s)	1.915658509	-0.734680290 Hartree
50	Br4 Ryd(5s)	0.001531136	0.445416513 Hartree
51	Br4 Ryd(6s)	0.000073459	1.594827454 Hartree
52	Br4 Ryd(7s)	0.000001506	47.920420080 Hartree
53	Br4 Ryd(8s)	0.000000191	33.165258192 Hartree
54	Br4 Cor(2p)	1.999999961	-23.885067447 Hartree
55	Br4 Cor(3p)	1.999995785	-39.016941770 Hartree
56	Br4 Val(4p)	1.970010846	-0.282859593 Hartree
57	Br4 Ryd(5p)	0.000450850	0.548620081 Hartree
58	Br4 Cor(2p)	1.999999819	-23.894873584 Hartree
59	Br4 Cor(3p)	1.999982511	-39.021403927 Hartree
60	Br4 Val(4p)	1.296675197	-0.246989588 Hartree
61	Br4 Ryd(5p)	0.002278350	0.607534695 Hartree
62	Br4 Cor(2p)	1.999999973	-23.886167054 Hartree
63	Br4 Cor(3p)	1.999997485	-39.017460369 Hartree
64	Br4 Val(4p)	1.910135005	-0.284691181 Hartree
65	Br4 Ryd(5p)	0.000333156	0.535035859 Hartree
66	Br4 Cor(3d)	1.999995591	-2.643002701 Hartree
67	Br4 Ryd(4d)	0.001154440	0.843215465 Hartree
68	Br4 Cor(3d)	1.999999389	-2.634971176 Hartree
69	Br4 Ryd(4d)	0.000092316	0.481181238 Hartree
70	Br4 Cor(3d)	1.999997409	-2.643980017 Hartree
71	Br4 Ryd(4d)	0.001536473	0.576600415 Hartree
72	Br4 Cor(3d)	1.999991737	-2.643118738 Hartree
73	Br4 Ryd(4d)	0.003913957	0.848793817 Hartree
74	Br4 Cor(3d)	1.999996574	-2.638348795 Hartree
75	Br4 Ryd(4d)	0.001148218	0.623565756 Hartree
76	H5 Val(1s)	0.721952365	0.070101246 Hartree
77	H5 Ryd(2s)	0.000751837	0.622017195 Hartree
78	H6 Val(1s)	0.721952365	0.070101246 Hartree
79	H6 Ryd(2s)	0.000751837	0.622017195 Hartree
80	H7 Val(1s)	0.734150028	0.076467154 Hartree
81	H7 Ryd(2s)	0.001571341	0.618566552 Hartree

Natural Hybrid Orbitals

Display Range		- / 81
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994299	-10.228375146 Hartree
2	CR(1)C2 s(100.00%)	1.999995971	-10.346344741 Hartree
3	CR(1)O3 s(100.00%)	1.999997702	-19.198015308 Hartree
4	CR(1)Br4 s(100.00%)	1.999999918	-50.886626233 Hartree
5	CR(2)Br4 s(100.00%)	2.000000000	-475.125133552 Hartree
6	CR(3)Br4 s(100.00%)	1.999927611	-27.294996522 Hartree
7	CR(4)Br4 s(0.00%)p1.00(100.00%)	1.999999961	-23.885067447 Hartree
8	CR(5)Br4 s(0.00%)p1.00(100.00%)	1.999995785	-39.016941770 Hartree
9	CR(6)Br4 s(0.00%)p1.00(100.00%)	1.999999819	-23.894873584 Hartree
10	CR(7)Br4 s(0.00%)p1.00(100.00%)	1.999982511	-39.021403927 Hartree
11	CR(8)Br4 s(0.00%)p1.00(100.00%)	1.999999973	-23.886167054 Hartree
12	CR(9)Br4 s(0.00%)p1.00(100.00%)	1.999997485	-39.017460369 Hartree
13	CR(10)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995591	-2.643002701 Hartree
14	CR(11)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999389	-2.634971176 Hartree
15	CR(12)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997409	-2.643980017 Hartree
16	CR(13)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999991737	-2.643118738 Hartree
17	CR(14)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996574	-2.638348795 Hartree
18	LP(1)O3 s(53.90%)p0.85(46.02%)d0.00(0.08%)	1.974522495	-0.575071289 Hartree
19	LP(2)O3 s(0.66%)p99.99(99.09%)d0.37(0.25%)	1.756204765	-0.303353522 Hartree
20	LP(1)Br4 s(89.59%)p0.12(10.41%)d0.00(0.00%)	1.995845738	-0.705663847 Hartree
21	LP(2)Br4 s(0.18%)p99.99(99.79%)d0.12(0.02%)	1.977885603	-0.284408556 Hartree
22	LP(3)Br4 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.911551673	-0.284726199 Hartree
23	BD(1)C1(C2) 1s(25.58%)p2.91(74.34%)d0.00(0.08%)	1.017351290	-0.127351714 Hartree
24	BD(1)C2(C1) 2s(44.07%)p1.27(55.87%)d0.00(0.06%)	1.019710574	-0.144579859 Hartree
25	BD(1)C1(H5) 1s(24.36%)p3.10(75.56%)d0.00(0.08%)	1.253210973	-0.164405728 Hartree
26	BD(1)H5(C1) 5s(100.00%)	0.721952096	0.070460501 Hartree
27	BD(1)C1(H6) 1s(24.36%)p3.10(75.56%)d0.00(0.08%)	1.253210973	-0.164405728 Hartree
28	BD(1)H6(C1) 6s(100.00%)	0.721952096	0.070460501 Hartree
29	BD(1)C1(H7) 1s(25.71%)p2.89(74.21%)d0.00(0.08%)	1.256289990	-0.162143094 Hartree
30	BD(1)H7(C1) 7s(100.00%)	0.734144513	0.078084181 Hartree
31	BD(1)C2(O3) 2s(33.96%)p1.94(65.88%)d0.00(0.16%)	0.663734409	0.081767835 Hartree
32	BD(1)O3(C2) 3s(45.42%)p1.19(54.15%)d0.01(0.43%)	1.353329865	-0.473533800 Hartree
33	BD(2)C2(O3) 2s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.751621583	-0.162606269 Hartree
34	BD(2)O3(C2) 3s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.373596207	-0.287998052 Hartree
35	BD(1)C2(Br4) 2s(22.16%)p3.51(77.68%)d0.01(0.15%)	0.995529004	-0.245517229 Hartree
36	BD(1)Br4(C2) 4s(10.30%)p8.66(89.25%)d0.04(0.45%)	1.216278000	-0.265552439 Hartree
37	RY(1)C1 s(0.66%)p99.99(98.00%)d2.03(1.34%)	0.002091579	0.675384569 Hartree
38	RY(2)C1 s(30.53%)p1.61(49.24%)d0.66(20.23%)	0.000614653	1.025889964 Hartree
39	RY(3)C1 s(0.00%)p1.00(63.65%)d0.57(36.35%)	0.000380267	1.137419696 Hartree
40	RY(4)C1 s(30.85%)p0.38(11.79%)d1.86(57.37%)	0.000230477	1.792536000 Hartree
41	RY(5)C1 s(2.05%)p14.37(29.47%)d33.39(68.48%)	0.000076370	1.551852557 Hartree
42	RY(6)C1 s(0.00%)p1.00(24.73%)d3.04(75.27%)	0.000020861	1.641407266 Hartree
43	RY(7)C1 s(48.16%)p0.04(1.80%)d1.04(50.04%)	0.000021761	2.865427506 Hartree
44	RY(8)C1 s(0.00%)p1.00(11.73%)d7.53(88.27%)	0.000000034	1.638299812 Hartree
45	RY(9)C1 s(79.14%)p0.10(7.85%)d0.16(13.02%)	0.000000109	2.773106127 Hartree
46	RY(10)C1 s(8.60%)p0.24(2.09%)d10.38(89.31%)	0.000000461	1.950060882 Hartree
47	RY(1)C2 s(12.36%)p7.02(86.80%)d0.07(0.83%)	0.023198671	0.646007376 Hartree
48	RY(2)C2 s(18.18%)p0.11(2.01%)d4.39(79.81%)	0.006066535	2.045622458 Hartree
49	RY(3)C2 s(0.00%)p1.00(74.65%)d0.34(25.35%)	0.003373181	0.879330454 Hartree
50	RY(4)C2 s(1.54%)p57.56(88.75%)d6.29(9.71%)	0.003153822	0.878706904 Hartree
51	RY(5)C2 s(0.00%)p1.00(9.66%)d9.35(90.34%)	0.001189586	1.953408655 Hartree
52	RY(6)C2 s(15.14%)p0.44(6.61%)d5.17(78.25%)	0.000635370	2.002186366 Hartree
53	RY(7)C2 s(55.46%)p0.28(15.45%)d0.52(29.09%)	0.000108281	1.352751659 Hartree
54	RY(8)C2 s(90.45%)p0.01(0.66%)d0.10(8.89%)	0.000086386	3.865402361 Hartree
55	RY(9)C2 s(6.67%)p0.04(0.29%)d13.96(93.05%)	0.000003390	2.150557249 Hartree
56	RY(10)C2 s(0.00%)p1.00(15.95%)d5.27(84.05%)	0.000000333	1.580563583 Hartree
