WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₄H₈Br(2)
Symmetry	CS
Basis	6-31G(d)
UB3LYP Energy	-2728.91259383 Hartree
Dipole Moment	3.1934 Debye
Server	batch (523040)
CPU time	100 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.7785385	0.19275129663
b	1.4996612	0.05002331313
c	1.3811576	0.04607045852

Molecular Orbitals

Display Range		- / 212
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	1	-482.87149 Hartree
2	-	1	-61.83377 Hartree
3	-	1	-56.35485 Hartree
4	-	1	-56.35086 Hartree
5	-	1	-56.35072 Hartree
6	-	1	-10.23653 Hartree
7	-	1	-10.22739 Hartree
8	-	1	-10.19433 Hartree
9	-	1	-10.19432 Hartree
10	-	1	-8.54528 Hartree
11	-	1	-6.49930 Hartree
12	-	1	-6.48669 Hartree
13	-	1	-6.48630 Hartree
14	-	1	-2.61450 Hartree
15	-	1	-2.61131 Hartree
16	-	1	-2.61100 Hartree
17	-	1	-2.60129 Hartree
18	-	1	-2.60129 Hartree
19	-	1	-0.83613 Hartree
20	-	1	-0.74455 Hartree
21	-	1	-0.70927 Hartree
22	-	1	-0.68059 Hartree
23	-	1	-0.55421 Hartree
24	-	1	-0.47636 Hartree
25	-	1	-0.46525 Hartree
26	-	1	-0.45159 Hartree
27	-	1	-0.40215 Hartree
28	-	1	-0.39363 Hartree
29	-	1	-0.38135 Hartree
30	-	1	-0.36770 Hartree
31	-	1	-0.35509 Hartree
32	-	1	-0.25972 Hartree
33	-	1	-0.25657 Hartree
34	-	1	-0.20150 Hartree
35	-	0	-0.00001 Hartree
36	-	0	0.08030 Hartree
37	-	0	0.12486 Hartree
38	-	0	0.12621 Hartree
39	-	0	0.14161 Hartree
40	-	0	0.14848 Hartree
41	-	0	0.16050 Hartree
42	-	0	0.17217 Hartree
43	-	0	0.19983 Hartree
44	-	0	0.20619 Hartree
45	-	0	0.28023 Hartree
46	-	0	0.29606 Hartree
47	-	0	0.30373 Hartree
48	-	0	0.43414 Hartree
49	-	0	0.45426 Hartree
50	-	0	0.47503 Hartree
51	-	0	0.48468 Hartree
52	-	0	0.48847 Hartree
53	-	0	0.50210 Hartree
54	-	0	0.51309 Hartree
55	-	0	0.51751 Hartree
56	-	0	0.52908 Hartree
57	-	0	0.53353 Hartree
58	-	0	0.56858 Hartree
59	-	0	0.61011 Hartree
60	-	0	0.62981 Hartree
61	-	0	0.65420 Hartree
62	-	0	0.73205 Hartree
63	-	0	0.74029 Hartree
64	-	0	0.76213 Hartree
65	-	0	0.76625 Hartree
66	-	0	0.81048 Hartree
67	-	0	0.85342 Hartree
68	-	0	0.86285 Hartree
69	-	0	0.87125 Hartree
70	-	0	0.89682 Hartree
71	-	0	0.91485 Hartree
72	-	0	0.93277 Hartree
73	-	0	0.94185 Hartree
74	-	0	0.96232 Hartree
75	-	0	1.02840 Hartree
76	-	0	1.13797 Hartree
77	-	0	1.20963 Hartree
78	-	0	1.36456 Hartree
79	-	0	1.37036 Hartree
80	-	0	1.44491 Hartree
81	-	0	1.45854 Hartree
82	-	0	1.61653 Hartree
83	-	0	1.70808 Hartree
84	-	0	1.79694 Hartree
85	-	0	1.81394 Hartree
86	-	0	1.85818 Hartree
87	-	0	1.96850 Hartree
88	-	0	1.98056 Hartree
89	-	0	2.02817 Hartree
90	-	0	2.07290 Hartree
91	-	0	2.10243 Hartree
92	-	0	2.22187 Hartree
93	-	0	2.23094 Hartree
94	-	0	2.25305 Hartree
95	-	0	2.27119 Hartree
96	-	0	2.44798 Hartree
97	-	0	2.45560 Hartree
98	-	0	2.52441 Hartree
99	-	0	2.76372 Hartree
100	-	0	2.78696 Hartree
101	-	0	4.08762 Hartree
102	-	0	4.26470 Hartree
103	-	0	4.27065 Hartree
104	-	0	4.45496 Hartree
105	-	0	8.64452 Hartree
106	-	0	72.92087 Hartree
107	-	1	-482.87068 Hartree
108	-	1	-61.83327 Hartree
109	-	1	-56.35314 Hartree
110	-	1	-56.35047 Hartree
111	-	1	-56.35036 Hartree
112	-	1	-10.23718 Hartree
113	-	1	-10.21653 Hartree
114	-	1	-10.19498 Hartree
115	-	1	-10.19497 Hartree
116	-	1	-8.54398 Hartree
117	-	1	-6.49603 Hartree
118	-	1	-6.48600 Hartree
119	-	1	-6.48565 Hartree
120	-	1	-2.61216 Hartree
121	-	1	-2.60942 Hartree
122	-	1	-2.60913 Hartree
123	-	1	-2.60084 Hartree
124	-	1	-2.60084 Hartree
125	-	1	-0.82093 Hartree
126	-	1	-0.73759 Hartree
127	-	1	-0.70737 Hartree
128	-	1	-0.67252 Hartree
129	-	1	-0.54193 Hartree
130	-	1	-0.47350 Hartree
131	-	1	-0.46055 Hartree
132	-	1	-0.43582 Hartree
133	-	1	-0.39705 Hartree
134	-	1	-0.39242 Hartree
135	-	1	-0.37722 Hartree
136	-	1	-0.36413 Hartree
137	-	1	-0.33924 Hartree
138	-	1	-0.25482 Hartree
139	-	1	-0.25222 Hartree
140	-	0	-0.09633 Hartree
141	-	0	0.02361 Hartree
142	-	0	0.08267 Hartree
143	-	0	0.12530 Hartree
144	-	0	0.12696 Hartree
145	-	0	0.14393 Hartree
146	-	0	0.15018 Hartree
147	-	0	0.16741 Hartree
148	-	0	0.17555 Hartree
149	-	0	0.20643 Hartree
150	-	0	0.21580 Hartree
151	-	0	0.28587 Hartree
152	-	0	0.30069 Hartree
153	-	0	0.30817 Hartree
154	-	0	0.43952 Hartree
155	-	0	0.46731 Hartree
156	-	0	0.48112 Hartree
157	-	0	0.49190 Hartree
158	-	0	0.49268 Hartree
159	-	0	0.51014 Hartree
160	-	0	0.51888 Hartree
161	-	0	0.52147 Hartree
162	-	0	0.53642 Hartree
163	-	0	0.54329 Hartree
164	-	0	0.57591 Hartree
165	-	0	0.61792 Hartree
166	-	0	0.63231 Hartree
167	-	0	0.65977 Hartree
168	-	0	0.73719 Hartree
169	-	0	0.75567 Hartree
170	-	0	0.76429 Hartree
171	-	0	0.77242 Hartree
172	-	0	0.82225 Hartree
173	-	0	0.85381 Hartree
174	-	0	0.87237 Hartree
175	-	0	0.87573 Hartree
176	-	0	0.89877 Hartree
177	-	0	0.91696 Hartree
178	-	0	0.93595 Hartree
179	-	0	0.94497 Hartree
180	-	0	0.96491 Hartree
181	-	0	1.03561 Hartree
182	-	0	1.14195 Hartree
183	-	0	1.22377 Hartree
184	-	0	1.36995 Hartree
185	-	0	1.38787 Hartree
186	-	0	1.45747 Hartree
187	-	0	1.46473 Hartree
188	-	0	1.62028 Hartree
189	-	0	1.70600 Hartree
190	-	0	1.80035 Hartree
191	-	0	1.81955 Hartree
192	-	0	1.86816 Hartree
193	-	0	1.98424 Hartree
194	-	0	1.98543 Hartree
195	-	0	2.03154 Hartree
196	-	0	2.08648 Hartree
197	-	0	2.11389 Hartree
198	-	0	2.22357 Hartree
199	-	0	2.24180 Hartree
200	-	0	2.25325 Hartree
201	-	0	2.27359 Hartree
202	-	0	2.46184 Hartree
203	-	0	2.47073 Hartree
204	-	0	2.54984 Hartree
205	-	0	2.76952 Hartree
206	-	0	2.79248 Hartree
207	-	0	4.09707 Hartree
208	-	0	4.26458 Hartree
209	-	0	4.27022 Hartree
210	-	0	4.47217 Hartree
211	-	0	8.64768 Hartree
212	-	0	72.92278 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.34760
2	C	-0.29100
3	C	-0.34760
4	H	0.11980
5	H	0.10711
6	H	0.11546
7	C	-0.21558
8	Br	-0.23886
9	H	0.12795
10	H	0.12795
11	H	0.11980
12	H	0.11546
13	H	0.10711

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.37968
2	C	0.39274
3	C	-0.37968
4	H	0.12447
5	H	0.15068
6	H	0.12943
7	C	-0.26412
8	Br	0.05413
9	H	0.13373
10	H	0.13373
11	H	0.12447
12	H	0.12943
13	H	0.15068

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	0.999997247	-10.194291886 Hartree
2	C1 Val(2s)	0.552446969	-0.196575659 Hartree
3	C1 Ryd(3s)	0.000149581	1.237509609 Hartree
4	C1 Ryd(4s)	0.000013392	4.239780213 Hartree
5	C1 Val(2p)	0.620496736	-0.100812400 Hartree
6	C1 Ryd(3p)	0.000561916	0.639522333 Hartree
7	C1 Val(2p)	0.605120990	-0.091379036 Hartree
8	C1 Ryd(3p)	0.001247294	0.630400761 Hartree
9	C1 Val(2p)	0.564544776	-0.076351289 Hartree
10	C1 Ryd(3p)	0.000713398	0.573339881 Hartree
11	C1 Ryd(3d)	0.000793358	2.124203891 Hartree
12	C1 Ryd(3d)	0.000246221	1.809370315 Hartree
13	C1 Ryd(3d)	0.000541691	2.196534708 Hartree
14	C1 Ryd(3d)	0.000249487	1.934840760 Hartree
15	C1 Ryd(3d)	0.000480026	2.148125480 Hartree
16	C2 Cor(1s)	0.999998080	-10.227364403 Hartree
17	C2 Val(2s)	0.480692651	-0.166797368 Hartree
18	C2 Ryd(3s)	0.000427250	1.121378952 Hartree
19	C2 Ryd(4s)	0.000029550	4.151351638 Hartree
20	C2 Val(2p)	0.753304079	-0.173367707 Hartree
21	C2 Ryd(3p)	0.002884652	0.648706614 Hartree
22	C2 Val(2p)	0.531283564	-0.038790980 Hartree
23	C2 Ryd(3p)	0.000921171	0.786489505 Hartree
24	C2 Val(2p)	0.518735500	-0.035700581 Hartree
25	C2 Ryd(3p)	0.001196139	0.879580388 Hartree
26	C2 Ryd(3d)	0.000344272	1.945030507 Hartree
27	C2 Ryd(3d)	0.000147106	1.865554848 Hartree
28	C2 Ryd(3d)	0.000423625	2.309355431 Hartree
29	C2 Ryd(3d)	0.000202582	2.162963076 Hartree
30	C2 Ryd(3d)	0.000411655	2.242546684 Hartree
31	C3 Cor(1s)	0.999997247	-10.194291886 Hartree
32	C3 Val(2s)	0.552446969	-0.196575659 Hartree
33	C3 Ryd(3s)	0.000149581	1.237509609 Hartree
34	C3 Ryd(4s)	0.000013392	4.239780213 Hartree
35	C3 Val(2p)	0.620496736	-0.100812400 Hartree
36	C3 Ryd(3p)	0.000561916	0.639522333 Hartree
37	C3 Val(2p)	0.605120990	-0.091379036 Hartree
38	C3 Ryd(3p)	0.001247294	0.630400761 Hartree
39	C3 Val(2p)	0.564544776	-0.076351289 Hartree
40	C3 Ryd(3p)	0.000713398	0.573339881 Hartree
41	C3 Ryd(3d)	0.000793358	2.124203891 Hartree
42	C3 Ryd(3d)	0.000246221	1.809370315 Hartree
43	C3 Ryd(3d)	0.000541691	2.196534708 Hartree
44	C3 Ryd(3d)	0.000249487	1.934840760 Hartree
45	C3 Ryd(3d)	0.000480026	2.148125480 Hartree
46	H4 Val(1s)	0.379762701	0.090302960 Hartree
47	H4 Ryd(2s)	0.000435130	0.658828032 Hartree
48	H5 Val(1s)	0.391208869	0.080032789 Hartree
49	H5 Ryd(2s)	0.001678550	0.660058612 Hartree
50	H6 Val(1s)	0.383937353	0.083160423 Hartree
51	H6 Ryd(2s)	0.000607223	0.655496240 Hartree
52	C7 Cor(1s)	0.999997147	-10.236485878 Hartree
53	C7 Val(2s)	0.557295575	-0.223900689 Hartree
54	C7 Ryd(3s)	0.000698151	1.127066965 Hartree
55	C7 Ryd(4s)	0.000013695	4.228870583 Hartree
56	C7 Val(2p)	0.448718250	-0.141926505 Hartree
57	C7 Ryd(3p)	0.001075296	0.658126251 Hartree
58	C7 Val(2p)	0.564858371	-0.080390622 Hartree
59	C7 Ryd(3p)	0.001576604	0.556543100 Hartree
60	C7 Val(2p)	0.636146077	-0.108203111 Hartree
61	C7 Ryd(3p)	0.002123884	0.793064345 Hartree
62	C7 Ryd(3d)	0.000622112	1.893291771 Hartree
63	C7 Ryd(3d)	0.000291699	1.836796814 Hartree
64	C7 Ryd(3d)	0.000679526	2.167459856 Hartree
65	C7 Ryd(3d)	0.000824019	2.109255969 Hartree
66	C7 Ryd(3d)	0.000656365	2.029158667 Hartree
67	Br8 Cor(1s)	1.000000000	-475.282958186 Hartree
68	Br8 Cor(2s)	0.999999975	-50.447263945 Hartree
69	Br8 Cor(3s)	0.999957675	-27.486918545 Hartree
70	Br8 Val(4s)	0.973046107	-0.714109275 Hartree
71	Br8 Ryd(5s)	0.000569702	0.458096897 Hartree
72	Br8 Ryd(6s)	0.000027021	1.658875606 Hartree
73	Br8 Ryd(8s)	0.000001075	46.495684166 Hartree
74	Br8 Ryd(7s)	0.000000066	34.927519784 Hartree
75	Br8 Cor(3p)	0.999999905	-24.472598711 Hartree
76	Br8 Cor(2p)	0.999993977	-38.380740052 Hartree
77	Br8 Val(4p)	0.768795873	-0.238934295 Hartree
78	Br8 Ryd(5p)	0.001345998	0.600214637 Hartree
79	Br8 Cor(3p)	0.999999988	-24.462312966 Hartree
80	Br8 Cor(2p)	0.999997668	-38.375423687 Hartree
81	Br8 Val(4p)	0.995471716	-0.259428009 Hartree
82	Br8 Ryd(5p)	0.000173077	0.585988494 Hartree
83	Br8 Cor(3p)	0.999999992	-24.461749667 Hartree
84	Br8 Cor(2p)	0.999998767	-38.375119678 Hartree
85	Br8 Val(4p)	0.997271395	-0.259158101 Hartree
86	Br8 Ryd(5p)	0.000146776	0.568721765 Hartree
87	Br8 Cor(3d)	0.999998269	-2.611312860 Hartree
88	Br8 Ryd(4d)	0.000494851	0.636309895 Hartree
89	Br8 Cor(3d)	0.999998667	-2.610809564 Hartree
90	Br8 Ryd(4d)	0.000376627	0.670306105 Hartree
91	Br8 Cor(3d)	0.999999713	-2.601484269 Hartree
92	Br8 Ryd(4d)	0.000023885	0.517857700 Hartree
93	Br8 Cor(3d)	0.999996599	-2.611343151 Hartree
94	Br8 Ryd(4d)	0.000850908	0.830125031 Hartree
95	Br8 Cor(3d)	0.999998574	-2.604433988 Hartree
96	Br8 Ryd(4d)	0.000325424	0.624446657 Hartree
97	H9 Val(1s)	0.371456764	0.101316422 Hartree
98	H9 Ryd(2s)	0.000590866	0.615141501 Hartree
99	H10 Val(1s)	0.371456764	0.101316422 Hartree
100	H10 Ryd(2s)	0.000590866	0.615141501 Hartree
101	H11 Val(1s)	0.379762701	0.090302960 Hartree
102	H11 Ryd(2s)	0.000435130	0.658828032 Hartree
103	H12 Val(1s)	0.383937353	0.083160423 Hartree
104	H12 Ryd(2s)	0.000607223	0.655496240 Hartree
105	H13 Val(1s)	0.391208869	0.080032789 Hartree
106	H13 Ryd(2s)	0.001678550	0.660058612 Hartree

Natural Hybrid Orbitals

Display Range		- / 212
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999997247	-10.194291886 Hartree
2	CR(1)C2 s(100.00%)	0.999998080	-10.227364403 Hartree
3	CR(1)C3 s(100.00%)	0.999997247	-10.194291886 Hartree
4	CR(1)C7 s(100.00%)	0.999997147	-10.236485878 Hartree
5	CR(1)Br8 s(100.00%)	1.000000000	-475.282958186 Hartree
6	CR(2)Br8 s(100.00%)	0.999999975	-50.447263945 Hartree
7	CR(3)Br8 s(100.00%)	0.999957675	-27.486918545 Hartree
8	CR(4)Br8 s(0.00%)p1.00(100.00%)	0.999999905	-24.472598711 Hartree
9	CR(5)Br8 s(0.00%)p1.00(100.00%)	0.999993977	-38.380740052 Hartree
10	CR(6)Br8 s(0.00%)p1.00(100.00%)	0.999999988	-24.462312966 Hartree
11	CR(7)Br8 s(0.00%)p1.00(100.00%)	0.999997668	-38.375423687 Hartree
12	CR(8)Br8 s(0.00%)p1.00(100.00%)	0.999999992	-24.461749667 Hartree
13	CR(9)Br8 s(0.00%)p1.00(100.00%)	0.999998767	-38.375119678 Hartree
14	CR(10)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998269	-2.611312860 Hartree
15	CR(11)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998667	-2.610809564 Hartree
16	CR(12)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999999713	-2.601484269 Hartree
17	CR(13)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999996599	-2.611343151 Hartree
18	CR(14)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998574	-2.604433988 Hartree
19	LP(1)C2 s(2.28%)p42.79(97.70%)d0.01(0.02%)	0.768936610	-0.185069417 Hartree
20	LP(1)Br8 s(89.80%)p0.11(10.20%)d0.00(0.00%)	0.999292069	-0.680863952 Hartree
21	LP(2)Br8 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.997478650	-0.259161292 Hartree
22	LP(3)Br8 s(0.01%)p1.00(99.98%)d0.00(0.01%)	0.995680839	-0.259431384 Hartree
23	BD(1)C1(C2) 1s(28.92%)p2.46(71.03%)d0.00(0.06%)	0.493354694	-0.065755999 Hartree
24	BD(1)C2(C1) 2s(32.00%)p2.12(67.96%)d0.00(0.04%)	0.507141767	-0.079585521 Hartree
25	BD(1)C1(H11) 1s(24.31%)p3.11(75.61%)d0.00(0.08%)	0.618834154	-0.125490167 Hartree
26	BD(1)H11(C1) 11s(100.00%)	0.379762420	0.090584793 Hartree
27	BD(1)C1(H12) 1s(23.92%)p3.18(75.99%)d0.00(0.09%)	0.616308130	-0.126822019 Hartree
28	BD(1)H12(C1) 12s(100.00%)	0.383937375	0.083153187 Hartree
29	BD(1)C1(H13) 1s(22.85%)p3.37(77.06%)d0.00(0.09%)	0.616487172	-0.128988583 Hartree
30	BD(1)H13(C1) 13s(100.00%)	0.391217659	0.079279445 Hartree
31	BD(1)C2(C3) 2s(32.00%)p2.12(67.96%)d0.00(0.04%)	0.507141767	-0.079585521 Hartree
32	BD(1)C3(C2) 3s(28.92%)p2.46(71.03%)d0.00(0.06%)	0.493354694	-0.065755999 Hartree
33	BD(1)C2(C7) 2s(33.72%)p1.96(66.22%)d0.00(0.05%)	0.502520042	-0.064775689 Hartree
34	BD(1)C7(C2) 7s(35.52%)p1.81(64.40%)d0.00(0.08%)	0.500204344	-0.064038942 Hartree
35	BD(1)C3(H4) 3s(24.31%)p3.11(75.61%)d0.00(0.08%)	0.618834154	-0.125490167 Hartree
36	BD(1)H4(C3) 4s(100.00%)	0.379762420	0.090584793 Hartree
37	BD(1)C3(H5) 3s(22.85%)p3.37(77.06%)d0.00(0.09%)	0.616487172	-0.128988583 Hartree
38	BD(1)H5(C3) 5s(100.00%)	0.391217659	0.079279445 Hartree
39	BD(1)C3(H6) 3s(23.92%)p3.18(75.99%)d0.00(0.09%)	0.616308130	-0.126822019 Hartree
40	BD(1)H6(C3) 6s(100.00%)	0.383937375	0.083153187 Hartree
41	BD(1)C7(Br8) 7s(7.45%)p12.41(92.42%)d0.02(0.13%)	0.452012748	-0.171828087 Hartree
42	BD(1)Br8(C7) 8s(10.21%)p8.78(89.64%)d0.01(0.15%)	0.743481374	-0.269093066 Hartree
43	BD(1)C7(H9) 7s(28.55%)p2.50(71.35%)d0.00(0.10%)	0.628821942	-0.148609604 Hartree
44	BD(1)H9(C7) 9s(100.00%)	0.371453934	0.102539037 Hartree
45	BD(1)C7(H10) 7s(28.55%)p2.50(71.35%)d0.00(0.10%)	0.628821942	-0.148609604 Hartree
46	BD(1)H10(C7) 10s(100.00%)	0.371453934	0.102539037 Hartree
47	RY(1)C1 s(0.37%)p99.99(93.83%)d15.62(5.80%)	0.001502423	0.778852983 Hartree
48	RY(2)C1 s(2.51%)p23.81(59.78%)d15.02(37.71%)	0.000888032	1.223633282 Hartree
49	RY(3)C1 s(27.46%)p1.51(41.57%)d1.13(30.97%)	0.000159632	1.226117898 Hartree
50	RY(4)C1 s(18.08%)p3.66(66.13%)d0.87(15.79%)	0.000045126	1.109088504 Hartree
51	RY(5)C1 s(33.70%)p0.62(20.88%)d1.35(45.42%)	0.000016471	1.578897997 Hartree
52	RY(6)C1 s(12.75%)p0.86(11.00%)d5.98(76.25%)	0.000005264	1.814111602 Hartree
53	RY(7)C1 s(5.32%)p0.06(0.33%)d17.72(94.34%)	0.000001736	1.959237094 Hartree
54	RY(8)C1 s(2.01%)p1.39(2.80%)d47.32(95.19%)	0.000002190	1.877346097 Hartree
55	RY(9)C1 s(78.39%)p0.02(1.21%)d0.26(20.40%)	0.000000625	3.742768149 Hartree
56	RY(10)C1 s(19.41%)p0.14(2.78%)d4.01(77.81%)	0.000000188	2.205512728 Hartree
57	RY(1)C2 s(1.24%)p77.65(96.60%)d1.74(2.16%)	0.002289570	0.670228919 Hartree
58	RY(2)C2 s(0.00%)p1.00(89.88%)d0.11(10.12%)	0.001320755	1.072507934 Hartree
59	RY(3)C2 s(0.29%)p99.99(89.92%)d33.49(9.79%)	0.000866178	0.972737302 Hartree
60	RY(4)C2 s(56.94%)p0.05(2.70%)d0.71(40.36%)	0.000212611	1.532902135 Hartree
61	RY(5)C2 s(14.29%)p0.66(9.44%)d5.34(76.27%)	0.000167562	2.062382587 Hartree
62	RY(6)C2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000143697	1.863600574 Hartree
63	RY(7)C2 s(27.69%)p0.01(0.36%)d2.60(71.95%)	0.000132519	1.908880136 Hartree
64	RY(8)C2 s(0.00%)p1.00(10.11%)d8.89(89.89%)	0.000093405	2.115851296 Hartree
65	RY(9)C2 s(36.19%)p0.02(0.89%)d1.74(62.92%)	0.000036543	2.780414430 Hartree
66	RY(10)C2 s(63.34%)p0.00(0.20%)d0.58(36.46%)	0.000000767	3.127811847 Hartree
67	RY(1)C3 s(0.37%)p99.99(93.83%)d15.62(5.80%)	0.001502423	0.778852983 Hartree
68	RY(2)C3 s(2.51%)p23.81(59.78%)d15.02(37.71%)	0.000888032	1.223633282 Hartree
69	RY(3)C3 s(27.46%)p1.51(41.57%)d1.13(30.97%)	0.000159632	1.226117898 Hartree
70	RY(4)C3 s(18.08%)p3.66(66.13%)d0.87(15.79%)	0.000045126	1.109088504 Hartree
71	RY(5)C3 s(33.70%)p0.62(20.88%)d1.35(45.42%)	0.000016471	1.578897996 Hartree
72	RY(6)C3 s(12.75%)p0.86(11.00%)d5.98(76.25%)	0.000005264	1.814111602 Hartree
73	RY(7)C3 s(5.32%)p0.06(0.33%)d17.72(94.34%)	0.000001736	1.959237092 Hartree
74	RY(8)C3 s(2.01%)p1.39(2.80%)d47.32(95.19%)	0.000002190	1.877346097 Hartree
75	RY(9)C3 s(78.39%)p0.02(1.21%)d0.26(20.40%)	0.000000625	3.742768143 Hartree
76	RY(10)C3 s(19.41%)p0.14(2.78%)d4.01(77.81%)	0.000000188	2.205512736 Hartree
77	RY(1)H4 s(100.00%)	0.000435411	0.658546198 Hartree
78	RY(1)H5 s(100.00%)	0.001669760	0.660811956 Hartree
79	RY(1)H6 s(100.00%)	0.000607201	0.655503475 Hartree
80	RY(1)C7 s(0.00%)p1.00(94.32%)d0.06(5.68%)	0.002190553	0.867579285 Hartree
81	RY(2)C7 s(3.69%)p6.18(22.80%)d19.91(73.50%)	0.001865432	1.629887149 Hartree
82	RY(3)C7 s(5.22%)p16.36(85.46%)d1.78(9.31%)	0.001147893	0.665401720 Hartree
83	RY(4)C7 s(20.88%)p2.60(54.29%)d1.19(24.84%)	0.000316018	1.174796751 Hartree
84	RY(5)C7 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000155601	2.019818596 Hartree
85	RY(6)C7 s(11.60%)p0.46(5.31%)d7.17(83.09%)	0.000018998	2.212961456 Hartree
86	RY(7)C7 s(8.73%)p1.01(8.80%)d9.45(82.47%)	0.000012321	1.773541362 Hartree
87	RY(8)C7 s(0.00%)p1.00(5.67%)d16.62(94.33%)	0.000008330	1.904424202 Hartree
88	RY(9)C7 s(85.15%)p0.00(0.28%)d0.17(14.57%)	0.000001311	3.921637489 Hartree
89	RY(10)C7 s(64.67%)p0.36(23.41%)d0.18(11.92%)	0.000002192	1.208251620 Hartree
90	RY(1)Br8 s(17.75%)p3.09(54.90%)d1.54(27.35%)	0.002351680	0.518400577 Hartree
91	RY(2)Br8 s(0.00%)p1.00(27.75%)d2.60(72.25%)	0.000318302	0.576485286 Hartree
92	RY(3)Br8 s(0.95%)p28.48(26.93%)d76.25(72.12%)	0.000263058	0.552283894 Hartree
93	RY(4)Br8 s(29.43%)p1.38(40.62%)d1.02(29.95%)	0.000014775	0.619742220 Hartree
94	RY(5)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000014123	0.519289068 Hartree
95	RY(6)Br8 s(42.26%)p0.41(17.42%)d0.95(40.32%)	0.000010668	2.722903573 Hartree
96	RY(7)Br8 s(0.00%)p1.00(72.26%)d0.38(27.74%)	0.000007609	0.661114406 Hartree
97	RY(8)Br8 s(46.89%)p0.58(27.41%)d0.55(25.71%)	0.000004244	3.232919843 Hartree
98	RY(9)Br8 s(40.36%)p0.04(1.75%)d1.43(57.89%)	0.000001938	3.136791199 Hartree
99	RY(10)Br8 s(96.66%)p0.02(1.61%)d0.02(1.73%)	0.000000174	32.211105330 Hartree
100	RY(11)Br8 s(99.84%)p0.00(0.09%)d0.00(0.07%)	0.000000026	38.741772825 Hartree
101	RY(12)Br8 s(25.87%)p1.14(29.43%)d1.73(44.70%)	0.000000974	5.078258529 Hartree
102	RY(1)H9 s(100.00%)	0.000593696	0.613918886 Hartree
103	RY(1)H10 s(100.00%)	0.000593696	0.613918886 Hartree
104	RY(1)H11 s(100.00%)	0.000435411	0.658546198 Hartree
105	RY(1)H12 s(100.00%)	0.000607201	0.655503475 Hartree
106	RY(1)H13 s(100.00%)	0.001669760	0.660811956 Hartree
107	CR(1)C1 s(100.00%)	0.999997236	-10.194936246 Hartree
108	CR(1)C2 s(100.00%)	0.999997671	-10.216491007 Hartree
109	CR(1)C3 s(100.00%)	0.999997236	-10.194936246 Hartree
110	CR(1)C7 s(100.00%)	0.999997166	-10.237137015 Hartree
111	CR(1)Br8 s(100.00%)	1.000000000	-475.282194653 Hartree
112	CR(2)Br8 s(100.00%)	0.999999978	-50.446253468 Hartree
113	CR(3)Br8 s(100.00%)	0.999953596	-27.486140037 Hartree
114	CR(4)Br8 s(0.00%)p1.00(100.00%)	0.999999928	-24.470232031 Hartree
115	CR(5)Br8 s(0.00%)p1.00(100.00%)	0.999993845	-38.378354178 Hartree
116	CR(6)Br8 s(0.00%)p1.00(100.00%)	0.999999981	-24.461615442 Hartree
117	CR(7)Br8 s(0.00%)p1.00(100.00%)	0.999997596	-38.374801928 Hartree
118	CR(8)Br8 s(0.00%)p1.00(100.00%)	0.999999985	-24.461198663 Hartree
119	CR(9)Br8 s(0.00%)p1.00(100.00%)	0.999998750	-38.374664836 Hartree
120	CR(10)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998641	-2.609422880 Hartree
121	CR(11)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999999042	-2.609025392 Hartree
122	CR(12)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999999618	-2.600950095 Hartree
123	CR(13)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999997470	-2.609471028 Hartree
124	CR(14)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998696	-2.603526080 Hartree
125	LP(1)C2 s(2.28%)p42.79(97.70%)d0.01(0.02%)	0.998893500	-0.635903516 Hartree
126	LP(1)Br8 s(89.80%)p0.11(10.20%)d0.00(0.00%)	0.997482969	-0.254725451 Hartree
127	LP(2)Br8 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.986046112	-0.306258504 Hartree
128	LP(3)Br8 s(0.01%)p1.00(99.98%)d0.00(0.01%)	0.512028912	-0.071416845 Hartree
129	BD(1)C1(C2) 1s(28.92%)p2.46(71.03%)d0.00(0.06%)	0.488469483	-0.048313223 Hartree
130	BD(1)C2(C1) 2s(32.00%)p2.12(67.96%)d0.00(0.04%)	0.620556093	-0.126194413 Hartree
131	BD(1)C1(H11) 1s(24.31%)p3.11(75.61%)d0.00(0.08%)	0.375140756	0.092600403 Hartree
132	BD(1)H11(C1) 11s(100.00%)	0.620036034	-0.127612787 Hartree
133	BD(1)C1(H12) 1s(23.92%)p3.18(75.99%)d0.00(0.09%)	0.370263935	0.089750958 Hartree
134	BD(1)H12(C1) 12s(100.00%)	0.625261899	-0.131400320 Hartree
135	BD(1)C1(H13) 1s(22.85%)p3.37(77.06%)d0.00(0.09%)	0.349048631	0.101287840 Hartree
136	BD(1)H13(C1) 13s(100.00%)	0.488469483	-0.048313223 Hartree
137	BD(1)C2(C3) 2s(32.00%)p2.12(67.96%)d0.00(0.04%)	0.512028912	-0.071416845 Hartree
138	BD(1)C3(C2) 3s(28.92%)p2.46(71.03%)d0.00(0.06%)	0.486827892	-0.029628919 Hartree
139	BD(1)C2(C7) 2s(33.72%)p1.96(66.22%)d0.00(0.05%)	0.516040807	-0.064273305 Hartree
140	BD(1)C7(C2) 7s(35.52%)p1.81(64.40%)d0.00(0.08%)	0.620556093	-0.126194413 Hartree
141	BD(1)C3(H4) 3s(24.31%)p3.11(75.61%)d0.00(0.08%)	0.375140756	0.092600403 Hartree
142	BD(1)H4(C3) 4s(100.00%)	0.625261899	-0.131400320 Hartree
143	BD(1)C3(H5) 3s(22.85%)p3.37(77.06%)d0.00(0.09%)	0.349048631	0.101287840 Hartree
144	BD(1)H5(C3) 5s(100.00%)	0.620036034	-0.127612787 Hartree
145	BD(1)C3(H6) 3s(23.92%)p3.18(75.99%)d0.00(0.09%)	0.370263935	0.089750958 Hartree
146	BD(1)H6(C3) 6s(100.00%)	0.483413324	-0.185933201 Hartree
147	BD(1)C7(Br8) 7s(7.45%)p12.41(92.42%)d0.02(0.13%)	0.462756384	-0.206843526 Hartree
148	BD(1)Br8(C7) 8s(10.21%)p8.78(89.64%)d0.01(0.15%)	0.630399551	-0.148064255 Hartree
149	BD(1)C7(H9) 7s(28.55%)p2.50(71.35%)d0.00(0.10%)	0.365787211	0.104736067 Hartree
150	BD(1)H9(C7) 9s(100.00%)	0.630399551	-0.148064255 Hartree
151	BD(1)C7(H10) 7s(28.55%)p2.50(71.35%)d0.00(0.10%)	0.365787211	0.104736067 Hartree
152	BD(1)H10(C7) 10s(100.00%)	0.139941124	-0.032646815 Hartree
153	RY(1)C1 s(0.37%)p99.99(93.83%)d15.62(5.80%)	0.001409289	0.789865635 Hartree
154	RY(2)C1 s(2.51%)p23.81(59.78%)d15.02(37.71%)	0.000276585	0.876494251 Hartree
155	RY(3)C1 s(27.46%)p1.51(41.57%)d1.13(30.97%)	0.000052875	0.735799679 Hartree
156	RY(4)C1 s(18.08%)p3.66(66.13%)d0.87(15.79%)	0.000041471	1.831826408 Hartree
157	RY(5)C1 s(33.70%)p0.62(20.88%)d1.35(45.42%)	0.000011358	1.568272309 Hartree
158	RY(6)C1 s(12.75%)p0.86(11.00%)d5.98(76.25%)	0.000004721	1.826702509 Hartree
159	RY(7)C1 s(5.32%)p0.06(0.33%)d17.72(94.34%)	0.000002219	1.846404140 Hartree
160	RY(8)C1 s(2.01%)p1.39(2.80%)d47.32(95.19%)	0.000000286	2.023164892 Hartree
161	RY(9)C1 s(78.39%)p0.02(1.21%)d0.26(20.40%)	0.000000195	2.900013146 Hartree
162	RY(10)C1 s(19.41%)p0.14(2.78%)d4.01(77.81%)	0.000001032	3.117694705 Hartree
163	RY(1)C2 s(1.24%)p77.65(96.60%)d1.74(2.16%)	0.001345912	1.063980425 Hartree
164	RY(2)C2 s(0.00%)p1.00(89.88%)d0.11(10.12%)	0.000905377	0.913639195 Hartree
165	RY(3)C2 s(0.29%)p99.99(89.92%)d33.49(9.79%)	0.000657386	0.845169267 Hartree
166	RY(4)C2 s(56.94%)p0.05(2.70%)d0.71(40.36%)	0.000179007	2.109217312 Hartree
167	RY(5)C2 s(14.29%)p0.66(9.44%)d5.34(76.27%)	0.000138786	1.616004375 Hartree
168	RY(6)C2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000121982	1.915931809 Hartree
169	RY(7)C2 s(27.69%)p0.01(0.36%)d2.60(71.95%)	0.000100868	2.316374976 Hartree
170	RY(8)C2 s(0.00%)p1.00(10.11%)d8.89(89.89%)	0.000098614	2.140570107 Hartree
171	RY(9)C2 s(36.19%)p0.02(0.89%)d1.74(62.92%)	0.000005680	2.469473643 Hartree
172	RY(10)C2 s(63.34%)p0.00(0.20%)d0.58(36.46%)	0.000000406	3.002536328 Hartree
173	RY(1)C3 s(0.37%)p99.99(93.83%)d15.62(5.80%)	0.001409289	0.789865635 Hartree
174	RY(2)C3 s(2.51%)p23.81(59.78%)d15.02(37.71%)	0.000276585	0.876494251 Hartree
175	RY(3)C3 s(27.46%)p1.51(41.57%)d1.13(30.97%)	0.000052875	0.735799679 Hartree
176	RY(4)C3 s(18.08%)p3.66(66.13%)d0.87(15.79%)	0.000041471	1.831826408 Hartree
177	RY(5)C3 s(33.70%)p0.62(20.88%)d1.35(45.42%)	0.000011358	1.568272309 Hartree
178	RY(6)C3 s(12.75%)p0.86(11.00%)d5.98(76.25%)	0.000004721	1.826702509 Hartree
179	RY(7)C3 s(5.32%)p0.06(0.33%)d17.72(94.34%)	0.000002219	1.846404140 Hartree
180	RY(8)C3 s(2.01%)p1.39(2.80%)d47.32(95.19%)	0.000000286	2.023164893 Hartree
181	RY(9)C3 s(78.39%)p0.02(1.21%)d0.26(20.40%)	0.000000195	2.900013143 Hartree
182	RY(10)C3 s(19.41%)p0.14(2.78%)d4.01(77.81%)	0.000001032	3.117694707 Hartree
183	RY(1)H4 s(100.00%)	0.000384546	0.658782177 Hartree
184	RY(1)H5 s(100.00%)	0.000272785	0.659611742 Hartree
185	RY(1)H6 s(100.00%)	0.000309495	0.655838063 Hartree
186	RY(1)C7 s(0.00%)p1.00(94.32%)d0.06(5.68%)	0.002077752	0.872977365 Hartree
187	RY(2)C7 s(3.69%)p6.18(22.80%)d19.91(73.50%)	0.001198015	0.691413893 Hartree
188	RY(3)C7 s(5.22%)p16.36(85.46%)d1.78(9.31%)	0.000348130	0.870479763 Hartree
189	RY(4)C7 s(20.88%)p2.60(54.29%)d1.19(24.84%)	0.000160828	2.022944005 Hartree
190	RY(5)C7 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000056398	1.735271769 Hartree
191	RY(6)C7 s(11.60%)p0.46(5.31%)d7.17(83.09%)	0.000015603	2.486779076 Hartree
192	RY(7)C7 s(8.73%)p1.01(8.80%)d9.45(82.47%)	0.000008402	1.894093983 Hartree
193	RY(8)C7 s(0.00%)p1.00(5.67%)d16.62(94.33%)	0.000005231	1.576315523 Hartree
194	RY(9)C7 s(85.15%)p0.00(0.28%)d0.17(14.57%)	0.000002264	2.697077812 Hartree
195	RY(10)C7 s(64.67%)p0.36(23.41%)d0.18(11.92%)	0.000000503	2.528323967 Hartree
196	RY(1)Br8 s(17.75%)p3.09(54.90%)d1.54(27.35%)	0.000312477	0.585355771 Hartree
197	RY(2)Br8 s(0.00%)p1.00(27.75%)d2.60(72.25%)	0.000277412	0.564703361 Hartree
198	RY(3)Br8 s(0.95%)p28.48(26.93%)d76.25(72.12%)	0.000104603	0.533463068 Hartree
199	RY(4)Br8 s(29.43%)p1.38(40.62%)d1.02(29.95%)	0.000017853	0.627527801 Hartree
200	RY(5)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000014414	0.520400761 Hartree
201	RY(6)Br8 s(42.26%)p0.41(17.42%)d0.95(40.32%)	0.000009311	0.667099762 Hartree
202	RY(7)Br8 s(0.00%)p1.00(72.26%)d0.38(27.74%)	0.000009342	3.709902926 Hartree
203	RY(8)Br8 s(46.89%)p0.58(27.41%)d0.55(25.71%)	0.000002579	1.998997193 Hartree
204	RY(9)Br8 s(40.36%)p0.04(1.75%)d1.43(57.89%)	0.000000544	16.233156470 Hartree
205	RY(10)Br8 s(96.66%)p0.02(1.61%)d0.02(1.73%)	0.000001264	0.829767010 Hartree
206	RY(11)Br8 s(99.84%)p0.00(0.09%)d0.00(0.07%)	0.000000188	13.795644166 Hartree
207	RY(12)Br8 s(25.87%)p1.14(29.43%)d1.73(44.70%)	0.000000048	48.568405213 Hartree
208	RY(1)H9 s(100.00%)	0.000487776	0.614252320 Hartree
209	RY(1)H10 s(100.00%)	0.000487776	0.614252320 Hartree
210	RY(1)H11 s(100.00%)	0.000384546	0.658782177 Hartree
211	RY(1)H12 s(100.00%)	0.000309495	0.655838063 Hartree
212	RY(1)H13 s(100.00%)	0.000272785	0.659611742 Hartree

Natural Bond Orbitals

Display Range		- / 212
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	213	0.999997247	-10.194291886 Hartree
2	CR(1)C2	214	0.999998080	-10.227364403 Hartree
3	CR(1)C3	215	0.999997247	-10.194291886 Hartree
4	CR(1)C7	216	0.999997147	-10.236485878 Hartree
5	CR(1)Br8	217	1.000000000	-475.282958186 Hartree
6	CR(2)Br8	218	0.999999975	-50.447263945 Hartree
7	CR(3)Br8	219	0.999957675	-27.486918545 Hartree
8	CR(4)Br8	220	0.999999905	-24.472598711 Hartree
9	CR(5)Br8	221	0.999993977	-38.380740052 Hartree
10	CR(6)Br8	222	0.999999988	-24.462312966 Hartree
11	CR(7)Br8	223	0.999997668	-38.375423687 Hartree
12	CR(8)Br8	224	0.999999992	-24.461749667 Hartree
13	CR(9)Br8	225	0.999998767	-38.375119678 Hartree
14	CR(10)Br8	226	0.999998269	-2.611312860 Hartree
15	CR(11)Br8	227	0.999998667	-2.610809564 Hartree
16	CR(12)Br8	228	0.999999713	-2.601484269 Hartree
17	CR(13)Br8	229	0.999996599	-2.611343151 Hartree
18	CR(14)Br8	230	0.999998574	-2.604433988 Hartree
19	LP(1)C2	231	0.768936610	-0.185069417 Hartree
20	LP(1)Br8	232	0.999292069	-0.680863952 Hartree
21	LP(2)Br8	233	0.997478650	-0.259161292 Hartree
22	LP(3)Br8	234	0.995680839	-0.259431384 Hartree
23	BD(1)C1-C2	235, 236	0.993065239	-0.558225354 Hartree
24	BD(1)C1-H11	237, 238	0.995124658	-0.479350481 Hartree
25	BD(1)C1-H12	239, 240	0.994445476	-0.479892280 Hartree
26	BD(1)C1-H13	241, 242	0.994161584	-0.475820156 Hartree
27	BD(1)C2-C3	243, 244	0.993065239	-0.558225354 Hartree
28	BD(1)C2-C7	245, 246	0.994181284	-0.612262892 Hartree
29	BD(1)C3-H4	247, 248	0.995124658	-0.479350481 Hartree
30	BD(1)C3-H5	249, 250	0.994161584	-0.475820156 Hartree
31	BD(1)C3-H6	251, 252	0.994445476	-0.479892280 Hartree
32	BD(1)C7-Br8	253, 254	0.997307256	-0.423676205 Hartree
33	BD(1)C7-H9	255, 256	0.994027642	-0.509220077 Hartree
34	BD(1)C7-H10	257, 258	0.994027642	-0.509220077 Hartree
35	BD*(1)C1-C2		0.007431223	0.412883834 Hartree
36	BD*(1)C1-H11		0.003471916	0.444445108 Hartree
37	BD*(1)C1-H12		0.005800028	0.436223449 Hartree
38	BD*(1)C1-H13		0.013543247	0.426111017 Hartree
39	BD*(1)C2-C3		0.007431223	0.412883834 Hartree
40	BD*(1)C2-C7		0.008543102	0.483448260 Hartree
41	BD*(1)C3-H4		0.003471916	0.444445108 Hartree
42	BD*(1)C3-H5		0.013543247	0.426111017 Hartree
43	BD*(1)C3-H6		0.005800028	0.436223449 Hartree
44	BD*(1)C7-Br8		0.198186865	-0.017244948 Hartree
45	BD*(1)C7-H9		0.006248234	0.463149510 Hartree
46	BD*(1)C7-H10		0.006248234	0.463149510 Hartree
47	RY(1)C1	259	0.001502423	0.778852983 Hartree
48	RY(2)C1	260	0.000888032	1.223633282 Hartree
49	RY(3)C1	261	0.000159632	1.226117898 Hartree
50	RY(4)C1	262	0.000045126	1.109088504 Hartree
51	RY(5)C1	263	0.000016471	1.578897997 Hartree
52	RY(6)C1	264	0.000005264	1.814111602 Hartree
53	RY(7)C1	265	0.000001736	1.959237094 Hartree
54	RY(8)C1	266	0.000002190	1.877346097 Hartree
55	RY(9)C1	267	0.000000625	3.742768149 Hartree
56	RY(10)C1	268	0.000000188	2.205512728 Hartree
57	RY(1)C2	269	0.002289570	0.670228919 Hartree
58	RY(2)C2	270	0.001320755	1.072507934 Hartree
59	RY(3)C2	271	0.000866178	0.972737302 Hartree
60	RY(4)C2	272	0.000212611	1.532902135 Hartree
61	RY(5)C2	273	0.000167562	2.062382587 Hartree
62	RY(6)C2	274	0.000143697	1.863600574 Hartree
63	RY(7)C2	275	0.000132519	1.908880136 Hartree
64	RY(8)C2	276	0.000093405	2.115851296 Hartree
65	RY(9)C2	277	0.000036543	2.780414430 Hartree
66	RY(10)C2	278	0.000000767	3.127811847 Hartree
67	RY(1)C3	279	0.001502423	0.778852983 Hartree
68	RY(2)C3	280	0.000888032	1.223633282 Hartree
69	RY(3)C3	281	0.000159632	1.226117898 Hartree
70	RY(4)C3	282	0.000045126	1.109088504 Hartree
71	RY(5)C3	283	0.000016471	1.578897996 Hartree
72	RY(6)C3	284	0.000005264	1.814111602 Hartree
73	RY(7)C3	285	0.000001736	1.959237092 Hartree
74	RY(8)C3	286	0.000002190	1.877346097 Hartree
75	RY(9)C3	287	0.000000625	3.742768143 Hartree
76	RY(10)C3	288	0.000000188	2.205512736 Hartree
77	RY(1)H4	289	0.000435411	0.658546198 Hartree
78	RY(1)H5	290	0.001669760	0.660811956 Hartree
79	RY(1)H6	291	0.000607201	0.655503475 Hartree
80	RY(1)C7	292	0.002190553	0.867579285 Hartree
81	RY(2)C7	293	0.001865432	1.629887149 Hartree
82	RY(3)C7	294	0.001147893	0.665401720 Hartree
83	RY(4)C7	295	0.000316018	1.174796751 Hartree
84	RY(5)C7	296	0.000155601	2.019818596 Hartree
85	RY(6)C7	297	0.000018998	2.212961456 Hartree
86	RY(7)C7	298	0.000012321	1.773541362 Hartree
87	RY(8)C7	299	0.000008330	1.904424202 Hartree
88	RY(9)C7	300	0.000001311	3.921637489 Hartree
89	RY(10)C7	301	0.000002192	1.208251620 Hartree
90	RY(1)Br8	302	0.002351680	0.518400577 Hartree
91	RY(2)Br8	303	0.000318302	0.576485286 Hartree
92	RY(3)Br8	304	0.000263058	0.552283894 Hartree
93	RY(4)Br8	305	0.000014775	0.619742220 Hartree
94	RY(5)Br8	306	0.000014123	0.519289068 Hartree
95	RY(6)Br8	307	0.000010668	2.722903573 Hartree
96	RY(7)Br8	308	0.000007609	0.661114406 Hartree
97	RY(8)Br8	309	0.000004244	3.232919843 Hartree
98	RY(9)Br8	310	0.000001938	3.136791199 Hartree
99	RY(10)Br8	311	0.000000174	32.211105330 Hartree
100	RY(11)Br8	312	0.000000026	38.741772825 Hartree
101	RY(12)Br8	313	0.000000974	5.078258529 Hartree
102	RY(1)H9	314	0.000593696	0.613918886 Hartree
103	RY(1)H10	315	0.000593696	0.613918886 Hartree
104	RY(1)H11	316	0.000435411	0.658546198 Hartree
105	RY(1)H12	317	0.000607201	0.655503475 Hartree
106	RY(1)H13	318	0.001669760	0.660811956 Hartree
107	CR(1)C1	319	0.999997236	-10.194936246 Hartree
108	CR(1)C2	320	0.999997671	-10.216491007 Hartree
109	CR(1)C3	321	0.999997236	-10.194936246 Hartree
110	CR(1)C7	322	0.999997166	-10.237137015 Hartree
111	CR(1)Br8	323	1.000000000	-475.282194653 Hartree
112	CR(2)Br8	324	0.999999978	-50.446253468 Hartree
113	CR(3)Br8	325	0.999953596	-27.486140037 Hartree
114	CR(4)Br8	326	0.999999928	-24.470232031 Hartree
115	CR(5)Br8	327	0.999993845	-38.378354178 Hartree
116	CR(6)Br8	328	0.999999981	-24.461615442 Hartree
117	CR(7)Br8	329	0.999997596	-38.374801928 Hartree
118	CR(8)Br8	330	0.999999985	-24.461198663 Hartree
119	CR(9)Br8	331	0.999998750	-38.374664836 Hartree
120	CR(10)Br8	332	0.999998641	-2.609422880 Hartree
121	CR(11)Br8	333	0.999999042	-2.609025392 Hartree
122	CR(12)Br8	334	0.999999618	-2.600950095 Hartree
123	CR(13)Br8	335	0.999997470	-2.609471028 Hartree
124	CR(14)Br8	336	0.999998696	-2.603526080 Hartree
125	LP(1)C2	337	0.998893500	-0.635903516 Hartree
126	LP(1)Br8	338	0.997482969	-0.254725451 Hartree
127	LP(2)Br8	339	0.986046112	-0.306258504 Hartree
128	LP(3)Br8	340	0.992934212	-0.547347459 Hartree
129	BD(1)C1-C2	341, 342	0.993244643	-0.478431714 Hartree
130	BD(1)C1-H11	343, 344	0.988202172	-0.477068825 Hartree
131	BD(1)C1-H12	345, 346	0.972945675	-0.469127165 Hartree
132	BD(1)C1-H13	347, 348	0.992934212	-0.547347459 Hartree
133	BD(1)C2-C3	349, 350	0.994392162	-0.596607939 Hartree
134	BD(1)C2-C7	351, 352	0.993244643	-0.478431714 Hartree
135	BD(1)C3-H4	353, 354	0.972945675	-0.469127165 Hartree
136	BD(1)C3-H5	355, 356	0.988202172	-0.477068825 Hartree
137	BD(1)C3-H6	357, 358	0.943797815	-0.395541887 Hartree
138	BD(1)C7-Br8	359, 360	0.992240427	-0.506874964 Hartree
139	BD(1)C7-H9	361, 362	0.992240427	-0.506874964 Hartree
140	BD(1)C7-H10	363, 364	0.139941124	-0.032646815 Hartree
141	BD*(1)C1-C2		0.007564183	0.427617391 Hartree
142	BD*(1)C1-H11		0.002452206	0.444837703 Hartree
143	BD*(1)C1-H12		0.002097797	0.439206995 Hartree
144	BD*(1)C1-H13		0.001364855	0.439014685 Hartree
145	BD*(1)C2-C3		0.007564183	0.427617391 Hartree
146	BD*(1)C2-C7		0.008476537	0.502705715 Hartree
147	BD*(1)C3-H4		0.002452206	0.444837703 Hartree
148	BD*(1)C3-H5		0.001364855	0.439014685 Hartree
149	BD*(1)C3-H6		0.002097797	0.439206995 Hartree
150	BD*(1)C7-Br8		0.002371892	0.002765160 Hartree
151	BD*(1)C7-H9		0.003946334	0.463546776 Hartree
152	BD*(1)C7-H10		0.003946334	0.463546776 Hartree
153	RY(1)C1	365	0.001409289	0.789865635 Hartree
154	RY(2)C1	366	0.000276585	0.876494251 Hartree
155	RY(3)C1	367	0.000052875	0.735799679 Hartree
156	RY(4)C1	368	0.000041471	1.831826408 Hartree
157	RY(5)C1	369	0.000011358	1.568272309 Hartree
158	RY(6)C1	370	0.000004721	1.826702509 Hartree
159	RY(7)C1	371	0.000002219	1.846404140 Hartree
160	RY(8)C1	372	0.000000286	2.023164892 Hartree
161	RY(9)C1	373	0.000000195	2.900013146 Hartree
162	RY(10)C1	374	0.000001032	3.117694705 Hartree
163	RY(1)C2	375	0.001345912	1.063980425 Hartree
164	RY(2)C2	376	0.000905377	0.913639195 Hartree
165	RY(3)C2	377	0.000657386	0.845169267 Hartree
166	RY(4)C2	378	0.000179007	2.109217312 Hartree
167	RY(5)C2	379	0.000138786	1.616004375 Hartree
168	RY(6)C2	380	0.000121982	1.915931809 Hartree
169	RY(7)C2	381	0.000100868	2.316374976 Hartree
170	RY(8)C2	382	0.000098614	2.140570107 Hartree
171	RY(9)C2	383	0.000005680	2.469473643 Hartree
172	RY(10)C2	384	0.000000406	3.002536328 Hartree
173	RY(1)C3	385	0.001409289	0.789865635 Hartree
174	RY(2)C3	386	0.000276585	0.876494251 Hartree
175	RY(3)C3	387	0.000052875	0.735799679 Hartree
176	RY(4)C3	388	0.000041471	1.831826408 Hartree
177	RY(5)C3	389	0.000011358	1.568272309 Hartree
178	RY(6)C3	390	0.000004721	1.826702509 Hartree
179	RY(7)C3	391	0.000002219	1.846404140 Hartree
180	RY(8)C3	392	0.000000286	2.023164893 Hartree
181	RY(9)C3	393	0.000000195	2.900013143 Hartree
182	RY(10)C3	394	0.000001032	3.117694707 Hartree
183	RY(1)H4	395	0.000384546	0.658782177 Hartree
184	RY(1)H5	396	0.000272785	0.659611742 Hartree
185	RY(1)H6	397	0.000309495	0.655838063 Hartree
186	RY(1)C7	398	0.002077752	0.872977365 Hartree
187	RY(2)C7	399	0.001198015	0.691413893 Hartree
188	RY(3)C7	400	0.000348130	0.870479763 Hartree
189	RY(4)C7	401	0.000160828	2.022944005 Hartree
190	RY(5)C7	402	0.000056398	1.735271769 Hartree
191	RY(6)C7	403	0.000015603	2.486779076 Hartree
192	RY(7)C7	404	0.000008402	1.894093983 Hartree
193	RY(8)C7	405	0.000005231	1.576315523 Hartree
194	RY(9)C7	406	0.000002264	2.697077812 Hartree
195	RY(10)C7	407	0.000000503	2.528323967 Hartree
196	RY(1)Br8	408	0.000312477	0.585355771 Hartree
197	RY(2)Br8	409	0.000277412	0.564703361 Hartree
198	RY(3)Br8	410	0.000104603	0.533463068 Hartree
199	RY(4)Br8	411	0.000017853	0.627527801 Hartree
200	RY(5)Br8	412	0.000014414	0.520400761 Hartree
201	RY(6)Br8	413	0.000009311	0.667099762 Hartree
202	RY(7)Br8	414	0.000009342	3.709902926 Hartree
203	RY(8)Br8	415	0.000002579	1.998997193 Hartree
204	RY(9)Br8	416	0.000000544	16.233156470 Hartree
205	RY(10)Br8	417	0.000001264	0.829767010 Hartree
206	RY(11)Br8	418	0.000000188	13.795644166 Hartree
207	RY(12)Br8	419	0.000000048	48.568405213 Hartree
208	RY(1)H9	420	0.000487776	0.614252320 Hartree
209	RY(1)H10	421	0.000487776	0.614252320 Hartree
210	RY(1)H11	422	0.000384546	0.658782177 Hartree
211	RY(1)H12	423	0.000309495	0.655838063 Hartree
212	RY(1)H13	424	0.000272785	0.659611742 Hartree

Quote

MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985

WebMO Job Summary

510000: C4H8Br tertiary radical Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote