WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H11Br
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2768.88148669 Hartree
Dipole Moment	2.2268 Debye
Server	batch (116100)
CPU time	15.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.450516
2	C	-0.253079
3	C	-0.105139
4	C	-0.253079
5	C	-0.450516
6	H	0.146451
7	H	0.173102
8	H	0.142444
9	H	0.141665
10	H	0.155046
11	Br	-0.176220
12	H	0.171130
13	H	0.141665
14	H	0.155046
15	H	0.146451
16	H	0.142444
17	H	0.173102

Molecular Orbitals

Display Range		- / 127
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.88655 Hartree
2	-	2	-61.84856 Hartree
3	-	2	-56.36873 Hartree
4	-	2	-56.36528 Hartree
5	-	2	-56.36512 Hartree
6	-	2	-10.24503 Hartree
7	-	2	-10.19631 Hartree
8	-	2	-10.19631 Hartree
9	-	2	-10.17759 Hartree
10	-	2	-10.17759 Hartree
11	-	2	-8.55921 Hartree
12	-	2	-6.51220 Hartree
13	-	2	-6.50048 Hartree
14	-	2	-6.50043 Hartree
15	-	2	-2.62792 Hartree
16	-	2	-2.62468 Hartree
17	-	2	-2.62463 Hartree
18	-	2	-2.61528 Hartree
19	-	2	-2.61527 Hartree
20	-	2	-0.83353 Hartree
21	-	2	-0.76055 Hartree
22	-	2	-0.73712 Hartree
23	-	2	-0.67582 Hartree
24	-	2	-0.61018 Hartree
25	-	2	-0.57549 Hartree
26	-	2	-0.47714 Hartree
27	-	2	-0.45402 Hartree
28	-	2	-0.44170 Hartree
29	-	2	-0.42224 Hartree
30	-	2	-0.40093 Hartree
31	-	2	-0.38060 Hartree
32	-	2	-0.36172 Hartree
33	-	2	-0.34741 Hartree
34	-	2	-0.34523 Hartree
35	-	2	-0.33832 Hartree
36	-	2	-0.32636 Hartree
37	-	2	-0.26462 Hartree
38	-	2	-0.26457 Hartree
39	-	0	0.00395 Hartree
40	-	0	0.08591 Hartree
41	-	0	0.11282 Hartree
42	-	0	0.11836 Hartree
43	-	0	0.13325 Hartree
44	-	0	0.15435 Hartree
45	-	0	0.16447 Hartree
46	-	0	0.16530 Hartree
47	-	0	0.17205 Hartree
48	-	0	0.18617 Hartree
49	-	0	0.18955 Hartree
50	-	0	0.19613 Hartree
51	-	0	0.21249 Hartree
52	-	0	0.22770 Hartree
53	-	0	0.25027 Hartree
54	-	0	0.26455 Hartree
55	-	0	0.32664 Hartree
56	-	0	0.43187 Hartree
57	-	0	0.43512 Hartree
58	-	0	0.45348 Hartree
59	-	0	0.46519 Hartree
60	-	0	0.47728 Hartree
61	-	0	0.50228 Hartree
62	-	0	0.51034 Hartree
63	-	0	0.52706 Hartree
64	-	0	0.54748 Hartree
65	-	0	0.56244 Hartree
66	-	0	0.58751 Hartree
67	-	0	0.58813 Hartree
68	-	0	0.63693 Hartree
69	-	0	0.65447 Hartree
70	-	0	0.66270 Hartree
71	-	0	0.67465 Hartree
72	-	0	0.72820 Hartree
73	-	0	0.76628 Hartree
74	-	0	0.76910 Hartree
75	-	0	0.81660 Hartree
76	-	0	0.84995 Hartree
77	-	0	0.88160 Hartree
78	-	0	0.89220 Hartree
79	-	0	0.89913 Hartree
80	-	0	0.90472 Hartree
81	-	0	0.90809 Hartree
82	-	0	0.92640 Hartree
83	-	0	0.92661 Hartree
84	-	0	0.94053 Hartree
85	-	0	0.95514 Hartree
86	-	0	0.97755 Hartree
87	-	0	0.98967 Hartree
88	-	0	0.99756 Hartree
89	-	0	1.05555 Hartree
90	-	0	1.11813 Hartree
91	-	0	1.32916 Hartree
92	-	0	1.40617 Hartree
93	-	0	1.43544 Hartree
94	-	0	1.50705 Hartree
95	-	0	1.53468 Hartree
96	-	0	1.56461 Hartree
97	-	0	1.61169 Hartree
98	-	0	1.67057 Hartree
99	-	0	1.76640 Hartree
100	-	0	1.81028 Hartree
101	-	0	1.89081 Hartree
102	-	0	1.90186 Hartree
103	-	0	1.91488 Hartree
104	-	0	1.96510 Hartree
105	-	0	1.98766 Hartree
106	-	0	1.99679 Hartree
107	-	0	2.00304 Hartree
108	-	0	2.08656 Hartree
109	-	0	2.15550 Hartree
110	-	0	2.22551 Hartree
111	-	0	2.27409 Hartree
112	-	0	2.29855 Hartree
113	-	0	2.32615 Hartree
114	-	0	2.37617 Hartree
115	-	0	2.39445 Hartree
116	-	0	2.40732 Hartree
117	-	0	2.56896 Hartree
118	-	0	2.57435 Hartree
119	-	0	2.72893 Hartree
120	-	0	2.76739 Hartree
121	-	0	4.10535 Hartree
122	-	0	4.20233 Hartree
123	-	0	4.30860 Hartree
124	-	0	4.41028 Hartree
125	-	0	4.52993 Hartree
126	-	0	8.67166 Hartree
127	-	0	73.64134 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67892
2	C	-0.47610
3	C	-0.25102
4	C	-0.47610
5	C	-0.67892
6	H	0.23669
7	H	0.24219
8	H	0.22556
9	H	0.24055
10	H	0.24468
11	Br	-0.07395
12	H	0.25569
13	H	0.24055
14	H	0.24468
15	H	0.23669
16	H	0.22556
17	H	0.24219

Natural Atomic Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997211	-10.177567408 Hartree
2	C1 Val(2s)	1.105624724	-0.183854855 Hartree
3	C1 Ryd(3s)	0.000299088	1.270628470 Hartree
4	C1 Ryd(4s)	0.000026560	4.251644390 Hartree
5	C1 Val(2p)	1.249638255	-0.079876578 Hartree
6	C1 Ryd(3p)	0.001270408	0.651832727 Hartree
7	C1 Val(2p)	1.194137266	-0.071114142 Hartree
8	C1 Ryd(3p)	0.001472240	0.637657401 Hartree
9	C1 Val(2p)	1.120526639	-0.060570497 Hartree
10	C1 Ryd(3p)	0.001748216	0.619736097 Hartree
11	C1 Ryd(3d)	0.001540663	2.166548110 Hartree
12	C1 Ryd(3d)	0.000144737	1.831737041 Hartree
13	C1 Ryd(3d)	0.001119759	2.207731841 Hartree
14	C1 Ryd(3d)	0.000401999	1.900491736 Hartree
15	C1 Ryd(3d)	0.000975868	2.112126696 Hartree
16	C2 Cor(1s)	1.999997148	-10.196285099 Hartree
17	C2 Val(2s)	1.040334929	-0.174180533 Hartree
18	C2 Ryd(3s)	0.000901011	1.382401620 Hartree
19	C2 Ryd(4s)	0.000046409	4.311218662 Hartree
20	C2 Val(2p)	1.241349266	-0.092374298 Hartree
21	C2 Ryd(3p)	0.003524871	0.799377500 Hartree
22	C2 Val(2p)	1.148316901	-0.077542749 Hartree
23	C2 Ryd(3p)	0.001410795	0.643920501 Hartree
24	C2 Val(2p)	1.034185957	-0.056264633 Hartree
25	C2 Ryd(3p)	0.001796819	0.675125013 Hartree
26	C2 Ryd(3d)	0.001655763	2.170815740 Hartree
27	C2 Ryd(3d)	0.000229922	1.867320816 Hartree
28	C2 Ryd(3d)	0.000844733	2.245095743 Hartree
29	C2 Ryd(3d)	0.000394015	1.922281516 Hartree
30	C2 Ryd(3d)	0.001115069	2.177880640 Hartree
31	C3 Cor(1s)	1.999996547	-10.244993785 Hartree
32	C3 Val(2s)	1.055821144	-0.222924648 Hartree
33	C3 Ryd(3s)	0.001753193	1.308227445 Hartree
34	C3 Ryd(4s)	0.000030941	4.248610515 Hartree
35	C3 Val(2p)	0.984498470	-0.136830182 Hartree
36	C3 Ryd(3p)	0.003307363	0.813993250 Hartree
37	C3 Val(2p)	1.126983700	-0.105774380 Hartree
38	C3 Ryd(3p)	0.003819566	0.735900106 Hartree
39	C3 Val(2p)	1.064942264	-0.083496294 Hartree
40	C3 Ryd(3p)	0.004354607	0.741031500 Hartree
41	C3 Ryd(3d)	0.002011129	2.045043516 Hartree
42	C3 Ryd(3d)	0.000509300	1.871182925 Hartree
43	C3 Ryd(3d)	0.000924216	2.253987526 Hartree
44	C3 Ryd(3d)	0.000765865	1.875104838 Hartree
45	C3 Ryd(3d)	0.001302986	2.169631090 Hartree
46	C4 Cor(1s)	1.999997148	-10.196285099 Hartree
47	C4 Val(2s)	1.040334929	-0.174180533 Hartree
48	C4 Ryd(3s)	0.000901011	1.382401620 Hartree
49	C4 Ryd(4s)	0.000046409	4.311218662 Hartree
50	C4 Val(2p)	1.241349266	-0.092374298 Hartree
51	C4 Ryd(3p)	0.003524871	0.799377500 Hartree
52	C4 Val(2p)	1.148316901	-0.077542749 Hartree
53	C4 Ryd(3p)	0.001410795	0.643920501 Hartree
54	C4 Val(2p)	1.034185957	-0.056264633 Hartree
55	C4 Ryd(3p)	0.001796819	0.675125013 Hartree
56	C4 Ryd(3d)	0.001655763	2.170815740 Hartree
57	C4 Ryd(3d)	0.000229922	1.867320816 Hartree
58	C4 Ryd(3d)	0.000844733	2.245095743 Hartree
59	C4 Ryd(3d)	0.000394015	1.922281516 Hartree
60	C4 Ryd(3d)	0.001115069	2.177880640 Hartree
61	C5 Cor(1s)	1.999997211	-10.177567408 Hartree
62	C5 Val(2s)	1.105624724	-0.183854855 Hartree
63	C5 Ryd(3s)	0.000299088	1.270628470 Hartree
64	C5 Ryd(4s)	0.000026560	4.251644389 Hartree
65	C5 Val(2p)	1.249638255	-0.079876578 Hartree
66	C5 Ryd(3p)	0.001270408	0.651832727 Hartree
67	C5 Val(2p)	1.194137266	-0.071114142 Hartree
68	C5 Ryd(3p)	0.001472240	0.637657401 Hartree
69	C5 Val(2p)	1.120526639	-0.060570497 Hartree
70	C5 Ryd(3p)	0.001748216	0.619736097 Hartree
71	C5 Ryd(3d)	0.001540663	2.166548110 Hartree
72	C5 Ryd(3d)	0.000144737	1.831737041 Hartree
73	C5 Ryd(3d)	0.001119759	2.207731841 Hartree
74	C5 Ryd(3d)	0.000401999	1.900491736 Hartree
75	C5 Ryd(3d)	0.000975868	2.112126696 Hartree
76	H6 Val(1s)	0.762606617	0.102152176 Hartree
77	H6 Ryd(2s)	0.000706420	0.656750965 Hartree
78	H7 Val(1s)	0.756505071	0.112435264 Hartree
79	H7 Ryd(2s)	0.001307994	0.690757973 Hartree
80	H8 Val(1s)	0.773441985	0.095327746 Hartree
81	H8 Ryd(2s)	0.001000448	0.670085016 Hartree
82	H9 Val(1s)	0.757752635	0.087033549 Hartree
83	H9 Ryd(2s)	0.001694936	0.677459733 Hartree
84	H10 Val(1s)	0.753346975	0.101436691 Hartree
85	H10 Ryd(2s)	0.001968146	0.667880733 Hartree
86	Br11 Cor(2s)	1.999999929	-50.758132212 Hartree
87	Br11 Cor(1s)	2.000000000	-475.085899705 Hartree
88	Br11 Cor(3s)	1.999901891	-27.427179993 Hartree
89	Br11 Val(4s)	1.896051446	-0.691889625 Hartree
90	Br11 Ryd(5s)	0.001582853	0.523102431 Hartree
91	Br11 Ryd(6s)	0.000016124	1.625976776 Hartree
92	Br11 Ryd(7s)	0.000001167	41.320121649 Hartree
93	Br11 Ryd(8s)	0.000000203	40.859681279 Hartree
94	Br11 Cor(2p)	1.999999828	-23.247384263 Hartree
95	Br11 Cor(3p)	1.999984354	-39.629955740 Hartree
96	Br11 Val(4p)	1.366591883	-0.229447284 Hartree
97	Br11 Ryd(5p)	0.001923572	0.602508842 Hartree
98	Br11 Cor(2p)	1.999999925	-23.241167811 Hartree
99	Br11 Cor(3p)	1.999989328	-39.627204032 Hartree
100	Br11 Val(4p)	1.826972296	-0.257706562 Hartree
101	Br11 Ryd(5p)	0.001093614	0.602624978 Hartree
102	Br11 Cor(2p)	1.999999957	-23.239139008 Hartree
103	Br11 Cor(3p)	1.999988653	-39.626291413 Hartree
104	Br11 Val(4p)	1.972580451	-0.265156297 Hartree
105	Br11 Ryd(5p)	0.000636993	0.646812055 Hartree
106	Br11 Cor(3d)	1.999994359	-2.624701585 Hartree
107	Br11 Ryd(4d)	0.002734599	0.825249189 Hartree
108	Br11 Cor(3d)	1.999997087	-2.622794263 Hartree
109	Br11 Ryd(4d)	0.000787111	0.661908342 Hartree
110	Br11 Cor(3d)	1.999997217	-2.617167268 Hartree
111	Br11 Ryd(4d)	0.000325289	0.585794161 Hartree
112	Br11 Cor(3d)	1.999996066	-2.624667889 Hartree
113	Br11 Ryd(4d)	0.001693653	0.751469447 Hartree
114	Br11 Cor(3d)	1.999995929	-2.618459792 Hartree
115	Br11 Ryd(4d)	0.001113759	0.659064191 Hartree
116	H12 Val(1s)	0.741975496	0.104383766 Hartree
117	H12 Ryd(2s)	0.002336739	0.631273945 Hartree
118	H13 Val(1s)	0.757752635	0.087033549 Hartree
119	H13 Ryd(2s)	0.001694936	0.677459733 Hartree
120	H14 Val(1s)	0.753346975	0.101436691 Hartree
121	H14 Ryd(2s)	0.001968146	0.667880733 Hartree
122	H15 Val(1s)	0.762606617	0.102152176 Hartree
123	H15 Ryd(2s)	0.000706420	0.656750965 Hartree
124	H16 Val(1s)	0.773441985	0.095327746 Hartree
125	H16 Ryd(2s)	0.001000448	0.670085016 Hartree
126	H17 Val(1s)	0.756505071	0.112435264 Hartree
127	H17 Ryd(2s)	0.001307994	0.690757973 Hartree

Natural Hybrid Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997211	-10.177567408 Hartree
2	CR(1)C2 s(100.00%)	1.999997148	-10.196285099 Hartree
3	CR(1)C3 s(100.00%)	1.999996547	-10.244993785 Hartree
4	CR(1)C4 s(100.00%)	1.999997148	-10.196285099 Hartree
5	CR(1)C5 s(100.00%)	1.999997211	-10.177567408 Hartree
6	CR(1)Br11 s(100.00%)	1.999999929	-50.758132212 Hartree
7	CR(2)Br11 s(100.00%)	2.000000000	-475.085899705 Hartree
8	CR(3)Br11 s(100.00%)	1.999901891	-27.427179993 Hartree
9	CR(4)Br11 s(0.00%)p1.00(100.00%)	1.999999828	-23.247384263 Hartree
10	CR(5)Br11 s(0.00%)p1.00(100.00%)	1.999984354	-39.629955740 Hartree
11	CR(6)Br11 s(0.00%)p1.00(100.00%)	1.999999925	-23.241167811 Hartree
12	CR(7)Br11 s(0.00%)p1.00(100.00%)	1.999989328	-39.627204032 Hartree
13	CR(8)Br11 s(0.00%)p1.00(100.00%)	1.999999957	-23.239139008 Hartree
14	CR(9)Br11 s(0.00%)p1.00(100.00%)	1.999988653	-39.626291413 Hartree
15	CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994359	-2.624701585 Hartree
16	CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997087	-2.622794263 Hartree
17	CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997217	-2.617167268 Hartree
18	CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996066	-2.624667889 Hartree
19	CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995929	-2.618459792 Hartree
20	LP(1)Br11 s(88.59%)p0.13(11.41%)d0.00(0.00%)	1.996452316	-0.665884408 Hartree
21	LP(2)Br11 s(0.05%)p99.99(99.93%)d0.35(0.02%)	1.984284040	-0.267592896 Hartree
22	LP(3)Br11 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.973149976	-0.265160537 Hartree
23	BD(1)C1(C2) 1s(28.18%)p2.55(71.76%)d0.00(0.05%)	0.974758018	-0.054422133 Hartree
24	BD(1)C2(C1) 2s(27.84%)p2.59(72.11%)d0.00(0.05%)	1.021743526	-0.072640286 Hartree
25	BD(1)C1(H15) 1s(23.93%)p3.17(75.98%)d0.00(0.09%)	1.231167516	-0.107385154 Hartree
26	BD(1)H15(C1) 15s(100.00%)	0.762606592	0.102258303 Hartree
27	BD(1)C1(H16) 1s(23.58%)p3.24(76.33%)d0.00(0.09%)	1.224764421	-0.107984334 Hartree
28	BD(1)H16(C1) 16s(100.00%)	0.773441081	0.095958274 Hartree
29	BD(1)C1(H17) 1s(24.29%)p3.11(75.62%)d0.00(0.09%)	1.244081672	-0.108177186 Hartree
30	BD(1)H17(C1) 17s(100.00%)	0.756501388	0.113737685 Hartree
31	BD(1)C2(C3) 2s(27.24%)p2.67(72.70%)d0.00(0.06%)	0.979318861	-0.072122293 Hartree
32	BD(1)C3(C2) 3s(30.86%)p2.24(69.08%)d0.00(0.06%)	1.029033412	-0.097381025 Hartree
33	BD(1)C2(H13) 2s(22.15%)p3.51(77.76%)d0.00(0.09%)	1.225523645	-0.119210596 Hartree
34	BD(1)H13(C2) 13s(100.00%)	0.757744981	0.088891031 Hartree
35	BD(1)C2(H14) 2s(22.79%)p3.38(77.12%)d0.00(0.09%)	1.242275284	-0.118338370 Hartree
36	BD(1)H14(C2) 14s(100.00%)	0.753338262	0.103441939 Hartree
37	BD(1)C3(C4) 3s(30.86%)p2.24(69.08%)d0.00(0.06%)	1.029033412	-0.097381025 Hartree
38	BD(1)C4(C3) 4s(27.24%)p2.67(72.70%)d0.00(0.06%)	0.979318861	-0.072122293 Hartree
39	BD(1)C3(Br11) 3s(13.22%)p6.56(86.65%)d0.01(0.13%)	0.917758459	-0.192037443 Hartree
40	BD(1)Br11(C3) 11s(11.44%)p7.71(88.18%)d0.03(0.38%)	1.116716842	-0.236343280 Hartree
41	BD(1)C3(H12) 3s(25.16%)p2.97(74.74%)d0.00(0.10%)	1.261380717	-0.145827567 Hartree
42	BD(1)H12(C3) 12s(100.00%)	0.741953280	0.107636899 Hartree
43	BD(1)C4(C5) 4s(27.84%)p2.59(72.11%)d0.00(0.05%)	1.021743526	-0.072640286 Hartree
44	BD(1)C5(C4) 5s(28.18%)p2.55(71.76%)d0.00(0.05%)	0.974758018	-0.054422133 Hartree
45	BD(1)C4(H9) 4s(22.15%)p3.51(77.76%)d0.00(0.09%)	1.225523645	-0.119210596 Hartree
46	BD(1)H9(C4) 9s(100.00%)	0.757744981	0.088891031 Hartree
47	BD(1)C4(H10) 4s(22.79%)p3.38(77.12%)d0.00(0.09%)	1.242275284	-0.118338370 Hartree
48	BD(1)H10(C4) 10s(100.00%)	0.753338262	0.103441939 Hartree
49	BD(1)C5(H6) 5s(23.93%)p3.17(75.98%)d0.00(0.09%)	1.231167516	-0.107385154 Hartree
50	BD(1)H6(C5) 6s(100.00%)	0.762606592	0.102258303 Hartree
51	BD(1)C5(H7) 5s(24.29%)p3.11(75.62%)d0.00(0.09%)	1.244081672	-0.108177186 Hartree
52	BD(1)H7(C5) 7s(100.00%)	0.756501388	0.113737685 Hartree
53	BD(1)C5(H8) 5s(23.58%)p3.24(76.33%)d0.00(0.09%)	1.224764421	-0.107984334 Hartree
54	BD(1)H8(C5) 8s(100.00%)	0.773441081	0.095958274 Hartree
55	RY(1)C1 s(2.91%)p30.91(89.98%)d2.44(7.11%)	0.002366065	0.850600580 Hartree
56	RY(2)C1 s(0.04%)p99.99(84.01%)d99.99(15.94%)	0.001462224	0.920552156 Hartree
57	RY(3)C1 s(13.05%)p6.35(82.85%)d0.31(4.10%)	0.000160619	0.842387179 Hartree
58	RY(4)C1 s(58.16%)p0.17(9.94%)d0.55(31.90%)	0.000123337	1.676792052 Hartree
59	RY(5)C1 s(8.50%)p1.20(10.19%)d9.56(81.31%)	0.000022912	1.841683517 Hartree
60	RY(6)C1 s(6.25%)p1.22(7.65%)d13.78(86.10%)	0.000012577	1.797245681 Hartree
61	RY(7)C1 s(64.56%)p0.02(1.16%)d0.53(34.28%)	0.000002303	3.206240596 Hartree
62	RY(8)C1 s(14.37%)p0.37(5.28%)d5.59(80.35%)	0.000003216	1.914635053 Hartree
63	RY(9)C1 s(5.86%)p1.03(6.06%)d15.02(88.07%)	0.000001230	2.115939412 Hartree
64	RY(10)C1 s(26.30%)p0.12(3.18%)d2.68(70.52%)	0.000000310	2.466611017 Hartree
65	RY(1)C2 s(0.13%)p99.99(92.46%)d55.22(7.41%)	0.003462481	0.980066918 Hartree
66	RY(2)C2 s(5.72%)p15.36(87.83%)d1.13(6.45%)	0.002336244	0.869363084 Hartree
67	RY(3)C2 s(11.53%)p4.95(57.08%)d2.72(31.38%)	0.000718327	1.210259237 Hartree
68	RY(4)C2 s(57.18%)p0.02(1.29%)d0.73(41.53%)	0.000262501	1.937199088 Hartree
69	RY(5)C2 s(1.68%)p9.46(15.92%)d48.95(82.40%)	0.000206824	1.819535407 Hartree
70	RY(6)C2 s(24.80%)p0.68(16.91%)d2.35(58.29%)	0.000127878	1.666680215 Hartree
71	RY(7)C2 s(2.92%)p6.80(19.82%)d26.49(77.26%)	0.000079646	1.873944332 Hartree
72	RY(8)C2 s(16.64%)p0.37(6.20%)d4.64(77.16%)	0.000043750	2.261856562 Hartree
73	RY(9)C2 s(78.56%)p0.02(1.41%)d0.25(20.02%)	0.000006433	3.626150909 Hartree
74	RY(10)C2 s(0.81%)p1.71(1.38%)d99.99(97.81%)	0.000001059	1.932331330 Hartree
75	RY(1)C3 s(0.00%)p1.00(95.84%)d0.04(4.16%)	0.004398693	0.779893586 Hartree
76	RY(2)C3 s(1.63%)p55.25(90.20%)d5.00(8.17%)	0.004143327	0.808402756 Hartree
77	RY(3)C3 s(1.78%)p46.83(83.51%)d8.25(14.71%)	0.003259553	1.060687741 Hartree
78	RY(4)C3 s(49.81%)p0.01(0.71%)d0.99(49.48%)	0.000866202	1.684371058 Hartree
79	RY(5)C3 s(0.00%)p1.00(3.09%)d31.39(96.91%)	0.000444648	2.066230216 Hartree
80	RY(6)C3 s(4.41%)p1.93(8.52%)d19.76(87.07%)	0.000419446	1.916800886 Hartree
81	RY(7)C3 s(0.00%)p1.00(1.14%)d87.10(98.86%)	0.000185871	2.013928392 Hartree
82	RY(8)C3 s(30.18%)p0.31(9.35%)d2.00(60.47%)	0.000081642	1.952347957 Hartree
83	RY(9)C3 s(53.63%)p0.06(3.41%)d0.80(42.96%)	0.000015585	2.503564509 Hartree
84	RY(10)C3 s(58.45%)p0.08(4.69%)d0.63(36.86%)	0.000003778	3.260087167 Hartree
85	RY(1)C4 s(0.13%)p99.99(92.46%)d55.22(7.41%)	0.003462481	0.980066918 Hartree
86	RY(2)C4 s(5.72%)p15.36(87.83%)d1.13(6.45%)	0.002336244	0.869363084 Hartree
87	RY(3)C4 s(11.53%)p4.95(57.08%)d2.72(31.38%)	0.000718327	1.210259237 Hartree
88	RY(4)C4 s(57.18%)p0.02(1.29%)d0.73(41.53%)	0.000262501	1.937199088 Hartree
89	RY(5)C4 s(1.68%)p9.46(15.92%)d48.95(82.40%)	0.000206824	1.819535407 Hartree
90	RY(6)C4 s(24.80%)p0.68(16.91%)d2.35(58.29%)	0.000127878	1.666680215 Hartree
91	RY(7)C4 s(2.92%)p6.80(19.82%)d26.49(77.26%)	0.000079646	1.873944332 Hartree
92	RY(8)C4 s(16.64%)p0.37(6.20%)d4.64(77.16%)	0.000043750	2.261856562 Hartree
93	RY(9)C4 s(78.56%)p0.02(1.41%)d0.25(20.02%)	0.000006433	3.626150909 Hartree
94	RY(10)C4 s(0.81%)p1.71(1.38%)d99.99(97.81%)	0.000001059	1.932331330 Hartree
95	RY(1)C5 s(2.91%)p30.91(89.98%)d2.44(7.11%)	0.002366065	0.850600580 Hartree
96	RY(2)C5 s(0.04%)p99.99(84.01%)d99.99(15.94%)	0.001462224	0.920552156 Hartree
97	RY(3)C5 s(13.05%)p6.35(82.85%)d0.31(4.10%)	0.000160619	0.842387178 Hartree
98	RY(4)C5 s(58.16%)p0.17(9.94%)d0.55(31.90%)	0.000123337	1.676792053 Hartree
99	RY(5)C5 s(8.50%)p1.20(10.19%)d9.56(81.31%)	0.000022912	1.841683517 Hartree
100	RY(6)C5 s(6.25%)p1.22(7.65%)d13.78(86.10%)	0.000012577	1.797245681 Hartree
101	RY(7)C5 s(64.56%)p0.02(1.16%)d0.53(34.28%)	0.000002303	3.206240603 Hartree
102	RY(8)C5 s(14.37%)p0.37(5.28%)d5.59(80.35%)	0.000003216	1.914635051 Hartree
103	RY(9)C5 s(5.86%)p1.03(6.06%)d15.02(88.07%)	0.000001230	2.115939410 Hartree
104	RY(10)C5 s(26.30%)p0.12(3.18%)d2.68(70.52%)	0.000000310	2.466611013 Hartree
105	RY(1)H6 s(100.00%)	0.000706445	0.656644837 Hartree
106	RY(1)H7 s(100.00%)	0.001311677	0.689455552 Hartree
107	RY(1)H8 s(100.00%)	0.001001352	0.669454488 Hartree
108	RY(1)H9 s(100.00%)	0.001702591	0.675602251 Hartree
109	RY(1)H10 s(100.00%)	0.001976860	0.665875485 Hartree
110	RY(1)Br11 s(10.16%)p3.67(37.29%)d5.17(52.55%)	0.001308047	0.564191133 Hartree
111	RY(2)Br11 s(0.00%)p1.00(35.33%)d1.83(64.67%)	0.001128834	0.581873149 Hartree
112	RY(3)Br11 s(20.46%)p2.24(45.85%)d1.65(33.69%)	0.000798879	0.565024222 Hartree
113	RY(4)Br11 s(0.30%)p39.73(12.08%)d99.99(87.62%)	0.000124387	0.745050153 Hartree
114	RY(5)Br11 s(10.87%)p2.92(31.70%)d5.29(57.44%)	0.000068628	0.958031994 Hartree
115	RY(6)Br11 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000046118	0.541605686 Hartree
116	RY(7)Br11 s(65.25%)p0.08(5.32%)d0.45(29.43%)	0.000012979	1.401283504 Hartree
117	RY(8)Br11 s(82.67%)p0.16(13.22%)d0.05(4.11%)	0.000007380	1.661402322 Hartree
118	RY(9)Br11 s(0.00%)p1.00(64.49%)d0.55(35.51%)	0.000004916	0.771039964 Hartree
119	RY(10)Br11 s(98.22%)p0.01(0.82%)d0.01(0.97%)	0.000000365	19.824382065 Hartree
120	RY(11)Br11 s(13.23%)p4.06(53.66%)d2.50(33.11%)	0.000001258	1.968664409 Hartree
121	RY(12)Br11 s(98.75%)p0.01(0.55%)d0.01(0.69%)	0.000000047	60.072546094 Hartree
122	RY(1)H12 s(100.00%)	0.002358955	0.628020812 Hartree
123	RY(1)H13 s(100.00%)	0.001702591	0.675602251 Hartree
124	RY(1)H14 s(100.00%)	0.001976860	0.665875485 Hartree
125	RY(1)H15 s(100.00%)	0.000706445	0.656644837 Hartree
126	RY(1)H16 s(100.00%)	0.001001352	0.669454488 Hartree
127	RY(1)H17 s(100.00%)	0.001311677	0.689455552 Hartree

Natural Bond Orbitals

Display Range		- / 127
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	738	1.999997211	-10.177567408 Hartree
2	CR(1)C2	739	1.999997148	-10.196285099 Hartree
3	CR(1)C3	740	1.999996547	-10.244993785 Hartree
4	CR(1)C4	741	1.999997148	-10.196285099 Hartree
5	CR(1)C5	742	1.999997211	-10.177567408 Hartree
6	CR(1)Br11	743	1.999999929	-50.758132212 Hartree
7	CR(2)Br11	744	2.000000000	-475.085899705 Hartree
8	CR(3)Br11	745	1.999901891	-27.427179993 Hartree
9	CR(4)Br11	746	1.999999828	-23.247384263 Hartree
10	CR(5)Br11	747	1.999984354	-39.629955740 Hartree
11	CR(6)Br11	748	1.999999925	-23.241167811 Hartree
12	CR(7)Br11	749	1.999989328	-39.627204032 Hartree
13	CR(8)Br11	750	1.999999957	-23.239139008 Hartree
14	CR(9)Br11	751	1.999988653	-39.626291413 Hartree
15	CR(10)Br11	752	1.999994359	-2.624701585 Hartree
16	CR(11)Br11	753	1.999997087	-2.622794263 Hartree
17	CR(12)Br11	754	1.999997217	-2.617167268 Hartree
18	CR(13)Br11	755	1.999996066	-2.624667889 Hartree
19	CR(14)Br11	756	1.999995929	-2.618459792 Hartree
20	LP(1)Br11	757	1.996452316	-0.665884408 Hartree
21	LP(2)Br11	758	1.984284040	-0.267592896 Hartree
22	LP(3)Br11	759	1.973149976	-0.265160537 Hartree
23	BD(1)C1-C2	760, 761	1.990395875	-0.516491644 Hartree
24	BD(1)C1-H15	762, 763	1.989176414	-0.462735211 Hartree
25	BD(1)C1-H16	764, 765	1.990933795	-0.462643029 Hartree
26	BD(1)C1-H17	766, 767	1.990413216	-0.460120461 Hartree
27	BD(1)C2-C3	768, 769	1.985786411	-0.544239360 Hartree
28	BD(1)C2-H13	770, 771	1.966743266	-0.465937250 Hartree
29	BD(1)C2-H14	772, 773	1.980674956	-0.465292782 Hartree
30	BD(1)C3-C4	774, 775	1.985786411	-0.544239360 Hartree
31	BD(1)C3-Br11	776, 777	1.981942316	-0.477216671 Hartree
32	BD(1)C3-H12	778, 779	1.982143405	-0.495923596 Hartree
33	BD(1)C4-C5	780, 781	1.990395875	-0.516491644 Hartree
34	BD(1)C4-H9	782, 783	1.966743266	-0.465937250 Hartree
35	BD(1)C4-H10	784, 785	1.980674956	-0.465292782 Hartree
36	BD(1)C5-H6	786, 787	1.989176414	-0.462735211 Hartree
37	BD(1)C5-H7	788, 789	1.990413216	-0.460120461 Hartree
38	BD(1)C5-H8	790, 791	1.990933795	-0.462643029 Hartree
39	BD*(1)C1-C2		0.006105668	0.389429226 Hartree
40	BD*(1)C1-H15		0.004597694	0.457608360 Hartree
41	BD*(1)C1-H16		0.007271708	0.450616968 Hartree
42	BD*(1)C1-H17		0.010169844	0.465680959 Hartree
43	BD*(1)C2-C3		0.022565862	0.374736041 Hartree
44	BD*(1)C2-H13		0.016525360	0.435617685 Hartree
45	BD*(1)C2-H14		0.014938590	0.450396351 Hartree
46	BD*(1)C3-C4		0.022565862	0.374736041 Hartree
47	BD*(1)C3-Br11		0.052532985	0.048835948 Hartree
48	BD*(1)C3-H12		0.021190592	0.457732928 Hartree
49	BD*(1)C4-C5		0.006105668	0.389429226 Hartree
50	BD*(1)C4-H9		0.016525360	0.435617685 Hartree
51	BD*(1)C4-H10		0.014938590	0.450396351 Hartree
52	BD*(1)C5-H6		0.004597694	0.457608360 Hartree
53	BD*(1)C5-H7		0.010169844	0.465680959 Hartree
54	BD*(1)C5-H8		0.007271708	0.450616968 Hartree
55	RY(1)C1	792	0.002366065	0.850600580 Hartree
56	RY(2)C1	793	0.001462224	0.920552156 Hartree
57	RY(3)C1	794	0.000160619	0.842387179 Hartree
58	RY(4)C1	795	0.000123337	1.676792052 Hartree
59	RY(5)C1	796	0.000022912	1.841683517 Hartree
60	RY(6)C1	797	0.000012577	1.797245681 Hartree
61	RY(7)C1	798	0.000002303	3.206240596 Hartree
62	RY(8)C1	799	0.000003216	1.914635053 Hartree
63	RY(9)C1	800	0.000001230	2.115939412 Hartree
64	RY(10)C1	801	0.000000310	2.466611017 Hartree
65	RY(1)C2	802	0.003462481	0.980066918 Hartree
66	RY(2)C2	803	0.002336244	0.869363084 Hartree
67	RY(3)C2	804	0.000718327	1.210259237 Hartree
68	RY(4)C2	805	0.000262501	1.937199088 Hartree
69	RY(5)C2	806	0.000206824	1.819535407 Hartree
70	RY(6)C2	807	0.000127878	1.666680215 Hartree
71	RY(7)C2	808	0.000079646	1.873944332 Hartree
72	RY(8)C2	809	0.000043750	2.261856562 Hartree
73	RY(9)C2	810	0.000006433	3.626150909 Hartree
74	RY(10)C2	811	0.000001059	1.932331330 Hartree
75	RY(1)C3	812	0.004398693	0.779893586 Hartree
76	RY(2)C3	813	0.004143327	0.808402756 Hartree
77	RY(3)C3	814	0.003259553	1.060687741 Hartree
78	RY(4)C3	815	0.000866202	1.684371058 Hartree
79	RY(5)C3	816	0.000444648	2.066230216 Hartree
80	RY(6)C3	817	0.000419446	1.916800886 Hartree
81	RY(7)C3	818	0.000185871	2.013928392 Hartree
82	RY(8)C3	819	0.000081642	1.952347957 Hartree
83	RY(9)C3	820	0.000015585	2.503564509 Hartree
84	RY(10)C3	821	0.000003778	3.260087167 Hartree
85	RY(1)C4	822	0.003462481	0.980066918 Hartree
86	RY(2)C4	823	0.002336244	0.869363084 Hartree
87	RY(3)C4	824	0.000718327	1.210259237 Hartree
88	RY(4)C4	825	0.000262501	1.937199088 Hartree
89	RY(5)C4	826	0.000206824	1.819535407 Hartree
90	RY(6)C4	827	0.000127878	1.666680215 Hartree
91	RY(7)C4	828	0.000079646	1.873944332 Hartree
92	RY(8)C4	829	0.000043750	2.261856562 Hartree
93	RY(9)C4	830	0.000006433	3.626150909 Hartree
94	RY(10)C4	831	0.000001059	1.932331330 Hartree
95	RY(1)C5	832	0.002366065	0.850600580 Hartree
96	RY(2)C5	833	0.001462224	0.920552156 Hartree
97	RY(3)C5	834	0.000160619	0.842387178 Hartree
98	RY(4)C5	835	0.000123337	1.676792053 Hartree
99	RY(5)C5	836	0.000022912	1.841683517 Hartree
100	RY(6)C5	837	0.000012577	1.797245681 Hartree
101	RY(7)C5	838	0.000002303	3.206240603 Hartree
102	RY(8)C5	839	0.000003216	1.914635051 Hartree
103	RY(9)C5	840	0.000001230	2.115939410 Hartree
104	RY(10)C5	841	0.000000310	2.466611013 Hartree
105	RY(1)H6	842	0.000706445	0.656644837 Hartree
106	RY(1)H7	843	0.001311677	0.689455552 Hartree
107	RY(1)H8	844	0.001001352	0.669454488 Hartree
108	RY(1)H9	845	0.001702591	0.675602251 Hartree
109	RY(1)H10	846	0.001976860	0.665875485 Hartree
110	RY(1)Br11	847	0.001308047	0.564191133 Hartree
111	RY(2)Br11	848	0.001128834	0.581873149 Hartree
112	RY(3)Br11	849	0.000798879	0.565024222 Hartree
113	RY(4)Br11	850	0.000124387	0.745050153 Hartree
114	RY(5)Br11	851	0.000068628	0.958031994 Hartree
115	RY(6)Br11	852	0.000046118	0.541605686 Hartree
116	RY(7)Br11	853	0.000012979	1.401283504 Hartree
117	RY(8)Br11	854	0.000007380	1.661402322 Hartree
118	RY(9)Br11	855	0.000004916	0.771039964 Hartree
119	RY(10)Br11	856	0.000000365	19.824382065 Hartree
120	RY(11)Br11	857	0.000001258	1.968664409 Hartree
121	RY(12)Br11	858	0.000000047	60.072546094 Hartree
122	RY(1)H12	859	0.002358955	0.628020812 Hartree
123	RY(1)H13	860	0.001702591	0.675602251 Hartree
124	RY(1)H14	861	0.001976860	0.665875485 Hartree
125	RY(1)H15	862	0.000706445	0.656644837 Hartree
126	RY(1)H16	863	0.001001352	0.669454488 Hartree
127	RY(1)H17	864	0.001311677	0.689455552 Hartree

Quote