57	RY(1)O3 s(0.04%)p99.99(99.76%)d4.63(0.19%)	0.003306904	1.086279075 Hartree
58	RY(2)O3 s(0.00%)p1.00(98.70%)d0.01(1.30%)	0.000628164	0.970196878 Hartree
59	RY(3)O3 s(85.51%)p0.09(7.49%)d0.08(7.01%)	0.000362853	1.736652775 Hartree
60	RY(4)O3 s(18.42%)p1.50(27.69%)d2.93(53.90%)	0.000094233	2.085850776 Hartree
61	RY(5)O3 s(6.46%)p0.57(3.69%)d13.90(89.85%)	0.000023606	1.999885992 Hartree
62	RY(6)O3 s(30.33%)p1.59(48.21%)d0.71(21.46%)	0.000013955	1.648608101 Hartree
63	RY(7)O3 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000009478	1.795983993 Hartree
64	RY(8)O3 s(0.00%)p1.00(0.89%)d99.99(99.11%)	0.000000013	1.910852767 Hartree
65	RY(9)O3 s(56.71%)p0.24(13.44%)d0.53(29.85%)	0.000000970	3.434301461 Hartree
66	RY(10)O3 s(2.54%)p0.18(0.46%)d38.14(97.00%)	0.000000454	1.872101581 Hartree
67	RY(1)Br4 s(13.95%)p3.87(54.05%)d2.29(31.99%)	0.002013900	0.529020801 Hartree
68	RY(2)Br4 s(0.09%)p99.99(24.77%)d99.99(75.14%)	0.000721796	0.680086613 Hartree
69	RY(3)Br4 s(0.00%)p1.00(21.69%)d3.61(78.31%)	0.000486583	0.515425996 Hartree
70	RY(4)Br4 s(51.02%)p0.17(8.86%)d0.79(40.12%)	0.000064178	0.611831856 Hartree
71	RY(5)Br4 s(0.00%)p1.00(1.42%)d69.29(98.58%)	0.000058516	0.490253235 Hartree
72	RY(6)Br4 s(8.15%)p8.91(72.60%)d2.36(19.26%)	0.000043480	0.711057715 Hartree
73	RY(7)Br4 s(18.47%)p0.66(12.24%)d3.75(69.29%)	0.000036896	2.176208696 Hartree
74	RY(8)Br4 s(82.27%)p0.16(12.80%)d0.06(4.93%)	0.000005385	2.837461749 Hartree
75	RY(9)Br4 s(59.97%)p0.18(11.01%)d0.48(29.03%)	0.000001328	19.725625998 Hartree
76	RY(10)Br4 s(0.00%)p1.00(76.95%)d0.30(23.05%)	0.000000179	0.587173298 Hartree
77	RY(11)Br4 s(94.76%)p0.01(1.04%)d0.04(4.20%)	0.000000049	21.866728280 Hartree
78	RY(12)Br4 s(71.24%)p0.04(3.18%)d0.36(25.58%)	0.000000304	37.450725717 Hartree
79	RY(1)H5 s(100.00%)	0.000752106	0.621657939 Hartree
80	RY(1)H6 s(100.00%)	0.000752106	0.621657939 Hartree
81	RY(1)H7 s(100.00%)	0.001576856	0.616949525 Hartree

Natural Bond Orbitals

Display Range		- / 81
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	209	1.999994299	-10.228375146 Hartree
2	CR(1)C2	210	1.999995971	-10.346344741 Hartree
3	CR(1)O3	211	1.999997702	-19.198015308 Hartree
4	CR(1)Br4	212	1.999999918	-50.886626233 Hartree
5	CR(2)Br4	213	2.000000000	-475.125133552 Hartree
6	CR(3)Br4	214	1.999927611	-27.294996522 Hartree
7	CR(4)Br4	215	1.999999961	-23.885067447 Hartree
8	CR(5)Br4	216	1.999995785	-39.016941770 Hartree
9	CR(6)Br4	217	1.999999819	-23.894873584 Hartree
10	CR(7)Br4	218	1.999982511	-39.021403927 Hartree
11	CR(8)Br4	219	1.999999973	-23.886167054 Hartree
12	CR(9)Br4	220	1.999997485	-39.017460369 Hartree
13	CR(10)Br4	221	1.999995591	-2.643002701 Hartree
14	CR(11)Br4	222	1.999999389	-2.634971176 Hartree
15	CR(12)Br4	223	1.999997409	-2.643980017 Hartree
16	CR(13)Br4	224	1.999991737	-2.643118738 Hartree
17	CR(14)Br4	225	1.999996574	-2.638348795 Hartree
18	LP(1)O3	226	1.974522495	-0.575071289 Hartree
19	LP(2)O3	227	1.756204765	-0.303353522 Hartree
20	LP(1)Br4	228	1.995845738	-0.705663847 Hartree
21	LP(2)Br4	229	1.977885603	-0.284408556 Hartree
22	LP(3)Br4	230	1.911551673	-0.284726199 Hartree
23	BD(1)C1-C2	231, 232	1.990114812	-0.627918665 Hartree
24	BD(1)C1-H5	233, 234	1.970177758	-0.511911283 Hartree
25	BD(1)C1-H6	235, 236	1.970177758	-0.511911283 Hartree
26	BD(1)C1-H7	237, 238	1.980437349	-0.511577226 Hartree
27	BD(1)C2-O3	239, 240	1.997688631	-0.996418708 Hartree
28	BD(2)C2-O3	241, 242	1.992800278	-0.430173041 Hartree
29	BD(1)C2-Br4	243, 244	1.984029168	-0.524424480 Hartree
30	BD*(1)C1-C2		0.046947052	0.355987092 Hartree
31	BD*(1)C1-H5		0.004985311	0.417966056 Hartree
32	BD*(1)C1-H6		0.004985311	0.417966056 Hartree
33	BD*(1)C1-H7		0.009997154	0.427518313 Hartree
34	BD*(1)C2-O3		0.019375643	0.604652743 Hartree
35	BD*(2)C2-O3		0.132417512	-0.020431280 Hartree
36	BD*(1)C2-Br4		0.227777836	0.013354811 Hartree
37	RY(1)C1	245	0.002091579	0.675384569 Hartree
38	RY(2)C1	246	0.000614653	1.025889964 Hartree
39	RY(3)C1	247	0.000380267	1.137419696 Hartree
40	RY(4)C1	248	0.000230477	1.792536000 Hartree
41	RY(5)C1	249	0.000076370	1.551852557 Hartree
42	RY(6)C1	250	0.000020861	1.641407266 Hartree
43	RY(7)C1	251	0.000021761	2.865427506 Hartree
44	RY(8)C1	252	0.000000034	1.638299812 Hartree
45	RY(9)C1	253	0.000000109	2.773106127 Hartree
46	RY(10)C1	254	0.000000461	1.950060882 Hartree
47	RY(1)C2	255	0.023198671	0.646007376 Hartree
48	RY(2)C2	256	0.006066535	2.045622458 Hartree
49	RY(3)C2	257	0.003373181	0.879330454 Hartree
50	RY(4)C2	258	0.003153822	0.878706904 Hartree
51	RY(5)C2	259	0.001189586	1.953408655 Hartree
52	RY(6)C2	260	0.000635370	2.002186366 Hartree
53	RY(7)C2	261	0.000108281	1.352751659 Hartree
54	RY(8)C2	262	0.000086386	3.865402361 Hartree
55	RY(9)C2	263	0.000003390	2.150557249 Hartree
56	RY(10)C2	264	0.000000333	1.580563583 Hartree
57	RY(1)O3	265	0.003306904	1.086279075 Hartree
58	RY(2)O3	266	0.000628164	0.970196878 Hartree
59	RY(3)O3	267	0.000362853	1.736652775 Hartree
60	RY(4)O3	268	0.000094233	2.085850776 Hartree
61	RY(5)O3	269	0.000023606	1.999885992 Hartree
62	RY(6)O3	270	0.000013955	1.648608101 Hartree
63	RY(7)O3	271	0.000009478	1.795983993 Hartree
64	RY(8)O3	272	0.000000013	1.910852767 Hartree
65	RY(9)O3	273	0.000000970	3.434301461 Hartree
66	RY(10)O3	274	0.000000454	1.872101581 Hartree
67	RY(1)Br4	275	0.002013900	0.529020801 Hartree
68	RY(2)Br4	276	0.000721796	0.680086613 Hartree
69	RY(3)Br4	277	0.000486583	0.515425996 Hartree
70	RY(4)Br4	278	0.000064178	0.611831856 Hartree
71	RY(5)Br4	279	0.000058516	0.490253235 Hartree
72	RY(6)Br4	280	0.000043480	0.711057715 Hartree
73	RY(7)Br4	281	0.000036896	2.176208696 Hartree
74	RY(8)Br4	282	0.000005385	2.837461749 Hartree
75	RY(9)Br4	283	0.000001328	19.725625998 Hartree
76	RY(10)Br4	284	0.000000179	0.587173298 Hartree
77	RY(11)Br4	285	0.000000049	21.866728280 Hartree
78	RY(12)Br4	286	0.000000304	37.450725717 Hartree
79	RY(1)H5	287	0.000752106	0.621657939 Hartree
80	RY(1)H6	288	0.000752106	0.621657939 Hartree
81	RY(1)H7	289	0.001576856	0.616949525 Hartree

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