WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₂H₄Br₂
Symmetry	C2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-5226.93840729 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413109)
CPU time	28 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	28.3888786	0.94695106039
b	0.5779292	0.01927764307
c	0.5704927	0.01902958813

Partial Charges

Atom	Symbol	Charge
1	C	-0.275119
2	Br	-0.053830
3	C	-0.275119
4	Br	-0.053830
5	H	0.164474
6	H	0.164474
7	H	0.164474
8	H	0.164474

Molecular Orbitals

Display Range		- / 184
Orbital	Symmetry	Occupancy	Energy	Actions
1	BU	2	-482.82141 Hartree
2	AG	2	-482.82141 Hartree
3	BU	2	-62.47580 Hartree
4	AG	2	-62.47579 Hartree
5	BU	2	-56.29563 Hartree
6	AG	2	-56.29563 Hartree
7	AG	2	-56.29171 Hartree
8	BU	2	-56.29171 Hartree
9	AU	2	-56.29160 Hartree
10	BG	2	-56.29160 Hartree
11	AG	2	-10.25071 Hartree
12	BU	2	-10.25045 Hartree
13	BU	2	-8.69445 Hartree
14	AG	2	-8.69444 Hartree
15	BU	2	-6.52557 Hartree
16	AG	2	-6.52556 Hartree
17	AG	2	-6.51301 Hartree
18	BU	2	-6.51301 Hartree
19	AU	2	-6.51265 Hartree
20	BG	2	-6.51265 Hartree
21	BU	2	-2.63578 Hartree
22	AG	2	-2.63574 Hartree
23	AG	2	-2.63231 Hartree
24	BU	2	-2.63227 Hartree
25	AU	2	-2.63199 Hartree
26	BG	2	-2.63198 Hartree
27	BU	2	-2.62202 Hartree
28	BG	2	-2.62201 Hartree
29	AG	2	-2.62201 Hartree
30	AU	2	-2.62201 Hartree
31	AG	2	-0.85735 Hartree
32	BU	2	-0.79919 Hartree
33	AG	2	-0.72178 Hartree
34	BU	2	-0.63855 Hartree
35	AU	2	-0.51307 Hartree
36	AG	2	-0.45154 Hartree
37	BU	2	-0.44149 Hartree
38	BG	2	-0.41837 Hartree
39	AG	2	-0.36796 Hartree
40	BU	2	-0.30095 Hartree
41	BG	2	-0.29804 Hartree
42	AG	2	-0.29481 Hartree
43	AU	2	-0.29279 Hartree
44	BU	0	-0.05298 Hartree
45	AG	0	-0.02455 Hartree
46	AG	0	0.00864 Hartree
47	BU	0	0.01821 Hartree
48	AU	0	0.02654 Hartree
49	BU	0	0.02877 Hartree
50	AG	0	0.05516 Hartree
51	AG	0	0.05774 Hartree
52	BG	0	0.06105 Hartree
53	BG	0	0.06814 Hartree
54	BU	0	0.07007 Hartree
55	AG	0	0.07152 Hartree
56	BU	0	0.08120 Hartree
57	AU	0	0.08681 Hartree
58	BU	0	0.10739 Hartree
59	AG	0	0.12429 Hartree
60	AG	0	0.14779 Hartree
61	AU	0	0.15039 Hartree
62	BU	0	0.15884 Hartree
63	BG	0	0.16975 Hartree
64	BU	0	0.20461 Hartree
65	BU	0	0.23665 Hartree
66	AG	0	0.28207 Hartree
67	AU	0	0.29981 Hartree
68	AG	0	0.31645 Hartree
69	BG	0	0.32304 Hartree
70	BU	0	0.32639 Hartree
71	AU	0	0.32908 Hartree
72	AG	0	0.33470 Hartree
73	BG	0	0.33816 Hartree
74	BU	0	0.35257 Hartree
75	AG	0	0.38316 Hartree
76	BU	0	0.39520 Hartree
77	AU	0	0.39790 Hartree
78	BG	0	0.41123 Hartree
79	BU	0	0.41170 Hartree
80	AG	0	0.41790 Hartree
81	AG	0	0.44634 Hartree
82	AU	0	0.47304 Hartree
83	BU	0	0.49060 Hartree
84	AG	0	0.49362 Hartree
85	BU	0	0.51191 Hartree
86	AU	0	0.57440 Hartree
87	BG	0	0.58953 Hartree
88	BU	0	0.60668 Hartree
89	AG	0	0.62487 Hartree
90	BU	0	0.66937 Hartree
91	AG	0	0.69403 Hartree
92	AG	0	0.72377 Hartree
93	BG	0	0.73255 Hartree
94	AU	0	0.78644 Hartree
95	BU	0	0.81616 Hartree
96	AG	0	0.84545 Hartree
97	BG	0	0.87105 Hartree
98	BU	0	0.87266 Hartree
99	BU	0	0.99469 Hartree
100	BG	0	1.03269 Hartree
101	AG	0	1.03668 Hartree
102	AU	0	1.14875 Hartree
103	AG	0	1.17990 Hartree
104	BU	0	1.22383 Hartree
105	AG	0	1.23344 Hartree
106	BU	0	1.31157 Hartree
107	BG	0	1.60298 Hartree
108	AU	0	1.61407 Hartree
109	BU	0	1.72608 Hartree
110	AU	0	1.75797 Hartree
111	AG	0	1.76807 Hartree
112	AG	0	1.81828 Hartree
113	BG	0	1.82045 Hartree
114	AU	0	1.82175 Hartree
115	BG	0	1.84548 Hartree
116	BU	0	1.84893 Hartree
117	BU	0	1.90752 Hartree
118	AG	0	1.91805 Hartree
119	AU	0	1.92170 Hartree
120	BU	0	1.95102 Hartree
121	BG	0	1.95817 Hartree
122	AG	0	1.97738 Hartree
123	BU	0	1.98585 Hartree
124	AG	0	2.03682 Hartree
125	AU	0	2.06299 Hartree
126	BG	0	2.11740 Hartree
127	AG	0	2.13365 Hartree
128	BU	0	2.18161 Hartree
129	AG	0	2.18881 Hartree
130	AU	0	2.24324 Hartree
131	BG	0	2.25965 Hartree
132	BU	0	2.27684 Hartree
133	AG	0	2.31928 Hartree
134	BU	0	2.42244 Hartree
135	AU	0	2.60984 Hartree
136	BU	0	2.70657 Hartree
137	AG	0	2.78037 Hartree
138	BG	0	2.78432 Hartree
139	BU	0	2.92638 Hartree
140	AG	0	3.02799 Hartree
141	AG	0	3.09517 Hartree
142	BG	0	3.17740 Hartree
143	AU	0	3.19407 Hartree
144	AG	0	3.26034 Hartree
145	AU	0	3.37945 Hartree
146	BU	0	3.38017 Hartree
147	BG	0	3.39917 Hartree
148	AG	0	3.48953 Hartree
149	BU	0	3.48986 Hartree
150	AG	0	3.69916 Hartree
151	BU	0	3.81334 Hartree
152	BG	0	4.15462 Hartree
153	AU	0	4.16611 Hartree
154	BU	0	4.38029 Hartree
155	AU	0	6.18172 Hartree
156	BG	0	6.19141 Hartree
157	AG	0	6.19221 Hartree
158	BU	0	6.21510 Hartree
159	BU	0	6.24655 Hartree
160	BG	0	6.25265 Hartree
161	AU	0	6.25630 Hartree
162	AG	0	6.30627 Hartree
163	AG	0	6.32092 Hartree
164	BU	0	6.33232 Hartree
165	AG	0	6.63533 Hartree
166	BU	0	6.85834 Hartree
167	AU	0	7.55211 Hartree
168	BG	0	7.55324 Hartree
169	BU	0	7.55613 Hartree
170	AG	0	7.57673 Hartree
171	AG	0	7.70335 Hartree
172	BU	0	7.71606 Hartree
173	AG	0	23.81809 Hartree
174	BU	0	23.85448 Hartree
175	AG	0	47.89842 Hartree
176	BU	0	48.03120 Hartree
177	BG	0	289.76048 Hartree
178	AU	0	289.76130 Hartree
179	BU	0	289.76357 Hartree
180	AG	0	289.78592 Hartree
181	AG	0	289.94633 Hartree
182	BU	0	289.960961020.685801020.85049 Hartree
183	AG	0	999.9 Hartree
184	BU	0	999.9 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.43048
2	Br	-0.01135
3	C	-0.43048
4	Br	-0.01135
5	H	0.22091
6	H	0.22091
7	H	0.22091
8	H	0.22091

Natural Atomic Orbitals

Display Range		- / 184
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999072331	-10.121345621 Hartree
2	C1 Val(2S)	1.122247451	-0.360778802 Hartree
3	C1 Ryd(3S)	0.003057118	0.443225059 Hartree
4	C1 Ryd(4S)	0.001181921	0.791917845 Hartree
5	C1 Ryd(5S)	0.000004269	23.444633879 Hartree
6	C1 Val(2p)	1.097528158	-0.165223280 Hartree
7	C1 Ryd(3p)	0.002442139	0.488136826 Hartree
8	C1 Ryd(4p)	0.000348514	0.534311901 Hartree
9	C1 Ryd(5p)	0.000103277	2.775030820 Hartree
10	C1 Val(2p)	0.946362280	-0.193423744 Hartree
11	C1 Ryd(4p)	0.003741912	0.551767200 Hartree
12	C1 Ryd(3p)	0.000975433	0.541291137 Hartree
13	C1 Ryd(5p)	0.000108526	2.727715870 Hartree
14	C1 Val(2p)	1.238269893	-0.144687236 Hartree
15	C1 Ryd(3p)	0.002706247	0.506098804 Hartree
16	C1 Ryd(4p)	0.000477348	0.584715143 Hartree
17	C1 Ryd(5p)	0.000142717	2.813097235 Hartree
18	C1 Ryd(3d)	0.003407445	1.279266669 Hartree
19	C1 Ryd(4d)	0.000087148	3.407231734 Hartree
20	C1 Ryd(3d)	0.002367040	1.245158215 Hartree
21	C1 Ryd(4d)	0.000144244	3.472295253 Hartree
22	C1 Ryd(3d)	0.001130374	0.953640429 Hartree
23	C1 Ryd(4d)	0.000151675	3.114992346 Hartree
24	C1 Ryd(3d)	0.001215557	1.035614494 Hartree
25	C1 Ryd(4d)	0.000159087	3.239542896 Hartree
26	C1 Ryd(3d)	0.002932148	1.171840153 Hartree
27	C1 Ryd(4d)	0.000112876	3.338469150 Hartree
28	Br2 Cor(1S)	1.999999998	-481.572626694 Hartree
29	Br2 Cor(2S)	1.999999901	-60.579750579 Hartree
30	Br2 Cor(3S)	1.999854190	-11.514425775 Hartree
31	Br2 Val(4S)	1.897647890	-1.012926299 Hartree
32	Br2 Ryd(6S)	0.002065688	0.928765050 Hartree
33	Br2 Ryd(5S)	0.000755456	0.291595609 Hartree
34	Br2 Ryd(7S)	0.000001756	14.698047358 Hartree
35	Br2 Ryd(8S)	0.000000075	98.222308891 Hartree
36	Br2 Ryd(9S)	0.000000000	962.179505041 Hartree
37	Br2 Cor(2p)	1.999999941	-56.081521022 Hartree
38	Br2 Cor(3p)	1.999973993	-6.720438053 Hartree
39	Br2 Val(4p)	1.765924389	-0.291117688 Hartree
40	Br2 Ryd(6p)	0.001472194	0.387216671 Hartree
41	Br2 Ryd(5p)	0.000188333	0.256236486 Hartree
42	Br2 Ryd(7p)	0.000006889	3.543776318 Hartree
43	Br2 Ryd(8p)	0.000000962	11.152305958 Hartree
44	Br2 Ryd(9p)	0.000000002	284.549104090 Hartree
45	Br2 Cor(2p)	1.999999883	-56.083475797 Hartree
46	Br2 Cor(3p)	1.999933368	-6.725706202 Hartree
47	Br2 Val(4p)	1.351948285	-0.268709060 Hartree
48	Br2 Ryd(6p)	0.002633861	0.401888586 Hartree
49	Br2 Ryd(5p)	0.000377180	0.237038820 Hartree
50	Br2 Ryd(7p)	0.000014650	3.797613816 Hartree
51	Br2 Ryd(8p)	0.000002271	11.072804858 Hartree
52	Br2 Ryd(9p)	0.000000005	284.552947241 Hartree
53	Br2 Cor(2p)	1.999999976	-56.080515368 Hartree
54	Br2 Cor(3p)	1.999988342	-6.717732179 Hartree
55	Br2 Val(4p)	1.982601626	-0.304090146 Hartree
56	Br2 Ryd(6p)	0.001006897	0.377534144 Hartree
57	Br2 Ryd(5p)	0.000163788	0.268799717 Hartree
58	Br2 Ryd(7p)	0.000005018	3.415772985 Hartree
59	Br2 Ryd(8p)	0.000000983	11.189641607 Hartree
60	Br2 Ryd(9p)	0.000000002	284.548180812 Hartree
61	Br2 Cor(3d)	1.999834749	-2.632042794 Hartree
62	Br2 Ryd(4d)	0.001911255	0.972678258 Hartree
63	Br2 Ryd(5d)	0.000029263	2.003181873 Hartree
64	Br2 Ryd(6d)	0.000002239	6.064171929 Hartree
65	Br2 Cor(3d)	1.999981746	-2.624370054 Hartree
66	Br2 Ryd(4d)	0.000429988	0.703211937 Hartree
67	Br2 Ryd(5d)	0.000037841	1.754598927 Hartree
68	Br2 Ryd(6d)	0.000000423	6.038594200 Hartree
69	Br2 Cor(3d)	1.999962627	-2.629500890 Hartree
70	Br2 Ryd(4d)	0.000642722	0.767003448 Hartree
71	Br2 Ryd(5d)	0.000047924	1.872753468 Hartree
72	Br2 Ryd(6d)	0.000001114	6.034133396 Hartree
73	Br2 Cor(3d)	1.999923726	-2.632137834 Hartree
74	Br2 Ryd(4d)	0.001265048	0.865485475 Hartree
75	Br2 Ryd(5d)	0.000007498	1.962296114 Hartree
76	Br2 Ryd(6d)	0.000001352	6.052735041 Hartree
77	Br2 Cor(3d)	1.999922784	-2.625152625 Hartree
78	Br2 Ryd(4d)	0.000766604	0.789628916 Hartree
79	Br2 Ryd(5d)	0.000012978	1.843791659 Hartree
80	Br2 Ryd(6d)	0.000000860	6.055742433 Hartree
81	C3 Cor(1S)	1.999072331	-10.121345621 Hartree
82	C3 Val(2S)	1.122247451	-0.360778802 Hartree
83	C3 Ryd(3S)	0.003057118	0.443225059 Hartree
84	C3 Ryd(4S)	0.001181921	0.791917845 Hartree
85	C3 Ryd(5S)	0.000004269	23.444633879 Hartree
86	C3 Val(2p)	1.097528158	-0.165223280 Hartree
87	C3 Ryd(3p)	0.002442139	0.488136826 Hartree
88	C3 Ryd(4p)	0.000348514	0.534311901 Hartree
89	C3 Ryd(5p)	0.000103277	2.775030820 Hartree
90	C3 Val(2p)	0.946362280	-0.193423744 Hartree
91	C3 Ryd(4p)	0.003741912	0.551767200 Hartree
92	C3 Ryd(3p)	0.000975433	0.541291137 Hartree
93	C3 Ryd(5p)	0.000108526	2.727715870 Hartree
94	C3 Val(2p)	1.238269893	-0.144687236 Hartree
95	C3 Ryd(3p)	0.002706247	0.506098804 Hartree
96	C3 Ryd(4p)	0.000477348	0.584715143 Hartree
97	C3 Ryd(5p)	0.000142717	2.813097235 Hartree
98	C3 Ryd(3d)	0.003407445	1.279266669 Hartree
99	C3 Ryd(4d)	0.000087148	3.407231734 Hartree
100	C3 Ryd(3d)	0.002367040	1.245158215 Hartree
101	C3 Ryd(4d)	0.000144244	3.472295253 Hartree
102	C3 Ryd(3d)	0.001130374	0.953640429 Hartree
103	C3 Ryd(4d)	0.000151675	3.114992346 Hartree
104	C3 Ryd(3d)	0.001215557	1.035614494 Hartree
105	C3 Ryd(4d)	0.000159087	3.239542896 Hartree
106	C3 Ryd(3d)	0.002932148	1.171840153 Hartree
107	C3 Ryd(4d)	0.000112876	3.338469150 Hartree
108	Br4 Cor(1S)	1.999999998	-481.572628219 Hartree
109	Br4 Cor(2S)	1.999999901	-60.579749054 Hartree
110	Br4 Cor(3S)	1.999854190	-11.514425775 Hartree
111	Br4 Val(4S)	1.897647890	-1.012926299 Hartree
112	Br4 Ryd(6S)	0.002065688	0.928765050 Hartree
113	Br4 Ryd(5S)	0.000755456	0.291595609 Hartree
114	Br4 Ryd(7S)	0.000001756	14.698047427 Hartree
115	Br4 Ryd(8S)	0.000000075	98.222266321 Hartree
116	Br4 Ryd(9S)	0.000000000	962.179547541 Hartree
117	Br4 Cor(2p)	1.999999941	-56.081521022 Hartree
118	Br4 Cor(3p)	1.999973993	-6.720438053 Hartree
119	Br4 Val(4p)	1.765924389	-0.291117688 Hartree
120	Br4 Ryd(6p)	0.001472194	0.387216671 Hartree
121	Br4 Ryd(5p)	0.000188333	0.256236486 Hartree
122	Br4 Ryd(7p)	0.000006889	3.543776318 Hartree
123	Br4 Ryd(8p)	0.000000962	11.152305946 Hartree
124	Br4 Ryd(9p)	0.000000002	284.549104102 Hartree
125	Br4 Cor(2p)	1.999999883	-56.083475797 Hartree
126	Br4 Cor(3p)	1.999933368	-6.725706202 Hartree
127	Br4 Val(4p)	1.351948285	-0.268709060 Hartree
128	Br4 Ryd(6p)	0.002633861	0.401888586 Hartree
129	Br4 Ryd(5p)	0.000377180	0.237038820 Hartree
130	Br4 Ryd(7p)	0.000014650	3.797613816 Hartree
131	Br4 Ryd(8p)	0.000002271	11.072804846 Hartree
132	Br4 Ryd(9p)	0.000000005	284.552947253 Hartree
133	Br4 Cor(2p)	1.999999976	-56.080515368 Hartree
134	Br4 Cor(3p)	1.999988342	-6.717732179 Hartree
135	Br4 Val(4p)	1.982601626	-0.304090146 Hartree
136	Br4 Ryd(6p)	0.001006897	0.377534144 Hartree
137	Br4 Ryd(5p)	0.000163788	0.268799717 Hartree
138	Br4 Ryd(7p)	0.000005018	3.415772985 Hartree
139	Br4 Ryd(8p)	0.000000983	11.189641594 Hartree
140	Br4 Ryd(9p)	0.000000002	284.548180824 Hartree
141	Br4 Cor(3d)	1.999834749	-2.632042794 Hartree
142	Br4 Ryd(4d)	0.001911255	0.972678258 Hartree
143	Br4 Ryd(5d)	0.000029263	2.003181873 Hartree
144	Br4 Ryd(6d)	0.000002239	6.064171929 Hartree
145	Br4 Cor(3d)	1.999981746	-2.624370054 Hartree
146	Br4 Ryd(4d)	0.000429988	0.703211937 Hartree
147	Br4 Ryd(5d)	0.000037841	1.754598927 Hartree
148	Br4 Ryd(6d)	0.000000423	6.038594200 Hartree
149	Br4 Cor(3d)	1.999962627	-2.629500890 Hartree
150	Br4 Ryd(4d)	0.000642722	0.767003448 Hartree
151	Br4 Ryd(5d)	0.000047924	1.872753468 Hartree
152	Br4 Ryd(6d)	0.000001114	6.034133396 Hartree
153	Br4 Cor(3d)	1.999923726	-2.632137834 Hartree
154	Br4 Ryd(4d)	0.001265048	0.865485475 Hartree
155	Br4 Ryd(5d)	0.000007498	1.962296115 Hartree
156	Br4 Ryd(6d)	0.000001352	6.052735041 Hartree
157	Br4 Cor(3d)	1.999922784	-2.625152625 Hartree
158	Br4 Ryd(4d)	0.000766604	0.789628916 Hartree
159	Br4 Ryd(5d)	0.000012978	1.843791659 Hartree
160	Br4 Ryd(6d)	0.000000860	6.055742433 Hartree
161	H5 Val(1S)	0.776733412	0.010263221 Hartree
162	H5 Ryd(2S)	0.001620103	0.577888878 Hartree
163	H5 Ryd(3S)	0.000169476	2.180495066 Hartree
164	H5 Ryd(2p)	0.000171156	2.248010564 Hartree
165	H5 Ryd(2p)	0.000152882	1.948847208 Hartree
166	H5 Ryd(2p)	0.000239142	2.493553158 Hartree
167	H6 Val(1S)	0.776733412	0.010263221 Hartree
168	H6 Ryd(2S)	0.001620103	0.577888878 Hartree
169	H6 Ryd(3S)	0.000169476	2.180495066 Hartree
170	H6 Ryd(2p)	0.000171156	2.248010564 Hartree
171	H6 Ryd(2p)	0.000152882	1.948847208 Hartree
172	H6 Ryd(2p)	0.000239142	2.493553158 Hartree
173	H7 Val(1S)	0.776733412	0.010263221 Hartree
174	H7 Ryd(2S)	0.001620103	0.577888878 Hartree
175	H7 Ryd(3S)	0.000169476	2.180495066 Hartree
176	H7 Ryd(2p)	0.000171156	2.248010564 Hartree
177	H7 Ryd(2p)	0.000152882	1.948847208 Hartree
178	H7 Ryd(2p)	0.000239142	2.493553158 Hartree
179	H8 Val(1S)	0.776733412	0.010263221 Hartree
180	H8 Ryd(2S)	0.001620103	0.577888878 Hartree
181	H8 Ryd(3S)	0.000169476	2.180495066 Hartree
182	H8 Ryd(2p)	0.000171156	2.248010564 Hartree
183	H8 Ryd(2p)	0.000152882	1.948847208 Hartree
184	H8 Ryd(2p)	0.000239142	2.493553158 Hartree

Natural Hybrid Orbitals

Display Range		- / 184
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(Br2) 1s(16.38%)p5.08(83.24%)d0.02(0.37%)	0.955497432	-0.273792116 Hartree
2	BD(1)Br2(C1) 2s(10.86%)p8.18(88.85%)d0.03(0.29%)	1.056680393	-0.291575726 Hartree
3	BD(1)C1(C3) 1s(32.21%)p2.10(67.63%)d0.00(0.16%)	1.005784564	-0.180070748 Hartree
4	BD(1)C3(C1) 3s(32.21%)p2.10(67.63%)d0.00(0.16%)	1.005784564	-0.180070748 Hartree
5	BD(1)C1(H7) 1s(25.81%)p2.87(74.06%)d0.01(0.13%)	1.228311663	-0.196302422 Hartree
6	BD(1)H7(C1) 7s(99.97%)p0.00(0.03%)	0.776950692	0.013166400 Hartree
7	BD(1)C1(H8) 1s(25.81%)p2.87(74.06%)d0.01(0.13%)	1.228311663	-0.196302422 Hartree
8	BD(1)H8(C1) 8s(99.97%)p0.00(0.03%)	0.776950692	0.013166400 Hartree
9	BD(1)C3(Br4) 3s(16.38%)p5.08(83.24%)d0.02(0.37%)	0.955497432	-0.273792116 Hartree
10	BD(1)Br4(C3) 4s(10.86%)p8.18(88.85%)d0.03(0.29%)	1.056680393	-0.291575726 Hartree
11	BD(1)C3(H5) 3s(25.81%)p2.87(74.06%)d0.01(0.13%)	1.228311663	-0.196302422 Hartree
12	BD(1)H5(C3) 5s(99.97%)p0.00(0.03%)	0.776950692	0.013166400 Hartree
13	BD(1)C3(H6) 3s(25.81%)p2.87(74.06%)d0.01(0.13%)	1.228311663	-0.196302422 Hartree
14	BD(1)H6(C3) 6s(99.97%)p0.00(0.03%)	0.776950692	0.013166400 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999074852	-10.121352283 Hartree
16	CR(1)Br2 s(100.00%)	1.999999998	-481.572625885 Hartree
17	CR(2)Br2 s(100.00%)	1.999999901	-60.579745024 Hartree
18	CR(3)Br2 s(100.00%)p0.00(0.00%)	1.999853309	-11.514530880 Hartree
19	CR(4)Br2 s(0.00%)p1.00(100.00%)	1.999999941	-56.081520917 Hartree
20	CR(5)Br2 s(0.00%)p1.00(100.00%)	1.999973951	-6.720452358 Hartree
21	CR(6)Br2 s(0.00%)p1.00(100.00%)	1.999999884	-56.083475230 Hartree
22	CR(7)Br2 s(0.00%)p1.00(100.00%)	1.999933154	-6.725606630 Hartree
23	CR(8)Br2 s(0.00%)p1.00(100.00%)	1.999999976	-56.080515408 Hartree
24	CR(9)Br2 s(0.00%)p1.00(100.00%)	1.999988300	-6.717759931 Hartree
25	CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999837113	-2.632043556 Hartree
26	CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999981677	-2.624370144 Hartree
27	CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999962485	-2.629501154 Hartree
28	CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999922834	-2.632137903 Hartree
29	CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999922503	-2.625152588 Hartree
30	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999074852	-10.121352283 Hartree
31	CR(1)Br4 s(100.00%)	1.999999998	-481.572627411 Hartree
32	CR(2)Br4 s(100.00%)	1.999999901	-60.579743498 Hartree
33	CR(3)Br4 s(100.00%)p0.00(0.00%)	1.999853309	-11.514530880 Hartree
34	CR(4)Br4 s(0.00%)p1.00(100.00%)	1.999999941	-56.081520917 Hartree
35	CR(5)Br4 s(0.00%)p1.00(100.00%)	1.999973951	-6.720452359 Hartree
36	CR(6)Br4 s(0.00%)p1.00(100.00%)	1.999999884	-56.083475230 Hartree
37	CR(7)Br4 s(0.00%)p1.00(100.00%)	1.999933154	-6.725606631 Hartree
38	CR(8)Br4 s(0.00%)p1.00(100.00%)	1.999999976	-56.080515407 Hartree
39	CR(9)Br4 s(0.00%)p1.00(100.00%)	1.999988300	-6.717759931 Hartree
40	CR(10)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999837113	-2.632043556 Hartree
41	CR(11)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999981677	-2.624370144 Hartree
42	CR(12)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999962485	-2.629501154 Hartree
43	CR(13)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999922834	-2.632137903 Hartree
44	CR(14)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999922503	-2.625152588 Hartree
45	LP(1)Br2 s(87.80%)p0.14(12.20%)d0.00(0.00%)	1.998161616	-0.954240691 Hartree
46	LP(2)Br2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.983217568	-0.304170815 Hartree
47	LP(3)Br2 s(1.50%)p65.76(98.49%)d0.01(0.01%)	1.968869180	-0.314792190 Hartree
48	LP(1)Br4 s(87.80%)p0.14(12.20%)d0.00(0.00%)	1.998161616	-0.954240691 Hartree
49	LP(2)Br4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.983217568	-0.304170815 Hartree
50	LP(3)Br4 s(1.50%)p65.76(98.49%)d0.01(0.01%)	1.968869180	-0.314792190 Hartree
51	RY*(1)C1 s(17.79%)p3.75(66.66%)d0.87(15.55%)	0.004540005	0.570522044 Hartree
52	RY*(2)C1 s(0.00%)p1.00(78.32%)d0.28(21.68%)	0.002978424	0.574287109 Hartree
53	RY*(3)C1 s(9.29%)p6.76(62.81%)d3.00(27.90%)	0.002073355	0.699927650 Hartree
54	RY*(4)C1 s(0.00%)p1.00(20.46%)d3.89(79.54%)	0.001635826	1.162396667 Hartree
55	RY*(5)C1 s(34.33%)p0.83(28.60%)d1.08(37.07%)	0.001225908	0.738842304 Hartree
56	RY*(6)C1 s(21.26%)p2.14(45.51%)d1.56(33.22%)	0.000517517	1.250168690 Hartree
57	RY*(7)C1 s(30.28%)p0.71(21.57%)d1.59(48.15%)	0.000361943	1.156449338 Hartree
58	RY*(8)C1 s(49.95%)p0.51(25.32%)d0.49(24.72%)	0.000104016	1.118017902 Hartree
59	RY*(9)C1 s(13.74%)p6.27(86.18%)d0.01(0.08%)	0.000005646	2.163996579 Hartree
60	RY*(10)C1 s(2.92%)p28.88(84.18%)d4.43(12.90%)	0.000007632	0.557383579 Hartree
61	RY*(11)C1 s(0.00%)p1.00(98.74%)d0.01(1.26%)	0.000012443	0.601252669 Hartree
62	RY*(12)C1 s(5.16%)p16.08(82.94%)d2.31(11.90%)	0.000014639	0.753307453 Hartree
63	RY*(13)C1 s(11.82%)p7.40(87.47%)d0.06(0.71%)	0.000000668	2.401690198 Hartree
64	RY*(14)C1 s(0.79%)p3.70(2.91%)d99.99(96.30%)	0.000001958	3.389088655 Hartree
65	RY*(15)C1 s(0.00%)p1.00(11.91%)d7.40(88.09%)	0.000001024	1.166323533 Hartree
66	RY*(16)C1 s(0.00%)p1.00(1.71%)d57.56(98.29%)	0.000000944	3.340934390 Hartree
67	RY*(17)C1 s(99.25%)p0.00(0.29%)d0.00(0.47%)	0.000000109	23.121907061 Hartree
68	RY*(18)C1 s(0.00%)p1.00(2.68%)d36.28(97.32%)	0.000003043	3.160730118 Hartree
69	RY*(19)C1 s(0.00%)p1.00(86.34%)d0.16(13.66%)	0.000003881	2.680006704 Hartree
70	RY*(20)C1 s(1.19%)p0.91(1.08%)d82.09(97.73%)	0.000002271	3.249745445 Hartree
71	RY*(21)C1 s(0.97%)p4.50(4.36%)d97.63(94.67%)	0.000002937	1.305647210 Hartree
72	RY*(22)C1 s(1.05%)p0.90(0.95%)d93.25(98.00%)	0.000002765	3.279729063 Hartree
73	RY*(1)Br2 s(28.81%)p1.59(45.71%)d0.88(25.48%)	0.001541235	0.442618381 Hartree
74	RY*(2)Br2 s(0.00%)p1.00(44.81%)d1.23(55.19%)	0.001443704	0.597496802 Hartree
75	RY*(3)Br2 s(24.26%)p2.09(50.62%)d1.04(25.12%)	0.001309844	0.475885907 Hartree
76	RY*(4)Br2 s(15.48%)p2.72(42.11%)d2.74(42.41%)	0.000381478	0.500763459 Hartree
77	RY*(5)Br2 s(0.00%)p1.00(32.35%)d2.09(67.65%)	0.000267923	0.371412639 Hartree
78	RY*(6)Br2 s(23.73%)p2.73(64.78%)d0.48(11.50%)	0.000050482	0.931638413 Hartree
79	RY*(7)Br2 s(60.61%)p0.50(30.10%)d0.15(9.28%)	0.000002185	0.958847970 Hartree
80	RY*(8)Br2 s(0.94%)p99.99(98.80%)d0.27(0.25%)	0.000003077	3.333081166 Hartree
81	RY*(9)Br2 s(0.00%)p1.00(99.98%)d0.00(0.01%)	0.000000415	11.128906698 Hartree
82	RY*(10)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000002	284.544828252 Hartree
83	RY*(11)Br2 s(99.60%)p0.00(0.32%)d0.00(0.08%)	0.000000838	14.661883878 Hartree
84	RY*(12)Br2 s(39.49%)p1.53(60.35%)d0.00(0.16%)	0.000004077	0.288107640 Hartree
85	RY*(13)Br2 s(0.77%)p99.99(98.73%)d0.65(0.50%)	0.000007943	3.613946714 Hartree
86	RY*(14)Br2 s(0.07%)p99.99(99.86%)d0.90(0.06%)	0.000001169	11.145895340 Hartree
87	RY*(15)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000004	284.548479136 Hartree
88	RY*(16)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000068	98.236462400 Hartree
89	RY*(17)Br2 s(0.00%)p1.00(70.79%)d0.41(29.21%)	0.000003238	0.389424575 Hartree
90	RY*(18)Br2 s(0.00%)p1.00(99.43%)d0.01(0.57%)	0.000001636	3.458610123 Hartree
91	RY*(19)Br2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.000000218	11.199936869 Hartree
92	RY*(20)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	284.547715194 Hartree
93	RY*(21)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	962.178556478 Hartree
94	RY*(22)Br2 s(1.59%)p0.72(1.14%)d61.17(97.27%)	0.000001027	2.001791859 Hartree
95	RY*(23)Br2 s(0.03%)p4.75(0.15%)d99.99(99.82%)	0.000000242	6.055201149 Hartree
96	RY*(24)Br2 s(0.00%)p1.00(42.13%)d1.37(57.87%)	0.000003405	0.651039413 Hartree
97	RY*(25)Br2 s(0.00%)p1.00(4.09%)d23.45(95.91%)	0.000000622	1.807914096 Hartree
98	RY*(26)Br2 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000112	6.043761047 Hartree
99	RY*(27)Br2 s(0.64%)p83.20(52.92%)d73.02(46.44%)	0.000007103	0.618774902 Hartree
100	RY*(28)Br2 s(0.00%)p1.00(6.44%)d14.53(93.56%)	0.000000048	1.853318989 Hartree
101	RY*(29)Br2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000105	6.049703710 Hartree
102	RY*(30)Br2 s(0.39%)p99.99(39.56%)d99.99(60.05%)	0.000006072	0.736653190 Hartree
103	RY*(31)Br2 s(1.39%)p3.08(4.28%)d68.02(94.34%)	0.000000991	1.875801005 Hartree
104	RY*(32)Br2 s(0.02%)p4.91(0.11%)d99.99(99.87%)	0.000000384	6.024469445 Hartree
105	RY*(33)Br2 s(1.56%)p2.58(4.01%)d60.69(94.44%)	0.000004487	0.829438463 Hartree
106	RY*(34)Br2 s(0.44%)p15.44(6.85%)d99.99(92.70%)	0.000002382	1.697241242 Hartree
107	RY*(35)Br2 s(0.02%)p2.89(0.07%)d99.99(99.91%)	0.000000235	6.039462562 Hartree
108	RY*(1)C3 s(17.79%)p3.75(66.66%)d0.87(15.55%)	0.004540005	0.570522044 Hartree
109	RY*(2)C3 s(0.00%)p1.00(78.32%)d0.28(21.68%)	0.002978424	0.574287109 Hartree
110	RY*(3)C3 s(9.29%)p6.76(62.81%)d3.00(27.90%)	0.002073355	0.699927650 Hartree
111	RY*(4)C3 s(0.00%)p1.00(20.46%)d3.89(79.54%)	0.001635826	1.162396667 Hartree
112	RY*(5)C3 s(34.33%)p0.83(28.60%)d1.08(37.07%)	0.001225908	0.738842304 Hartree
113	RY*(6)C3 s(21.26%)p2.14(45.51%)d1.56(33.22%)	0.000517517	1.250168690 Hartree
114	RY*(7)C3 s(30.28%)p0.71(21.57%)d1.59(48.15%)	0.000361943	1.156449339 Hartree
115	RY*(8)C3 s(49.95%)p0.51(25.32%)d0.49(24.72%)	0.000104016	1.118017901 Hartree
116	RY*(9)C3 s(13.74%)p6.27(86.18%)d0.01(0.08%)	0.000005646	2.163996580 Hartree
117	RY*(10)C3 s(2.92%)p28.88(84.18%)d4.43(12.90%)	0.000007632	0.557383579 Hartree
118	RY*(11)C3 s(0.00%)p1.00(98.74%)d0.01(1.26%)	0.000012443	0.601252670 Hartree
119	RY*(12)C3 s(5.16%)p16.08(82.94%)d2.31(11.90%)	0.000014639	0.753307451 Hartree
120	RY*(13)C3 s(11.82%)p7.40(87.47%)d0.06(0.71%)	0.000000668	2.401690199 Hartree
121	RY*(14)C3 s(0.79%)p3.70(2.91%)d99.99(96.30%)	0.000001958	3.389088656 Hartree
122	RY*(15)C3 s(0.00%)p1.00(11.91%)d7.40(88.09%)	0.000001024	1.166323532 Hartree
123	RY*(16)C3 s(0.00%)p1.00(1.71%)d57.56(98.29%)	0.000000944	3.340934390 Hartree
124	RY*(17)C3 s(99.25%)p0.00(0.29%)d0.00(0.47%)	0.000000109	23.121907061 Hartree
125	RY*(18)C3 s(0.00%)p1.00(2.68%)d36.28(97.32%)	0.000003043	3.160730118 Hartree
126	RY*(19)C3 s(0.00%)p1.00(86.34%)d0.16(13.66%)	0.000003881	2.680006704 Hartree
127	RY*(20)C3 s(1.19%)p0.91(1.08%)d82.09(97.73%)	0.000002271	3.249745445 Hartree
128	RY*(21)C3 s(0.97%)p4.50(4.36%)d97.63(94.67%)	0.000002937	1.305647210 Hartree
129	RY*(22)C3 s(1.05%)p0.90(0.95%)d93.25(98.00%)	0.000002765	3.279729063 Hartree
130	RY*(1)Br4 s(28.81%)p1.59(45.71%)d0.88(25.48%)	0.001541235	0.442618381 Hartree
131	RY*(2)Br4 s(0.00%)p1.00(44.81%)d1.23(55.19%)	0.001443704	0.597496802 Hartree
132	RY*(3)Br4 s(24.26%)p2.09(50.62%)d1.04(25.12%)	0.001309844	0.475885907 Hartree
133	RY*(4)Br4 s(15.48%)p2.72(42.11%)d2.74(42.41%)	0.000381478	0.500763459 Hartree
134	RY*(5)Br4 s(0.00%)p1.00(32.35%)d2.09(67.65%)	0.000267923	0.371412639 Hartree
135	RY*(6)Br4 s(23.73%)p2.73(64.78%)d0.48(11.50%)	0.000050482	0.931638414 Hartree
136	RY*(7)Br4 s(60.61%)p0.50(30.10%)d0.15(9.28%)	0.000002185	0.958847971 Hartree
137	RY*(8)Br4 s(0.94%)p99.99(98.80%)d0.27(0.25%)	0.000003077	3.333081165 Hartree
138	RY*(9)Br4 s(0.00%)p1.00(99.98%)d0.00(0.01%)	0.000000415	11.128906685 Hartree
139	RY*(10)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000002	284.544828264 Hartree
140	RY*(11)Br4 s(99.60%)p0.00(0.32%)d0.00(0.08%)	0.000000838	14.661883947 Hartree
141	RY*(12)Br4 s(39.49%)p1.53(60.35%)d0.00(0.16%)	0.000004077	0.288107640 Hartree
142	RY*(13)Br4 s(0.77%)p99.99(98.73%)d0.65(0.50%)	0.000007943	3.613946713 Hartree
143	RY*(14)Br4 s(0.07%)p99.99(99.86%)d0.90(0.06%)	0.000001169	11.145895328 Hartree
144	RY*(15)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000004	284.548479148 Hartree
145	RY*(16)Br4 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000068	98.236419829 Hartree
146	RY*(17)Br4 s(0.00%)p1.00(70.79%)d0.41(29.21%)	0.000003238	0.389424575 Hartree
147	RY*(18)Br4 s(0.00%)p1.00(99.43%)d0.01(0.57%)	0.000001636	3.458610123 Hartree
148	RY*(19)Br4 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.000000218	11.199936856 Hartree
149	RY*(20)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	284.547715206 Hartree
150	RY*(21)Br4 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	962.178598980 Hartree
151	RY*(22)Br4 s(1.59%)p0.72(1.14%)d61.17(97.27%)	0.000001027	2.001791859 Hartree
152	RY*(23)Br4 s(0.03%)p4.75(0.15%)d99.99(99.82%)	0.000000242	6.055201149 Hartree
153	RY*(24)Br4 s(0.00%)p1.00(42.13%)d1.37(57.87%)	0.000003405	0.651039413 Hartree
154	RY*(25)Br4 s(0.00%)p1.00(4.09%)d23.45(95.91%)	0.000000622	1.807914096 Hartree
155	RY*(26)Br4 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000112	6.043761047 Hartree
156	RY*(27)Br4 s(0.64%)p83.20(52.92%)d73.02(46.44%)	0.000007103	0.618774902 Hartree
157	RY*(28)Br4 s(0.00%)p1.00(6.44%)d14.53(93.56%)	0.000000048	1.853318989 Hartree
158	RY*(29)Br4 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000105	6.049703710 Hartree
159	RY*(30)Br4 s(0.39%)p99.99(39.56%)d99.99(60.05%)	0.000006072	0.736653190 Hartree
160	RY*(31)Br4 s(1.39%)p3.08(4.28%)d68.02(94.34%)	0.000000991	1.875801004 Hartree
161	RY*(32)Br4 s(0.02%)p4.91(0.11%)d99.99(99.87%)	0.000000384	6.024469445 Hartree
162	RY*(33)Br4 s(1.56%)p2.58(4.01%)d60.69(94.44%)	0.000004487	0.829438463 Hartree
163	RY*(34)Br4 s(0.44%)p15.44(6.85%)d99.99(92.70%)	0.000002382	1.697241242 Hartree
164	RY*(35)Br4 s(0.02%)p2.89(0.07%)d99.99(99.91%)	0.000000235	6.039462562 Hartree
165	RY*(1)H5 s(96.42%)p0.04(3.58%)	0.001689273	0.649329691 Hartree
166	RY*(2)H5 s(67.49%)p0.48(32.51%)	0.000211071	2.176740743 Hartree
167	RY*(3)H5 s(15.63%)p5.40(84.37%)	0.000108559	1.859455896 Hartree
168	RY*(4)H5 s(14.49%)p5.90(85.51%)	0.000070720	2.191015711 Hartree
169	RY*(5)H5 s(6.00%)p15.66(94.00%)	0.000055856	2.569349654 Hartree
170	RY*(1)H6 s(96.42%)p0.04(3.58%)	0.001689273	0.649329691 Hartree
171	RY*(2)H6 s(67.49%)p0.48(32.51%)	0.000211071	2.176740743 Hartree
172	RY*(3)H6 s(15.63%)p5.40(84.37%)	0.000108559	1.859455895 Hartree
173	RY*(4)H6 s(14.49%)p5.90(85.51%)	0.000070720	2.191015711 Hartree
174	RY*(5)H6 s(6.00%)p15.66(94.00%)	0.000055856	2.569349654 Hartree
175	RY*(1)H7 s(96.42%)p0.04(3.58%)	0.001689273	0.649329691 Hartree
176	RY*(2)H7 s(67.49%)p0.48(32.51%)	0.000211071	2.176740743 Hartree
177	RY*(3)H7 s(15.63%)p5.40(84.37%)	0.000108559	1.859455895 Hartree
178	RY*(4)H7 s(14.49%)p5.90(85.51%)	0.000070720	2.191015712 Hartree
179	RY*(5)H7 s(6.00%)p15.66(94.00%)	0.000055856	2.569349653 Hartree
180	RY*(1)H8 s(96.42%)p0.04(3.58%)	0.001689273	0.649329691 Hartree
181	RY*(2)H8 s(67.49%)p0.48(32.51%)	0.000211071	2.176740743 Hartree
182	RY*(3)H8 s(15.63%)p5.40(84.37%)	0.000108559	1.859455896 Hartree
183	RY*(4)H8 s(14.49%)p5.90(85.51%)	0.000070720	2.191015712 Hartree
184	RY*(5)H8 s(6.00%)p15.66(94.00%)	0.000055856	2.569349653 Hartree

Natural Bond Orbitals

Display Range		- / 184
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-Br2	1, 2	1.974046206	-0.590420266 Hartree
2	BD(1)C1-C3	3, 4	1.996503383	-0.710294264 Hartree
3	BD(1)C1-H7	5, 6	1.987679520	-0.557706438 Hartree
4	BD(1)C1-H8	7, 8	1.987679520	-0.557706438 Hartree
5	BD(1)C3-Br4	9, 10	1.974046206	-0.590420266 Hartree
6	BD(1)C3-H5	11, 12	1.987679520	-0.557706438 Hartree
7	BD(1)C3-H6	13, 14	1.987679520	-0.557706438 Hartree
8	CR(1)C1	15	1.999074852	-10.121352283 Hartree
9	CR(1)Br2	16	1.999999998	-481.572625885 Hartree
10	CR(2)Br2	17	1.999999901	-60.579745024 Hartree
11	CR(3)Br2	18	1.999853309	-11.514530880 Hartree
12	CR(4)Br2	19	1.999999941	-56.081520917 Hartree
13	CR(5)Br2	20	1.999973951	-6.720452358 Hartree
14	CR(6)Br2	21	1.999999884	-56.083475230 Hartree
15	CR(7)Br2	22	1.999933154	-6.725606630 Hartree
16	CR(8)Br2	23	1.999999976	-56.080515408 Hartree
17	CR(9)Br2	24	1.999988299	-6.717759928 Hartree
18	CR(10)Br2	25	1.999837113	-2.632043556 Hartree
19	CR(11)Br2	26	1.999981677	-2.624370144 Hartree
20	CR(12)Br2	27	1.999962485	-2.629501154 Hartree
21	CR(13)Br2	28	1.999922834	-2.632137903 Hartree
22	CR(14)Br2	29	1.999922503	-2.625152588 Hartree
23	CR(1)C3	30	1.999074852	-10.121352283 Hartree
24	CR(1)Br4	31	1.999999998	-481.572627411 Hartree
25	CR(2)Br4	32	1.999999901	-60.579743498 Hartree
26	CR(3)Br4	33	1.999853309	-11.514530880 Hartree
27	CR(4)Br4	34	1.999999941	-56.081520917 Hartree
28	CR(5)Br4	35	1.999973951	-6.720452359 Hartree
29	CR(6)Br4	36	1.999999884	-56.083475230 Hartree
30	CR(7)Br4	37	1.999933154	-6.725606631 Hartree
31	CR(8)Br4	38	1.999999976	-56.080515407 Hartree
32	CR(9)Br4	39	1.999988300	-6.717759931 Hartree
33	CR(10)Br4	40	1.999837113	-2.632043556 Hartree
34	CR(11)Br4	41	1.999981677	-2.624370144 Hartree
35	CR(12)Br4	42	1.999962485	-2.629501154 Hartree
36	CR(13)Br4	43	1.999922834	-2.632137903 Hartree
37	CR(14)Br4	44	1.999922503	-2.625152588 Hartree
38	LP(1)Br2	45	1.998161616	-0.954240691 Hartree
39	LP(2)Br2	46	1.983217567	-0.304170815 Hartree
40	LP(3)Br2	47	1.968869180	-0.314792190 Hartree
41	LP(1)Br4	48	1.998161616	-0.954240691 Hartree
42	LP(2)Br4	49	1.983217568	-0.304170815 Hartree
43	LP(3)Br4	50	1.968869180	-0.314792190 Hartree
44	RY*(1)C1	51	0.004540005	0.570522044 Hartree
45	RY*(2)C1	52	0.002978424	0.574287109 Hartree
46	RY*(3)C1	53	0.002073355	0.699927650 Hartree
47	RY*(4)C1	54	0.001635826	1.162396667 Hartree
48	RY*(5)C1	55	0.001225908	0.738842304 Hartree
49	RY*(6)C1	56	0.000517517	1.250168690 Hartree
50	RY*(7)C1	57	0.000361943	1.156449338 Hartree
51	RY*(8)C1	58	0.000104016	1.118017902 Hartree
52	RY*(9)C1	59	0.000005646	2.163996579 Hartree
53	RY*(10)C1	60	0.000007632	0.557383579 Hartree
54	RY*(11)C1	61	0.000012443	0.601252669 Hartree
55	RY*(12)C1	62	0.000014639	0.753307453 Hartree
56	RY*(13)C1	63	0.000000668	2.401690198 Hartree
57	RY*(14)C1	64	0.000001958	3.389088655 Hartree
58	RY*(15)C1	65	0.000001024	1.166323533 Hartree
59	RY*(16)C1	66	0.000000944	3.340934390 Hartree
60	RY*(17)C1	67	0.000000109	23.121907061 Hartree
61	RY*(18)C1	68	0.000003043	3.160730118 Hartree
62	RY*(19)C1	69	0.000003881	2.680006704 Hartree
63	RY*(20)C1	70	0.000002271	3.249745445 Hartree
64	RY*(21)C1	71	0.000002937	1.305647210 Hartree
65	RY*(22)C1	72	0.000002765	3.279729063 Hartree
66	RY*(1)Br2	73	0.001541235	0.442618381 Hartree
67	RY*(2)Br2	74	0.001443704	0.597496802 Hartree
68	RY*(3)Br2	75	0.001309844	0.475885907 Hartree
69	RY*(4)Br2	76	0.000381478	0.500763459 Hartree
70	RY*(5)Br2	77	0.000267923	0.371412639 Hartree
71	RY*(6)Br2	78	0.000050482	0.931638413 Hartree
72	RY*(7)Br2	79	0.000002185	0.958847970 Hartree
73	RY*(8)Br2	80	0.000003077	3.333081166 Hartree
74	RY*(9)Br2	81	0.000000415	11.128906698 Hartree
75	RY*(10)Br2	82	0.000000002	284.544828252 Hartree
76	RY*(11)Br2	83	0.000000838	14.661883878 Hartree
77	RY*(12)Br2	84	0.000004077	0.288107640 Hartree
78	RY*(13)Br2	85	0.000007943	3.613946714 Hartree
79	RY*(14)Br2	86	0.000001169	11.145895340 Hartree
80	RY*(15)Br2	87	0.000000004	284.548479136 Hartree
81	RY*(16)Br2	88	0.000000068	98.236462400 Hartree
82	RY*(17)Br2	89	0.000003238	0.389424575 Hartree
83	RY*(18)Br2	90	0.000001636	3.458610123 Hartree
84	RY*(19)Br2	91	0.000000218	11.199936869 Hartree
85	RY*(20)Br2	92	0.000000001	284.547715194 Hartree
86	RY*(21)Br2	93	0.000000000	962.178556478 Hartree
87	RY*(22)Br2	94	0.000001027	2.001791859 Hartree
88	RY*(23)Br2	95	0.000000242	6.055201149 Hartree
89	RY*(24)Br2	96	0.000003405	0.651039413 Hartree
90	RY*(25)Br2	97	0.000000622	1.807914096 Hartree
91	RY*(26)Br2	98	0.000000112	6.043761047 Hartree
92	RY*(27)Br2	99	0.000007103	0.618774902 Hartree
93	RY*(28)Br2	100	0.000000048	1.853318989 Hartree
94	RY*(29)Br2	101	0.000000105	6.049703710 Hartree
95	RY*(30)Br2	102	0.000006072	0.736653190 Hartree
96	RY*(31)Br2	103	0.000000991	1.875801005 Hartree
97	RY*(32)Br2	104	0.000000384	6.024469445 Hartree
98	RY*(33)Br2	105	0.000004487	0.829438463 Hartree
99	RY*(34)Br2	106	0.000002382	1.697241242 Hartree
100	RY*(35)Br2	107	0.000000235	6.039462562 Hartree
101	RY*(1)C3	108	0.004540005	0.570522044 Hartree
102	RY*(2)C3	109	0.002978424	0.574287109 Hartree
103	RY*(3)C3	110	0.002073355	0.699927650 Hartree
104	RY*(4)C3	111	0.001635826	1.162396667 Hartree
105	RY*(5)C3	112	0.001225908	0.738842304 Hartree
106	RY*(6)C3	113	0.000517517	1.250168690 Hartree
107	RY*(7)C3	114	0.000361943	1.156449339 Hartree
108	RY*(8)C3	115	0.000104016	1.118017901 Hartree
109	RY*(9)C3	116	0.000005646	2.163996580 Hartree
110	RY*(10)C3	117	0.000007632	0.557383579 Hartree
111	RY*(11)C3	118	0.000012443	0.601252670 Hartree
112	RY*(12)C3	119	0.000014639	0.753307451 Hartree
113	RY*(13)C3	120	0.000000668	2.401690199 Hartree
114	RY*(14)C3	121	0.000001958	3.389088656 Hartree
115	RY*(15)C3	122	0.000001024	1.166323532 Hartree
116	RY*(16)C3	123	0.000000944	3.340934390 Hartree
117	RY*(17)C3	124	0.000000109	23.121907061 Hartree
118	RY*(18)C3	125	0.000003043	3.160730118 Hartree
119	RY*(19)C3	126	0.000003881	2.680006704 Hartree
120	RY*(20)C3	127	0.000002271	3.249745445 Hartree
121	RY*(21)C3	128	0.000002937	1.305647210 Hartree
122	RY*(22)C3	129	0.000002765	3.279729063 Hartree
123	RY*(1)Br4	130	0.001541235	0.442618381 Hartree
124	RY*(2)Br4	131	0.001443704	0.597496802 Hartree
125	RY*(3)Br4	132	0.001309844	0.475885907 Hartree
126	RY*(4)Br4	133	0.000381478	0.500763459 Hartree
127	RY*(5)Br4	134	0.000267923	0.371412639 Hartree
128	RY*(6)Br4	135	0.000050482	0.931638414 Hartree
129	RY*(7)Br4	136	0.000002185	0.958847971 Hartree
130	RY*(8)Br4	137	0.000003077	3.333081165 Hartree
131	RY*(9)Br4	138	0.000000415	11.128906685 Hartree
132	RY*(10)Br4	139	0.000000002	284.544828264 Hartree
133	RY*(11)Br4	140	0.000000838	14.661883947 Hartree
134	RY*(12)Br4	141	0.000004077	0.288107640 Hartree
135	RY*(13)Br4	142	0.000007943	3.613946713 Hartree
136	RY*(14)Br4	143	0.000001169	11.145895328 Hartree
137	RY*(15)Br4	144	0.000000004	284.548479148 Hartree
138	RY*(16)Br4	145	0.000000068	98.236419829 Hartree
139	RY*(17)Br4	146	0.000003238	0.389424575 Hartree
140	RY*(18)Br4	147	0.000001636	3.458610123 Hartree
141	RY*(19)Br4	148	0.000000218	11.199936856 Hartree
142	RY*(20)Br4	149	0.000000001	284.547715206 Hartree
143	RY*(21)Br4	150	0.000000000	962.178598980 Hartree
144	RY*(22)Br4	151	0.000001027	2.001791859 Hartree
145	RY*(23)Br4	152	0.000000242	6.055201149 Hartree
146	RY*(24)Br4	153	0.000003405	0.651039413 Hartree
147	RY*(25)Br4	154	0.000000622	1.807914096 Hartree
148	RY*(26)Br4	155	0.000000112	6.043761047 Hartree
149	RY*(27)Br4	156	0.000007103	0.618774902 Hartree
150	RY*(28)Br4	157	0.000000048	1.853318989 Hartree
151	RY*(29)Br4	158	0.000000105	6.049703710 Hartree
152	RY*(30)Br4	159	0.000006072	0.736653190 Hartree
153	RY*(31)Br4	160	0.000000991	1.875801004 Hartree
154	RY*(32)Br4	161	0.000000384	6.024469445 Hartree
155	RY*(33)Br4	162	0.000004487	0.829438463 Hartree
156	RY*(34)Br4	163	0.000002382	1.697241242 Hartree
157	RY*(35)Br4	164	0.000000235	6.039462562 Hartree
158	RY*(1)H5	165	0.001689273	0.649329691 Hartree
159	RY*(2)H5	166	0.000211071	2.176740743 Hartree
160	RY*(3)H5	167	0.000108559	1.859455896 Hartree
161	RY*(4)H5	168	0.000070720	2.191015711 Hartree
162	RY*(5)H5	169	0.000055856	2.569349654 Hartree
163	RY*(1)H6	170	0.001689273	0.649329691 Hartree
164	RY*(2)H6	171	0.000211071	2.176740743 Hartree
165	RY*(3)H6	172	0.000108559	1.859455895 Hartree
166	RY*(4)H6	173	0.000070720	2.191015711 Hartree
167	RY*(5)H6	174	0.000055856	2.569349654 Hartree
168	RY*(1)H7	175	0.001689273	0.649329691 Hartree
169	RY*(2)H7	176	0.000211071	2.176740743 Hartree
170	RY*(3)H7	177	0.000108559	1.859455895 Hartree
171	RY*(4)H7	178	0.000070720	2.191015712 Hartree
172	RY*(5)H7	179	0.000055856	2.569349653 Hartree
173	RY*(1)H8	180	0.001689273	0.649329691 Hartree
174	RY*(2)H8	181	0.000211071	2.176740743 Hartree
175	RY*(3)H8	182	0.000108559	1.859455896 Hartree
176	RY*(4)H8	183	0.000070720	2.191015712 Hartree
177	RY*(5)H8	184	0.000055856	2.569349653 Hartree
178	BD*(1)C1-Br2		0.038131619	0.025052424 Hartree
179	BD*(1)C1-C3		0.015065743	0.350152769 Hartree
180	BD*(1)C1-H7		0.017582834	0.374570417 Hartree
181	BD*(1)C1-H8		0.017582834	0.374570417 Hartree
182	BD*(1)C3-Br4		0.038131619	0.025052424 Hartree
183	BD*(1)C3-H5		0.017582834	0.374570417 Hartree
184	BD*(1)C3-H6		0.017582834	0.374570417 Hartree

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR

WebMO Job Summary

401937: C2H4Br2, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote