WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₄Br₃N
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-8000.91708293 Hartree
Dipole Moment	2.2139 Debye
Server	default (2750765)
CPU time	57 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.3666499	0.01223012421
b	0.3423797	0.01142055748
c	0.1770497	0.00590574230

Molecular Orbitals

Display Range		- / 203
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-482.92826 Hartree
2	A1	2	-482.92826 Hartree
3	A1	2	-482.91469 Hartree
4	B2	2	-61.88967 Hartree
5	A1	2	-61.88966 Hartree
6	A1	2	-61.87637 Hartree
7	A1	2	-56.41092 Hartree
8	B2	2	-56.41076 Hartree
9	B2	2	-56.40689 Hartree
10	A1	2	-56.40679 Hartree
11	A2	2	-56.40654 Hartree
12	B1	2	-56.40654 Hartree
13	A1	2	-56.39779 Hartree
14	B2	2	-56.39361 Hartree
15	B1	2	-56.39346 Hartree
16	A1	2	-14.36421 Hartree
17	A1	2	-10.26950 Hartree
18	B2	2	-10.25913 Hartree
19	A1	2	-10.25912 Hartree
20	A1	2	-10.25123 Hartree
21	B2	2	-10.21974 Hartree
22	A1	2	-10.21974 Hartree
23	B2	2	-8.60060 Hartree
24	A1	2	-8.60060 Hartree
25	A1	2	-8.58775 Hartree
26	A1	2	-6.55441 Hartree
27	B2	2	-6.55440 Hartree
28	A1	2	-6.54191 Hartree
29	B2	2	-6.54177 Hartree
30	A1	2	-6.54177 Hartree
31	A2	2	-6.54149 Hartree
32	B1	2	-6.54149 Hartree
33	B1	2	-6.52875 Hartree
34	B2	2	-6.52870 Hartree
35	B2	2	-2.67011 Hartree
36	A1	2	-2.67011 Hartree
37	A1	2	-2.66654 Hartree
38	B2	2	-2.66654 Hartree
39	A2	2	-2.66629 Hartree
40	B1	2	-2.66629 Hartree
41	A1	2	-2.65758 Hartree
42	A1	2	-2.65624 Hartree
43	B2	2	-2.65624 Hartree
44	B1	2	-2.65623 Hartree
45	A2	2	-2.65623 Hartree
46	B1	2	-2.65377 Hartree
47	B2	2	-2.65376 Hartree
48	A1	2	-2.64325 Hartree
49	A2	2	-2.64325 Hartree
50	A1	2	-0.95426 Hartree
51	A1	2	-0.88293 Hartree
52	B2	2	-0.83421 Hartree
53	A1	2	-0.81730 Hartree
54	A1	2	-0.77326 Hartree
55	B2	2	-0.73599 Hartree
56	A1	2	-0.72361 Hartree
57	B2	2	-0.62388 Hartree
58	A1	2	-0.60833 Hartree
59	A1	2	-0.55087 Hartree
60	B2	2	-0.55033 Hartree
61	B2	2	-0.47365 Hartree
62	A1	2	-0.47006 Hartree
63	A1	2	-0.44669 Hartree
64	B2	2	-0.43563 Hartree
65	B1	2	-0.42887 Hartree
66	A1	2	-0.38290 Hartree
67	B2	2	-0.37226 Hartree
68	B1	2	-0.35762 Hartree
69	A2	2	-0.34426 Hartree
70	B1	2	-0.31248 Hartree
71	A1	2	-0.30909 Hartree
72	B2	2	-0.30274 Hartree
73	B2	2	-0.28995 Hartree
74	B1	2	-0.28492 Hartree
75	A2	2	-0.25392 Hartree
76	B1	2	-0.21353 Hartree
77	A1	0	-0.03657 Hartree
78	A2	0	-0.02910 Hartree
79	B1	0	-0.00840 Hartree
80	B2	0	0.01741 Hartree
81	A1	0	0.02293 Hartree
82	A1	0	0.08084 Hartree
83	B2	0	0.12649 Hartree
84	B1	0	0.13260 Hartree
85	A1	0	0.13879 Hartree
86	B2	0	0.16893 Hartree
87	A1	0	0.21258 Hartree
88	B2	0	0.23398 Hartree
89	A1	0	0.24526 Hartree
90	B2	0	0.26354 Hartree
91	A1	0	0.27645 Hartree
92	A1	0	0.28363 Hartree
93	B2	0	0.31778 Hartree
94	A1	0	0.33086 Hartree
95	B2	0	0.36284 Hartree
96	B2	0	0.40041 Hartree
97	A1	0	0.40468 Hartree
98	B2	0	0.43986 Hartree
99	A1	0	0.44045 Hartree
100	B1	0	0.44193 Hartree
101	A2	0	0.44400 Hartree
102	A1	0	0.44843 Hartree
103	A2	0	0.45037 Hartree
104	B1	0	0.45104 Hartree
105	B1	0	0.46101 Hartree
106	A2	0	0.46324 Hartree
107	B1	0	0.46893 Hartree
108	A1	0	0.48641 Hartree
109	B2	0	0.48737 Hartree
110	A2	0	0.49191 Hartree
111	B1	0	0.50023 Hartree
112	A1	0	0.50497 Hartree
113	A1	0	0.51741 Hartree
114	B2	0	0.52197 Hartree
115	A1	0	0.52403 Hartree
116	B2	0	0.54488 Hartree
117	B1	0	0.56330 Hartree
118	A1	0	0.58150 Hartree
119	B2	0	0.62731 Hartree
120	A2	0	0.63555 Hartree
121	B1	0	0.63671 Hartree
122	A1	0	0.64989 Hartree
123	A1	0	0.69301 Hartree
124	B2	0	0.71728 Hartree
125	B1	0	0.73125 Hartree
126	A1	0	0.74394 Hartree
127	A2	0	0.75309 Hartree
128	A1	0	0.76682 Hartree
129	B1	0	0.76926 Hartree
130	B2	0	0.77917 Hartree
131	A1	0	0.82721 Hartree
132	B2	0	0.85036 Hartree
133	B1	0	0.86206 Hartree
134	B2	0	0.86816 Hartree
135	A1	0	0.87808 Hartree
136	B2	0	0.89095 Hartree
137	A1	0	0.91024 Hartree
138	B2	0	0.91320 Hartree
139	A1	0	0.97377 Hartree
140	A1	0	1.03464 Hartree
141	B2	0	1.04669 Hartree
142	A1	0	1.10765 Hartree
143	B2	0	1.11622 Hartree
144	A1	0	1.15402 Hartree
145	B2	0	1.19890 Hartree
146	A2	0	1.21179 Hartree
147	A1	0	1.26202 Hartree
148	B2	0	1.31772 Hartree
149	B1	0	1.33041 Hartree
150	A1	0	1.34330 Hartree
151	B2	0	1.40795 Hartree
152	A2	0	1.44344 Hartree
153	B1	0	1.47080 Hartree
154	A1	0	1.50903 Hartree
155	A2	0	1.54704 Hartree
156	B1	0	1.55013 Hartree
157	A1	0	1.55675 Hartree
158	B2	0	1.57419 Hartree
159	A1	0	1.60217 Hartree
160	A2	0	1.64313 Hartree
161	B2	0	1.66892 Hartree
162	A1	0	1.73380 Hartree
163	B2	0	1.78503 Hartree
164	A1	0	1.83504 Hartree
165	A1	0	1.87731 Hartree
166	B2	0	1.90132 Hartree
167	B1	0	1.91803 Hartree
168	A1	0	1.93639 Hartree
169	B2	0	2.02080 Hartree
170	A1	0	2.03904 Hartree
171	A1	0	2.10477 Hartree
172	A2	0	2.10770 Hartree
173	B2	0	2.16980 Hartree
174	B1	0	2.21317 Hartree
175	A1	0	2.23829 Hartree
176	A2	0	2.25887 Hartree
177	B1	0	2.27851 Hartree
178	B2	0	2.32512 Hartree
179	B1	0	2.44988 Hartree
180	A1	0	2.46827 Hartree
181	B2	0	2.58305 Hartree
182	A2	0	2.61446 Hartree
183	A1	0	2.61516 Hartree
184	A1	0	2.67709 Hartree
185	A1	0	2.75063 Hartree
186	B2	0	2.75440 Hartree
187	B2	0	2.83150 Hartree
188	A1	0	2.88608 Hartree
189	B2	0	3.11822 Hartree
190	A1	0	3.29687 Hartree
191	A1	0	3.87700 Hartree
192	A1	0	4.05103 Hartree
193	B2	0	4.07443 Hartree
194	A1	0	4.09707 Hartree
195	B2	0	4.29499 Hartree
196	A1	0	4.32871 Hartree
197	A1	0	4.65353 Hartree
198	A1	0	8.60064 Hartree
199	B2	0	8.60792 Hartree
200	A1	0	8.60993 Hartree
201	A1	0	72.77516 Hartree
202	B2	0	73.11907 Hartree
203	A1	0	73.12773 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24549
2	C	-0.13646
3	C	0.14567
4	C	-0.13646
5	C	-0.24549
6	C	-0.13609
7	Br	0.06499
8	H	0.27107
9	Br	0.05855
10	N	-0.81637
11	H	0.42324
12	H	0.42324
13	Br	0.05855
14	H	0.27107

Natural Atomic Orbitals

Display Range		- / 203
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998783545	-10.061364035 Hartree
2	C1 Val(2S)	0.950634360	-0.185025842 Hartree
3	C1 Ryd(3S)	0.001373002	1.040934013 Hartree
4	C1 Ryd(4S)	0.000061710	4.127485079 Hartree
5	C1 Val(2p)	0.987602210	-0.124461242 Hartree
6	C1 Ryd(3p)	0.000761356	0.604161670 Hartree
7	C1 Val(2p)	1.191179929	-0.088074067 Hartree
8	C1 Ryd(3p)	0.005973171	0.999149538 Hartree
9	C1 Val(2p)	1.100848875	-0.077802036 Hartree
10	C1 Ryd(3p)	0.005480463	0.754762820 Hartree
11	C1 Ryd(3d)	0.000435335	1.820773736 Hartree
12	C1 Ryd(3d)	0.000591315	1.897614106 Hartree
13	C1 Ryd(3d)	0.000623842	2.377147694 Hartree
14	C1 Ryd(3d)	0.000592334	2.264800315 Hartree
15	C1 Ryd(3d)	0.000551540	2.424484824 Hartree
16	C2 Cor(1S)	1.998569036	-10.126010252 Hartree
17	C2 Val(2S)	0.934705541	-0.233003913 Hartree
18	C2 Ryd(3S)	0.000814223	1.176077211 Hartree
19	C2 Ryd(4S)	0.000036885	4.040002268 Hartree
20	C2 Val(2p)	1.147935145	-0.157536688 Hartree
21	C2 Ryd(3p)	0.001172277	0.633395726 Hartree
22	C2 Val(2p)	0.972830353	-0.153910380 Hartree
23	C2 Ryd(3p)	0.006247344	0.964675526 Hartree
24	C2 Val(2p)	1.062712778	-0.114232054 Hartree
25	C2 Ryd(3p)	0.007302617	0.829044067 Hartree
26	C2 Ryd(3d)	0.000782628	1.812000555 Hartree
27	C2 Ryd(3d)	0.000730960	1.876543628 Hartree
28	C2 Ryd(3d)	0.001137290	2.299464916 Hartree
29	C2 Ryd(3d)	0.000791669	2.219186154 Hartree
30	C2 Ryd(3d)	0.000692726	2.412479384 Hartree
31	C3 Cor(1S)	1.998697773	-10.116016343 Hartree
32	C3 Val(2S)	0.821497483	-0.148041732 Hartree
33	C3 Ryd(3S)	0.001224347	0.961905324 Hartree
34	C3 Ryd(4S)	0.000113096	4.102761765 Hartree
35	C3 Val(2p)	0.972440703	-0.130685845 Hartree
36	C3 Ryd(3p)	0.000499798	0.650249994 Hartree
37	C3 Val(2p)	1.099011426	-0.094425669 Hartree
38	C3 Ryd(3p)	0.006383263	0.957466888 Hartree
39	C3 Val(2p)	0.942494050	-0.062121017 Hartree
40	C3 Ryd(3p)	0.007078638	0.938733523 Hartree
41	C3 Ryd(3d)	0.000489554	1.878751368 Hartree
42	C3 Ryd(3d)	0.002231698	1.914630099 Hartree
43	C3 Ryd(3d)	0.000860896	2.474212150 Hartree
44	C3 Ryd(3d)	0.000375821	2.345328283 Hartree
45	C3 Ryd(3d)	0.000934455	2.384192604 Hartree
46	C4 Cor(1S)	1.998569036	-10.126010252 Hartree
47	C4 Val(2S)	0.934705541	-0.233003913 Hartree
48	C4 Ryd(3S)	0.000814223	1.176077211 Hartree
49	C4 Ryd(4S)	0.000036885	4.040002268 Hartree
50	C4 Val(2p)	1.147935145	-0.157536688 Hartree
51	C4 Ryd(3p)	0.001172277	0.633395726 Hartree
52	C4 Val(2p)	0.972830353	-0.153910380 Hartree
53	C4 Ryd(3p)	0.006247344	0.964675526 Hartree
54	C4 Val(2p)	1.062712778	-0.114232054 Hartree
55	C4 Ryd(3p)	0.007302617	0.829044067 Hartree
56	C4 Ryd(3d)	0.000782628	1.812000555 Hartree
57	C4 Ryd(3d)	0.000730960	1.876543628 Hartree
58	C4 Ryd(3d)	0.001137290	2.299464916 Hartree
59	C4 Ryd(3d)	0.000791669	2.219186154 Hartree
60	C4 Ryd(3d)	0.000692726	2.412479384 Hartree
61	C5 Cor(1S)	1.998783545	-10.061364035 Hartree
62	C5 Val(2S)	0.950634360	-0.185025842 Hartree
63	C5 Ryd(3S)	0.001373002	1.040934013 Hartree
64	C5 Ryd(4S)	0.000061710	4.127485079 Hartree
65	C5 Val(2p)	0.987602210	-0.124461242 Hartree
66	C5 Ryd(3p)	0.000761356	0.604161670 Hartree
67	C5 Val(2p)	1.191179929	-0.088074067 Hartree
68	C5 Ryd(3p)	0.005973171	0.999149538 Hartree
69	C5 Val(2p)	1.100848875	-0.077802036 Hartree
70	C5 Ryd(3p)	0.005480463	0.754762820 Hartree
71	C5 Ryd(3d)	0.000435335	1.820773736 Hartree
72	C5 Ryd(3d)	0.000591315	1.897614106 Hartree
73	C5 Ryd(3d)	0.000623842	2.377147694 Hartree
74	C5 Ryd(3d)	0.000592334	2.264800315 Hartree
75	C5 Ryd(3d)	0.000551540	2.424484824 Hartree
76	C6 Cor(1S)	1.998556372	-10.117616597 Hartree
77	C6 Val(2S)	0.938470741	-0.226082222 Hartree
78	C6 Ryd(3S)	0.000808117	1.171311140 Hartree
79	C6 Ryd(4S)	0.000030787	4.015507155 Hartree
80	C6 Val(2p)	1.121071184	-0.148289580 Hartree
81	C6 Ryd(3p)	0.001212285	0.634853081 Hartree
82	C6 Val(2p)	1.084686873	-0.084101690 Hartree
83	C6 Ryd(3p)	0.008174369	0.748753458 Hartree
84	C6 Val(2p)	0.971757403	-0.169265018 Hartree
85	C6 Ryd(3p)	0.006966022	1.020088010 Hartree
86	C6 Ryd(3d)	0.000656337	1.909770330 Hartree
87	C6 Ryd(3d)	0.000927730	1.793553695 Hartree
88	C6 Ryd(3d)	0.000939403	2.409270832 Hartree
89	C6 Ryd(3d)	0.000454652	2.379372649 Hartree
90	C6 Ryd(3d)	0.001379374	2.095327618 Hartree
91	Br7 Cor(1S)	2.000000000	-476.770120403 Hartree
92	Br7 Cor(2S)	1.999973627	-67.405830261 Hartree
93	Br7 Cor(3S)	1.999783873	-8.837958233 Hartree
94	Br7 Val(4S)	1.863250047	-1.008023159 Hartree
95	Br7 Ryd(5S)	0.003963976	0.406942539 Hartree
96	Br7 Ryd(6S)	0.000027658	1.612545383 Hartree
97	Br7 Ryd(8S)	0.000000689	48.407552135 Hartree
98	Br7 Ryd(7S)	0.000000187	32.870023330 Hartree
99	Br7 Cor(2p)	1.999999101	-56.389220699 Hartree
100	Br7 Cor(3p)	1.999990165	-6.525215733 Hartree
101	Br7 Val(4p)	1.944351656	-0.292704102 Hartree
102	Br7 Ryd(5p)	0.001184359	0.521981166 Hartree
103	Br7 Cor(2p)	1.999992742	-56.389187788 Hartree
104	Br7 Cor(3p)	1.999987393	-6.525150204 Hartree
105	Br7 Val(4p)	1.973588393	-0.294551628 Hartree
106	Br7 Ryd(5p)	0.000961190	0.546205116 Hartree
107	Br7 Cor(2p)	1.999971564	-56.392580338 Hartree
108	Br7 Cor(3p)	1.999853891	-6.534875267 Hartree
109	Br7 Val(4p)	1.137153224	-0.240961707 Hartree
110	Br7 Ryd(5p)	0.004181329	0.499974391 Hartree
111	Br7 Cor(3d)	1.999998191	-2.643247211 Hartree
112	Br7 Ryd(4d)	0.000090425	0.477355593 Hartree
113	Br7 Cor(3d)	1.999945885	-2.653639681 Hartree
114	Br7 Ryd(4d)	0.003000335	0.593857434 Hartree
115	Br7 Cor(3d)	1.999952170	-2.653605343 Hartree
116	Br7 Ryd(4d)	0.001046993	0.876280950 Hartree
117	Br7 Cor(3d)	1.999997617	-2.643245593 Hartree
118	Br7 Ryd(4d)	0.000057904	0.523998355 Hartree
119	Br7 Cor(3d)	1.999694520	-2.656855841 Hartree
120	Br7 Ryd(4d)	0.003013294	1.024908360 Hartree
121	H8 Val(1S)	0.727697488	0.088843847 Hartree
122	H8 Ryd(2S)	0.001230686	0.560397611 Hartree
123	Br9 Cor(1S)	2.000000000	-476.762255388 Hartree
124	Br9 Cor(2S)	1.999970453	-67.804153884 Hartree
125	Br9 Cor(3S)	1.999765628	-8.489370033 Hartree
126	Br9 Val(4S)	1.865117035	-1.020780232 Hartree
127	Br9 Ryd(5S)	0.003515559	0.424926690 Hartree
128	Br9 Ryd(6S)	0.000032239	1.582659969 Hartree
129	Br9 Ryd(8S)	0.000001099	51.721640383 Hartree
130	Br9 Ryd(7S)	0.000000201	29.876438632 Hartree
131	Br9 Cor(2p)	1.999998917	-56.403438414 Hartree
132	Br9 Cor(3p)	1.999989843	-6.536847894 Hartree
133	Br9 Val(4p)	1.944190743	-0.304913467 Hartree
134	Br9 Ryd(5p)	0.001425126	0.513704245 Hartree
135	Br9 Cor(2p)	1.999974641	-56.405999545 Hartree
136	Br9 Cor(3p)	1.999895131	-6.544343227 Hartree
137	Br9 Val(4p)	1.340636909	-0.267778172 Hartree
138	Br9 Ryd(5p)	0.003126907	0.517988322 Hartree
139	Br9 Cor(2p)	1.999986011	-56.404205759 Hartree
140	Br9 Cor(3p)	1.999954886	-6.539096815 Hartree
141	Br9 Val(4p)	1.775461387	-0.294908518 Hartree
142	Br9 Ryd(5p)	0.001734849	0.548526655 Hartree
143	Br9 Cor(3d)	1.999960489	-2.663961043 Hartree
144	Br9 Ryd(4d)	0.002204456	0.560820422 Hartree
145	Br9 Cor(3d)	1.999986937	-2.658424812 Hartree
146	Br9 Ryd(4d)	0.000891808	0.494157102 Hartree
147	Br9 Cor(3d)	1.999818554	-2.666265952 Hartree
148	Br9 Ryd(4d)	0.001916054	0.910340549 Hartree
149	Br9 Cor(3d)	1.999862341	-2.663875081 Hartree
150	Br9 Ryd(4d)	0.001529857	0.880982635 Hartree
151	Br9 Cor(3d)	1.999967839	-2.661880335 Hartree
152	Br9 Ryd(4d)	0.000539007	0.759996639 Hartree
153	N10 Cor(1S)	1.999441026	-14.206974289 Hartree
154	N10 Val(2S)	1.290339063	-0.547988533 Hartree
155	N10 Ryd(3S)	0.000190441	1.371591721 Hartree
156	N10 Ryd(4S)	0.000016787	3.756235418 Hartree
157	N10 Val(2p)	1.770581047	-0.261735156 Hartree
158	N10 Ryd(3p)	0.003604636	0.715321008 Hartree
159	N10 Val(2p)	1.437816925	-0.242366537 Hartree
160	N10 Ryd(3p)	0.001497844	1.322380878 Hartree
161	N10 Val(2p)	1.307877585	-0.227642457 Hartree
162	N10 Ryd(3p)	0.002675089	0.781416430 Hartree
163	N10 Ryd(3d)	0.000020867	1.637273234 Hartree
164	N10 Ryd(3d)	0.000384951	1.890387444 Hartree
165	N10 Ryd(3d)	0.000666887	2.344107342 Hartree
166	N10 Ryd(3d)	0.000827572	2.135392425 Hartree
167	N10 Ryd(3d)	0.000427862	2.481013109 Hartree
168	H11 Val(1S)	0.574625533	0.128829999 Hartree
169	H11 Ryd(2S)	0.002134111	0.586615632 Hartree
170	H12 Val(1S)	0.574625533	0.128829999 Hartree
171	H12 Ryd(2S)	0.002134111	0.586615632 Hartree
172	Br13 Cor(1S)	2.000000000	-476.762255389 Hartree
173	Br13 Cor(2S)	1.999970453	-67.804153883 Hartree
174	Br13 Cor(3S)	1.999765628	-8.489370033 Hartree
175	Br13 Val(4S)	1.865117035	-1.020780232 Hartree
176	Br13 Ryd(5S)	0.003515559	0.424926690 Hartree
177	Br13 Ryd(6S)	0.000032239	1.582659970 Hartree
178	Br13 Ryd(8S)	0.000001099	51.721639991 Hartree
179	Br13 Ryd(7S)	0.000000201	29.876439023 Hartree
180	Br13 Cor(2p)	1.999998917	-56.403438414 Hartree
181	Br13 Cor(3p)	1.999989843	-6.536847894 Hartree
182	Br13 Val(4p)	1.944190743	-0.304913467 Hartree
183	Br13 Ryd(5p)	0.001425126	0.513704245 Hartree
184	Br13 Cor(2p)	1.999974641	-56.405999545 Hartree
185	Br13 Cor(3p)	1.999895131	-6.544343227 Hartree
186	Br13 Val(4p)	1.340636909	-0.267778172 Hartree
187	Br13 Ryd(5p)	0.003126907	0.517988322 Hartree
188	Br13 Cor(2p)	1.999986011	-56.404205760 Hartree
189	Br13 Cor(3p)	1.999954886	-6.539096815 Hartree
190	Br13 Val(4p)	1.775461387	-0.294908518 Hartree
191	Br13 Ryd(5p)	0.001734849	0.548526655 Hartree
192	Br13 Cor(3d)	1.999960489	-2.663961043 Hartree
193	Br13 Ryd(4d)	0.002204456	0.560820422 Hartree
194	Br13 Cor(3d)	1.999986937	-2.658424812 Hartree
195	Br13 Ryd(4d)	0.000891808	0.494157102 Hartree
196	Br13 Cor(3d)	1.999818554	-2.666265952 Hartree
197	Br13 Ryd(4d)	0.001916054	0.910340549 Hartree
198	Br13 Cor(3d)	1.999862341	-2.663875081 Hartree
199	Br13 Ryd(4d)	0.001529857	0.880982635 Hartree
200	Br13 Cor(3d)	1.999967839	-2.661880335 Hartree
201	Br13 Ryd(4d)	0.000539007	0.759996639 Hartree
202	H14 Val(1S)	0.727697488	0.088843847 Hartree
203	H14 Ryd(2S)	0.001230686	0.560397611 Hartree

Natural Hybrid Orbitals

Display Range		- / 203
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.80%)p1.87(65.15%)d0.00(0.04%)	0.987241006	-0.080644557 Hartree
2	BD(1)C2(C1) 2s(40.55%)p1.47(59.41%)d0.00(0.04%)	1.008726481	-0.101115942 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.987785682	-0.123066275 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.147886577	-0.155982931 Hartree
5	BD(1)C1(C6) 1s(35.13%)p1.85(64.83%)d0.00(0.04%)	0.998513660	-0.083009650 Hartree
6	BD(1)C6(C1) 6s(38.84%)p1.57(61.12%)d0.00(0.04%)	1.001513556	-0.093533717 Hartree
7	BD(1)C1(H14) 1s(30.05%)p2.33(69.91%)d0.00(0.05%)	1.261448309	-0.168595647 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.727693761	0.090074386 Hartree
9	BD(1)C2(C3) 2s(38.23%)p1.61(61.72%)d0.00(0.05%)	0.985757721	-0.106858986 Hartree
10	BD(1)C3(C2) 3s(34.91%)p1.86(65.05%)d0.00(0.03%)	1.017927976	-0.112323300 Hartree
11	BD(1)C2(Br13) 2s(21.20%)p3.71(78.71%)d0.00(0.09%)	0.979087504	-0.282136478 Hartree
12	BD(1)Br13(C2) 13s(13.72%)p6.27(86.01%)d0.02(0.27%)	1.033290080	-0.295520284 Hartree
13	BD(1)C3(C4) 3s(34.91%)p1.86(65.05%)d0.00(0.03%)	1.017927976	-0.112323300 Hartree
14	BD(1)C4(C3) 4s(38.23%)p1.61(61.72%)d0.00(0.05%)	0.985757721	-0.106858986 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.972099245	-0.129420354 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.147882938	-0.156175978 Hartree
17	BD(1)C3(N10) 3s(29.89%)p2.34(70.03%)d0.00(0.08%)	0.831157124	-0.073895206 Hartree
18	BD(1)N10(C3) 10s(38.17%)p1.62(61.80%)d0.00(0.04%)	1.176860258	-0.297591943 Hartree
19	BD(1)C4(C5) 4s(40.55%)p1.47(59.41%)d0.00(0.04%)	1.008726481	-0.101115942 Hartree
20	BD(1)C5(C4) 5s(34.80%)p1.87(65.15%)d0.00(0.04%)	0.987241006	-0.080644557 Hartree
21	BD(1)C4(Br9) 4s(21.20%)p3.71(78.71%)d0.00(0.09%)	0.979087504	-0.282136478 Hartree
22	BD(1)Br9(C4) 9s(13.72%)p6.27(86.01%)d0.02(0.27%)	1.033290080	-0.295520284 Hartree
23	BD(1)C5(C6) 5s(35.13%)p1.85(64.83%)d0.00(0.04%)	0.998513660	-0.083009650 Hartree
24	BD(1)C6(C5) 6s(38.84%)p1.57(61.12%)d0.00(0.04%)	1.001513556	-0.093533717 Hartree
25	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.987780443	-0.123058860 Hartree
26	BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.120976653	-0.147166222 Hartree
27	BD(1)C5(H8) 5s(30.05%)p2.33(69.91%)d0.00(0.05%)	1.261448309	-0.168595647 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.727693761	0.090074386 Hartree
29	BD(1)C6(Br7) 6s(22.31%)p3.48(77.59%)d0.00(0.10%)	0.995634285	-0.279948761 Hartree
30	BD(1)Br7(C6) 7s(13.74%)p6.26(85.97%)d0.02(0.29%)	1.016880211	-0.279382005 Hartree
31	BD(1)N10(H11) 10s(30.86%)p2.24(69.10%)d0.00(0.04%)	1.431531393	-0.355028633 Hartree
32	BD(1)H11(N10) 11s(100.00%)	0.574594507	0.133557854 Hartree
33	BD(1)N10(H12) 10s(30.86%)p2.24(69.10%)d0.00(0.04%)	1.431531393	-0.355028633 Hartree
34	BD(1)H12(N10) 12s(100.00%)	0.574594507	0.133557854 Hartree
35	CR(1)C1 s(100.00%)	1.998784031	-10.062181483 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998580521	-10.126153800 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998691822	-10.116881996 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998580521	-10.126153800 Hartree
39	CR(1)C5 s(100.00%)	1.998784031	-10.062181483 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998567757	-10.117734215 Hartree
41	CR(1)Br7 s(100.00%)	2.000000000	-476.770120416 Hartree
42	CR(2)Br7 s(100.00%)	1.999973529	-67.405980918 Hartree
43	CR(3)Br7 s(100.00%)p0.00(0.00%)	1.999783301	-8.838325463 Hartree
44	CR(4)Br7 s(0.00%)p1.00(100.00%)	1.999999098	-56.389215354 Hartree
45	CR(5)Br7 s(0.00%)p1.00(100.00%)	1.999990157	-6.525202430 Hartree
46	CR(6)Br7 s(0.00%)p1.00(100.00%)	1.999992741	-56.389185132 Hartree
47	CR(7)Br7 s(0.00%)p1.00(100.00%)	1.999987348	-6.525181566 Hartree
48	CR(8)Br7 s(0.00%)p1.00(100.00%)	1.999971538	-56.392582548 Hartree
49	CR(9)Br7 s(0.00%)p1.00(100.00%)	1.999853804	-6.534757080 Hartree
50	CR(10)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998191	-2.643247211 Hartree
51	CR(11)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999944432	-2.653639979 Hartree
52	CR(12)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999951639	-2.653605625 Hartree
53	CR(13)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997624	-2.643245593 Hartree
54	CR(14)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999695514	-2.656856241 Hartree
55	CR(1)Br9 s(100.00%)	2.000000000	-476.762255275 Hartree
56	CR(2)Br9 s(100.00%)	1.999970346	-67.804329854 Hartree
57	CR(3)Br9 s(100.00%)p0.00(0.00%)	1.999764975	-8.489575990 Hartree
58	CR(4)Br9 s(0.00%)p1.00(100.00%)	1.999998913	-56.403432447 Hartree
59	CR(5)Br9 s(0.00%)p1.00(100.00%)	1.999989826	-6.536828636 Hartree
60	CR(6)Br9 s(0.00%)p1.00(100.00%)	1.999974617	-56.405998320 Hartree
61	CR(7)Br9 s(0.00%)p1.00(100.00%)	1.999895128	-6.544256947 Hartree
62	CR(8)Br9 s(0.00%)p1.00(100.00%)	1.999985998	-56.404201049 Hartree
63	CR(9)Br9 s(0.00%)p1.00(100.00%)	1.999954885	-6.539088658 Hartree
64	CR(10)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999959447	-2.663961335 Hartree
65	CR(11)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999986625	-2.658424823 Hartree
66	CR(12)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999819192	-2.666266364 Hartree
67	CR(13)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999862196	-2.663875201 Hartree
68	CR(14)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999967694	-2.661880466 Hartree
69	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999442752	-14.207295949 Hartree
70	CR(1)Br13 s(100.00%)	2.000000000	-476.762255277 Hartree
71	CR(2)Br13 s(100.00%)	1.999970346	-67.804329853 Hartree
72	CR(3)Br13 s(100.00%)p0.00(0.00%)	1.999764975	-8.489575990 Hartree
73	CR(4)Br13 s(0.00%)p1.00(100.00%)	1.999998913	-56.403432447 Hartree
74	CR(5)Br13 s(0.00%)p1.00(100.00%)	1.999989826	-6.536828636 Hartree
75	CR(6)Br13 s(0.00%)p1.00(100.00%)	1.999974617	-56.405998320 Hartree
76	CR(7)Br13 s(0.00%)p1.00(100.00%)	1.999895128	-6.544256947 Hartree
77	CR(8)Br13 s(0.00%)p1.00(100.00%)	1.999985998	-56.404201049 Hartree
78	CR(9)Br13 s(0.00%)p1.00(100.00%)	1.999954885	-6.539088658 Hartree
79	CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999959447	-2.663961335 Hartree
80	CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999986625	-2.658424823 Hartree
81	CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999819192	-2.666266364 Hartree
82	CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999862196	-2.663875201 Hartree
83	CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999967694	-2.661880466 Hartree
84	LP(1)Br7 s(86.57%)p0.16(13.43%)d0.00(0.00%)	1.994212230	-0.953488557 Hartree
85	LP(2)Br7 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.974318464	-0.294634520 Hartree
86	LP(3)Br7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945425745	-0.292946225 Hartree
87	LP(1)Br9 s(86.27%)p0.16(13.73%)d0.00(0.00%)	1.994209691	-0.962905059 Hartree
88	LP(2)Br9 s(0.27%)p99.99(99.71%)d0.05(0.01%)	1.964145627	-0.310346848 Hartree
89	LP(3)Br9 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945242817	-0.305120909 Hartree
90	LP(1)N10 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.771857094	-0.262858936 Hartree
91	LP(1)Br13 s(86.27%)p0.16(13.73%)d0.00(0.00%)	1.994209691	-0.962905059 Hartree
92	LP(2)Br13 s(0.27%)p99.99(99.71%)d0.05(0.01%)	1.964145627	-0.310346848 Hartree
93	LP(3)Br13 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945242817	-0.305120909 Hartree
94	RY*(1)C1 s(0.13%)p99.99(96.26%)d27.65(3.61%)	0.005115161	1.174802719 Hartree
95	RY*(2)C1 s(0.27%)p99.99(98.99%)d2.76(0.74%)	0.003954484	0.665816367 Hartree
96	RY*(3)C1 s(0.00%)p1.00(49.52%)d1.02(50.48%)	0.000842996	1.265564947 Hartree
97	RY*(4)C1 s(97.48%)p0.01(0.52%)d0.02(2.01%)	0.000826115	1.032357495 Hartree
98	RY*(5)C1 s(0.00%)p1.00(49.44%)d1.02(50.56%)	0.000713000	1.271167467 Hartree
99	RY*(6)C1 s(0.07%)p12.12(0.85%)d99.99(99.08%)	0.000117908	2.381875205 Hartree
100	RY*(7)C1 s(62.36%)p0.00(0.27%)d0.60(37.37%)	0.000055284	3.463940172 Hartree
101	RY*(8)C1 s(0.00%)p1.00(1.09%)d90.52(98.91%)	0.000048539	1.784422131 Hartree
102	RY*(9)C1 s(8.93%)p0.33(2.94%)d9.87(88.13%)	0.000030544	2.398556410 Hartree
103	RY*(10)C1 s(30.79%)p0.01(0.28%)d2.24(68.93%)	0.000016269	2.853581270 Hartree
104	RY*(1)C2 s(0.04%)p99.99(96.95%)d71.10(3.01%)	0.006837827	0.869391695 Hartree
105	RY*(2)C2 s(0.15%)p99.99(95.10%)d32.11(4.75%)	0.005839602	1.022169880 Hartree
106	RY*(3)C2 s(0.00%)p1.00(59.85%)d0.67(40.15%)	0.001905031	1.075564633 Hartree
107	RY*(4)C2 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000705641	1.897699274 Hartree
108	RY*(5)C2 s(0.33%)p4.99(1.67%)d99.99(98.00%)	0.000425534	2.365780174 Hartree
109	RY*(6)C2 s(93.44%)p0.01(0.77%)d0.06(5.79%)	0.000376332	1.094111189 Hartree
110	RY*(7)C2 s(7.15%)p0.79(5.61%)d12.20(87.24%)	0.000158637	2.092143593 Hartree
111	RY*(8)C2 s(0.00%)p1.00(39.58%)d1.53(60.42%)	0.000123761	1.347122245 Hartree
112	RY*(9)C2 s(32.68%)p0.00(0.03%)d2.06(67.29%)	0.000042836	2.973703578 Hartree
113	RY*(10)C2 s(66.22%)p0.00(0.03%)d0.51(33.75%)	0.000007468	3.512738024 Hartree
114	RY*(1)C3 s(0.00%)p1.00(95.03%)d0.05(4.97%)	0.006704523	1.050348129 Hartree
115	RY*(2)C3 s(0.94%)p99.99(95.67%)d3.59(3.39%)	0.005021198	1.030202653 Hartree
116	RY*(3)C3 s(0.00%)p1.00(2.77%)d35.05(97.23%)	0.002491728	1.877422599 Hartree
117	RY*(4)C3 s(98.07%)p0.00(0.25%)d0.02(1.67%)	0.000719464	0.977180975 Hartree
118	RY*(5)C3 s(0.00%)p1.00(6.20%)d15.12(93.80%)	0.000612009	1.803049152 Hartree
119	RY*(6)C3 s(0.00%)p1.00(91.07%)d0.10(8.93%)	0.000458772	0.761894219 Hartree
120	RY*(7)C3 s(19.83%)p0.12(2.40%)d3.92(77.77%)	0.000217234	2.576450074 Hartree
121	RY*(8)C3 s(0.00%)p1.00(5.00%)d19.00(95.00%)	0.000202114	2.378480826 Hartree
122	RY*(9)C3 s(73.57%)p0.02(1.21%)d0.34(25.23%)	0.000084221	3.736699704 Hartree
123	RY*(10)C3 s(7.87%)p0.04(0.30%)d11.67(91.83%)	0.000017596	2.410057218 Hartree
124	RY*(1)C4 s(0.04%)p99.99(96.95%)d71.10(3.01%)	0.006837827	0.869391695 Hartree
125	RY*(2)C4 s(0.15%)p99.99(95.10%)d32.11(4.75%)	0.005839602	1.022169880 Hartree
126	RY*(3)C4 s(0.00%)p1.00(60.78%)d0.65(39.22%)	0.001886986	1.062442928 Hartree
127	RY*(4)C4 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000726003	1.906649347 Hartree
128	RY*(5)C4 s(0.33%)p4.99(1.67%)d99.99(98.00%)	0.000425534	2.365780174 Hartree
129	RY*(6)C4 s(93.44%)p0.01(0.77%)d0.06(5.79%)	0.000376332	1.094111189 Hartree
130	RY*(7)C4 s(7.15%)p0.79(5.61%)d12.20(87.24%)	0.000158637	2.092143593 Hartree
131	RY*(8)C4 s(0.00%)p1.00(39.22%)d1.55(60.78%)	0.000125083	1.351486923 Hartree
132	RY*(9)C4 s(32.68%)p0.00(0.03%)d2.06(67.29%)	0.000042836	2.973703577 Hartree
133	RY*(10)C4 s(66.22%)p0.00(0.03%)d0.51(33.75%)	0.000007468	3.512738025 Hartree
134	RY*(1)C5 s(0.13%)p99.99(96.26%)d27.65(3.61%)	0.005115161	1.174802719 Hartree
135	RY*(2)C5 s(0.27%)p99.99(98.99%)d2.76(0.74%)	0.003954484	0.665816367 Hartree
136	RY*(3)C5 s(0.00%)p1.00(50.21%)d0.99(49.79%)	0.000854390	1.259029212 Hartree
137	RY*(4)C5 s(97.48%)p0.01(0.52%)d0.02(2.01%)	0.000826115	1.032357495 Hartree
138	RY*(5)C5 s(0.00%)p1.00(48.70%)d1.05(51.30%)	0.000706897	1.278003789 Hartree
139	RY*(6)C5 s(0.07%)p12.12(0.85%)d99.99(99.08%)	0.000117908	2.381875205 Hartree
140	RY*(7)C5 s(62.36%)p0.00(0.27%)d0.60(37.37%)	0.000055284	3.463940174 Hartree
141	RY*(8)C5 s(0.00%)p1.00(1.13%)d87.12(98.87%)	0.000048487	1.784114130 Hartree
142	RY*(9)C5 s(8.93%)p0.33(2.94%)d9.87(88.13%)	0.000030544	2.398556411 Hartree
143	RY*(10)C5 s(30.79%)p0.01(0.28%)d2.24(68.93%)	0.000016269	2.853581268 Hartree
144	RY*(1)C6 s(0.00%)p1.00(97.91%)d0.02(2.09%)	0.007478366	0.765176714 Hartree
145	RY*(2)C6 s(0.54%)p99.99(92.50%)d12.98(6.96%)	0.006536344	1.119004824 Hartree
146	RY*(3)C6 s(0.00%)p1.00(59.11%)d0.69(40.89%)	0.002079208	1.090471662 Hartree
147	RY*(4)C6 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000754009	1.907137650 Hartree
148	RY*(5)C6 s(0.00%)p1.00(2.13%)d46.00(97.87%)	0.000418405	2.380823296 Hartree
149	RY*(6)C6 s(83.11%)p0.03(2.73%)d0.17(14.17%)	0.000363979	1.182517527 Hartree
150	RY*(7)C6 s(17.75%)p0.27(4.87%)d4.36(77.38%)	0.000148013	2.026601643 Hartree
151	RY*(8)C6 s(0.00%)p1.00(40.73%)d1.46(59.27%)	0.000057666	1.339444436 Hartree
152	RY*(9)C6 s(30.00%)p0.00(0.02%)d2.33(69.98%)	0.000045987	2.830448303 Hartree
153	RY*(10)C6 s(68.61%)p0.00(0.01%)d0.46(31.37%)	0.000003867	3.522743440 Hartree
154	RY*(1)Br7 s(0.00%)p1.00(20.62%)d3.85(79.38%)	0.003090388	0.535625258 Hartree
155	RY*(2)Br7 s(0.00%)p1.00(38.53%)d1.60(61.47%)	0.001245000	0.710795497 Hartree
156	RY*(3)Br7 s(16.81%)p4.05(68.07%)d0.90(15.12%)	0.000437839	0.514256043 Hartree
157	RY*(4)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000090425	0.477355593 Hartree
158	RY*(5)Br7 s(17.12%)p0.09(1.55%)d4.75(81.33%)	0.000063154	0.779310839 Hartree
159	RY*(6)Br7 s(0.00%)p1.00(61.48%)d0.63(38.52%)	0.000033689	0.711802449 Hartree
160	RY*(7)Br7 s(59.02%)p0.01(0.52%)d0.69(40.46%)	0.000027033	1.276064344 Hartree
161	RY*(8)Br7 s(0.00%)p1.00(79.41%)d0.26(20.59%)	0.000021681	0.580437115 Hartree
162	RY*(9)Br7 s(25.13%)p1.20(30.27%)d1.77(44.60%)	0.000020242	0.816281361 Hartree
163	RY*(10)Br7 s(99.96%)p0.00(0.00%)d0.00(0.03%)	0.000000171	32.781705016 Hartree
164	RY*(11)Br7 s(82.36%)p0.00(0.17%)d0.21(17.47%)	0.000006869	1.055332422 Hartree
165	RY*(12)Br7 s(99.29%)p0.00(0.00%)d0.01(0.71%)	0.000000342	48.107282487 Hartree
166	RY*(1)H8 s(100.00%)	0.001234412	0.559167072 Hartree
167	RY*(1)Br9 s(0.00%)p1.00(27.27%)d2.67(72.73%)	0.003243963	0.517001598 Hartree
168	RY*(2)Br9 s(0.43%)p93.98(40.78%)d99.99(58.78%)	0.001185920	0.712103013 Hartree
169	RY*(3)Br9 s(21.29%)p3.07(65.36%)d0.63(13.35%)	0.000550450	0.512600442 Hartree
170	RY*(4)Br9 s(0.00%)p1.00(20.32%)d3.92(79.68%)	0.000171337	0.508747733 Hartree
171	RY*(5)Br9 s(2.34%)p0.69(1.61%)d41.01(96.04%)	0.000124088	0.795101186 Hartree
172	RY*(6)Br9 s(0.00%)p1.00(52.44%)d0.91(47.56%)	0.000055392	0.543114956 Hartree
173	RY*(7)Br9 s(1.86%)p27.98(51.99%)d24.84(46.15%)	0.000033156	0.752238324 Hartree
174	RY*(8)Br9 s(4.39%)p5.40(23.74%)d16.36(71.87%)	0.000032585	0.883345266 Hartree
175	RY*(9)Br9 s(76.57%)p0.21(16.32%)d0.09(7.12%)	0.000029584	0.803614593 Hartree
176	RY*(10)Br9 s(99.98%)p0.00(0.00%)d0.00(0.01%)	0.000000168	29.832093054 Hartree
177	RY*(11)Br9 s(93.50%)p0.01(0.71%)d0.06(5.79%)	0.000009605	1.307838975 Hartree
178	RY*(12)Br9 s(99.37%)p0.00(0.04%)d0.01(0.59%)	0.000000603	51.610152996 Hartree
179	RY*(1)N10 s(0.00%)p1.00(92.02%)d0.09(7.98%)	0.002697765	0.781399273 Hartree
180	RY*(2)N10 s(0.00%)p1.00(88.28%)d0.13(11.72%)	0.001691981	1.547149271 Hartree
181	RY*(3)N10 s(2.94%)p32.89(96.59%)d0.16(0.48%)	0.000426744	0.757793730 Hartree
182	RY*(4)N10 s(92.67%)p0.02(1.83%)d0.06(5.50%)	0.000195598	1.502657700 Hartree
183	RY*(5)N10 s(0.00%)p1.00(11.75%)d7.51(88.25%)	0.000061301	2.116872090 Hartree
184	RY*(6)N10 s(0.00%)p1.00(7.99%)d11.52(92.01%)	0.000015775	1.825432960 Hartree
185	RY*(7)N10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000020867	1.637273234 Hartree
186	RY*(8)N10 s(6.99%)p0.02(0.11%)d13.29(92.90%)	0.000019966	2.272978539 Hartree
187	RY*(9)N10 s(8.85%)p0.01(0.09%)d10.29(91.06%)	0.000014536	2.366385365 Hartree
188	RY*(10)N10 s(88.66%)p0.02(1.36%)d0.11(9.97%)	0.000001158	3.618273972 Hartree
189	RY*(1)H11 s(100.00%)	0.002165138	0.581887777 Hartree
190	RY*(1)H12 s(100.00%)	0.002165138	0.581887777 Hartree
191	RY*(1)Br13 s(0.00%)p1.00(27.27%)d2.67(72.73%)	0.003243963	0.517001598 Hartree
192	RY*(2)Br13 s(0.43%)p93.98(40.78%)d99.99(58.78%)	0.001185920	0.712103013 Hartree
193	RY*(3)Br13 s(21.29%)p3.07(65.36%)d0.63(13.35%)	0.000550450	0.512600442 Hartree
194	RY*(4)Br13 s(0.00%)p1.00(20.32%)d3.92(79.68%)	0.000171337	0.508747733 Hartree
195	RY*(5)Br13 s(2.34%)p0.69(1.61%)d41.01(96.04%)	0.000124088	0.795101187 Hartree
196	RY*(6)Br13 s(0.00%)p1.00(52.44%)d0.91(47.56%)	0.000055392	0.543114956 Hartree
197	RY*(7)Br13 s(1.86%)p27.98(51.99%)d24.84(46.15%)	0.000033156	0.752238323 Hartree
198	RY*(8)Br13 s(4.39%)p5.40(23.74%)d16.36(71.87%)	0.000032585	0.883345269 Hartree
199	RY*(9)Br13 s(76.57%)p0.21(16.32%)d0.09(7.12%)	0.000029584	0.803614595 Hartree
200	RY*(10)Br13 s(99.98%)p0.00(0.00%)d0.00(0.01%)	0.000000168	29.832093444 Hartree
201	RY*(11)Br13 s(93.50%)p0.01(0.71%)d0.06(5.79%)	0.000009605	1.307838978 Hartree
202	RY*(12)Br13 s(99.37%)p0.00(0.04%)d0.01(0.59%)	0.000000603	51.610152598 Hartree
203	RY*(1)H14 s(100.00%)	0.001234412	0.559167072 Hartree

Natural Bond Orbitals

Display Range		- / 203
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1411, 1412	1.973692302	-0.740784764 Hartree
2	BD(2)C1-C2	1413, 1414	1.737550081	-0.282842519 Hartree
3	BD(1)C1-C6	1415, 1416	1.973717955	-0.733125644 Hartree
4	BD(1)C1-H14	1417, 1418	1.976514784	-0.539689072 Hartree
5	BD(1)C2-C3	1419, 1420	1.968473954	-0.735622628 Hartree
6	BD(1)C2-Br13	1421, 1422	1.982576046	-0.650835753 Hartree
7	BD(1)C3-C4	1423, 1424	1.968473954	-0.735622628 Hartree
8	BD(2)C3-C4	1425, 1426	1.638034613	-0.280950844 Hartree
9	BD(1)C3-N10	1427, 1428	1.990543190	-0.842024350 Hartree
10	BD(1)C4-C5	1429, 1430	1.973692302	-0.740784764 Hartree
11	BD(1)C4-Br9	1431, 1432	1.982576046	-0.650835753 Hartree
12	BD(1)C5-C6	1433, 1434	1.973717955	-0.733125644 Hartree
13	BD(2)C5-C6	1435, 1436	1.694711728	-0.276388481 Hartree
14	BD(1)C5-H8	1437, 1438	1.976514784	-0.539689072 Hartree
15	BD(1)C6-Br7	1439, 1440	1.983746098	-0.646262141 Hartree
16	BD(1)N10-H11	1441, 1442	1.990239377	-0.676183374 Hartree
17	BD(1)N10-H12	1443, 1444	1.990239377	-0.676183374 Hartree
18	CR(1)C1	1445	1.998784031	-10.062181483 Hartree
19	CR(1)C2	1446	1.998580521	-10.126153800 Hartree
20	CR(1)C3	1447	1.998691822	-10.116881996 Hartree
21	CR(1)C4	1448	1.998580521	-10.126153800 Hartree
22	CR(1)C5	1449	1.998784031	-10.062181483 Hartree
23	CR(1)C6	1450	1.998567757	-10.117734215 Hartree
24	CR(1)Br7	1451	2.000000000	-476.770120416 Hartree
25	CR(2)Br7	1452	1.999973529	-67.405980918 Hartree
26	CR(3)Br7	1453	1.999783300	-8.838325458 Hartree
27	CR(4)Br7	1454	1.999999098	-56.389215354 Hartree
28	CR(5)Br7	1455	1.999990157	-6.525202430 Hartree
29	CR(6)Br7	1456	1.999992741	-56.389185132 Hartree
30	CR(7)Br7	1457	1.999987348	-6.525181566 Hartree
31	CR(8)Br7	1458	1.999971538	-56.392582548 Hartree
32	CR(9)Br7	1459	1.999853804	-6.534757080 Hartree
33	CR(10)Br7	1460	1.999998191	-2.643247211 Hartree
34	CR(11)Br7	1461	1.999944431	-2.653639977 Hartree
35	CR(12)Br7	1462	1.999951639	-2.653605625 Hartree
36	CR(13)Br7	1463	1.999997624	-2.643245593 Hartree
37	CR(14)Br7	1464	1.999695514	-2.656856241 Hartree
38	CR(1)Br9	1465	2.000000000	-476.762255275 Hartree
39	CR(2)Br9	1466	1.999970346	-67.804329854 Hartree
40	CR(3)Br9	1467	1.999764975	-8.489575990 Hartree
41	CR(4)Br9	1468	1.999998913	-56.403432447 Hartree
42	CR(5)Br9	1469	1.999989826	-6.536828636 Hartree
43	CR(6)Br9	1470	1.999974617	-56.405998320 Hartree
44	CR(7)Br9	1471	1.999895128	-6.544256947 Hartree
45	CR(8)Br9	1472	1.999985998	-56.404201049 Hartree
46	CR(9)Br9	1473	1.999954885	-6.539088658 Hartree
47	CR(10)Br9	1474	1.999959446	-2.663961333 Hartree
48	CR(11)Br9	1475	1.999986625	-2.658424823 Hartree
49	CR(12)Br9	1476	1.999819192	-2.666266364 Hartree
50	CR(13)Br9	1477	1.999862196	-2.663875201 Hartree
51	CR(14)Br9	1478	1.999967694	-2.661880466 Hartree
52	CR(1)N10	1479	1.999442752	-14.207295949 Hartree
53	CR(1)Br13	1480	2.000000000	-476.762255277 Hartree
54	CR(2)Br13	1481	1.999970346	-67.804329853 Hartree
55	CR(3)Br13	1482	1.999764975	-8.489575990 Hartree
56	CR(4)Br13	1483	1.999998913	-56.403432447 Hartree
57	CR(5)Br13	1484	1.999989826	-6.536828636 Hartree
58	CR(6)Br13	1485	1.999974617	-56.405998320 Hartree
59	CR(7)Br13	1486	1.999895128	-6.544256947 Hartree
60	CR(8)Br13	1487	1.999985998	-56.404201049 Hartree
61	CR(9)Br13	1488	1.999954885	-6.539088658 Hartree
62	CR(10)Br13	1489	1.999959446	-2.663961333 Hartree
63	CR(11)Br13	1490	1.999986625	-2.658424823 Hartree
64	CR(12)Br13	1491	1.999819192	-2.666266364 Hartree
65	CR(13)Br13	1492	1.999862196	-2.663875201 Hartree
66	CR(14)Br13	1493	1.999967694	-2.661880466 Hartree
67	LP(1)Br7	1494	1.994212229	-0.953488556 Hartree
68	LP(2)Br7	1495	1.974318464	-0.294634520 Hartree
69	LP(3)Br7	1496	1.945425744	-0.292946224 Hartree
70	LP(1)Br9	1497	1.994209691	-0.962905059 Hartree
71	LP(2)Br9	1498	1.964145627	-0.310346848 Hartree
72	LP(3)Br9	1499	1.945242816	-0.305120908 Hartree
73	LP(1)N10	1500	1.771857094	-0.262858936 Hartree
74	LP(1)Br13	1501	1.994209691	-0.962905059 Hartree
75	LP(2)Br13	1502	1.964145627	-0.310346848 Hartree
76	LP(3)Br13	1503	1.945242816	-0.305120908 Hartree
77	RY*(1)C1	1504	0.005115161	1.174802719 Hartree
78	RY*(2)C1	1505	0.003954484	0.665816367 Hartree
79	RY*(3)C1	1506	0.000842996	1.265564947 Hartree
80	RY*(4)C1	1507	0.000826115	1.032357495 Hartree
81	RY*(5)C1	1508	0.000713000	1.271167467 Hartree
82	RY*(6)C1	1509	0.000117908	2.381875205 Hartree
83	RY*(7)C1	1510	0.000055284	3.463940172 Hartree
84	RY*(8)C1	1511	0.000048539	1.784422131 Hartree
85	RY*(9)C1	1512	0.000030544	2.398556410 Hartree
86	RY*(10)C1	1513	0.000016269	2.853581270 Hartree
87	RY*(1)C2	1514	0.006837827	0.869391695 Hartree
88	RY*(2)C2	1515	0.005839602	1.022169880 Hartree
89	RY*(3)C2	1516	0.001905031	1.075564633 Hartree
90	RY*(4)C2	1517	0.000705641	1.897699274 Hartree
91	RY*(5)C2	1518	0.000425534	2.365780174 Hartree
92	RY*(6)C2	1519	0.000376332	1.094111189 Hartree
93	RY*(7)C2	1520	0.000158637	2.092143593 Hartree
94	RY*(8)C2	1521	0.000123761	1.347122245 Hartree
95	RY*(9)C2	1522	0.000042836	2.973703578 Hartree
96	RY*(10)C2	1523	0.000007468	3.512738024 Hartree
97	RY*(1)C3	1524	0.006704523	1.050348129 Hartree
98	RY*(2)C3	1525	0.005021198	1.030202653 Hartree
99	RY*(3)C3	1526	0.002491728	1.877422599 Hartree
100	RY*(4)C3	1527	0.000719464	0.977180975 Hartree
101	RY*(5)C3	1528	0.000612009	1.803049152 Hartree
102	RY*(6)C3	1529	0.000458772	0.761894219 Hartree
103	RY*(7)C3	1530	0.000217234	2.576450074 Hartree
104	RY*(8)C3	1531	0.000202114	2.378480826 Hartree
105	RY*(9)C3	1532	0.000084221	3.736699704 Hartree
106	RY*(10)C3	1533	0.000017596	2.410057218 Hartree
107	RY*(1)C4	1534	0.006837827	0.869391695 Hartree
108	RY*(2)C4	1535	0.005839602	1.022169880 Hartree
109	RY*(3)C4	1536	0.001886986	1.062442928 Hartree
110	RY*(4)C4	1537	0.000726003	1.906649347 Hartree
111	RY*(5)C4	1538	0.000425534	2.365780174 Hartree
112	RY*(6)C4	1539	0.000376332	1.094111189 Hartree
113	RY*(7)C4	1540	0.000158637	2.092143593 Hartree
114	RY*(8)C4	1541	0.000125083	1.351486923 Hartree
115	RY*(9)C4	1542	0.000042836	2.973703577 Hartree
116	RY*(10)C4	1543	0.000007468	3.512738025 Hartree
117	RY*(1)C5	1544	0.005115161	1.174802719 Hartree
118	RY*(2)C5	1545	0.003954484	0.665816367 Hartree
119	RY*(3)C5	1546	0.000854390	1.259029212 Hartree
120	RY*(4)C5	1547	0.000826115	1.032357495 Hartree
121	RY*(5)C5	1548	0.000706897	1.278003789 Hartree
122	RY*(6)C5	1549	0.000117908	2.381875205 Hartree
123	RY*(7)C5	1550	0.000055284	3.463940174 Hartree
124	RY*(8)C5	1551	0.000048487	1.784114130 Hartree
125	RY*(9)C5	1552	0.000030544	2.398556411 Hartree
126	RY*(10)C5	1553	0.000016269	2.853581268 Hartree
127	RY*(1)C6	1554	0.007478366	0.765176714 Hartree
128	RY*(2)C6	1555	0.006536344	1.119004824 Hartree
129	RY*(3)C6	1556	0.002079208	1.090471662 Hartree
130	RY*(4)C6	1557	0.000754009	1.907137650 Hartree
131	RY*(5)C6	1558	0.000418405	2.380823296 Hartree
132	RY*(6)C6	1559	0.000363979	1.182517527 Hartree
133	RY*(7)C6	1560	0.000148013	2.026601643 Hartree
134	RY*(8)C6	1561	0.000057666	1.339444436 Hartree
135	RY*(9)C6	1562	0.000045987	2.830448303 Hartree
136	RY*(10)C6	1563	0.000003867	3.522743440 Hartree
137	RY*(1)Br7	1564	0.003090388	0.535625258 Hartree
138	RY*(2)Br7	1565	0.001245000	0.710795497 Hartree
139	RY*(3)Br7	1566	0.000437839	0.514256043 Hartree
140	RY*(4)Br7	1567	0.000090425	0.477355593 Hartree
141	RY*(5)Br7	1568	0.000063154	0.779310839 Hartree
142	RY*(6)Br7	1569	0.000033689	0.711802449 Hartree
143	RY*(7)Br7	1570	0.000027033	1.276064344 Hartree
144	RY*(8)Br7	1571	0.000021681	0.580437115 Hartree
145	RY*(9)Br7	1572	0.000020242	0.816281361 Hartree
146	RY*(10)Br7	1573	0.000000171	32.781705016 Hartree
147	RY*(11)Br7	1574	0.000006869	1.055332422 Hartree
148	RY*(12)Br7	1575	0.000000342	48.107282487 Hartree
149	RY*(1)H8	1576	0.001234412	0.559167072 Hartree
150	RY*(1)Br9	1577	0.003243963	0.517001598 Hartree
151	RY*(2)Br9	1578	0.001185920	0.712103013 Hartree
152	RY*(3)Br9	1579	0.000550450	0.512600442 Hartree
153	RY*(4)Br9	1580	0.000171337	0.508747733 Hartree
154	RY*(5)Br9	1581	0.000124088	0.795101186 Hartree
155	RY*(6)Br9	1582	0.000055392	0.543114956 Hartree
156	RY*(7)Br9	1583	0.000033156	0.752238324 Hartree
157	RY*(8)Br9	1584	0.000032585	0.883345266 Hartree
158	RY*(9)Br9	1585	0.000029584	0.803614593 Hartree
159	RY*(10)Br9	1586	0.000000168	29.832093054 Hartree
160	RY*(11)Br9	1587	0.000009605	1.307838975 Hartree
161	RY*(12)Br9	1588	0.000000603	51.610152996 Hartree
162	RY*(1)N10	1589	0.002697765	0.781399273 Hartree
163	RY*(2)N10	1590	0.001691981	1.547149271 Hartree
164	RY*(3)N10	1591	0.000426744	0.757793730 Hartree
165	RY*(4)N10	1592	0.000195598	1.502657700 Hartree
166	RY*(5)N10	1593	0.000061301	2.116872090 Hartree
167	RY*(6)N10	1594	0.000015775	1.825432960 Hartree
168	RY*(7)N10	1595	0.000020867	1.637273234 Hartree
169	RY*(8)N10	1596	0.000019966	2.272978539 Hartree
170	RY*(9)N10	1597	0.000014536	2.366385365 Hartree
171	RY*(10)N10	1598	0.000001158	3.618273972 Hartree
172	RY*(1)H11	1599	0.002165138	0.581887777 Hartree
173	RY*(1)H12	1600	0.002165138	0.581887777 Hartree
174	RY*(1)Br13	1601	0.003243963	0.517001598 Hartree
175	RY*(2)Br13	1602	0.001185920	0.712103013 Hartree
176	RY*(3)Br13	1603	0.000550450	0.512600442 Hartree
177	RY*(4)Br13	1604	0.000171337	0.508747733 Hartree
178	RY*(5)Br13	1605	0.000124088	0.795101187 Hartree
179	RY*(6)Br13	1606	0.000055392	0.543114956 Hartree
180	RY*(7)Br13	1607	0.000033156	0.752238323 Hartree
181	RY*(8)Br13	1608	0.000032585	0.883345269 Hartree
182	RY*(9)Br13	1609	0.000029584	0.803614595 Hartree
183	RY*(10)Br13	1610	0.000000168	29.832093444 Hartree
184	RY*(11)Br13	1611	0.000009605	1.307838978 Hartree
185	RY*(12)Br13	1612	0.000000603	51.610152598 Hartree
186	RY*(1)H14	1613	0.001234412	0.559167072 Hartree
187	BD*(1)C1-C2		0.022275184	0.559024264 Hartree
188	BD*(2)C1-C2		0.398122178	0.003793313 Hartree
189	BD*(1)C1-C6		0.026309259	0.556582277 Hartree
190	BD*(1)C1-H14		0.012627287	0.461167811 Hartree
191	BD*(1)C2-C3		0.035211743	0.516440343 Hartree
192	BD*(1)C2-Br13		0.029801538	0.073178991 Hartree
193	BD*(1)C3-C4		0.035211743	0.516440343 Hartree
194	BD*(2)C3-C4		0.481947571	-0.004645488 Hartree
195	BD*(1)C3-N10		0.017474191	0.470537201 Hartree
196	BD*(1)C4-C5		0.022275184	0.559024264 Hartree
197	BD*(1)C4-Br9		0.029801538	0.073178991 Hartree
198	BD*(1)C5-C6		0.026309259	0.556582277 Hartree
199	BD*(2)C5-C6		0.414045368	0.006163398 Hartree
200	BD*(1)C5-H8		0.012627287	0.461167811 Hartree
201	BD*(1)C6-Br7		0.028768397	0.086931375 Hartree
202	BD*(1)N10-H11		0.015886522	0.454712595 Hartree
203	BD*(1)N10-H12		0.015886522	0.454712595 Hartree

Quote

A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.

WebMO Job Summary

608897: 2,4,6-Tribromoaniline, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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