WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₁₀BrN
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2937.32086458 Hartree
Dipole Moment	4.0851 Debye
Server	batch (486587)
CPU time	89.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.4701872	0.11575298535
b	0.3667344	0.01223294283
c	0.3333123	0.01111810158

Molecular Orbitals

Display Range		- / 185
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.89702 Hartree
2	-	2	-61.85878 Hartree
3	-	2	-56.38008 Hartree
4	-	2	-56.37604 Hartree
5	-	2	-56.37591 Hartree
6	-	2	-14.35774 Hartree
7	-	2	-10.23130 Hartree
8	-	2	-10.22702 Hartree
9	-	2	-10.22283 Hartree
10	-	2	-10.22282 Hartree
11	-	2	-10.19409 Hartree
12	-	2	-10.19409 Hartree
13	-	2	-10.18768 Hartree
14	-	2	-10.18767 Hartree
15	-	2	-8.57017 Hartree
16	-	2	-6.52402 Hartree
17	-	2	-6.51135 Hartree
18	-	2	-6.51129 Hartree
19	-	2	-2.63975 Hartree
20	-	2	-2.63609 Hartree
21	-	2	-2.63606 Hartree
22	-	2	-2.62595 Hartree
23	-	2	-2.62595 Hartree
24	-	2	-0.95113 Hartree
25	-	2	-0.85574 Hartree
26	-	2	-0.78549 Hartree
27	-	2	-0.75351 Hartree
28	-	2	-0.72640 Hartree
29	-	2	-0.72299 Hartree
30	-	2	-0.65235 Hartree
31	-	2	-0.60939 Hartree
32	-	2	-0.57415 Hartree
33	-	2	-0.52941 Hartree
34	-	2	-0.48709 Hartree
35	-	2	-0.46898 Hartree
36	-	2	-0.45825 Hartree
37	-	2	-0.45260 Hartree
38	-	2	-0.42979 Hartree
39	-	2	-0.42566 Hartree
40	-	2	-0.41290 Hartree
41	-	2	-0.40020 Hartree
42	-	2	-0.38842 Hartree
43	-	2	-0.37599 Hartree
44	-	2	-0.35450 Hartree
45	-	2	-0.34463 Hartree
46	-	2	-0.31453 Hartree
47	-	2	-0.27411 Hartree
48	-	2	-0.26247 Hartree
49	-	2	-0.25228 Hartree
50	-	2	-0.19093 Hartree
51	-	0	-0.00231 Hartree
52	-	0	0.01178 Hartree
53	-	0	0.01918 Hartree
54	-	0	0.08585 Hartree
55	-	0	0.10336 Hartree
56	-	0	0.12011 Hartree
57	-	0	0.12838 Hartree
58	-	0	0.15025 Hartree
59	-	0	0.15473 Hartree
60	-	0	0.16527 Hartree
61	-	0	0.16633 Hartree
62	-	0	0.17318 Hartree
63	-	0	0.17363 Hartree
64	-	0	0.18798 Hartree
65	-	0	0.21830 Hartree
66	-	0	0.24292 Hartree
67	-	0	0.24413 Hartree
68	-	0	0.29359 Hartree
69	-	0	0.29449 Hartree
70	-	0	0.31906 Hartree
71	-	0	0.33066 Hartree
72	-	0	0.36859 Hartree
73	-	0	0.42741 Hartree
74	-	0	0.45245 Hartree
75	-	0	0.46452 Hartree
76	-	0	0.47713 Hartree
77	-	0	0.47802 Hartree
78	-	0	0.48848 Hartree
79	-	0	0.50051 Hartree
80	-	0	0.50270 Hartree
81	-	0	0.51420 Hartree
82	-	0	0.54335 Hartree
83	-	0	0.55205 Hartree
84	-	0	0.55400 Hartree
85	-	0	0.55726 Hartree
86	-	0	0.56480 Hartree
87	-	0	0.58271 Hartree
88	-	0	0.59678 Hartree
89	-	0	0.59928 Hartree
90	-	0	0.61544 Hartree
91	-	0	0.63832 Hartree
92	-	0	0.65230 Hartree
93	-	0	0.69156 Hartree
94	-	0	0.70908 Hartree
95	-	0	0.72210 Hartree
96	-	0	0.72973 Hartree
97	-	0	0.74201 Hartree
98	-	0	0.79670 Hartree
99	-	0	0.79976 Hartree
100	-	0	0.80133 Hartree
101	-	0	0.82402 Hartree
102	-	0	0.83305 Hartree
103	-	0	0.83489 Hartree
104	-	0	0.84885 Hartree
105	-	0	0.86694 Hartree
106	-	0	0.87095 Hartree
107	-	0	0.87928 Hartree
108	-	0	0.90941 Hartree
109	-	0	0.91527 Hartree
110	-	0	0.93786 Hartree
111	-	0	0.96068 Hartree
112	-	0	0.97216 Hartree
113	-	0	0.97872 Hartree
114	-	0	1.01386 Hartree
115	-	0	1.01866 Hartree
116	-	0	1.06004 Hartree
117	-	0	1.06150 Hartree
118	-	0	1.11876 Hartree
119	-	0	1.18090 Hartree
120	-	0	1.18976 Hartree
121	-	0	1.23480 Hartree
122	-	0	1.25384 Hartree
123	-	0	1.31199 Hartree
124	-	0	1.31645 Hartree
125	-	0	1.34797 Hartree
126	-	0	1.37542 Hartree
127	-	0	1.41046 Hartree
128	-	0	1.44448 Hartree
129	-	0	1.47728 Hartree
130	-	0	1.48804 Hartree
131	-	0	1.51499 Hartree
132	-	0	1.56124 Hartree
133	-	0	1.57091 Hartree
134	-	0	1.59224 Hartree
135	-	0	1.60322 Hartree
136	-	0	1.78264 Hartree
137	-	0	1.78487 Hartree
138	-	0	1.83585 Hartree
139	-	0	1.85068 Hartree
140	-	0	1.87843 Hartree
141	-	0	1.93290 Hartree
142	-	0	1.93777 Hartree
143	-	0	1.95197 Hartree
144	-	0	1.95857 Hartree
145	-	0	1.98507 Hartree
146	-	0	2.04642 Hartree
147	-	0	2.06330 Hartree
148	-	0	2.09656 Hartree
149	-	0	2.13524 Hartree
150	-	0	2.14116 Hartree
151	-	0	2.14275 Hartree
152	-	0	2.15088 Hartree
153	-	0	2.19400 Hartree
154	-	0	2.19668 Hartree
155	-	0	2.24968 Hartree
156	-	0	2.27172 Hartree
157	-	0	2.29263 Hartree
158	-	0	2.31149 Hartree
159	-	0	2.31345 Hartree
160	-	0	2.40427 Hartree
161	-	0	2.47424 Hartree
162	-	0	2.55944 Hartree
163	-	0	2.56759 Hartree
164	-	0	2.57671 Hartree
165	-	0	2.64032 Hartree
166	-	0	2.64057 Hartree
167	-	0	2.66474 Hartree
168	-	0	2.75533 Hartree
169	-	0	2.78781 Hartree
170	-	0	2.79963 Hartree
171	-	0	2.90192 Hartree
172	-	0	2.92253 Hartree
173	-	0	3.18649 Hartree
174	-	0	3.38933 Hartree
175	-	0	4.04193 Hartree
176	-	0	4.07829 Hartree
177	-	0	4.11556 Hartree
178	-	0	4.14095 Hartree
179	-	0	4.26115 Hartree
180	-	0	4.31865 Hartree
181	-	0	4.33062 Hartree
182	-	0	4.41660 Hartree
183	-	0	4.71109 Hartree
184	-	0	8.61973 Hartree
185	-	0	72.80385 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47192
2	N	-0.44562
3	C	-0.47192
4	H	0.22841
5	H	0.23444
6	H	0.21593
7	C	0.17656
8	C	-0.28062
9	C	-0.23072
10	C	-0.14052
11	C	-0.23072
12	C	-0.28062
13	H	0.23998
14	H	0.25254
15	Br	0.03348
16	H	0.25254
17	H	0.23998
18	H	0.22841
19	H	0.21593
20	H	0.23444

Natural Atomic Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994406	-10.222789824 Hartree
2	C1 Val(2s)	1.086160272	-0.198627514 Hartree
3	C1 Ryd(3s)	0.000950009	1.210519916 Hartree
4	C1 Ryd(4s)	0.000027163	4.232826658 Hartree
5	C1 Val(2p)	1.233920953	-0.101205421 Hartree
6	C1 Ryd(3p)	0.000812181	0.616180403 Hartree
7	C1 Val(2p)	1.152095577	-0.093249842 Hartree
8	C1 Ryd(3p)	0.002875064	0.744016860 Hartree
9	C1 Val(2p)	0.987447372	-0.065269123 Hartree
10	C1 Ryd(3p)	0.002040456	0.548069947 Hartree
11	C1 Ryd(3d)	0.000392723	1.834270991 Hartree
12	C1 Ryd(3d)	0.001938133	2.122745946 Hartree
13	C1 Ryd(3d)	0.000917618	2.084544176 Hartree
14	C1 Ryd(3d)	0.001529460	2.176266492 Hartree
15	C1 Ryd(3d)	0.000822574	2.083167119 Hartree
16	N2 Cor(1s)	1.999999684	-14.357696740 Hartree
17	N2 Val(2s)	1.181690764	-0.386120306 Hartree
18	N2 Ryd(3s)	0.000651874	1.886883722 Hartree
19	N2 Ryd(4s)	0.000013500	3.765944425 Hartree
20	N2 Val(2p)	1.723504933	-0.230890091 Hartree
21	N2 Ryd(3p)	0.004895732	0.901847479 Hartree
22	N2 Val(2p)	1.272194384	-0.185401128 Hartree
23	N2 Ryd(3p)	0.000917986	1.116826898 Hartree
24	N2 Val(2p)	1.256647506	-0.189359278 Hartree
25	N2 Ryd(3p)	0.001316535	1.398732897 Hartree
26	N2 Ryd(3d)	0.000545486	1.935321409 Hartree
27	N2 Ryd(3d)	0.000504345	1.956779887 Hartree
28	N2 Ryd(3d)	0.000649846	2.368757407 Hartree
29	N2 Ryd(3d)	0.001187625	2.337318603 Hartree
30	N2 Ryd(3d)	0.000896931	2.306148521 Hartree
31	C3 Cor(1s)	1.999994406	-10.222789824 Hartree
32	C3 Val(2s)	1.086160272	-0.198627514 Hartree
33	C3 Ryd(3s)	0.000950009	1.210519916 Hartree
34	C3 Ryd(4s)	0.000027163	4.232826658 Hartree
35	C3 Val(2p)	1.233920953	-0.101205421 Hartree
36	C3 Ryd(3p)	0.000812181	0.616180403 Hartree
37	C3 Val(2p)	1.152095577	-0.093249842 Hartree
38	C3 Ryd(3p)	0.002875064	0.744016860 Hartree
39	C3 Val(2p)	0.987447372	-0.065269123 Hartree
40	C3 Ryd(3p)	0.002040456	0.548069947 Hartree
41	C3 Ryd(3d)	0.000392723	1.834270991 Hartree
42	C3 Ryd(3d)	0.001938133	2.122745946 Hartree
43	C3 Ryd(3d)	0.000917618	2.084544176 Hartree
44	C3 Ryd(3d)	0.001529460	2.176266492 Hartree
45	C3 Ryd(3d)	0.000822574	2.083167119 Hartree
46	H4 Val(1s)	0.770091935	0.081542281 Hartree
47	H4 Ryd(2s)	0.001497745	0.678173791 Hartree
48	H5 Val(1s)	0.764967320	0.082426357 Hartree
49	H5 Ryd(2s)	0.000589826	0.648783290 Hartree
50	H6 Val(1s)	0.781518128	0.075442588 Hartree
51	H6 Ryd(2s)	0.002554245	0.655133605 Hartree
52	C7 Cor(1s)	1.999996377	-10.231262538 Hartree
53	C7 Val(2s)	0.832340212	-0.044563098 Hartree
54	C7 Ryd(3s)	0.000972988	1.014636910 Hartree
55	C7 Ryd(4s)	0.000083826	4.175639617 Hartree
56	C7 Val(2p)	0.980697589	-0.102378475 Hartree
57	C7 Ryd(3p)	0.001136315	0.677583403 Hartree
58	C7 Val(2p)	0.898093814	0.029580770 Hartree
59	C7 Ryd(3p)	0.003923967	1.104066457 Hartree
60	C7 Val(2p)	1.095384265	-0.013165437 Hartree
61	C7 Ryd(3p)	0.006081508	1.062705575 Hartree
62	C7 Ryd(3d)	0.001662177	1.975648354 Hartree
63	C7 Ryd(3d)	0.000578762	1.922628667 Hartree
64	C7 Ryd(3d)	0.000874047	2.532854584 Hartree
65	C7 Ryd(3d)	0.000760140	2.390805845 Hartree
66	C7 Ryd(3d)	0.000849150	2.402130566 Hartree
67	C8 Cor(1s)	1.999996380	-10.187659701 Hartree
68	C8 Val(2s)	0.951340705	-0.084233288 Hartree
69	C8 Ryd(3s)	0.000531107	1.264113484 Hartree
70	C8 Ryd(4s)	0.000058235	4.056431058 Hartree
71	C8 Val(2p)	1.072026830	-0.105454472 Hartree
72	C8 Ryd(3p)	0.000947818	0.638649864 Hartree
73	C8 Val(2p)	1.090421452	-0.009146115 Hartree
74	C8 Ryd(3p)	0.003139911	0.920481643 Hartree
75	C8 Val(2p)	1.154677528	-0.029939254 Hartree
76	C8 Ryd(3p)	0.004153516	1.069984985 Hartree
77	C8 Ryd(3d)	0.000492903	1.919687973 Hartree
78	C8 Ryd(3d)	0.000341093	1.838206422 Hartree
79	C8 Ryd(3d)	0.001003735	2.385465425 Hartree
80	C8 Ryd(3d)	0.000637934	2.371511743 Hartree
81	C8 Ryd(3d)	0.000847910	2.346949072 Hartree
82	C9 Cor(1s)	1.999996314	-10.194051778 Hartree
83	C9 Val(2s)	0.958297989	-0.083164128 Hartree
84	C9 Ryd(3s)	0.000864828	1.162976043 Hartree
85	C9 Ryd(4s)	0.000072441	4.127545894 Hartree
86	C9 Val(2p)	0.987972927	-0.100185283 Hartree
87	C9 Ryd(3p)	0.000624016	0.625904524 Hartree
88	C9 Val(2p)	1.095505804	-0.007183180 Hartree
89	C9 Ryd(3p)	0.005100583	0.807228885 Hartree
90	C9 Val(2p)	1.173637645	-0.039204588 Hartree
91	C9 Ryd(3p)	0.004991587	1.011807522 Hartree
92	C9 Ryd(3d)	0.000597229	1.902063765 Hartree
93	C9 Ryd(3d)	0.000404370	1.832886365 Hartree
94	C9 Ryd(3d)	0.001021632	2.347919991 Hartree
95	C9 Ryd(3d)	0.000707235	2.336175997 Hartree
96	C9 Ryd(3d)	0.000930072	2.297612305 Hartree
97	C10 Cor(1s)	1.999996486	-10.226982390 Hartree
98	C10 Val(2s)	0.947743190	-0.130972330 Hartree
99	C10 Ryd(3s)	0.000750462	1.180605418 Hartree
100	C10 Ryd(4s)	0.000050411	4.115088124 Hartree
101	C10 Val(2p)	1.121955921	-0.125639197 Hartree
102	C10 Ryd(3p)	0.001203203	0.656521052 Hartree
103	C10 Val(2p)	0.956551544	-0.099147953 Hartree
104	C10 Ryd(3p)	0.006252782	1.046343577 Hartree
105	C10 Val(2p)	1.093864910	-0.018991755 Hartree
106	C10 Ryd(3p)	0.007294625	0.788989167 Hartree
107	C10 Ryd(3d)	0.000833307	1.818191027 Hartree
108	C10 Ryd(3d)	0.000616039	1.947935584 Hartree
109	C10 Ryd(3d)	0.001039871	2.441768585 Hartree
110	C10 Ryd(3d)	0.001363991	2.079854710 Hartree
111	C10 Ryd(3d)	0.000999178	2.370913800 Hartree
112	C11 Cor(1s)	1.999996314	-10.194051778 Hartree
113	C11 Val(2s)	0.958297989	-0.083164128 Hartree
114	C11 Ryd(3s)	0.000864828	1.162976043 Hartree
115	C11 Ryd(4s)	0.000072441	4.127545894 Hartree
116	C11 Val(2p)	0.987972927	-0.100185283 Hartree
117	C11 Ryd(3p)	0.000624016	0.625904524 Hartree
118	C11 Val(2p)	1.095505804	-0.007183180 Hartree
119	C11 Ryd(3p)	0.005100583	0.807228885 Hartree
120	C11 Val(2p)	1.173637645	-0.039204588 Hartree
121	C11 Ryd(3p)	0.004991587	1.011807522 Hartree
122	C11 Ryd(3d)	0.000597229	1.902063765 Hartree
123	C11 Ryd(3d)	0.000404370	1.832886365 Hartree
124	C11 Ryd(3d)	0.001021632	2.347919991 Hartree
125	C11 Ryd(3d)	0.000707235	2.336175997 Hartree
126	C11 Ryd(3d)	0.000930072	2.297612305 Hartree
127	C12 Cor(1s)	1.999996380	-10.187659701 Hartree
128	C12 Val(2s)	0.951340705	-0.084233288 Hartree
129	C12 Ryd(3s)	0.000531107	1.264113484 Hartree
130	C12 Ryd(4s)	0.000058235	4.056431058 Hartree
131	C12 Val(2p)	1.072026830	-0.105454472 Hartree
132	C12 Ryd(3p)	0.000947818	0.638649864 Hartree
133	C12 Val(2p)	1.090421452	-0.009146115 Hartree
134	C12 Ryd(3p)	0.003139911	0.920481643 Hartree
135	C12 Val(2p)	1.154677528	-0.029939254 Hartree
136	C12 Ryd(3p)	0.004153516	1.069984985 Hartree
137	C12 Ryd(3d)	0.000492903	1.919687973 Hartree
138	C12 Ryd(3d)	0.000341093	1.838206422 Hartree
139	C12 Ryd(3d)	0.001003735	2.385465425 Hartree
140	C12 Ryd(3d)	0.000637934	2.371511743 Hartree
141	C12 Ryd(3d)	0.000847910	2.346949072 Hartree
142	H13 Val(1s)	0.759157613	0.106419272 Hartree
143	H13 Ryd(2s)	0.000858251	0.649893063 Hartree
144	H14 Val(1s)	0.746369190	0.113843442 Hartree
145	H14 Ryd(2s)	0.001085992	0.583734453 Hartree
146	Br15 Cor(1s)	2.000000000	-475.074410426 Hartree
147	Br15 Cor(2s)	1.999999898	-50.864523338 Hartree
148	Br15 Cor(3s)	1.999927985	-27.358400166 Hartree
149	Br15 Val(4s)	1.867226404	-0.690040070 Hartree
150	Br15 Ryd(5s)	0.002735155	0.505101076 Hartree
151	Br15 Ryd(6s)	0.000023212	1.874198210 Hartree
152	Br15 Ryd(8s)	0.000001473	49.361148695 Hartree
153	Br15 Ryd(7s)	0.000000164	31.647358932 Hartree
154	Br15 Cor(3p)	1.999999964	-22.404187509 Hartree
155	Br15 Cor(2p)	1.999998240	-40.482978685 Hartree
156	Br15 Val(4p)	1.947619481	-0.269982781 Hartree
157	Br15 Ryd(5p)	0.000894177	0.540343482 Hartree
158	Br15 Cor(3p)	1.999999707	-22.415466620 Hartree
159	Br15 Cor(2p)	1.999961010	-40.487692146 Hartree
160	Br15 Val(4p)	1.158599647	-0.215407436 Hartree
161	Br15 Ryd(5p)	0.003182149	0.547578535 Hartree
162	Br15 Cor(3p)	1.999999959	-22.404121277 Hartree
163	Br15 Cor(2p)	1.999989286	-40.482918742 Hartree
164	Br15 Val(4p)	1.975993407	-0.271442733 Hartree
165	Br15 Ryd(5p)	0.000844602	0.565226547 Hartree
166	Br15 Cor(3d)	1.999997404	-2.636106038 Hartree
167	Br15 Ryd(4d)	0.003031715	0.614997074 Hartree
168	Br15 Cor(3d)	1.999999211	-2.625945718 Hartree
169	Br15 Ryd(4d)	0.000075285	0.492823078 Hartree
170	Br15 Cor(3d)	1.999994973	-2.636072044 Hartree
171	Br15 Ryd(4d)	0.001017495	0.862917912 Hartree
172	Br15 Cor(3d)	1.999986822	-2.636310270 Hartree
173	Br15 Ryd(4d)	0.004078165	0.855044952 Hartree
174	Br15 Cor(3d)	1.999994546	-2.629359565 Hartree
175	Br15 Ryd(4d)	0.001348400	0.660487867 Hartree
176	H16 Val(1s)	0.746369190	0.113843442 Hartree
177	H16 Ryd(2s)	0.001085992	0.583734453 Hartree
178	H17 Val(1s)	0.759157613	0.106419272 Hartree
179	H17 Ryd(2s)	0.000858251	0.649893063 Hartree
180	H18 Val(1s)	0.770091935	0.081542281 Hartree
181	H18 Ryd(2s)	0.001497745	0.678173791 Hartree
182	H19 Val(1s)	0.781518128	0.075442588 Hartree
183	H19 Ryd(2s)	0.002554245	0.655133605 Hartree
184	H20 Val(1s)	0.764967320	0.082426357 Hartree
185	H20 Ryd(2s)	0.000589826	0.648783290 Hartree

Natural Hybrid Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994406	-10.222789824 Hartree
2	CR(1)N2 s(100.00%)	1.999999684	-14.357696740 Hartree
3	CR(1)C3 s(100.00%)	1.999994406	-10.222789824 Hartree
4	CR(1)C7 s(100.00%)	1.999996377	-10.231262538 Hartree
5	CR(1)C8 s(100.00%)	1.999996380	-10.187659701 Hartree
6	CR(1)C9 s(100.00%)	1.999996314	-10.194051778 Hartree
7	CR(1)C10 s(100.00%)	1.999996486	-10.226982390 Hartree
8	CR(1)C11 s(100.00%)	1.999996314	-10.194051778 Hartree
9	CR(1)C12 s(100.00%)	1.999996380	-10.187659701 Hartree
10	CR(1)Br15 s(100.00%)	2.000000000	-475.074410426 Hartree
11	CR(2)Br15 s(100.00%)	1.999999898	-50.864523338 Hartree
12	CR(3)Br15 s(100.00%)	1.999927985	-27.358400166 Hartree
13	CR(4)Br15 s(0.00%)p1.00(100.00%)	1.999999964	-22.404187509 Hartree
14	CR(5)Br15 s(0.00%)p1.00(100.00%)	1.999998240	-40.482978685 Hartree
15	CR(6)Br15 s(0.00%)p1.00(100.00%)	1.999999707	-22.415466620 Hartree
16	CR(7)Br15 s(0.00%)p1.00(100.00%)	1.999961010	-40.487692146 Hartree
17	CR(8)Br15 s(0.00%)p1.00(100.00%)	1.999999959	-22.404121277 Hartree
18	CR(9)Br15 s(0.00%)p1.00(100.00%)	1.999989286	-40.482918742 Hartree
19	CR(10)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997404	-2.636106038 Hartree
20	CR(11)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999211	-2.625945718 Hartree
21	CR(12)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994973	-2.636072044 Hartree
22	CR(13)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999986822	-2.636310270 Hartree
23	CR(14)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994546	-2.629359565 Hartree
24	LP(1)N2 s(2.30%)p42.39(97.68%)d0.01(0.01%)	1.741224617	-0.236970611 Hartree
25	LP(1)Br15 s(86.67%)p0.15(13.33%)d0.00(0.00%)	1.995137858	-0.666191589 Hartree
26	LP(2)Br15 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.976704496	-0.271488090 Hartree
27	LP(3)Br15 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.948491274	-0.270115418 Hartree
28	BD(1)C1(N2) 1s(24.61%)p3.06(75.25%)d0.01(0.14%)	0.764642230	-0.024465815 Hartree
29	BD(1)N2(C1) 2s(31.24%)p2.20(68.70%)d0.00(0.05%)	1.236688087	-0.257954855 Hartree
30	BD(1)C1(H18) 1s(25.15%)p2.97(74.76%)d0.00(0.09%)	1.235690397	-0.135553700 Hartree
31	BD(1)H18(C1) 18s(100.00%)	0.770082643	0.083577548 Hartree
32	BD(1)C1(H19) 1s(25.31%)p2.95(74.60%)d0.00(0.09%)	1.235433760	-0.137349732 Hartree
33	BD(1)H19(C1) 19s(100.00%)	0.781483776	0.079251785 Hartree
34	BD(1)C1(H20) 1s(24.98%)p3.00(74.93%)d0.00(0.09%)	1.230692203	-0.132481080 Hartree
35	BD(1)H20(C1) 20s(100.00%)	0.764967107	0.082731003 Hartree
36	BD(1)N2(C3) 2s(31.24%)p2.20(68.70%)d0.00(0.05%)	1.236688087	-0.257954855 Hartree
37	BD(1)C3(N2) 3s(24.61%)p3.06(75.25%)d0.01(0.14%)	0.764642230	-0.024465815 Hartree
38	BD(1)N2(C7) 2s(35.11%)p1.85(64.81%)d0.00(0.07%)	1.222253040	-0.233821291 Hartree
39	BD(1)C7(N2) 7s(29.90%)p2.34(70.00%)d0.00(0.10%)	0.791853901	0.025281350 Hartree
40	BD(1)C3(H4) 3s(25.15%)p2.97(74.76%)d0.00(0.09%)	1.235690397	-0.135553700 Hartree
41	BD(1)H4(C3) 4s(100.00%)	0.770082643	0.083577548 Hartree
42	BD(1)C3(H5) 3s(24.98%)p3.00(74.93%)d0.00(0.09%)	1.230692203	-0.132481080 Hartree
43	BD(1)H5(C3) 5s(100.00%)	0.764967107	0.082731003 Hartree
44	BD(1)C3(H6) 3s(25.31%)p2.95(74.60%)d0.00(0.09%)	1.235433760	-0.137349732 Hartree
45	BD(1)H6(C3) 6s(100.00%)	0.781483776	0.079251785 Hartree
46	BD(1)C7(C8) 7s(34.99%)p1.86(64.96%)d0.00(0.05%)	1.018313039	-0.021026031 Hartree
47	BD(1)C8(C7) 8s(34.62%)p1.89(65.31%)d0.00(0.07%)	0.977284573	-0.003671644 Hartree
48	BD(1)C7(C12) 7s(34.99%)p1.86(64.96%)d0.00(0.05%)	1.018313174	-0.021026604 Hartree
49	BD(1)C12(C7) 12s(34.62%)p1.89(65.31%)d0.00(0.07%)	0.977287185	-0.003672480 Hartree
50	BD(2)C7(C12) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980609389	-0.102575590 Hartree
51	BD(2)C12(C7) 12s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.072334903	-0.105406421 Hartree
52	BD(1)C8(C9) 8s(36.22%)p1.76(63.72%)d0.00(0.06%)	0.991147343	0.008213718 Hartree
53	BD(1)C9(C8) 9s(35.80%)p1.79(64.13%)d0.00(0.07%)	0.993178901	0.006862678 Hartree
54	BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.072350359	-0.105300851 Hartree
55	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.988250594	-0.100412225 Hartree
56	BD(1)C8(H17) 8s(29.08%)p2.44(70.84%)d0.00(0.07%)	1.231949787	-0.111627811 Hartree
57	BD(1)H17(C8) 17s(100.00%)	0.759156828	0.106978405 Hartree
58	BD(1)C9(C10) 9s(35.12%)p1.85(64.81%)d0.00(0.07%)	0.992890268	-0.002046371 Hartree
59	BD(1)C10(C9) 10s(39.08%)p1.56(60.86%)d0.00(0.06%)	1.012954872	-0.017660674 Hartree
60	BD(1)C9(H16) 9s(29.02%)p2.44(70.91%)d0.00(0.07%)	1.246561362	-0.116194364 Hartree
61	BD(1)H16(C9) 16s(100.00%)	0.746366662	0.114845698 Hartree
62	BD(1)C10(C11) 10s(39.08%)p1.56(60.86%)d0.00(0.06%)	1.012956187	-0.017661326 Hartree
63	BD(1)C11(C10) 11s(35.12%)p1.85(64.81%)d0.00(0.07%)	0.992890166	-0.002046789 Hartree
64	BD(2)C10(C11) 10s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.121887870	-0.124932042 Hartree
65	BD(2)C11(C10) 11s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.988151301	-0.099295980 Hartree
66	BD(1)C10(Br15) 10s(21.81%)p3.58(78.06%)d0.01(0.14%)	0.976743730	-0.200815264 Hartree
67	BD(1)Br15(C10) 15s(13.51%)p6.36(85.98%)d0.04(0.51%)	1.041513600	-0.224259682 Hartree
68	BD(1)C11(C12) 11s(35.80%)p1.79(64.13%)d0.00(0.07%)	0.993178279	0.006862867 Hartree
69	BD(1)C12(C11) 12s(36.22%)p1.76(63.72%)d0.00(0.06%)	0.991148034	0.008213136 Hartree
70	BD(1)C11(H14) 11s(29.02%)p2.44(70.91%)d0.00(0.07%)	1.246562361	-0.116194754 Hartree
71	BD(1)H14(C11) 14s(100.00%)	0.746366662	0.114845698 Hartree
72	BD(1)C12(H13) 12s(29.08%)p2.44(70.84%)d0.00(0.07%)	1.231940364	-0.111626766 Hartree
73	BD(1)H13(C12) 13s(100.00%)	0.759156828	0.106978405 Hartree
74	RY(1)C1 s(0.55%)p99.99(91.55%)d14.43(7.90%)	0.002644314	0.907152597 Hartree
75	RY(2)C1 s(4.51%)p7.59(34.20%)d13.60(61.29%)	0.001616159	1.552249179 Hartree
76	RY(3)C1 s(32.47%)p1.77(57.34%)d0.31(10.19%)	0.000721649	0.871003502 Hartree
77	RY(4)C1 s(7.38%)p8.42(62.12%)d4.13(30.50%)	0.000369150	1.169768231 Hartree
78	RY(5)C1 s(17.87%)p1.40(24.94%)d3.20(57.20%)	0.000081458	1.648574186 Hartree
79	RY(6)C1 s(1.98%)p1.99(3.94%)d47.63(94.09%)	0.000018406	2.100368289 Hartree
80	RY(7)C1 s(7.98%)p0.43(3.41%)d11.11(88.61%)	0.000011443	2.004963300 Hartree
81	RY(8)C1 s(47.83%)p0.09(4.32%)d1.00(47.85%)	0.000004400	2.822982686 Hartree
82	RY(9)C1 s(42.65%)p0.05(2.30%)d1.29(55.04%)	0.000002726	2.765938264 Hartree
83	RY(10)C1 s(36.74%)p0.45(16.35%)d1.28(46.92%)	0.000001262	1.781106701 Hartree
84	RY(1)N2 s(2.76%)p35.05(96.72%)d0.19(0.52%)	0.005037186	0.901513658 Hartree
85	RY(2)N2 s(0.00%)p1.00(82.33%)d0.21(17.67%)	0.001585316	1.684639452 Hartree
86	RY(3)N2 s(12.76%)p3.28(41.83%)d3.56(45.41%)	0.000781387	1.858722686 Hartree
87	RY(4)N2 s(74.08%)p0.35(25.60%)d0.00(0.32%)	0.000541125	1.812543198 Hartree
88	RY(5)N2 s(0.12%)p3.63(0.44%)d99.99(99.44%)	0.000341621	1.933791898 Hartree
89	RY(6)N2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000277785	1.937828821 Hartree
90	RY(7)N2 s(16.15%)p2.01(32.44%)d3.18(51.41%)	0.000107510	2.026402725 Hartree
91	RY(8)N2 s(0.00%)p1.00(17.63%)d4.67(82.37%)	0.000081435	2.100294344 Hartree
92	RY(9)N2 s(67.86%)p0.02(1.69%)d0.45(30.45%)	0.000007653	3.156564011 Hartree
93	RY(10)N2 s(26.37%)p0.05(1.34%)d2.74(72.29%)	0.000002597	2.557191265 Hartree
94	RY(1)C3 s(0.55%)p99.99(91.55%)d14.43(7.90%)	0.002644314	0.907152597 Hartree
95	RY(2)C3 s(4.51%)p7.59(34.20%)d13.60(61.29%)	0.001616159	1.552249179 Hartree
96	RY(3)C3 s(32.47%)p1.77(57.34%)d0.31(10.19%)	0.000721649	0.871003502 Hartree
97	RY(4)C3 s(7.38%)p8.42(62.12%)d4.13(30.50%)	0.000369150	1.169768232 Hartree
98	RY(5)C3 s(17.87%)p1.40(24.94%)d3.20(57.20%)	0.000081458	1.648574186 Hartree
99	RY(6)C3 s(1.98%)p1.99(3.94%)d47.63(94.09%)	0.000018406	2.100368289 Hartree
100	RY(7)C3 s(7.98%)p0.43(3.41%)d11.11(88.61%)	0.000011443	2.004963301 Hartree
101	RY(8)C3 s(47.83%)p0.09(4.32%)d1.00(47.85%)	0.000004400	2.822982696 Hartree
102	RY(9)C3 s(42.65%)p0.05(2.30%)d1.29(55.04%)	0.000002726	2.765938257 Hartree
103	RY(10)C3 s(36.74%)p0.45(16.35%)d1.28(46.92%)	0.000001262	1.781106697 Hartree
104	RY(1)H4 s(100.00%)	0.001507037	0.676138524 Hartree
105	RY(1)H5 s(100.00%)	0.000590038	0.648478644 Hartree
106	RY(1)H6 s(100.00%)	0.002588597	0.651324407 Hartree
107	RY(1)C7 s(0.00%)p1.00(94.58%)d0.06(5.42%)	0.006422774	1.171958416 Hartree
108	RY(2)C7 s(2.54%)p33.06(84.12%)d5.24(13.34%)	0.003621467	1.347825036 Hartree
109	RY(3)C7 s(6.68%)p4.69(31.32%)d9.28(62.00%)	0.002447090	1.525383822 Hartree
110	RY(4)C7 s(0.15%)p20.91(3.24%)d99.99(96.61%)	0.000701468	1.882138772 Hartree
111	RY(5)C7 s(3.35%)p18.96(63.53%)d9.89(33.12%)	0.000476524	1.196977020 Hartree
112	RY(6)C7 s(85.46%)p0.07(6.14%)d0.10(8.41%)	0.000424248	1.023335557 Hartree
113	RY(7)C7 s(0.00%)p1.00(5.45%)d17.36(94.55%)	0.000122581	2.421133477 Hartree
114	RY(8)C7 s(54.39%)p0.14(7.86%)d0.69(37.75%)	0.000090980	3.154030422 Hartree
115	RY(9)C7 s(45.73%)p0.08(3.59%)d1.11(50.69%)	0.000039976	3.191048027 Hartree
116	RY(10)C7 s(1.80%)p0.17(0.31%)d54.27(97.88%)	0.000002152	2.333690064 Hartree
117	RY(1)C8 s(0.05%)p99.99(92.95%)d99.99(7.00%)	0.003939561	1.282825917 Hartree
118	RY(2)C8 s(0.58%)p99.99(97.26%)d3.70(2.16%)	0.002162069	0.892780259 Hartree
119	RY(3)C8 s(0.41%)p99.99(90.95%)d21.34(8.65%)	0.000858955	0.731431519 Hartree
120	RY(4)C8 s(0.02%)p99.99(5.30%)d99.99(94.68%)	0.000573112	1.880659909 Hartree
121	RY(5)C8 s(98.52%)p0.01(0.99%)d0.01(0.50%)	0.000200671	1.058108562 Hartree
122	RY(6)C8 s(9.21%)p0.24(2.19%)d9.62(88.60%)	0.000082776	2.535636845 Hartree
123	RY(7)C8 s(83.72%)p0.01(0.97%)d0.18(15.31%)	0.000034410	3.894927417 Hartree
124	RY(8)C8 s(0.62%)p5.58(3.46%)d99.99(95.92%)	0.000022952	1.799270180 Hartree
125	RY(9)C8 s(4.16%)p1.45(6.01%)d21.59(89.83%)	0.000011655	2.388697802 Hartree
126	RY(10)C8 s(2.79%)p0.03(0.09%)d34.78(97.12%)	0.000002455	2.330756718 Hartree
127	RY(1)C9 s(0.02%)p99.99(94.84%)d99.99(5.14%)	0.005064766	1.212478761 Hartree
128	RY(2)C9 s(1.15%)p84.95(97.51%)d1.17(1.35%)	0.002854147	0.733490100 Hartree
129	RY(3)C9 s(0.01%)p1.00(25.60%)d2.91(74.40%)	0.000895306	1.602599232 Hartree
130	RY(4)C9 s(22.68%)p2.24(50.79%)d1.17(26.53%)	0.000427082	1.072101699 Hartree
131	RY(5)C9 s(59.03%)p0.33(19.51%)d0.36(21.46%)	0.000408569	1.211774206 Hartree
132	RY(6)C9 s(15.97%)p0.12(1.96%)d5.14(82.07%)	0.000096165	2.132573124 Hartree
133	RY(7)C9 s(98.85%)p0.00(0.07%)d0.01(1.08%)	0.000053451	4.219271900 Hartree
134	RY(8)C9 s(0.10%)p46.64(4.61%)d99.99(95.29%)	0.000025064	1.775639760 Hartree
135	RY(9)C9 s(1.85%)p2.85(5.27%)d50.28(92.88%)	0.000021636	2.162507481 Hartree
136	RY(10)C9 s(0.41%)p0.10(0.04%)d99.99(99.55%)	0.000001049	2.311738131 Hartree
137	RY(1)C10 s(0.00%)p1.00(96.96%)d0.03(3.04%)	0.006466587	0.810516537 Hartree
138	RY(2)C10 s(0.33%)p99.99(91.79%)d23.72(7.88%)	0.005963847	1.152379080 Hartree
139	RY(3)C10 s(0.00%)p1.00(60.64%)d0.65(39.36%)	0.001952898	1.089622812 Hartree
140	RY(4)C10 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000708452	1.945133835 Hartree
141	RY(5)C10 s(0.00%)p1.00(3.09%)d31.39(96.91%)	0.000402855	2.408958717 Hartree
142	RY(6)C10 s(66.17%)p0.06(4.06%)d0.45(29.77%)	0.000303103	1.249199480 Hartree
143	RY(7)C10 s(40.40%)p0.10(4.17%)d1.37(55.43%)	0.000080934	2.075142320 Hartree
144	RY(8)C10 s(0.08%)p99.99(39.13%)d99.99(60.79%)	0.000059725	1.387871598 Hartree
145	RY(9)C10 s(83.36%)p0.00(0.22%)d0.20(16.42%)	0.000036663	3.866245549 Hartree
146	RY(10)C10 s(9.69%)p0.00(0.00%)d9.32(90.30%)	0.000001708	2.447459186 Hartree
147	RY(1)C11 s(0.02%)p99.99(94.84%)d99.99(5.14%)	0.005064756	1.212478802 Hartree
148	RY(2)C11 s(1.15%)p84.95(97.51%)d1.17(1.35%)	0.002854148	0.733491165 Hartree
149	RY(3)C11 s(0.01%)p1.00(35.16%)d1.84(64.83%)	0.001027461	1.473327178 Hartree
150	RY(4)C11 s(75.08%)p0.07(5.42%)d0.26(19.50%)	0.000416134	1.276383760 Hartree
151	RY(5)C11 s(6.64%)p8.34(55.37%)d5.73(37.99%)	0.000386361	1.135066349 Hartree
152	RY(6)C11 s(15.97%)p0.12(1.96%)d5.14(82.07%)	0.000096165	2.132575170 Hartree
153	RY(7)C11 s(98.85%)p0.00(0.07%)d0.01(1.08%)	0.000053451	4.219244445 Hartree
154	RY(8)C11 s(0.10%)p46.76(4.56%)d99.99(95.34%)	0.000025088	1.776029001 Hartree
155	RY(9)C11 s(1.85%)p2.85(5.27%)d50.25(92.88%)	0.000021638	2.162725069 Hartree
156	RY(10)C11 s(0.41%)p0.10(0.04%)d99.99(99.55%)	0.000001049	2.311737828 Hartree
157	RY(1)C12 s(0.05%)p99.99(92.95%)d99.99(7.00%)	0.003940096	1.282858821 Hartree
158	RY(2)C12 s(0.58%)p99.99(97.26%)d3.70(2.16%)	0.002162169	0.892795491 Hartree
159	RY(3)C12 s(0.29%)p99.99(94.47%)d17.75(5.23%)	0.000854840	0.682163145 Hartree
160	RY(4)C12 s(0.16%)p10.64(1.74%)d99.99(98.09%)	0.000598178	1.930049245 Hartree
161	RY(5)C12 s(98.49%)p0.01(1.00%)d0.01(0.51%)	0.000200655	1.058212234 Hartree
162	RY(6)C12 s(9.21%)p0.24(2.19%)d9.62(88.60%)	0.000082776	2.535637829 Hartree
163	RY(7)C12 s(83.72%)p0.01(0.97%)d0.18(15.31%)	0.000034410	3.894861541 Hartree
164	RY(8)C12 s(0.62%)p5.59(3.47%)d99.99(95.90%)	0.000022959	1.799169573 Hartree
165	RY(9)C12 s(4.16%)p1.45(6.01%)d21.59(89.83%)	0.000011656	2.388700323 Hartree
166	RY(10)C12 s(2.79%)p0.03(0.09%)d34.79(97.12%)	0.000002455	2.330752869 Hartree
167	RY(1)H13 s(100.00%)	0.000859036	0.649333930 Hartree
168	RY(1)H14 s(100.00%)	0.001088520	0.582732196 Hartree
169	RY(1)Br15 s(0.00%)p1.00(16.46%)d5.08(83.54%)	0.003047904	0.557335221 Hartree
170	RY(2)Br15 s(0.00%)p1.00(40.79%)d1.45(59.21%)	0.001134287	0.678397058 Hartree
171	RY(3)Br15 s(13.58%)p4.75(64.44%)d1.62(21.98%)	0.000451718	0.529251010 Hartree
172	RY(4)Br15 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000075303	0.492883509 Hartree
173	RY(5)Br15 s(14.94%)p0.25(3.80%)d5.44(81.25%)	0.000049662	0.729412748 Hartree
174	RY(6)Br15 s(0.00%)p1.00(59.21%)d0.69(40.79%)	0.000016703	0.749732328 Hartree
175	RY(7)Br15 s(7.18%)p2.37(17.01%)d10.55(75.81%)	0.000017057	0.986370572 Hartree
176	RY(8)Br15 s(94.85%)p0.03(2.46%)d0.03(2.69%)	0.000016167	4.116264783 Hartree
177	RY(9)Br15 s(0.43%)p99.99(83.06%)d38.43(16.51%)	0.000011344	0.630362226 Hartree
178	RY(10)Br15 s(70.92%)p0.19(13.44%)d0.22(15.64%)	0.000003032	1.813196890 Hartree
179	RY(11)Br15 s(98.45%)p0.00(0.02%)d0.02(1.53%)	0.000000443	40.035791042 Hartree
180	RY(12)Br15 s(99.46%)p0.00(0.03%)d0.01(0.51%)	0.000000083	37.193410734 Hartree
181	RY(1)H16 s(100.00%)	0.001088520	0.582732196 Hartree
182	RY(1)H17 s(100.00%)	0.000859036	0.649333930 Hartree
183	RY(1)H18 s(100.00%)	0.001507037	0.676138524 Hartree
184	RY(1)H19 s(100.00%)	0.002588597	0.651324407 Hartree
185	RY(1)H20 s(100.00%)	0.000590038	0.648478644 Hartree

Natural Bond Orbitals

Display Range		- / 185
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994406	-10.222789824 Hartree
2	CR(1)N2	2	1.999999684	-14.357696740 Hartree
3	CR(1)C3	3	1.999994406	-10.222789824 Hartree
4	CR(1)C7	4	1.999996377	-10.231262538 Hartree
5	CR(1)C8	5	1.999996380	-10.187659701 Hartree
6	CR(1)C9	6	1.999996314	-10.194051778 Hartree
7	CR(1)C10	7	1.999996486	-10.226982390 Hartree
8	CR(1)C11	8	1.999996314	-10.194051778 Hartree
9	CR(1)C12	9	1.999996380	-10.187659701 Hartree
10	CR(1)Br15	10	2.000000000	-475.074410426 Hartree
11	CR(2)Br15	11	1.999999898	-50.864523338 Hartree
12	CR(3)Br15	12	1.999927985	-27.358400166 Hartree
13	CR(4)Br15	13	1.999999964	-22.404187509 Hartree
14	CR(5)Br15	14	1.999998240	-40.482978685 Hartree
15	CR(6)Br15	15	1.999999707	-22.415466620 Hartree
16	CR(7)Br15	16	1.999961010	-40.487692146 Hartree
17	CR(8)Br15	17	1.999999959	-22.404121277 Hartree
18	CR(9)Br15	18	1.999989286	-40.482918742 Hartree
19	CR(10)Br15	19	1.999997404	-2.636106038 Hartree
20	CR(11)Br15	20	1.999999211	-2.625945718 Hartree
21	CR(12)Br15	21	1.999994973	-2.636072044 Hartree
22	CR(13)Br15	22	1.999986822	-2.636310270 Hartree
23	CR(14)Br15	23	1.999994546	-2.629359565 Hartree
24	LP(1)N2	24	1.741224617	-0.236970611 Hartree
25	LP(1)Br15	25	1.995137858	-0.666191589 Hartree
26	LP(2)Br15	26	1.976704496	-0.271488090 Hartree
27	LP(3)Br15	27	1.948491274	-0.270115418 Hartree
28	BD(1)C1-N2	28, 29	1.988251620	-0.639714281 Hartree
29	BD(1)C1-H18	30, 31	1.990377008	-0.489244707 Hartree
30	BD(1)C1-H19	32, 33	1.993140030	-0.487450766 Hartree
31	BD(1)C1-H20	34, 35	1.990503384	-0.494940101 Hartree
32	BD(1)N2-C3	36, 37	1.988251620	-0.639714281 Hartree
33	BD(1)N2-C7	38, 39	1.985210906	-0.686135564 Hartree
34	BD(1)C3-H4	40, 41	1.990377008	-0.489244707 Hartree
35	BD(1)C3-H5	42, 43	1.990503384	-0.494940101 Hartree
36	BD(1)C3-H6	44, 45	1.993140030	-0.487450766 Hartree
37	BD(1)C7-C8	46, 47	1.974973203	-0.582355414 Hartree
38	BD(1)C7-C12	48, 49	1.974974217	-0.582357136 Hartree
39	BD(2)C7-C12	50, 51	1.625084329	-0.240963723 Hartree
40	BD(1)C8-C9	52, 53	1.970703192	-0.581193056 Hartree
41	BD(2)C8-C9	54, 55	1.717387617	-0.244559970 Hartree
42	BD(1)C8-H17	56, 57	1.979383195	-0.484069353 Hartree
43	BD(1)C9-C10	58, 59	1.981986602	-0.602556684 Hartree
44	BD(1)C9-H16	60, 61	1.980637481	-0.482490596 Hartree
45	BD(1)C10-C11	62, 63	1.981986938	-0.602555512 Hartree
46	BD(2)C10-C11	64, 65	1.695007640	-0.253047397 Hartree
47	BD(1)C10-Br15	66, 67	1.986699561	-0.531968585 Hartree
48	BD(1)C11-C12	68, 69	1.970702610	-0.581192961 Hartree
49	BD(1)C11-H14	70, 71	1.980637876	-0.482490677 Hartree
50	BD(1)C12-H13	72, 73	1.979375761	-0.484066801 Hartree
51	BD*(1)C1-N2		0.013078696	0.357293610 Hartree
52	BD*(1)C1-H18		0.015396032	0.437268555 Hartree
53	BD*(1)C1-H19		0.023777505	0.429352820 Hartree
54	BD*(1)C1-H20		0.005155926	0.445190024 Hartree
55	BD*(1)N2-C3		0.013078696	0.357293610 Hartree
56	BD*(1)N2-C7		0.028896035	0.477595623 Hartree
57	BD*(1)C3-H4		0.015396032	0.437268555 Hartree
58	BD*(1)C3-H5		0.005155926	0.445190024 Hartree
59	BD*(1)C3-H6		0.023777505	0.429352820 Hartree
60	BD*(1)C7-C8		0.020624409	0.557657739 Hartree
61	BD*(1)C7-C12		0.020626142	0.557658051 Hartree
62	BD*(2)C7-C12		0.427859963	0.032981713 Hartree
63	BD*(1)C8-C9		0.013623051	0.596269451 Hartree
64	BD*(2)C8-C9		0.343213335	0.038846895 Hartree
65	BD*(1)C8-H17		0.011723419	0.479419947 Hartree
66	BD*(1)C9-C10		0.023858538	0.582849638 Hartree
67	BD*(1)C9-H16		0.012290542	0.481141930 Hartree
68	BD*(1)C10-C11		0.023859415	0.582847396 Hartree
69	BD*(2)C10-C11		0.415031530	0.028819375 Hartree
70	BD*(1)C10-Br15		0.031557769	0.106893640 Hartree
71	BD*(1)C11-C12		0.013623702	0.596268964 Hartree
72	BD*(1)C11-H14		0.012291147	0.481141622 Hartree
73	BD*(1)C12-H13		0.011721430	0.479418440 Hartree
74	RY(1)C1	74	0.002644314	0.907152597 Hartree
75	RY(2)C1	75	0.001616159	1.552249179 Hartree
76	RY(3)C1	76	0.000721649	0.871003502 Hartree
77	RY(4)C1	77	0.000369150	1.169768231 Hartree
78	RY(5)C1	78	0.000081458	1.648574186 Hartree
79	RY(6)C1	79	0.000018406	2.100368289 Hartree
80	RY(7)C1	80	0.000011443	2.004963300 Hartree
81	RY(8)C1	81	0.000004400	2.822982686 Hartree
82	RY(9)C1	82	0.000002726	2.765938264 Hartree
83	RY(10)C1	83	0.000001262	1.781106701 Hartree
84	RY(1)N2	84	0.005037186	0.901513658 Hartree
85	RY(2)N2	85	0.001585316	1.684639452 Hartree
86	RY(3)N2	86	0.000781387	1.858722686 Hartree
87	RY(4)N2	87	0.000541125	1.812543198 Hartree
88	RY(5)N2	88	0.000341621	1.933791898 Hartree
89	RY(6)N2	89	0.000277785	1.937828821 Hartree
90	RY(7)N2	90	0.000107510	2.026402725 Hartree
91	RY(8)N2	91	0.000081435	2.100294344 Hartree
92	RY(9)N2	92	0.000007653	3.156564011 Hartree
93	RY(10)N2	93	0.000002597	2.557191265 Hartree
94	RY(1)C3	94	0.002644314	0.907152597 Hartree
95	RY(2)C3	95	0.001616159	1.552249179 Hartree
96	RY(3)C3	96	0.000721649	0.871003502 Hartree
97	RY(4)C3	97	0.000369150	1.169768232 Hartree
98	RY(5)C3	98	0.000081458	1.648574186 Hartree
99	RY(6)C3	99	0.000018406	2.100368289 Hartree
100	RY(7)C3	100	0.000011443	2.004963301 Hartree
101	RY(8)C3	101	0.000004400	2.822982696 Hartree
102	RY(9)C3	102	0.000002726	2.765938257 Hartree
103	RY(10)C3	103	0.000001262	1.781106697 Hartree
104	RY(1)H4	104	0.001507037	0.676138524 Hartree
105	RY(1)H5	105	0.000590038	0.648478644 Hartree
106	RY(1)H6	106	0.002588597	0.651324407 Hartree
107	RY(1)C7	107	0.006422774	1.171958416 Hartree
108	RY(2)C7	108	0.003621467	1.347825036 Hartree
109	RY(3)C7	109	0.002447090	1.525383822 Hartree
110	RY(4)C7	110	0.000701468	1.882138772 Hartree
111	RY(5)C7	111	0.000476524	1.196977020 Hartree
112	RY(6)C7	112	0.000424248	1.023335557 Hartree
113	RY(7)C7	113	0.000122581	2.421133477 Hartree
114	RY(8)C7	114	0.000090980	3.154030422 Hartree
115	RY(9)C7	115	0.000039976	3.191048027 Hartree
116	RY(10)C7	116	0.000002152	2.333690064 Hartree
117	RY(1)C8	117	0.003939561	1.282825917 Hartree
118	RY(2)C8	118	0.002162069	0.892780259 Hartree
119	RY(3)C8	119	0.000858955	0.731431519 Hartree
120	RY(4)C8	120	0.000573112	1.880659909 Hartree
121	RY(5)C8	121	0.000200671	1.058108562 Hartree
122	RY(6)C8	122	0.000082776	2.535636845 Hartree
123	RY(7)C8	123	0.000034410	3.894927417 Hartree
124	RY(8)C8	124	0.000022952	1.799270180 Hartree
125	RY(9)C8	125	0.000011655	2.388697802 Hartree
126	RY(10)C8	126	0.000002455	2.330756718 Hartree
127	RY(1)C9	127	0.005064766	1.212478761 Hartree
128	RY(2)C9	128	0.002854147	0.733490100 Hartree
129	RY(3)C9	129	0.000895306	1.602599232 Hartree
130	RY(4)C9	130	0.000427082	1.072101699 Hartree
131	RY(5)C9	131	0.000408569	1.211774206 Hartree
132	RY(6)C9	132	0.000096165	2.132573124 Hartree
133	RY(7)C9	133	0.000053451	4.219271900 Hartree
134	RY(8)C9	134	0.000025064	1.775639760 Hartree
135	RY(9)C9	135	0.000021636	2.162507481 Hartree
136	RY(10)C9	136	0.000001049	2.311738131 Hartree
137	RY(1)C10	137	0.006466587	0.810516537 Hartree
138	RY(2)C10	138	0.005963847	1.152379080 Hartree
139	RY(3)C10	139	0.001952898	1.089622812 Hartree
140	RY(4)C10	140	0.000708452	1.945133835 Hartree
141	RY(5)C10	141	0.000402855	2.408958717 Hartree
142	RY(6)C10	142	0.000303103	1.249199480 Hartree
143	RY(7)C10	143	0.000080934	2.075142320 Hartree
144	RY(8)C10	144	0.000059725	1.387871598 Hartree
145	RY(9)C10	145	0.000036663	3.866245549 Hartree
146	RY(10)C10	146	0.000001708	2.447459186 Hartree
147	RY(1)C11	147	0.005064756	1.212478802 Hartree
148	RY(2)C11	148	0.002854148	0.733491165 Hartree
149	RY(3)C11	149	0.001027461	1.473327178 Hartree
150	RY(4)C11	150	0.000416134	1.276383760 Hartree
151	RY(5)C11	151	0.000386361	1.135066349 Hartree
152	RY(6)C11	152	0.000096165	2.132575170 Hartree
153	RY(7)C11	153	0.000053451	4.219244445 Hartree
154	RY(8)C11	154	0.000025088	1.776029001 Hartree
155	RY(9)C11	155	0.000021638	2.162725069 Hartree
156	RY(10)C11	156	0.000001049	2.311737828 Hartree
157	RY(1)C12	157	0.003940096	1.282858821 Hartree
158	RY(2)C12	158	0.002162169	0.892795491 Hartree
159	RY(3)C12	159	0.000854840	0.682163145 Hartree
160	RY(4)C12	160	0.000598178	1.930049245 Hartree
161	RY(5)C12	161	0.000200655	1.058212234 Hartree
162	RY(6)C12	162	0.000082776	2.535637829 Hartree
163	RY(7)C12	163	0.000034410	3.894861541 Hartree
164	RY(8)C12	164	0.000022959	1.799169573 Hartree
165	RY(9)C12	165	0.000011656	2.388700323 Hartree
166	RY(10)C12	166	0.000002455	2.330752869 Hartree
167	RY(1)H13	167	0.000859036	0.649333930 Hartree
168	RY(1)H14	168	0.001088520	0.582732196 Hartree
169	RY(1)Br15	169	0.003047904	0.557335221 Hartree
170	RY(2)Br15	170	0.001134287	0.678397058 Hartree
171	RY(3)Br15	171	0.000451718	0.529251010 Hartree
172	RY(4)Br15	172	0.000075303	0.492883509 Hartree
173	RY(5)Br15	173	0.000049662	0.729412748 Hartree
174	RY(6)Br15	174	0.000016703	0.749732328 Hartree
175	RY(7)Br15	175	0.000017057	0.986370572 Hartree
176	RY(8)Br15	176	0.000016167	4.116264783 Hartree
177	RY(9)Br15	177	0.000011344	0.630362226 Hartree
178	RY(10)Br15	178	0.000003032	1.813196890 Hartree
179	RY(11)Br15	179	0.000000443	40.035791042 Hartree
180	RY(12)Br15	180	0.000000083	37.193410734 Hartree
181	RY(1)H16	181	0.001088520	0.582732196 Hartree
182	RY(1)H17	182	0.000859036	0.649333930 Hartree
183	RY(1)H18	183	0.001507037	0.676138524 Hartree
184	RY(1)H19	184	0.002588597	0.651324407 Hartree
185	RY(1)H20	185	0.000590038	0.648478644 Hartree

Quote

HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER

WebMO Job Summary

475108: C8H10NBr 4'-bromo-N,N-dimethylaniline, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote