WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Ace
Stoichiometry	C4H9Br
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2729.56587046 Hartree
Dipole Moment	2.9838 Debye
Server	batch (526531)
CPU time	127.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.89630 Hartree
2	-	2	-61.85894 Hartree
3	-	2	-56.37951 Hartree
4	-	2	-56.37604 Hartree
5	-	2	-56.37597 Hartree
6	-	2	-10.23947 Hartree
7	-	2	-10.19114 Hartree
8	-	2	-10.18593 Hartree
9	-	2	-10.17448 Hartree
10	-	2	-8.57054 Hartree
11	-	2	-6.52379 Hartree
12	-	2	-6.51206 Hartree
13	-	2	-6.51193 Hartree
14	-	2	-2.63954 Hartree
15	-	2	-2.63628 Hartree
16	-	2	-2.63618 Hartree
17	-	2	-2.62683 Hartree
18	-	2	-2.62683 Hartree
19	-	2	-0.81900 Hartree
20	-	2	-0.76970 Hartree
21	-	2	-0.70466 Hartree
22	-	2	-0.62264 Hartree
23	-	2	-0.58557 Hartree
24	-	2	-0.48462 Hartree
25	-	2	-0.43567 Hartree
26	-	2	-0.43148 Hartree
27	-	2	-0.41293 Hartree
28	-	2	-0.37717 Hartree
29	-	2	-0.36763 Hartree
30	-	2	-0.34609 Hartree
31	-	2	-0.33137 Hartree
32	-	2	-0.32899 Hartree
33	-	2	-0.27523 Hartree
34	-	2	-0.27485 Hartree
35	-	0	-0.00040 Hartree
36	-	0	0.09410 Hartree
37	-	0	0.11774 Hartree
38	-	0	0.12615 Hartree
39	-	0	0.14475 Hartree
40	-	0	0.17151 Hartree
41	-	0	0.17432 Hartree
42	-	0	0.17749 Hartree
43	-	0	0.19385 Hartree
44	-	0	0.19439 Hartree
45	-	0	0.22980 Hartree
46	-	0	0.23922 Hartree
47	-	0	0.24488 Hartree
48	-	0	0.29198 Hartree
49	-	0	0.43595 Hartree
50	-	0	0.43693 Hartree
51	-	0	0.45630 Hartree
52	-	0	0.45787 Hartree
53	-	0	0.47746 Hartree
54	-	0	0.49923 Hartree
55	-	0	0.51099 Hartree
56	-	0	0.51871 Hartree
57	-	0	0.54983 Hartree
58	-	0	0.55531 Hartree
59	-	0	0.59965 Hartree
60	-	0	0.60075 Hartree
61	-	0	0.63471 Hartree
62	-	0	0.66720 Hartree
63	-	0	0.73952 Hartree
64	-	0	0.74835 Hartree
65	-	0	0.77563 Hartree
66	-	0	0.81488 Hartree
67	-	0	0.82605 Hartree
68	-	0	0.85480 Hartree
69	-	0	0.89103 Hartree
70	-	0	0.90551 Hartree
71	-	0	0.92191 Hartree
72	-	0	0.92416 Hartree
73	-	0	0.92901 Hartree
74	-	0	0.94995 Hartree
75	-	0	0.96177 Hartree
76	-	0	0.98906 Hartree
77	-	0	1.09391 Hartree
78	-	0	1.13153 Hartree
79	-	0	1.35944 Hartree
80	-	0	1.44006 Hartree
81	-	0	1.45973 Hartree
82	-	0	1.49076 Hartree
83	-	0	1.57001 Hartree
84	-	0	1.61821 Hartree
85	-	0	1.73040 Hartree
86	-	0	1.82013 Hartree
87	-	0	1.87356 Hartree
88	-	0	1.89344 Hartree
89	-	0	1.94265 Hartree
90	-	0	1.94467 Hartree
91	-	0	2.00262 Hartree
92	-	0	2.03901 Hartree
93	-	0	2.10797 Hartree
94	-	0	2.23989 Hartree
95	-	0	2.24243 Hartree
96	-	0	2.26284 Hartree
97	-	0	2.37501 Hartree
98	-	0	2.38596 Hartree
99	-	0	2.40230 Hartree
100	-	0	2.55212 Hartree
101	-	0	2.65588 Hartree
102	-	0	2.75050 Hartree
103	-	0	4.11001 Hartree
104	-	0	4.21946 Hartree
105	-	0	4.34622 Hartree
106	-	0	4.50410 Hartree
107	-	0	8.61778 Hartree
108	-	0	72.82526 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45963
2	C	-0.48544
3	C	-0.46067
4	Br	-0.09060
5	H	0.26018
6	H	0.26018
7	H	0.24445
8	H	0.24445
9	C	-0.68001
10	H	0.23764
11	H	0.22963
12	H	0.22963
13	H	0.23510
14	H	0.23510

Natural Atomic Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994330	-10.185894180 Hartree
2	C1 Val(2s)	1.044889475	-0.164527854 Hartree
3	C1 Ryd(3s)	0.000833342	1.366696263 Hartree
4	C1 Ryd(4s)	0.000041275	4.320686749 Hartree
5	C1 Val(2p)	1.017291174	-0.042025699 Hartree
6	C1 Ryd(3p)	0.001522984	0.663549298 Hartree
7	C1 Val(2p)	1.143954686	-0.061855474 Hartree
8	C1 Ryd(3p)	0.001191361	0.654006642 Hartree
9	C1 Val(2p)	1.243038540	-0.078278791 Hartree
10	C1 Ryd(3p)	0.002807916	0.805831505 Hartree
11	C1 Ryd(3d)	0.000721451	2.253658747 Hartree
12	C1 Ryd(3d)	0.000210676	1.870764265 Hartree
13	C1 Ryd(3d)	0.001751561	2.193209808 Hartree
14	C1 Ryd(3d)	0.000600433	2.003879399 Hartree
15	C1 Ryd(3d)	0.000782069	2.107737491 Hartree
16	C2 Cor(1s)	1.999994392	-10.191095258 Hartree
17	C2 Val(2s)	1.048206864	-0.171883167 Hartree
18	C2 Ryd(3s)	0.001132486	1.371185632 Hartree
19	C2 Ryd(4s)	0.000048387	4.302669497 Hartree
20	C2 Val(2p)	1.025050150	-0.054557890 Hartree
21	C2 Ryd(3p)	0.002300795	0.662667697 Hartree
22	C2 Val(2p)	1.143866161	-0.072086661 Hartree
23	C2 Ryd(3p)	0.001308456	0.648841885 Hartree
24	C2 Val(2p)	1.255455406	-0.087354862 Hartree
25	C2 Ryd(3p)	0.003888941	0.825862714 Hartree
26	C2 Ryd(3d)	0.000970817	2.243707681 Hartree
27	C2 Ryd(3d)	0.000220403	1.864771371 Hartree
28	C2 Ryd(3d)	0.001668460	2.183581411 Hartree
29	C2 Ryd(3d)	0.000461320	1.990086617 Hartree
30	C2 Ryd(3d)	0.000871437	2.107895230 Hartree
31	C3 Cor(1s)	1.999994292	-10.239423104 Hartree
32	C3 Val(2s)	1.134416962	-0.255549644 Hartree
33	C3 Ryd(3s)	0.000806515	1.223140066 Hartree
34	C3 Ryd(4s)	0.000025909	4.193933545 Hartree
35	C3 Val(2p)	0.913906048	-0.126691099 Hartree
36	C3 Ryd(3p)	0.002722786	0.679166058 Hartree
37	C3 Val(2p)	1.119047746	-0.107992477 Hartree
38	C3 Ryd(3p)	0.002283463	0.608736295 Hartree
39	C3 Val(2p)	1.279605387	-0.114008802 Hartree
40	C3 Ryd(3p)	0.002059490	0.703853010 Hartree
41	C3 Ryd(3d)	0.001243189	2.089428903 Hartree
42	C3 Ryd(3d)	0.000419312	1.767031123 Hartree
43	C3 Ryd(3d)	0.001908869	2.170032017 Hartree
44	C3 Ryd(3d)	0.000988419	1.865265307 Hartree
45	C3 Ryd(3d)	0.001241208	2.003005528 Hartree
46	Br4 Cor(1s)	2.000000000	-475.169145302 Hartree
47	Br4 Cor(2s)	1.999999940	-51.034869110 Hartree
48	Br4 Cor(3s)	1.999926745	-27.083319780 Hartree
49	Br4 Val(4s)	1.895371858	-0.719540549 Hartree
50	Br4 Ryd(5s)	0.002156373	0.437722350 Hartree
51	Br4 Ryd(6s)	0.000017027	1.861552727 Hartree
52	Br4 Ryd(8s)	0.000001148	44.529378256 Hartree
53	Br4 Ryd(7s)	0.000000146	36.539351502 Hartree
54	Br4 Cor(3p)	1.999999827	-23.748343075 Hartree
55	Br4 Cor(2p)	1.999983630	-39.151494120 Hartree
56	Br4 Val(4p)	1.365432133	-0.240738036 Hartree
57	Br4 Ryd(5p)	0.002411363	0.588384595 Hartree
58	Br4 Cor(3p)	1.999999940	-23.742218815 Hartree
59	Br4 Cor(2p)	1.999995833	-39.148741102 Hartree
60	Br4 Val(4p)	1.828192295	-0.269323571 Hartree
61	Br4 Ryd(5p)	0.001164778	0.541549579 Hartree
62	Br4 Cor(3p)	1.999999977	-23.740046933 Hartree
63	Br4 Cor(2p)	1.999997982	-39.147765336 Hartree
64	Br4 Val(4p)	1.988553418	-0.279903745 Hartree
65	Br4 Ryd(5p)	0.000847446	0.540838353 Hartree
66	Br4 Cor(3d)	1.999993450	-2.636364822 Hartree
67	Br4 Ryd(4d)	0.002349393	0.776421451 Hartree
68	Br4 Cor(3d)	1.999997570	-2.634303520 Hartree
69	Br4 Ryd(4d)	0.000791749	0.644414598 Hartree
70	Br4 Cor(3d)	1.999999106	-2.628713287 Hartree
71	Br4 Ryd(4d)	0.000421818	0.528414295 Hartree
72	Br4 Cor(3d)	1.999994733	-2.636332859 Hartree
73	Br4 Ryd(4d)	0.001917872	0.753466067 Hartree
74	Br4 Cor(3d)	1.999996310	-2.629953660 Hartree
75	Br4 Ryd(4d)	0.001085693	0.624095410 Hartree
76	H5 Val(1s)	0.738303349	0.108513976 Hartree
77	H5 Ryd(2s)	0.001514619	0.622770950 Hartree
78	H6 Val(1s)	0.738303349	0.108513976 Hartree
79	H6 Ryd(2s)	0.001514619	0.622770950 Hartree
80	H7 Val(1s)	0.753628167	0.105158401 Hartree
81	H7 Ryd(2s)	0.001921319	0.669832409 Hartree
82	H8 Val(1s)	0.753628167	0.105158401 Hartree
83	H8 Ryd(2s)	0.001921319	0.669832409 Hartree
84	C9 Cor(1s)	1.999994524	-10.174442129 Hartree
85	C9 Val(2s)	1.108759324	-0.181962451 Hartree
86	C9 Ryd(3s)	0.000301523	1.271341776 Hartree
87	C9 Ryd(4s)	0.000027004	4.254857773 Hartree
88	C9 Val(2p)	1.151347922	-0.061085755 Hartree
89	C9 Ryd(3p)	0.001555788	0.651212439 Hartree
90	C9 Val(2p)	1.170066189	-0.063142846 Hartree
91	C9 Ryd(3p)	0.001135569	0.616437090 Hartree
92	C9 Val(2p)	1.241539980	-0.075786869 Hartree
93	C9 Ryd(3p)	0.001132541	0.652747610 Hartree
94	C9 Ryd(3d)	0.000963069	2.204610700 Hartree
95	C9 Ryd(3d)	0.000077305	1.812734637 Hartree
96	C9 Ryd(3d)	0.001592261	2.187052122 Hartree
97	C9 Ryd(3d)	0.000601428	1.926906796 Hartree
98	C9 Ryd(3d)	0.000920149	2.086305789 Hartree
99	H10 Val(1s)	0.761621998	0.108772774 Hartree
100	H10 Ryd(2s)	0.000735554	0.658576553 Hartree
101	H11 Val(1s)	0.769371511	0.103884872 Hartree
102	H11 Ryd(2s)	0.000998983	0.671951788 Hartree
103	H12 Val(1s)	0.769371511	0.103884872 Hartree
104	H12 Ryd(2s)	0.000998983	0.671951788 Hartree
105	H13 Val(1s)	0.763358253	0.105933189 Hartree
106	H13 Ryd(2s)	0.001545289	0.671711436 Hartree
107	H14 Val(1s)	0.763358253	0.105933189 Hartree
108	H14 Ryd(2s)	0.001545289	0.671711436 Hartree

Natural Hybrid Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994330	-10.185894180 Hartree
2	CR(1)C2 s(100.00%)	1.999994392	-10.191095258 Hartree
3	CR(1)C3 s(100.00%)	1.999994292	-10.239423104 Hartree
4	CR(1)Br4 s(100.00%)	2.000000000	-475.169145302 Hartree
5	CR(2)Br4 s(100.00%)	1.999999940	-51.034869110 Hartree
6	CR(3)Br4 s(100.00%)	1.999926745	-27.083319780 Hartree
7	CR(4)Br4 s(0.00%)p1.00(100.00%)	1.999999827	-23.748343075 Hartree
8	CR(5)Br4 s(0.00%)p1.00(100.00%)	1.999983630	-39.151494120 Hartree
9	CR(6)Br4 s(0.00%)p1.00(100.00%)	1.999999940	-23.742218815 Hartree
10	CR(7)Br4 s(0.00%)p1.00(100.00%)	1.999995833	-39.148741102 Hartree
11	CR(8)Br4 s(0.00%)p1.00(100.00%)	1.999999977	-23.740046933 Hartree
12	CR(9)Br4 s(0.00%)p1.00(100.00%)	1.999997982	-39.147765336 Hartree
13	CR(10)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999993450	-2.636364822 Hartree
14	CR(11)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997570	-2.634303520 Hartree
15	CR(12)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999106	-2.628713287 Hartree
16	CR(13)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994733	-2.636332859 Hartree
17	CR(14)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996310	-2.629953660 Hartree
18	CR(1)C9 s(100.00%)	1.999994524	-10.174442129 Hartree
19	LP(1)Br4 s(88.28%)p0.13(11.72%)d0.00(0.00%)	1.997542409	-0.690686075 Hartree
20	LP(2)Br4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.989217112	-0.279956168 Hartree
21	LP(3)Br4 s(0.19%)p99.99(99.80%)d0.08(0.01%)	1.983953803	-0.280138790 Hartree
22	BD(1)C1(C2) 1s(26.88%)p2.72(73.07%)d0.00(0.05%)	0.979787941	-0.057731172 Hartree
23	BD(1)C2(C1) 2s(27.60%)p2.62(72.36%)d0.00(0.05%)	1.010416254	-0.066798628 Hartree
24	BD(1)C1(C9) 1s(27.40%)p2.65(72.55%)d0.00(0.05%)	1.008454498	-0.059221951 Hartree
25	BD(1)C9(C1) 9s(28.54%)p2.50(71.40%)d0.00(0.05%)	0.984760772	-0.052419852 Hartree
26	BD(1)C1(H13) 1s(22.87%)p3.37(77.04%)d0.00(0.09%)	1.232552367	-0.106243422 Hartree
27	BD(1)H13(C1) 13s(100.00%)	0.763353266	0.107431226 Hartree
28	BD(1)C1(H14) 1s(22.87%)p3.37(77.04%)d0.00(0.09%)	1.232552367	-0.106243422 Hartree
29	BD(1)H14(C1) 14s(100.00%)	0.763353266	0.107431226 Hartree
30	BD(1)C2(C3) 2s(26.64%)p2.75(73.30%)d0.00(0.06%)	0.982406857	-0.070265348 Hartree
31	BD(1)C3(C2) 3s(32.53%)p2.07(67.41%)d0.00(0.06%)	1.023230580	-0.095654347 Hartree
32	BD(1)C2(H7) 2s(22.90%)p3.36(77.01%)d0.00(0.09%)	1.242137628	-0.114896596 Hartree
33	BD(1)H7(C2) 7s(100.00%)	0.753620065	0.107084757 Hartree
34	BD(1)C2(H8) 2s(22.90%)p3.36(77.01%)d0.00(0.09%)	1.242137628	-0.114896596 Hartree
35	BD(1)H8(C2) 8s(100.00%)	0.753620065	0.107084757 Hartree
36	BD(1)C3(Br4) 3s(13.88%)p6.19(85.96%)d0.01(0.16%)	0.897770167	-0.194786199 Hartree
37	BD(1)Br4(C3) 4s(11.67%)p7.54(87.96%)d0.03(0.37%)	1.116745343	-0.248922044 Hartree
38	BD(1)C3(H5) 3s(26.81%)p2.73(73.09%)d0.00(0.10%)	1.265742429	-0.148486710 Hartree
39	BD(1)H5(C3) 5s(100.00%)	0.738294196	0.110619672 Hartree
40	BD(1)C3(H6) 3s(26.81%)p2.73(73.09%)d0.00(0.10%)	1.265742429	-0.148486710 Hartree
41	BD(1)H6(C3) 6s(100.00%)	0.738294196	0.110619672 Hartree
42	BD(1)C9(H10) 9s(23.96%)p3.17(75.95%)d0.00(0.09%)	1.232629373	-0.103239032 Hartree
43	BD(1)H10(C9) 10s(100.00%)	0.761621923	0.108956717 Hartree
44	BD(1)C9(H11) 9s(23.74%)p3.21(76.17%)d0.00(0.09%)	1.229511907	-0.104461399 Hartree
45	BD(1)H11(C9) 11s(100.00%)	0.769370398	0.104587547 Hartree
46	BD(1)C9(H12) 9s(23.74%)p3.21(76.17%)d0.00(0.09%)	1.229511907	-0.104461399 Hartree
47	BD(1)H12(C9) 12s(100.00%)	0.769370398	0.104587547 Hartree
48	RY(1)C1 s(0.00%)p1.00(87.77%)d0.14(12.23%)	0.002907308	1.064351936 Hartree
49	RY(2)C1 s(11.64%)p6.89(80.16%)d0.70(8.20%)	0.002157254	0.935622196 Hartree
50	RY(3)C1 s(6.32%)p10.55(66.73%)d4.26(26.95%)	0.000791056	1.104359413 Hartree
51	RY(4)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000198621	1.864063569 Hartree
52	RY(5)C1 s(30.38%)p0.27(8.24%)d2.02(61.38%)	0.000152089	2.271107539 Hartree
53	RY(6)C1 s(20.68%)p1.24(25.60%)d2.60(53.72%)	0.000047117	1.674741137 Hartree
54	RY(7)C1 s(56.11%)p0.25(13.98%)d0.53(29.90%)	0.000027980	1.702558268 Hartree
55	RY(8)C1 s(41.69%)p0.09(3.87%)d1.31(54.45%)	0.000004877	2.899409320 Hartree
56	RY(9)C1 s(0.00%)p1.00(12.25%)d7.16(87.75%)	0.000002270	1.936727139 Hartree
57	RY(10)C1 s(33.15%)p0.05(1.60%)d1.97(65.25%)	0.000001198	2.769831800 Hartree
58	RY(1)C2 s(0.00%)p1.00(91.05%)d0.10(8.95%)	0.003813238	1.028816393 Hartree
59	RY(2)C2 s(7.60%)p11.43(86.93%)d0.72(5.47%)	0.002181003	0.854217535 Hartree
60	RY(3)C2 s(16.74%)p4.45(74.50%)d0.52(8.75%)	0.001600344	0.883409232 Hartree
61	RY(4)C2 s(38.24%)p0.56(21.29%)d1.06(40.47%)	0.000370352	1.542726538 Hartree
62	RY(5)C2 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000166434	1.867867505 Hartree
63	RY(6)C2 s(28.13%)p0.05(1.48%)d2.50(70.40%)	0.000159927	2.456083585 Hartree
64	RY(7)C2 s(22.64%)p0.64(14.40%)d2.78(62.96%)	0.000040605	1.796926127 Hartree
65	RY(8)C2 s(0.00%)p1.00(8.51%)d10.76(91.49%)	0.000012042	1.973009486 Hartree
66	RY(9)C2 s(63.25%)p0.02(1.27%)d0.56(35.48%)	0.000007010	3.236347963 Hartree
67	RY(10)C2 s(23.35%)p0.01(0.34%)d3.27(76.30%)	0.000000760	2.542839957 Hartree
68	RY(1)C3 s(1.08%)p76.04(81.92%)d15.78(17.00%)	0.002993793	0.898758765 Hartree
69	RY(2)C3 s(0.00%)p1.00(84.85%)d0.18(15.15%)	0.002382048	0.834431731 Hartree
70	RY(3)C3 s(0.67%)p99.99(85.76%)d20.35(13.57%)	0.001796984	0.827578922 Hartree
71	RY(4)C3 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000484122	2.124439587 Hartree
72	RY(5)C3 s(63.82%)p0.16(10.24%)d0.41(25.94%)	0.000369814	1.427540095 Hartree
73	RY(6)C3 s(33.57%)p0.22(7.26%)d1.76(59.17%)	0.000106320	1.709551509 Hartree
74	RY(7)C3 s(5.73%)p2.07(11.89%)d14.37(82.38%)	0.000037816	1.824985984 Hartree
75	RY(8)C3 s(0.00%)p1.00(14.66%)d5.82(85.34%)	0.000015201	1.676104193 Hartree
76	RY(9)C3 s(85.69%)p0.01(0.66%)d0.16(13.65%)	0.000003355	3.735834420 Hartree
77	RY(10)C3 s(9.41%)p0.28(2.59%)d9.36(88.00%)	0.000000244	2.227538589 Hartree
78	RY(1)Br4 s(1.88%)p18.19(34.27%)d33.89(63.85%)	0.001358137	0.529214442 Hartree
79	RY(2)Br4 s(0.00%)p1.00(34.03%)d1.94(65.97%)	0.001330573	0.547881458 Hartree
80	RY(3)Br4 s(17.83%)p3.19(56.95%)d1.41(25.22%)	0.000416846	0.522023022 Hartree
81	RY(4)Br4 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000063404	0.503944401 Hartree
82	RY(5)Br4 s(40.26%)p0.65(26.29%)d0.83(33.45%)	0.000051944	0.534263711 Hartree
83	RY(6)Br4 s(21.27%)p0.76(16.08%)d2.95(62.65%)	0.000020401	2.395139696 Hartree
84	RY(7)Br4 s(88.86%)p0.01(1.29%)d0.11(9.85%)	0.000007260	3.082519788 Hartree
85	RY(8)Br4 s(0.00%)p1.00(65.91%)d0.52(34.09%)	0.000003342	0.661893810 Hartree
86	RY(9)Br4 s(6.32%)p2.57(16.23%)d12.26(77.45%)	0.000002932	1.663103348 Hartree
87	RY(10)Br4 s(99.41%)p0.00(0.16%)d0.00(0.43%)	0.000000089	48.451781134 Hartree
88	RY(11)Br4 s(59.55%)p0.48(28.68%)d0.20(11.76%)	0.000000407	15.123334255 Hartree
89	RY(12)Br4 s(64.48%)p0.32(20.57%)d0.23(14.95%)	0.000000507	14.340687295 Hartree
90	RY(1)H5 s(100.00%)	0.001523772	0.620665254 Hartree
91	RY(1)H6 s(100.00%)	0.001523772	0.620665254 Hartree
92	RY(1)H7 s(100.00%)	0.001929421	0.667906053 Hartree
93	RY(1)H8 s(100.00%)	0.001929421	0.667906053 Hartree
94	RY(1)C9 s(1.56%)p55.42(86.66%)d7.53(11.78%)	0.001999166	0.924098624 Hartree
95	RY(2)C9 s(0.00%)p1.00(81.06%)d0.23(18.94%)	0.001365115	0.965505751 Hartree
96	RY(3)C9 s(74.75%)p0.12(9.22%)d0.21(16.03%)	0.000135195	1.727599489 Hartree
97	RY(4)C9 s(13.13%)p6.50(85.32%)d0.12(1.55%)	0.000091063	0.699073176 Hartree
98	RY(5)C9 s(0.00%)p1.00(5.58%)d16.91(94.42%)	0.000009501	1.787112141 Hartree
99	RY(6)C9 s(19.35%)p0.54(10.42%)d3.63(70.24%)	0.000004104	1.729020609 Hartree
100	RY(7)C9 s(51.16%)p0.08(3.90%)d0.88(44.94%)	0.000001278	3.091982998 Hartree
101	RY(8)C9 s(28.92%)p0.15(4.42%)d2.30(66.66%)	0.000000179	2.597838251 Hartree
102	RY(9)C9 s(0.00%)p1.00(13.47%)d6.42(86.53%)	0.000000451	1.894951138 Hartree
103	RY(10)C9 s(11.14%)p0.02(0.25%)d7.95(88.60%)	0.000000043	2.229628317 Hartree
104	RY(1)H10 s(100.00%)	0.000735630	0.658392611 Hartree
105	RY(1)H11 s(100.00%)	0.001000096	0.671249113 Hartree
106	RY(1)H12 s(100.00%)	0.001000096	0.671249113 Hartree
107	RY(1)H13 s(100.00%)	0.001550277	0.670213399 Hartree
108	RY(1)H14 s(100.00%)	0.001550277	0.670213399 Hartree

Natural Bond Orbitals

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994330	-10.185894180 Hartree
2	CR(1)C2	2	1.999994392	-10.191095258 Hartree
3	CR(1)C3	3	1.999994292	-10.239423104 Hartree
4	CR(1)Br4	4	2.000000000	-475.169145302 Hartree
5	CR(2)Br4	5	1.999999940	-51.034869110 Hartree
6	CR(3)Br4	6	1.999926745	-27.083319780 Hartree
7	CR(4)Br4	7	1.999999827	-23.748343075 Hartree
8	CR(5)Br4	8	1.999983630	-39.151494120 Hartree
9	CR(6)Br4	9	1.999999940	-23.742218815 Hartree
10	CR(7)Br4	10	1.999995833	-39.148741102 Hartree
11	CR(8)Br4	11	1.999999977	-23.740046933 Hartree
12	CR(9)Br4	12	1.999997982	-39.147765336 Hartree
13	CR(10)Br4	13	1.999993450	-2.636364822 Hartree
14	CR(11)Br4	14	1.999997570	-2.634303520 Hartree
15	CR(12)Br4	15	1.999999106	-2.628713287 Hartree
16	CR(13)Br4	16	1.999994733	-2.636332859 Hartree
17	CR(14)Br4	17	1.999996310	-2.629953660 Hartree
18	CR(1)C9	18	1.999994524	-10.174442129 Hartree
19	LP(1)Br4	19	1.997542409	-0.690686075 Hartree
20	LP(2)Br4	20	1.989217112	-0.279956168 Hartree
21	LP(3)Br4	21	1.983953803	-0.280138790 Hartree
22	BD(1)C1-C2	22, 23	1.973361880	-0.508041213 Hartree
23	BD(1)C1-C9	24, 25	1.987590271	-0.507194127 Hartree
24	BD(1)C1-H13	26, 27	1.982168409	-0.455941345 Hartree
25	BD(1)C1-H14	28, 29	1.982168409	-0.455941345 Hartree
26	BD(1)C2-C3	30, 31	1.990968205	-0.548462874 Hartree
27	BD(1)C2-H7	32, 33	1.981197697	-0.461807157 Hartree
28	BD(1)C2-H8	34, 35	1.981197697	-0.461807157 Hartree
29	BD(1)C3-Br4	36, 37	1.990289106	-0.494914173 Hartree
30	BD(1)C3-H5	38, 39	1.990352537	-0.502037347 Hartree
31	BD(1)C3-H6	40, 41	1.990352537	-0.502037347 Hartree
32	BD(1)C9-H10	42, 43	1.989556003	-0.458158716 Hartree
33	BD(1)C9-H11	44, 45	1.991231658	-0.458056789 Hartree
34	BD(1)C9-H12	46, 47	1.991231658	-0.458056789 Hartree
35	BD*(1)C1-C2		0.016842315	0.383511413 Hartree
36	BD*(1)C1-C9		0.005624999	0.395552324 Hartree
37	BD*(1)C1-H13		0.013737225	0.457129149 Hartree
38	BD*(1)C1-H14		0.013737225	0.457129149 Hartree
39	BD*(1)C2-C3		0.014669231	0.382543180 Hartree
40	BD*(1)C2-H7		0.014559996	0.453995317 Hartree
41	BD*(1)C2-H8		0.014559996	0.453995317 Hartree
42	BD*(1)C3-Br4		0.024226404	0.051205929 Hartree
43	BD*(1)C3-H5		0.013684088	0.464170309 Hartree
44	BD*(1)C3-H6		0.013684088	0.464170309 Hartree
45	BD*(1)C9-H10		0.004695293	0.463876401 Hartree
46	BD*(1)C9-H11		0.007650647	0.458182937 Hartree
47	BD*(1)C9-H12		0.007650647	0.458182937 Hartree
48	RY(1)C1	48	0.002907308	1.064351936 Hartree
49	RY(2)C1	49	0.002157254	0.935622196 Hartree
50	RY(3)C1	50	0.000791056	1.104359413 Hartree
51	RY(4)C1	51	0.000198621	1.864063569 Hartree
52	RY(5)C1	52	0.000152089	2.271107539 Hartree
53	RY(6)C1	53	0.000047117	1.674741137 Hartree
54	RY(7)C1	54	0.000027980	1.702558268 Hartree
55	RY(8)C1	55	0.000004877	2.899409320 Hartree
56	RY(9)C1	56	0.000002270	1.936727139 Hartree
57	RY(10)C1	57	0.000001198	2.769831800 Hartree
58	RY(1)C2	58	0.003813238	1.028816393 Hartree
59	RY(2)C2	59	0.002181003	0.854217535 Hartree
60	RY(3)C2	60	0.001600344	0.883409232 Hartree
61	RY(4)C2	61	0.000370352	1.542726538 Hartree
62	RY(5)C2	62	0.000166434	1.867867505 Hartree
63	RY(6)C2	63	0.000159927	2.456083585 Hartree
64	RY(7)C2	64	0.000040605	1.796926127 Hartree
65	RY(8)C2	65	0.000012042	1.973009486 Hartree
66	RY(9)C2	66	0.000007010	3.236347963 Hartree
67	RY(10)C2	67	0.000000760	2.542839957 Hartree
68	RY(1)C3	68	0.002993793	0.898758765 Hartree
69	RY(2)C3	69	0.002382048	0.834431731 Hartree
70	RY(3)C3	70	0.001796984	0.827578922 Hartree
71	RY(4)C3	71	0.000484122	2.124439587 Hartree
72	RY(5)C3	72	0.000369814	1.427540095 Hartree
73	RY(6)C3	73	0.000106320	1.709551509 Hartree
74	RY(7)C3	74	0.000037816	1.824985984 Hartree
75	RY(8)C3	75	0.000015201	1.676104193 Hartree
76	RY(9)C3	76	0.000003355	3.735834420 Hartree
77	RY(10)C3	77	0.000000244	2.227538589 Hartree
78	RY(1)Br4	78	0.001358137	0.529214442 Hartree
79	RY(2)Br4	79	0.001330573	0.547881458 Hartree
80	RY(3)Br4	80	0.000416846	0.522023022 Hartree
81	RY(4)Br4	81	0.000063404	0.503944401 Hartree
82	RY(5)Br4	82	0.000051944	0.534263711 Hartree
83	RY(6)Br4	83	0.000020401	2.395139696 Hartree
84	RY(7)Br4	84	0.000007260	3.082519788 Hartree
85	RY(8)Br4	85	0.000003342	0.661893810 Hartree
86	RY(9)Br4	86	0.000002932	1.663103348 Hartree
87	RY(10)Br4	87	0.000000089	48.451781134 Hartree
88	RY(11)Br4	88	0.000000407	15.123334255 Hartree
89	RY(12)Br4	89	0.000000507	14.340687295 Hartree
90	RY(1)H5	90	0.001523772	0.620665254 Hartree
91	RY(1)H6	91	0.001523772	0.620665254 Hartree
92	RY(1)H7	92	0.001929421	0.667906053 Hartree
93	RY(1)H8	93	0.001929421	0.667906053 Hartree
94	RY(1)C9	94	0.001999166	0.924098624 Hartree
95	RY(2)C9	95	0.001365115	0.965505751 Hartree
96	RY(3)C9	96	0.000135195	1.727599489 Hartree
97	RY(4)C9	97	0.000091063	0.699073176 Hartree
98	RY(5)C9	98	0.000009501	1.787112141 Hartree
99	RY(6)C9	99	0.000004104	1.729020609 Hartree
100	RY(7)C9	100	0.000001278	3.091982998 Hartree
101	RY(8)C9	101	0.000000179	2.597838251 Hartree
102	RY(9)C9	102	0.000000451	1.894951138 Hartree
103	RY(10)C9	103	0.000000043	2.229628317 Hartree
104	RY(1)H10	104	0.000735630	0.658392611 Hartree
105	RY(1)H11	105	0.001000096	0.671249113 Hartree
106	RY(1)H12	106	0.001000096	0.671249113 Hartree
107	RY(1)H13	107	0.001550277	0.670213399 Hartree
108	RY(1)H14	108	0.001550277	0.670213399 Hartree

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