WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₁H₁₄BrO₂(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3149.80945623 Hartree
Dipole Moment	5.0607 Debye
Server	batch (325027)
CPU time	253 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.0633055	0.03546805370
b	0.1546956	0.00516008978
c	0.1374109	0.00458353425

Partial Charges

Atom	Symbol	Charge
1	C	-0.533241
2	C	0.375218
3	C	0.066985
4	C	-0.184229
5	C	-0.205886
6	C	0.433326
7	O	-0.621678
8	C	-0.235083
9	C	-0.168442
10	H	0.129657
11	H	0.122730
12	H	0.089369
13	H	0.090632
14	O	-0.518377
15	H	0.147427
16	H	0.148165
17	H	0.147896
18	C	-0.134839
19	C	-0.228875
20	C	-0.453913
21	H	0.169682
22	H	0.109659
23	H	0.140686
24	H	0.152239
25	H	0.161303
26	H	0.208329
27	H	0.198579
28	Br	-0.607318

Molecular Orbitals

Display Range		- / 253
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.69120 Hartree
2	-	2	-61.65337 Hartree
3	-	2	-56.17279 Hartree
4	-	2	-56.17116 Hartree
5	-	2	-56.17108 Hartree
6	-	2	-19.00401 Hartree
7	-	2	-18.98742 Hartree
8	-	2	-10.14996 Hartree
9	-	2	-10.12674 Hartree
10	-	2	-10.11825 Hartree
11	-	2	-10.08528 Hartree
12	-	2	-10.07766 Hartree
13	-	2	-10.07185 Hartree
14	-	2	-10.06931 Hartree
15	-	2	-10.06481 Hartree
16	-	2	-10.05967 Hartree
17	-	2	-10.05694 Hartree
18	-	2	-10.05447 Hartree
19	-	2	-8.36376 Hartree
20	-	2	-6.31269 Hartree
21	-	2	-6.30751 Hartree
22	-	2	-6.30742 Hartree
23	-	2	-2.42917 Hartree
24	-	2	-2.42780 Hartree
25	-	2	-2.42773 Hartree
26	-	2	-2.42361 Hartree
27	-	2	-2.42360 Hartree
28	-	2	-0.90134 Hartree
29	-	2	-0.86617 Hartree
30	-	2	-0.71858 Hartree
31	-	2	-0.67385 Hartree
32	-	2	-0.64158 Hartree
33	-	2	-0.62068 Hartree
34	-	2	-0.59468 Hartree
35	-	2	-0.57273 Hartree
36	-	2	-0.52955 Hartree
37	-	2	-0.48606 Hartree
38	-	2	-0.48198 Hartree
39	-	2	-0.46785 Hartree
40	-	2	-0.42617 Hartree
41	-	2	-0.37254 Hartree
42	-	2	-0.34949 Hartree
43	-	2	-0.34741 Hartree
44	-	2	-0.33921 Hartree
45	-	2	-0.33183 Hartree
46	-	2	-0.32387 Hartree
47	-	2	-0.31410 Hartree
48	-	2	-0.30459 Hartree
49	-	2	-0.29676 Hartree
50	-	2	-0.29051 Hartree
51	-	2	-0.27807 Hartree
52	-	2	-0.26509 Hartree
53	-	2	-0.25332 Hartree
54	-	2	-0.24575 Hartree
55	-	2	-0.24080 Hartree
56	-	2	-0.23477 Hartree
57	-	2	-0.22507 Hartree
58	-	2	-0.22290 Hartree
59	-	2	-0.18609 Hartree
60	-	2	-0.15158 Hartree
61	-	2	-0.13183 Hartree
62	-	2	-0.12496 Hartree
63	-	2	-0.09514 Hartree
64	-	2	-0.09408 Hartree
65	-	2	-0.09192 Hartree
66	-	2	-0.07348 Hartree
67	-	0	0.08156 Hartree
68	-	0	0.10631 Hartree
69	-	0	0.12427 Hartree
70	-	0	0.18431 Hartree
71	-	0	0.19711 Hartree
72	-	0	0.21713 Hartree
73	-	0	0.23126 Hartree
74	-	0	0.24816 Hartree
75	-	0	0.25140 Hartree
76	-	0	0.26114 Hartree
77	-	0	0.26852 Hartree
78	-	0	0.26975 Hartree
79	-	0	0.27906 Hartree
80	-	0	0.28331 Hartree
81	-	0	0.28976 Hartree
82	-	0	0.29899 Hartree
83	-	0	0.30698 Hartree
84	-	0	0.31363 Hartree
85	-	0	0.31903 Hartree
86	-	0	0.32901 Hartree
87	-	0	0.35361 Hartree
88	-	0	0.37934 Hartree
89	-	0	0.38861 Hartree
90	-	0	0.40162 Hartree
91	-	0	0.41916 Hartree
92	-	0	0.45118 Hartree
93	-	0	0.45689 Hartree
94	-	0	0.47594 Hartree
95	-	0	0.50282 Hartree
96	-	0	0.52228 Hartree
97	-	0	0.58499 Hartree
98	-	0	0.59826 Hartree
99	-	0	0.61132 Hartree
100	-	0	0.62514 Hartree
101	-	0	0.62902 Hartree
102	-	0	0.63051 Hartree
103	-	0	0.63747 Hartree
104	-	0	0.65364 Hartree
105	-	0	0.65624 Hartree
106	-	0	0.66172 Hartree
107	-	0	0.66673 Hartree
108	-	0	0.67544 Hartree
109	-	0	0.67941 Hartree
110	-	0	0.68400 Hartree
111	-	0	0.69338 Hartree
112	-	0	0.70142 Hartree
113	-	0	0.70775 Hartree
114	-	0	0.70989 Hartree
115	-	0	0.71593 Hartree
116	-	0	0.72312 Hartree
117	-	0	0.72916 Hartree
118	-	0	0.75187 Hartree
119	-	0	0.75567 Hartree
120	-	0	0.75947 Hartree
121	-	0	0.77892 Hartree
122	-	0	0.78041 Hartree
123	-	0	0.79565 Hartree
124	-	0	0.80234 Hartree
125	-	0	0.81898 Hartree
126	-	0	0.83102 Hartree
127	-	0	0.85295 Hartree
128	-	0	0.85566 Hartree
129	-	0	0.87961 Hartree
130	-	0	0.90169 Hartree
131	-	0	0.93106 Hartree
132	-	0	0.94131 Hartree
133	-	0	0.94496 Hartree
134	-	0	0.96647 Hartree
135	-	0	0.97215 Hartree
136	-	0	0.97576 Hartree
137	-	0	0.97835 Hartree
138	-	0	0.98849 Hartree
139	-	0	0.99214 Hartree
140	-	0	1.01398 Hartree
141	-	0	1.01739 Hartree
142	-	0	1.03651 Hartree
143	-	0	1.04928 Hartree
144	-	0	1.06315 Hartree
145	-	0	1.06938 Hartree
146	-	0	1.07332 Hartree
147	-	0	1.08365 Hartree
148	-	0	1.09002 Hartree
149	-	0	1.10294 Hartree
150	-	0	1.11344 Hartree
151	-	0	1.12067 Hartree
152	-	0	1.14220 Hartree
153	-	0	1.14786 Hartree
154	-	0	1.15819 Hartree
155	-	0	1.20062 Hartree
156	-	0	1.21118 Hartree
157	-	0	1.24620 Hartree
158	-	0	1.26359 Hartree
159	-	0	1.27669 Hartree
160	-	0	1.30410 Hartree
161	-	0	1.33762 Hartree
162	-	0	1.37405 Hartree
163	-	0	1.38289 Hartree
164	-	0	1.43525 Hartree
165	-	0	1.45016 Hartree
166	-	0	1.45379 Hartree
167	-	0	1.51326 Hartree
168	-	0	1.53348 Hartree
169	-	0	1.53973 Hartree
170	-	0	1.54819 Hartree
171	-	0	1.57529 Hartree
172	-	0	1.58137 Hartree
173	-	0	1.60317 Hartree
174	-	0	1.61232 Hartree
175	-	0	1.63846 Hartree
176	-	0	1.65684 Hartree
177	-	0	1.68644 Hartree
178	-	0	1.76684 Hartree
179	-	0	1.77160 Hartree
180	-	0	1.78805 Hartree
181	-	0	1.81533 Hartree
182	-	0	1.84625 Hartree
183	-	0	1.88333 Hartree
184	-	0	1.88770 Hartree
185	-	0	1.89520 Hartree
186	-	0	1.94067 Hartree
187	-	0	1.94949 Hartree
188	-	0	1.95502 Hartree
189	-	0	1.97218 Hartree
190	-	0	2.00818 Hartree
191	-	0	2.03363 Hartree
192	-	0	2.04274 Hartree
193	-	0	2.04590 Hartree
194	-	0	2.07424 Hartree
195	-	0	2.08364 Hartree
196	-	0	2.08952 Hartree
197	-	0	2.10288 Hartree
198	-	0	2.11031 Hartree
199	-	0	2.13212 Hartree
200	-	0	2.16167 Hartree
201	-	0	2.16711 Hartree
202	-	0	2.17899 Hartree
203	-	0	2.20243 Hartree
204	-	0	2.22063 Hartree
205	-	0	2.25725 Hartree
206	-	0	2.26625 Hartree
207	-	0	2.27627 Hartree
208	-	0	2.34444 Hartree
209	-	0	2.35088 Hartree
210	-	0	2.36210 Hartree
211	-	0	2.37913 Hartree
212	-	0	2.39293 Hartree
213	-	0	2.40175 Hartree
214	-	0	2.44043 Hartree
215	-	0	2.45097 Hartree
216	-	0	2.46821 Hartree
217	-	0	2.50467 Hartree
218	-	0	2.51134 Hartree
219	-	0	2.54825 Hartree
220	-	0	2.56846 Hartree
221	-	0	2.62386 Hartree
222	-	0	2.70478 Hartree
223	-	0	2.71671 Hartree
224	-	0	2.72344 Hartree
225	-	0	2.75190 Hartree
226	-	0	2.76133 Hartree
227	-	0	2.79285 Hartree
228	-	0	2.79454 Hartree
229	-	0	2.82248 Hartree
230	-	0	2.88879 Hartree
231	-	0	2.91772 Hartree
232	-	0	2.97937 Hartree
233	-	0	3.07761 Hartree
234	-	0	3.08707 Hartree
235	-	0	3.16348 Hartree
236	-	0	3.18130 Hartree
237	-	0	3.32599 Hartree
238	-	0	3.52830 Hartree
239	-	0	4.08964 Hartree
240	-	0	4.18772 Hartree
241	-	0	4.23220 Hartree
242	-	0	4.24813 Hartree
243	-	0	4.25956 Hartree
244	-	0	4.33220 Hartree
245	-	0	4.37958 Hartree
246	-	0	4.44220 Hartree
247	-	0	4.45259 Hartree
248	-	0	4.55005 Hartree
249	-	0	4.60532 Hartree
250	-	0	4.70484 Hartree
251	-	0	4.91876 Hartree
252	-	0	8.82176 Hartree
253	-	0	73.08991 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.75591
2	C	0.53964
3	C	-0.23980
4	C	-0.20389
5	C	-0.32065
6	C	0.40451
7	O	-0.64264
8	C	-0.33895
9	C	-0.17103
10	H	0.24018
11	H	0.23007
12	H	0.22292
13	H	0.21497
14	O	-0.61161
15	H	0.23954
16	H	0.23333
17	H	0.23324
18	C	-0.20918
19	C	-0.49845
20	C	-0.67371
21	H	0.24100
22	H	0.21370
23	H	0.22255
24	H	0.25046
25	H	0.25784
26	H	0.25628
27	H	0.25925
28	Br	-0.59366

Natural Atomic Orbitals

Display Range		- / 253
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999387796	-9.957209734 Hartree
2	C1 Val(2S)	1.130692213	-0.174168367 Hartree
3	C1 Ryd(3S)	0.000322338	1.398805999 Hartree
4	C1 Ryd(4S)	0.000009223	4.322414472 Hartree
5	C1 Val(2p)	1.173831674	0.006004275 Hartree
6	C1 Ryd(3p)	0.001563612	0.740547224 Hartree
7	C1 Val(2p)	1.210928998	0.008615208 Hartree
8	C1 Ryd(3p)	0.001472130	0.735262527 Hartree
9	C1 Val(2p)	1.234387822	0.005330602 Hartree
10	C1 Ryd(3p)	0.000128799	0.729117123 Hartree
11	C1 Ryd(3d)	0.000868934	2.366891812 Hartree
12	C1 Ryd(3d)	0.000130790	1.866900968 Hartree
13	C1 Ryd(3d)	0.001067622	2.278988320 Hartree
14	C1 Ryd(3d)	0.000500738	2.188415586 Hartree
15	C1 Ryd(3d)	0.000619122	2.231440185 Hartree
16	C2 Cor(1S)	1.999248098	-10.020183194 Hartree
17	C2 Val(2S)	0.836631922	-0.035898603 Hartree
18	C2 Ryd(3S)	0.004065931	1.451776421 Hartree
19	C2 Ryd(4S)	0.000197003	3.718591240 Hartree
20	C2 Val(2p)	1.004014845	0.086420979 Hartree
21	C2 Ryd(3p)	0.004973822	0.981303038 Hartree
22	C2 Val(2p)	0.802531266	0.122228897 Hartree
23	C2 Ryd(3p)	0.018471949	0.958027327 Hartree
24	C2 Val(2p)	0.781992114	0.013755595 Hartree
25	C2 Ryd(3p)	0.001950296	0.743497455 Hartree
26	C2 Ryd(3d)	0.002662257	2.715203676 Hartree
27	C2 Ryd(3d)	0.000569945	2.029304640 Hartree
28	C2 Ryd(3d)	0.001496513	2.349455655 Hartree
29	C2 Ryd(3d)	0.001252816	2.613746896 Hartree
30	C2 Ryd(3d)	0.000301858	2.459158686 Hartree
31	C3 Cor(1S)	1.998934766	-9.909156466 Hartree
32	C3 Val(2S)	0.892258673	-0.009147845 Hartree
33	C3 Ryd(3S)	0.000970933	1.155352048 Hartree
34	C3 Ryd(4S)	0.000060889	4.339973142 Hartree
35	C3 Val(2p)	1.098831148	0.067843370 Hartree
36	C3 Ryd(3p)	0.004941655	1.331131530 Hartree
37	C3 Val(2p)	1.091289821	0.076863491 Hartree
38	C3 Ryd(3p)	0.005183712	1.288498852 Hartree
39	C3 Val(2p)	1.143577963	0.023122281 Hartree
40	C3 Ryd(3p)	0.001255349	0.837492887 Hartree
41	C3 Ryd(3d)	0.000647108	2.635274510 Hartree
42	C3 Ryd(3d)	0.000315144	2.056179127 Hartree
43	C3 Ryd(3d)	0.000480882	2.073255041 Hartree
44	C3 Ryd(3d)	0.000724706	2.603010804 Hartree
45	C3 Ryd(3d)	0.000329815	2.466987312 Hartree
46	C4 Cor(1S)	1.999064484	-9.926435385 Hartree
47	C4 Val(2S)	0.945962134	-0.038557886 Hartree
48	C4 Ryd(3S)	0.000525993	1.401914177 Hartree
49	C4 Ryd(4S)	0.000059102	4.086661988 Hartree
50	C4 Val(2p)	1.152181746	0.065265719 Hartree
51	C4 Ryd(3p)	0.003700919	1.153490064 Hartree
52	C4 Val(2p)	1.106709016	0.081100038 Hartree
53	C4 Ryd(3p)	0.004159827	1.029544808 Hartree
54	C4 Val(2p)	0.988030338	0.014464870 Hartree
55	C4 Ryd(3p)	0.000499132	0.744456708 Hartree
56	C4 Ryd(3d)	0.000907880	2.538049030 Hartree
57	C4 Ryd(3d)	0.000519454	1.989235214 Hartree
58	C4 Ryd(3d)	0.000527694	2.040631365 Hartree
59	C4 Ryd(3d)	0.000595715	2.535128032 Hartree
60	C4 Ryd(3d)	0.000447159	2.424500139 Hartree
61	C5 Cor(1S)	1.999040339	-9.912148715 Hartree
62	C5 Val(2S)	0.969808181	-0.045642627 Hartree
63	C5 Ryd(3S)	0.001130332	1.235635714 Hartree
64	C5 Ryd(4S)	0.000060278	4.271193219 Hartree
65	C5 Val(2p)	1.061945528	0.088340355 Hartree
66	C5 Ryd(3p)	0.005032649	0.879757888 Hartree
67	C5 Val(2p)	1.184663259	0.071771003 Hartree
68	C5 Ryd(3p)	0.004695559	1.267165305 Hartree
69	C5 Val(2p)	1.090257044	0.019582827 Hartree
70	C5 Ryd(3p)	0.001431409	0.755872713 Hartree
71	C5 Ryd(3d)	0.000679234	2.507822367 Hartree
72	C5 Ryd(3d)	0.000396442	2.088810642 Hartree
73	C5 Ryd(3d)	0.000315180	1.944591995 Hartree
74	C5 Ryd(3d)	0.000754663	2.533729863 Hartree
75	C5 Ryd(3d)	0.000435579	2.426720043 Hartree
76	C6 Cor(1S)	1.999048027	-9.982889043 Hartree
77	C6 Val(2S)	0.827655892	0.002967367 Hartree
78	C6 Ryd(3S)	0.002699885	1.498813239 Hartree
79	C6 Ryd(4S)	0.000150517	3.812326216 Hartree
80	C6 Val(2p)	0.852533785	0.125826085 Hartree
81	C6 Ryd(3p)	0.011674193	1.133939993 Hartree
82	C6 Val(2p)	1.012535250	0.107895268 Hartree
83	C6 Ryd(3p)	0.007493436	1.066758264 Hartree
84	C6 Val(2p)	0.873112871	0.034608972 Hartree
85	C6 Ryd(3p)	0.000802077	0.780957067 Hartree
86	C6 Ryd(3d)	0.002019333	2.599578072 Hartree
87	C6 Ryd(3d)	0.002401076	2.116474712 Hartree
88	C6 Ryd(3d)	0.000904360	2.067122328 Hartree
89	C6 Ryd(3d)	0.001990310	2.569683736 Hartree
90	C6 Ryd(3d)	0.000473755	2.465898488 Hartree
91	O7 Cor(1S)	1.999764805	-18.759598880 Hartree
92	O7 Val(2S)	1.695573441	-0.723673942 Hartree
93	O7 Ryd(3S)	0.002442131	2.540685762 Hartree
94	O7 Ryd(4S)	0.000131067	3.167363692 Hartree
95	O7 Val(2p)	1.511305186	-0.125357084 Hartree
96	O7 Ryd(3p)	0.001939452	1.682577645 Hartree
97	O7 Val(2p)	1.758766317	-0.120817462 Hartree
98	O7 Ryd(3p)	0.002253731	1.460190020 Hartree
99	O7 Val(2p)	1.664918302	-0.111703172 Hartree
100	O7 Ryd(3p)	0.001366724	1.183880174 Hartree
101	O7 Ryd(3d)	0.000935008	2.647791259 Hartree
102	O7 Ryd(3d)	0.001297173	2.188233152 Hartree
103	O7 Ryd(3d)	0.000611206	2.042422415 Hartree
104	O7 Ryd(3d)	0.001028201	2.558876473 Hartree
105	O7 Ryd(3d)	0.000311490	2.301325193 Hartree
106	C8 Cor(1S)	1.999037012	-9.909811952 Hartree
107	C8 Val(2S)	0.970368930	-0.042551791 Hartree
108	C8 Ryd(3S)	0.000894882	1.248201365 Hartree
109	C8 Ryd(4S)	0.000064063	4.270908195 Hartree
110	C8 Val(2p)	1.151220360	0.083040883 Hartree
111	C8 Ryd(3p)	0.004197571	1.148976209 Hartree
112	C8 Val(2p)	1.111918025	0.081723071 Hartree
113	C8 Ryd(3p)	0.004135656	1.076179332 Hartree
114	C8 Val(2p)	1.093386653	0.021206910 Hartree
115	C8 Ryd(3p)	0.001121331	0.765394567 Hartree
116	C8 Ryd(3d)	0.000759795	2.546665657 Hartree
117	C8 Ryd(3d)	0.000433700	2.004396524 Hartree
118	C8 Ryd(3d)	0.000274903	2.037475331 Hartree
119	C8 Ryd(3d)	0.000693498	2.540868149 Hartree
120	C8 Ryd(3d)	0.000441189	2.432678823 Hartree
121	C9 Cor(1S)	1.999078883	-9.918043644 Hartree
122	C9 Val(2S)	0.950782692	-0.030910045 Hartree
123	C9 Ryd(3S)	0.000722189	1.344645401 Hartree
124	C9 Ryd(4S)	0.000061275	4.163616952 Hartree
125	C9 Val(2p)	1.063703481	0.096626221 Hartree
126	C9 Ryd(3p)	0.004950217	0.903058458 Hartree
127	C9 Val(2p)	1.196865833	0.072187285 Hartree
128	C9 Ryd(3p)	0.005508045	1.264349589 Hartree
129	C9 Val(2p)	0.945896226	0.025843543 Hartree
130	C9 Ryd(3p)	0.000525900	0.754883671 Hartree
131	C9 Ryd(3d)	0.000632196	2.534434116 Hartree
132	C9 Ryd(3d)	0.000757047	2.091836306 Hartree
133	C9 Ryd(3d)	0.000279104	1.949744634 Hartree
134	C9 Ryd(3d)	0.000844477	2.550495290 Hartree
135	C9 Ryd(3d)	0.000419485	2.423830711 Hartree
136	H10 Val(1S)	0.757651373	0.222101218 Hartree
137	H10 Ryd(2S)	0.002167225	0.715077359 Hartree
138	H11 Val(1S)	0.768756846	0.219027190 Hartree
139	H11 Ryd(2S)	0.001174145	0.790140734 Hartree
140	H12 Val(1S)	0.775298649	0.205491180 Hartree
141	H12 Ryd(2S)	0.001786249	0.699865185 Hartree
142	H13 Val(1S)	0.783817313	0.186910696 Hartree
143	H13 Ryd(2S)	0.001215452	0.739320259 Hartree
144	O14 Cor(1S)	1.999805538	-18.740138307 Hartree
145	O14 Val(2S)	1.697609701	-0.756496729 Hartree
146	O14 Ryd(3S)	0.000372327	2.016971812 Hartree
147	O14 Ryd(4S)	0.000063294	3.609645003 Hartree
148	O14 Val(2p)	1.882902694	-0.126316129 Hartree
149	O14 Ryd(3p)	0.002473981	1.324126551 Hartree
150	O14 Val(2p)	1.593946770	-0.169868250 Hartree
151	O14 Ryd(3p)	0.000314427	1.404287072 Hartree
152	O14 Val(2p)	1.420505705	-0.112888586 Hartree
153	O14 Ryd(3p)	0.000823068	1.142004293 Hartree
154	O14 Ryd(3d)	0.003569245	2.196108865 Hartree
155	O14 Ryd(3d)	0.000107404	1.943853178 Hartree
156	O14 Ryd(3d)	0.003974265	2.008289539 Hartree
157	O14 Ryd(3d)	0.003940997	2.451502746 Hartree
158	O14 Ryd(3d)	0.001205030	2.153292531 Hartree
159	H15 Val(1S)	0.758284141	0.183124620 Hartree
160	H15 Ryd(2S)	0.002176351	0.735875359 Hartree
161	H16 Val(1S)	0.765652849	0.162659503 Hartree
162	H16 Ryd(2S)	0.001013135	0.758458977 Hartree
163	H17 Val(1S)	0.765752247	0.162455631 Hartree
164	H17 Ryd(2S)	0.001010157	0.758213986 Hartree
165	C18 Cor(1S)	1.999428445	-10.005257901 Hartree
166	C18 Val(2S)	1.142118850	-0.182227047 Hartree
167	C18 Ryd(3S)	0.001409166	1.361838449 Hartree
168	C18 Ryd(4S)	0.000028308	4.350638941 Hartree
169	C18 Val(2p)	0.819729885	0.018143984 Hartree
170	C18 Ryd(3p)	0.006217734	0.908268930 Hartree
171	C18 Val(2p)	0.962896459	0.027349224 Hartree
172	C18 Ryd(3p)	0.004164693	0.799293397 Hartree
173	C18 Val(2p)	1.266272695	0.038280869 Hartree
174	C18 Ryd(3p)	0.002895490	0.919597974 Hartree
175	C18 Ryd(3d)	0.001049208	2.298966684 Hartree
176	C18 Ryd(3d)	0.000524145	1.989523964 Hartree
177	C18 Ryd(3d)	0.000904646	2.163814378 Hartree
178	C18 Ryd(3d)	0.000450326	2.045138995 Hartree
179	C18 Ryd(3d)	0.001088546	2.275014557 Hartree
180	C19 Cor(1S)	1.999210037	-9.932892457 Hartree
181	C19 Val(2S)	1.041149116	-0.127830702 Hartree
182	C19 Ryd(3S)	0.000770824	1.468223262 Hartree
183	C19 Ryd(4S)	0.000028547	4.419271868 Hartree
184	C19 Val(2p)	1.188556312	0.035218661 Hartree
185	C19 Ryd(3p)	0.002543939	0.868380225 Hartree
186	C19 Val(2p)	1.124364432	0.031452708 Hartree
187	C19 Ryd(3p)	0.002064898	0.770511383 Hartree
188	C19 Val(2p)	1.133630390	0.039593936 Hartree
189	C19 Ryd(3p)	0.002538836	0.789352619 Hartree
190	C19 Ryd(3d)	0.000990652	2.335385038 Hartree
191	C19 Ryd(3d)	0.001027567	2.283672034 Hartree
192	C19 Ryd(3d)	0.000588739	2.153539592 Hartree
193	C19 Ryd(3d)	0.000481117	2.095359572 Hartree
194	C19 Ryd(3d)	0.000509444	2.253014978 Hartree
195	C20 Cor(1S)	1.999462097	-9.935382349 Hartree
196	C20 Val(2S)	1.101431451	-0.140871032 Hartree
197	C20 Ryd(3S)	0.000360238	1.384058693 Hartree
198	C20 Ryd(4S)	0.000015655	4.338444231 Hartree
199	C20 Val(2p)	1.224222927	0.035408858 Hartree
200	C20 Ryd(3p)	0.001587179	0.765686869 Hartree
201	C20 Val(2p)	1.225073960	0.034799782 Hartree
202	C20 Ryd(3p)	0.001935273	0.798964589 Hartree
203	C20 Val(2p)	1.115561529	0.041152622 Hartree
204	C20 Ryd(3p)	0.000761389	0.668570134 Hartree
205	C20 Ryd(3d)	0.000983003	2.275191532 Hartree
206	C20 Ryd(3d)	0.000933686	2.247005097 Hartree
207	C20 Ryd(3d)	0.000495705	2.097572154 Hartree
208	C20 Ryd(3d)	0.000324335	2.044245641 Hartree
209	C20 Ryd(3d)	0.000557072	2.183508814 Hartree
210	H21 Val(1S)	0.756915385	0.212717343 Hartree
211	H21 Ryd(2S)	0.002081645	0.783457579 Hartree
212	H22 Val(1S)	0.785455060	0.181667131 Hartree
213	H22 Ryd(2S)	0.000845356	0.749539366 Hartree
214	H23 Val(1S)	0.775871849	0.194799770 Hartree
215	H23 Ryd(2S)	0.001582026	0.770215384 Hartree
216	H24 Val(1S)	0.747538172	0.212855599 Hartree
217	H24 Ryd(2S)	0.001999495	0.773360283 Hartree
218	H25 Val(1S)	0.739918071	0.215890728 Hartree
219	H25 Ryd(2S)	0.002237507	0.813494519 Hartree
220	H26 Val(1S)	0.742537877	0.232530103 Hartree
221	H26 Ryd(2S)	0.001177358	0.773492760 Hartree
222	H27 Val(1S)	0.739830238	0.234134518 Hartree
223	H27 Ryd(2S)	0.000916834	0.736300770 Hartree
224	Br28 Cor(1S)	1.999999999	-474.941709057 Hartree
225	Br28 Cor(2S)	1.999996212	-55.932349448 Hartree
226	Br28 Cor(3S)	1.999920944	-21.692737720 Hartree
227	Br28 Val(4S)	1.975441180	-0.658715718 Hartree
228	Br28 Ryd(5S)	0.000110262	1.415897389 Hartree
229	Br28 Ryd(6S)	0.000021312	2.148986961 Hartree
230	Br28 Ryd(8S)	0.000001087	57.917436577 Hartree
231	Br28 Ryd(7S)	0.000000079	22.739113427 Hartree
232	Br28 Cor(3p)	1.999995480	-23.153381065 Hartree
233	Br28 Cor(2p)	1.999992894	-39.325971369 Hartree
234	Br28 Val(4p)	1.795109759	-0.088071190 Hartree
235	Br28 Ryd(5p)	0.000192209	0.796492562 Hartree
236	Br28 Cor(3p)	1.999996294	-23.152929859 Hartree
237	Br28 Cor(2p)	1.999990317	-39.325833001 Hartree
238	Br28 Val(4p)	1.828580404	-0.088855920 Hartree
239	Br28 Ryd(5p)	0.000198789	0.883156590 Hartree
240	Br28 Cor(3p)	1.999999262	-23.150959178 Hartree
241	Br28 Cor(2p)	1.999997465	-39.324955851 Hartree
242	Br28 Val(4p)	1.992291211	-0.097105370 Hartree
243	Br28 Ryd(5p)	0.000051710	0.731675238 Hartree
244	Br28 Cor(3d)	1.999955369	-2.427689873 Hartree
245	Br28 Ryd(4d)	0.000848445	0.883668513 Hartree
246	Br28 Cor(3d)	1.999998496	-2.425877992 Hartree
247	Br28 Ryd(4d)	0.000215292	0.699587277 Hartree
248	Br28 Cor(3d)	1.999997846	-2.425464821 Hartree
249	Br28 Ryd(4d)	0.000189830	0.713063921 Hartree
250	Br28 Cor(3d)	1.999996850	-2.427756177 Hartree
251	Br28 Ryd(4d)	0.000308970	0.774832814 Hartree
252	Br28 Cor(3d)	1.999985681	-2.424956499 Hartree
253	Br28 Ryd(4d)	0.000275066	0.735349626 Hartree

Natural Hybrid Orbitals

Display Range		- / 253
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.55%)p2.63(72.40%)d0.00(0.05%)	1.071948083	-0.023349594 Hartree
2	BD(1)C2(C1) 2s(32.39%)p2.09(67.56%)d0.00(0.05%)	0.976233261	0.006260520 Hartree
3	BD(1)C1(H15) 1s(24.56%)p3.07(75.38%)d0.00(0.06%)	1.237524069	-0.034957898 Hartree
4	BD(1)H15(C1) 15s(100.00%)	0.758282408	0.184008714 Hartree
5	BD(1)C1(H16) 1s(23.93%)p3.18(76.01%)d0.00(0.06%)	1.222005710	-0.041069461 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.765652195	0.163197826 Hartree
7	BD(1)C1(H17) 1s(23.92%)p3.18(76.02%)d0.00(0.06%)	1.221840906	-0.041095203 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.765751606	0.162988565 Hartree
9	BD(1)C2(C3) 2s(37.41%)p1.67(62.54%)d0.00(0.05%)	0.982955642	0.047479897 Hartree
10	BD(1)C3(C2) 3s(32.48%)p2.08(67.48%)d0.00(0.04%)	1.055940555	0.020429253 Hartree
11	BD(1)C2(O14) 2s(30.07%)p2.32(69.82%)d0.00(0.11%)	0.691551440	0.145131238 Hartree
12	BD(1)O14(C2) 14s(42.15%)p1.36(57.52%)d0.01(0.32%)	1.314456197	-0.366372708 Hartree
13	BD(2)C2(O14) 2s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.781619795	0.014055758 Hartree
14	BD(2)O14(C2) 14s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.421847129	-0.113018976 Hartree
15	BD(1)C3(C4) 3s(33.95%)p1.94(66.02%)d0.00(0.03%)	1.009731917	0.062091498 Hartree
16	BD(1)C4(C3) 4s(34.95%)p1.86(65.01%)d0.00(0.04%)	0.988706831	0.071351740 Hartree
17	BD(1)C3(C9) 3s(33.55%)p1.98(66.42%)d0.00(0.03%)	1.017569404	0.063039253 Hartree
18	BD(1)C9(C3) 9s(34.36%)p1.91(65.60%)d0.00(0.04%)	0.977629974	0.082749349 Hartree
19	BD(1)C4(C5) 4s(36.64%)p1.73(63.32%)d0.00(0.04%)	1.008524491	0.071770116 Hartree
20	BD(1)C5(C4) 5s(36.72%)p1.72(63.24%)d0.00(0.04%)	0.985295152	0.087013635 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.987107786	0.013598252 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.089876888	0.018277400 Hartree
23	BD(1)C4(H13) 4s(28.36%)p2.52(71.59%)d0.00(0.06%)	1.211774780	-0.018692934 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.783815670	0.187693873 Hartree
25	BD(1)C5(C6) 5s(33.87%)p1.95(66.08%)d0.00(0.04%)	1.016817793	0.051887500 Hartree
26	BD(1)C6(C5) 6s(34.58%)p1.89(65.38%)d0.00(0.04%)	0.995293799	0.063045246 Hartree
27	BD(1)C5(H12) 5s(29.37%)p2.40(70.58%)d0.00(0.05%)	1.219297497	-0.005137291 Hartree
28	BD(1)H12(C5) 12s(100.00%)	0.775294283	0.206784896 Hartree
29	BD(1)C6(O7) 6s(27.35%)p2.65(72.46%)d0.01(0.19%)	0.711937776	0.129912506 Hartree
30	BD(1)O7(C6) 7s(36.98%)p1.70(62.94%)d0.00(0.07%)	1.321937604	-0.305648704 Hartree
31	BD(2)C6(O7) 6s(1.46%)p67.19(98.14%)d0.27(0.40%)	0.862743871	0.044208801 Hartree
32	BD(2)O7(C6) 7s(0.20%)p99.99(99.69%)d0.58(0.11%)	1.646190142	-0.110793407 Hartree
33	BD(1)C6(C8) 6s(36.36%)p1.75(63.60%)d0.00(0.04%)	0.999683776	0.060118961 Hartree
34	BD(1)C8(C6) 8s(33.56%)p1.98(66.40%)d0.00(0.04%)	1.020916734	0.052644959 Hartree
35	BD(1)C8(C9) 8s(36.66%)p1.73(63.30%)d0.00(0.04%)	0.992162973	0.089380909 Hartree
36	BD(1)C9(C8) 9s(36.49%)p1.74(63.47%)d0.00(0.04%)	1.000983139	0.081085094 Hartree
37	BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.094266142	0.019935032 Hartree
38	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.943102206	0.025313159 Hartree
39	BD(1)C8(H11) 8s(29.74%)p2.36(70.21%)d0.00(0.05%)	1.223852970	-0.000783292 Hartree
40	BD(1)H11(C8) 11s(100.00%)	0.768754944	0.219895388 Hartree
41	BD(1)C9(H10) 9s(29.12%)p2.43(70.83%)d0.00(0.05%)	1.238979913	-0.009027021 Hartree
42	BD(1)H10(C9) 10s(100.00%)	0.757639858	0.224208545 Hartree
43	BD(1)C18(C19) 18s(35.23%)p1.84(64.72%)d0.00(0.05%)	1.004312385	-0.006514304 Hartree
44	BD(1)C19(C18) 19s(26.48%)p2.77(73.46%)d0.00(0.05%)	0.997662644	0.004651705 Hartree
45	BD(1)C18(H26) 18s(32.31%)p2.09(67.61%)d0.00(0.07%)	1.258380767	-0.040965325 Hartree
46	BD(1)H26(C18) 26s(100.00%)	0.742536287	0.233419651 Hartree
47	BD(1)C18(H27) 18s(32.15%)p2.11(67.78%)d0.00(0.08%)	1.257475834	-0.039310345 Hartree
48	BD(1)H27(C18) 27s(100.00%)	0.739829871	0.234559534 Hartree
49	BD(1)C18(Br28) 18s(0.36%)p99.99(99.56%)d0.24(0.09%)	0.677384863	0.006905892 Hartree
50	BD(1)Br28(C18) 28s(6.01%)p15.63(93.92%)d0.01(0.06%)	1.608592814	-0.108482592 Hartree
51	BD(1)C19(C20) 19s(26.98%)p2.70(72.98%)d0.00(0.04%)	1.007699949	0.012581961 Hartree
52	BD(1)C20(C19) 20s(27.97%)p2.57(72.00%)d0.00(0.04%)	0.990223377	0.020391426 Hartree
53	BD(1)C19(H24) 19s(23.42%)p3.27(76.51%)d0.00(0.06%)	1.241011967	-0.010022422 Hartree
54	BD(1)H24(C19) 24s(100.00%)	0.747529922	0.214807078 Hartree
55	BD(1)C19(H25) 19s(23.15%)p3.32(76.79%)d0.00(0.06%)	1.245143088	-0.010705864 Hartree
56	BD(1)H25(C19) 25s(100.00%)	0.739898425	0.218937576 Hartree
57	BD(1)C20(H21) 20s(24.48%)p3.08(75.45%)d0.00(0.06%)	1.246514491	-0.012500566 Hartree
58	BD(1)H21(C20) 21s(100.00%)	0.756905079	0.214862606 Hartree
59	BD(1)C20(H22) 20s(23.75%)p3.21(76.19%)d0.00(0.07%)	1.209773156	-0.011145206 Hartree
60	BD(1)H22(C20) 22s(100.00%)	0.785455043	0.181751629 Hartree
61	BD(1)C20(H23) 20s(23.79%)p3.20(76.14%)d0.00(0.06%)	1.223239176	-0.011138747 Hartree
62	BD(1)H23(C20) 23s(100.00%)	0.775869607	0.195784863 Hartree
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999387148	-9.957139687 Hartree
64	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999250653	-10.020302043 Hartree
65	CR(1)C3 s(100.00%)	1.998933647	-9.909678867 Hartree
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999068223	-9.926746998 Hartree
67	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999042222	-9.912497464 Hartree
68	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999045724	-9.983128746 Hartree
69	CR(1)O7 s(100.00%)p0.00(0.00%)	1.999759504	-18.759263847 Hartree
70	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999038885	-9.910304528 Hartree
71	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999082878	-9.918313861 Hartree
72	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999804094	-18.741390609 Hartree
73	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999428401	-10.005103265 Hartree
74	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999209832	-9.932971619 Hartree
75	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999462177	-9.935167589 Hartree
76	CR(1)Br28 s(100.00%)	1.999999999	-474.941709212 Hartree
77	CR(2)Br28 s(100.00%)	1.999996207	-55.932332765 Hartree
78	CR(3)Br28 s(100.00%)	1.999920924	-21.692739932 Hartree
79	CR(4)Br28 s(0.00%)p1.00(100.00%)	1.999995481	-23.153376584 Hartree
80	CR(5)Br28 s(0.00%)p1.00(100.00%)	1.999992888	-39.325970087 Hartree
81	CR(6)Br28 s(0.00%)p1.00(100.00%)	1.999996297	-23.152923541 Hartree
82	CR(7)Br28 s(0.00%)p1.00(100.00%)	1.999990313	-39.325833022 Hartree
83	CR(8)Br28 s(0.00%)p1.00(100.00%)	1.999999261	-23.150957437 Hartree
84	CR(9)Br28 s(0.00%)p1.00(100.00%)	1.999997464	-39.324957745 Hartree
85	CR(10)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999955361	-2.427689884 Hartree
86	CR(11)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998496	-2.425877993 Hartree
87	CR(12)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997848	-2.425464823 Hartree
88	CR(13)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996862	-2.427756189 Hartree
89	CR(14)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999985647	-2.424956497 Hartree
90	LP(1)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.144348409	0.021649698 Hartree
91	LP(1)O7 s(51.80%)p0.93(48.18%)d0.00(0.02%)	1.965349500	-0.474652390 Hartree
92	LP(2)O7 s(11.08%)p8.02(88.88%)d0.00(0.05%)	1.702286219	-0.184445736 Hartree
93	LP(1)O14 s(57.79%)p0.73(42.17%)d0.00(0.04%)	1.977688204	-0.556285128 Hartree
94	LP(2)O14 s(0.02%)p99.99(99.79%)d8.08(0.19%)	1.894244224	-0.128135617 Hartree
95	LP(1)Br28 s(92.97%)p0.08(7.03%)d0.00(0.00%)	1.999034726	-0.624287395 Hartree
96	LP(2)Br28 s(0.36%)p99.99(99.64%)d0.01(0.00%)	1.995422188	-0.099318219 Hartree
97	LP(3)Br28 s(0.66%)p99.99(99.33%)d0.01(0.00%)	1.989595094	-0.100060867 Hartree
98	RY*(1)C1 s(0.05%)p99.99(93.79%)d99.99(6.16%)	0.001712705	0.958944840 Hartree
99	RY*(2)C1 s(28.56%)p2.28(65.20%)d0.22(6.24%)	0.000999373	0.978786017 Hartree
100	RY*(3)C1 s(0.00%)p1.00(24.42%)d3.10(75.58%)	0.000288047	1.795434388 Hartree
101	RY*(4)C1 s(29.18%)p1.07(31.35%)d1.35(39.46%)	0.000123353	1.463546782 Hartree
102	RY*(5)C1 s(0.00%)p1.00(36.90%)d1.71(63.10%)	0.000039462	1.559411439 Hartree
103	RY*(6)C1 s(9.83%)p0.15(1.52%)d9.01(88.65%)	0.000019646	2.515870837 Hartree
104	RY*(7)C1 s(42.68%)p0.17(7.11%)d1.18(50.21%)	0.000009651	1.743485724 Hartree
105	RY*(8)C1 s(0.05%)p99.99(38.29%)d99.99(61.66%)	0.000001761	1.517750677 Hartree
106	RY*(9)C1 s(89.54%)p0.01(0.93%)d0.11(9.53%)	0.000004363	4.097705397 Hartree
107	RY*(10)C1 s(0.13%)p5.57(0.70%)d99.99(99.18%)	0.000007534	2.214031943 Hartree
108	RY*(1)C2 s(12.21%)p7.14(87.24%)d0.04(0.55%)	0.016868831	0.912510983 Hartree
109	RY*(2)C2 s(0.16%)p99.99(77.07%)d99.99(22.77%)	0.005687531	1.380458148 Hartree
110	RY*(3)C2 s(0.00%)p1.00(39.83%)d1.51(60.17%)	0.002139637	1.691764688 Hartree
111	RY*(4)C2 s(3.31%)p6.80(22.49%)d22.45(74.21%)	0.001695279	2.306859042 Hartree
112	RY*(5)C2 s(0.00%)p1.00(42.28%)d1.37(57.72%)	0.001237348	1.568324604 Hartree
113	RY*(6)C2 s(54.19%)p0.11(6.22%)d0.73(39.60%)	0.000735631	1.927750340 Hartree
114	RY*(7)C2 s(49.82%)p0.08(3.76%)d0.93(46.42%)	0.000193812	2.006593564 Hartree
115	RY*(8)C2 s(70.38%)p0.05(3.27%)d0.37(26.35%)	0.000126665	3.881614383 Hartree
116	RY*(9)C2 s(0.00%)p1.00(18.07%)d4.54(81.93%)	0.000056317	1.836429058 Hartree
117	RY*(10)C2 s(10.06%)p0.00(0.04%)d8.93(89.89%)	0.000008792	2.481458530 Hartree
118	RY*(1)C3 s(2.46%)p38.87(95.61%)d0.78(1.93%)	0.005221581	1.282884003 Hartree
119	RY*(2)C3 s(1.17%)p79.23(93.07%)d4.90(5.75%)	0.005070359	1.498644698 Hartree
120	RY*(3)C3 s(0.00%)p1.00(98.03%)d0.02(1.97%)	0.001146660	0.857176141 Hartree
121	RY*(4)C3 s(85.26%)p0.02(1.62%)d0.15(13.12%)	0.000792918	1.364880917 Hartree
122	RY*(5)C3 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000495467	2.050744392 Hartree
123	RY*(6)C3 s(0.00%)p1.00(1.92%)d51.22(98.08%)	0.000274372	2.021921508 Hartree
124	RY*(7)C3 s(16.47%)p0.25(4.19%)d4.82(79.34%)	0.000124405	2.519730431 Hartree
125	RY*(8)C3 s(1.77%)p2.85(5.05%)d52.69(93.18%)	0.000073581	2.532546797 Hartree
126	RY*(9)C3 s(67.70%)p0.01(0.44%)d0.47(31.86%)	0.000066289	3.787292472 Hartree
127	RY*(10)C3 s(25.19%)p0.00(0.10%)d2.97(74.71%)	0.000013000	2.863327890 Hartree
128	RY*(1)C4 s(0.17%)p99.99(92.43%)d42.33(7.40%)	0.004325563	1.415778918 Hartree
129	RY*(2)C4 s(0.15%)p99.99(98.07%)d12.21(1.79%)	0.002557416	0.944722719 Hartree
130	RY*(3)C4 s(0.00%)p1.00(7.34%)d12.62(92.66%)	0.001001158	1.975700841 Hartree
131	RY*(4)C4 s(0.00%)p1.00(84.42%)d0.18(15.57%)	0.000327312	0.911571151 Hartree
132	RY*(5)C4 s(98.04%)p0.00(0.10%)d0.02(1.86%)	0.000263719	1.283488611 Hartree
133	RY*(6)C4 s(9.60%)p0.15(1.43%)d9.27(88.97%)	0.000107731	2.674661393 Hartree
134	RY*(7)C4 s(19.22%)p0.31(5.94%)d3.89(74.84%)	0.000059253	2.540281034 Hartree
135	RY*(8)C4 s(55.73%)p0.04(2.12%)d0.76(42.15%)	0.000032899	3.597660207 Hartree
136	RY*(9)C4 s(0.05%)p99.99(8.27%)d99.99(91.69%)	0.000018025	1.853940395 Hartree
137	RY*(10)C4 s(17.09%)p0.00(0.02%)d4.85(82.89%)	0.000015404	2.730363436 Hartree
138	RY*(1)C5 s(1.75%)p53.04(93.01%)d2.99(5.24%)	0.004593092	1.390935595 Hartree
139	RY*(2)C5 s(1.94%)p49.95(96.68%)d0.71(1.38%)	0.003440688	0.895375960 Hartree
140	RY*(3)C5 s(0.05%)p99.99(94.48%)d99.99(5.47%)	0.001044550	0.817365541 Hartree
141	RY*(4)C5 s(88.16%)p0.03(2.51%)d0.11(9.33%)	0.000688516	1.322586749 Hartree
142	RY*(5)C5 s(0.00%)p1.00(4.87%)d19.55(95.13%)	0.000349962	2.012438131 Hartree
143	RY*(6)C5 s(5.58%)p0.25(1.39%)d16.66(93.03%)	0.000084924	2.387637158 Hartree
144	RY*(7)C5 s(61.85%)p0.01(0.51%)d0.61(37.64%)	0.000039875	3.756851002 Hartree
145	RY*(8)C5 s(0.13%)p4.75(0.64%)d99.99(99.23%)	0.000038813	1.929807950 Hartree
146	RY*(9)C5 s(14.28%)p0.42(5.93%)d5.59(79.79%)	0.000022293	2.475906103 Hartree
147	RY*(10)C5 s(26.28%)p0.00(0.12%)d2.80(73.60%)	0.000013410	2.904754624 Hartree
148	RY*(1)C6 s(6.20%)p14.90(92.33%)d0.24(1.48%)	0.011941921	1.106640821 Hartree
149	RY*(2)C6 s(0.00%)p1.00(12.13%)d7.24(87.86%)	0.005969329	2.012862758 Hartree
150	RY*(3)C6 s(0.03%)p99.99(80.45%)d99.99(19.52%)	0.004698830	1.282268754 Hartree
151	RY*(4)C6 s(0.15%)p68.77(10.34%)d99.99(89.51%)	0.001939249	2.494560751 Hartree
152	RY*(5)C6 s(72.36%)p0.04(2.81%)d0.34(24.83%)	0.001416051	1.781551905 Hartree
153	RY*(6)C6 s(0.00%)p1.00(0.69%)d99.99(99.31%)	0.000474137	2.015878386 Hartree
154	RY*(7)C6 s(0.37%)p99.99(96.52%)d8.31(3.10%)	0.000131760	0.827207447 Hartree
155	RY*(8)C6 s(37.19%)p0.08(2.92%)d1.61(59.89%)	0.000116631	2.145322041 Hartree
156	RY*(9)C6 s(59.66%)p0.03(2.06%)d0.64(38.28%)	0.000088543	3.750074620 Hartree
157	RY*(10)C6 s(24.29%)p0.01(0.18%)d3.11(75.53%)	0.000013369	2.669436515 Hartree
158	RY*(1)O7 s(20.96%)p3.76(78.91%)d0.01(0.13%)	0.003039908	1.764649031 Hartree
159	RY*(2)O7 s(28.05%)p2.34(65.62%)d0.23(6.33%)	0.002112040	1.364014653 Hartree
160	RY*(3)O7 s(1.16%)p83.01(95.95%)d2.50(2.89%)	0.001466338	1.203061178 Hartree
161	RY*(4)O7 s(50.84%)p0.96(48.59%)d0.01(0.57%)	0.000260709	3.219354842 Hartree
162	RY*(5)O7 s(65.07%)p0.05(3.05%)d0.49(31.88%)	0.000096170	2.678511862 Hartree
163	RY*(6)O7 s(0.37%)p2.28(0.85%)d99.99(98.77%)	0.000065719	2.085228221 Hartree
164	RY*(7)O7 s(28.22%)p0.04(1.22%)d2.50(70.56%)	0.000045011	2.505744492 Hartree
165	RY*(8)O7 s(0.33%)p5.76(1.87%)d99.99(97.80%)	0.000009796	2.105279778 Hartree
166	RY*(9)O7 s(1.91%)p2.03(3.88%)d49.38(94.21%)	0.000018995	2.624653910 Hartree
167	RY*(10)O7 s(3.04%)p0.12(0.36%)d31.83(96.60%)	0.000006578	2.216501364 Hartree
168	RY*(1)C8 s(0.91%)p99.99(92.27%)d7.50(6.82%)	0.003978241	1.431662420 Hartree
169	RY*(2)C8 s(3.22%)p29.83(96.05%)d0.23(0.73%)	0.002846352	0.945021195 Hartree
170	RY*(3)C8 s(0.01%)p99.99(92.55%)d99.99(7.44%)	0.000806696	0.855534256 Hartree
171	RY*(4)C8 s(85.07%)p0.03(2.63%)d0.14(12.30%)	0.000526825	1.382461143 Hartree
172	RY*(5)C8 s(0.01%)p99.99(6.60%)d99.99(93.38%)	0.000344279	1.990464133 Hartree
173	RY*(6)C8 s(9.61%)p0.16(1.50%)d9.25(88.89%)	0.000097453	2.479374500 Hartree
174	RY*(7)C8 s(70.39%)p0.01(0.76%)d0.41(28.84%)	0.000041012	3.877544381 Hartree
175	RY*(8)C8 s(0.04%)p24.10(0.87%)d99.99(99.09%)	0.000037147	1.929170538 Hartree
176	RY*(9)C8 s(20.71%)p0.31(6.38%)d3.52(72.91%)	0.000018337	2.584962990 Hartree
177	RY*(10)C8 s(10.07%)p0.05(0.52%)d8.88(89.42%)	0.000013524	2.578282639 Hartree
178	RY*(1)C9 s(0.14%)p99.99(95.39%)d31.36(4.47%)	0.005611062	1.354608797 Hartree
179	RY*(2)C9 s(0.06%)p99.99(97.67%)d39.20(2.27%)	0.003739088	0.946563306 Hartree
180	RY*(3)C9 s(0.00%)p1.00(26.65%)d2.75(73.35%)	0.001091710	1.726849305 Hartree
181	RY*(4)C9 s(98.56%)p0.00(0.08%)d0.01(1.36%)	0.000345614	1.237413187 Hartree
182	RY*(5)C9 s(0.01%)p99.99(61.46%)d99.99(38.53%)	0.000228784	1.209457549 Hartree
183	RY*(6)C9 s(2.61%)p0.34(0.87%)d37.02(96.52%)	0.000110626	2.531283785 Hartree
184	RY*(7)C9 s(76.37%)p0.00(0.13%)d0.31(23.50%)	0.000051268	3.910643714 Hartree
185	RY*(8)C9 s(0.48%)p12.32(5.94%)d99.99(93.58%)	0.000048340	2.423474988 Hartree
186	RY*(9)C9 s(0.36%)p32.29(11.77%)d99.99(87.86%)	0.000007965	1.841000409 Hartree
187	RY*(10)C9 s(21.43%)p0.01(0.19%)d3.66(78.38%)	0.000014481	2.783496729 Hartree
188	RY*(1)H10 s(100.00%)	0.002178739	0.712970032 Hartree
189	RY*(1)H11 s(100.00%)	0.001176048	0.789272535 Hartree
190	RY*(1)H12 s(100.00%)	0.001790615	0.698571470 Hartree
191	RY*(1)H13 s(100.00%)	0.001217095	0.738537082 Hartree
192	RY*(1)O14 s(0.02%)p99.99(99.88%)d5.64(0.10%)	0.002328075	1.307422608 Hartree
193	RY*(2)O14 s(0.00%)p1.00(97.76%)d0.02(2.24%)	0.000822870	1.141660429 Hartree
194	RY*(3)O14 s(33.11%)p1.19(39.48%)d0.83(27.41%)	0.000229279	1.973362591 Hartree
195	RY*(4)O14 s(68.32%)p0.01(0.54%)d0.46(31.13%)	0.000089284	2.815461455 Hartree
196	RY*(5)O14 s(64.21%)p0.50(31.92%)d0.06(3.87%)	0.000046264	1.715592860 Hartree
197	RY*(6)O14 s(14.64%)p0.35(5.06%)d5.48(80.30%)	0.000036850	2.201369442 Hartree
198	RY*(7)O14 s(0.05%)p35.47(1.66%)d99.99(98.30%)	0.000009418	1.931132061 Hartree
199	RY*(8)O14 s(0.26%)p4.29(1.11%)d99.99(98.63%)	0.000001857	2.018570345 Hartree
200	RY*(9)O14 s(15.87%)p1.33(21.14%)d3.97(62.99%)	0.000006236	2.903552492 Hartree
201	RY*(10)O14 s(3.55%)p0.64(2.27%)d26.54(94.18%)	0.000004463	2.241452344 Hartree
202	RY*(1)H15 s(100.00%)	0.002178084	0.734991266 Hartree
203	RY*(1)H16 s(100.00%)	0.001013789	0.757920654 Hartree
204	RY*(1)H17 s(100.00%)	0.001010798	0.757681051 Hartree
205	RY*(1)C18 s(0.19%)p99.99(90.82%)d47.68(8.99%)	0.004187545	1.036441746 Hartree
206	RY*(2)C18 s(1.55%)p58.35(90.52%)d5.11(7.93%)	0.003115089	1.093533109 Hartree
207	RY*(3)C18 s(9.57%)p8.17(78.18%)d1.28(12.26%)	0.002632602	1.010270581 Hartree
208	RY*(4)C18 s(28.70%)p0.83(23.69%)d1.66(47.62%)	0.001343037	1.615007440 Hartree
209	RY*(5)C18 s(48.69%)p0.02(0.95%)d1.03(50.36%)	0.000482909	1.902211891 Hartree
210	RY*(6)C18 s(6.39%)p0.48(3.07%)d14.16(90.53%)	0.000183642	1.825830252 Hartree
211	RY*(7)C18 s(5.47%)p0.66(3.58%)d16.63(90.95%)	0.000152556	1.961242678 Hartree
212	RY*(8)C18 s(2.27%)p3.91(8.88%)d39.17(88.86%)	0.000065034	2.060372695 Hartree
213	RY*(9)C18 s(2.17%)p0.24(0.53%)d44.87(97.30%)	0.000031388	2.370681535 Hartree
214	RY*(10)C18 s(94.97%)p0.00(0.11%)d0.05(4.92%)	0.000002544	4.217780818 Hartree
215	RY*(1)C19 s(0.08%)p99.99(93.03%)d88.95(6.89%)	0.003007088	1.041196336 Hartree
216	RY*(2)C19 s(1.31%)p70.50(92.24%)d4.93(6.45%)	0.002436295	0.926764282 Hartree
217	RY*(3)C19 s(1.60%)p53.93(86.44%)d7.46(11.96%)	0.001245163	0.918077292 Hartree
218	RY*(4)C19 s(27.02%)p0.25(6.77%)d2.45(66.21%)	0.000387900	1.893812485 Hartree
219	RY*(5)C19 s(30.11%)p0.16(4.86%)d2.16(65.03%)	0.000258576	1.855074923 Hartree
220	RY*(6)C19 s(13.01%)p0.27(3.55%)d6.41(83.44%)	0.000199105	2.088351016 Hartree
221	RY*(7)C19 s(27.38%)p0.18(4.90%)d2.47(67.72%)	0.000108376	2.200529133 Hartree
222	RY*(8)C19 s(31.10%)p0.10(3.23%)d2.11(65.66%)	0.000038143	2.824401272 Hartree
223	RY*(9)C19 s(3.99%)p0.44(1.77%)d23.59(94.24%)	0.000041686	2.309247354 Hartree
224	RY*(10)C19 s(64.35%)p0.05(3.47%)d0.50(32.18%)	0.000005038	3.361264863 Hartree
225	RY*(1)C20 s(5.19%)p16.42(85.30%)d1.83(9.51%)	0.002456751	1.020964708 Hartree
226	RY*(2)C20 s(0.01%)p1.00(80.29%)d0.25(19.70%)	0.001472516	1.053967428 Hartree
227	RY*(3)C20 s(5.65%)p16.14(91.21%)d0.55(3.14%)	0.000372867	0.745587234 Hartree
228	RY*(4)C20 s(80.12%)p0.10(8.09%)d0.15(11.79%)	0.000133468	1.637900504 Hartree
229	RY*(5)C20 s(0.94%)p15.22(14.36%)d89.74(84.69%)	0.000014556	1.997794917 Hartree
230	RY*(6)C20 s(3.10%)p1.80(5.58%)d29.45(91.32%)	0.000007481	2.111986546 Hartree
231	RY*(7)C20 s(1.33%)p5.81(7.75%)d68.19(90.92%)	0.000016207	2.011045096 Hartree
232	RY*(8)C20 s(97.71%)p0.01(0.90%)d0.01(1.39%)	0.000001596	4.090891862 Hartree
233	RY*(9)C20 s(0.21%)p4.63(0.99%)d99.99(98.79%)	0.000008389	2.043442999 Hartree
234	RY*(10)C20 s(5.74%)p1.00(5.74%)d15.42(88.52%)	0.000009289	2.074335023 Hartree
235	RY*(1)H21 s(100.00%)	0.002091952	0.781312316 Hartree
236	RY*(1)H22 s(100.00%)	0.000845373	0.749454869 Hartree
237	RY*(1)H23 s(100.00%)	0.001584268	0.769230292 Hartree
238	RY*(1)H24 s(100.00%)	0.002007744	0.771408805 Hartree
239	RY*(1)H25 s(100.00%)	0.002257153	0.810447671 Hartree
240	RY*(1)H26 s(100.00%)	0.001178947	0.772603212 Hartree
241	RY*(1)H27 s(100.00%)	0.000917201	0.735875754 Hartree
242	RY*(1)Br28 s(6.20%)p7.97(49.42%)d7.15(44.37%)	0.000593256	0.758499242 Hartree
243	RY*(2)Br28 s(0.26%)p1.70(0.44%)d99.99(99.29%)	0.000243861	0.717783835 Hartree
244	RY*(3)Br28 s(0.18%)p13.77(2.48%)d99.99(97.34%)	0.000210605	0.746884540 Hartree
245	RY*(4)Br28 s(36.44%)p0.37(13.44%)d1.38(50.12%)	0.000052107	0.689795367 Hartree
246	RY*(5)Br28 s(2.50%)p19.84(49.51%)d19.23(47.99%)	0.000033221	1.110322951 Hartree
247	RY*(6)Br28 s(44.96%)p0.20(8.92%)d1.03(46.12%)	0.000030757	0.652134027 Hartree
248	RY*(7)Br28 s(0.70%)p99.99(74.96%)d34.61(24.34%)	0.000014391	0.844203719 Hartree
249	RY*(8)Br28 s(99.99%)p0.00(0.01%)d0.00(0.01%)	0.000000037	22.738319089 Hartree
250	RY*(9)Br28 s(90.38%)p0.09(8.34%)d0.01(1.29%)	0.000003484	2.119472559 Hartree
251	RY*(10)Br28 s(99.74%)p0.00(0.01%)d0.00(0.25%)	0.000000133	58.405802699 Hartree
252	RY*(11)Br28 s(5.75%)p15.67(90.09%)d0.72(4.16%)	0.000006622	0.880859000 Hartree
253	RY*(12)Br28 s(12.91%)p0.19(2.46%)d6.56(84.64%)	0.000002373	0.774558542 Hartree

Natural Bond Orbitals

Display Range		- / 253
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.990513999	-0.505525218 Hartree
2	BD(1)C1-H15	3, 4	1.990863158	-0.403394327 Hartree
3	BD(1)C1-H16	5, 6	1.980678378	-0.409013241 Hartree
4	BD(1)C1-H17	7, 8	1.980619552	-0.409046247 Hartree
5	BD(1)C2-C3	9, 10	1.981414144	-0.544133357 Hartree
6	BD(1)C2-O14	11, 12	1.995764187	-0.920908260 Hartree
7	BD(2)C2-O14	13, 14	1.976010725	-0.237598784 Hartree
8	BD(1)C3-C4	15, 16	1.974566487	-0.553106154 Hartree
9	BD(1)C3-C9	17, 18	1.972457480	-0.544222617 Hartree
10	BD(1)C4-C5	19, 20	1.979809541	-0.578134417 Hartree
11	BD(2)C4-C5	21, 22	1.783314133	-0.129786400 Hartree
12	BD(1)C4-H13	23, 24	1.981135657	-0.405729526 Hartree
13	BD(1)C5-C6	25, 26	1.973525551	-0.536625921 Hartree
14	BD(1)C5-H12	27, 28	1.981698920	-0.389596528 Hartree
15	BD(1)C6-O7	29, 30	1.992304250	-0.798924457 Hartree
16	BD(2)C6-O7	31, 32	1.959560894	-0.219155397 Hartree
17	BD(1)C6-C8	33, 34	1.978354598	-0.541028938 Hartree
18	BD(1)C8-C9	35, 36	1.979972997	-0.572082520 Hartree
19	BD(2)C8-C9	37, 38	1.766154023	-0.123230084 Hartree
20	BD(1)C8-H11	39, 40	1.980198277	-0.387638276 Hartree
21	BD(1)C9-H10	41, 42	1.980301465	-0.387745987 Hartree
22	BD(1)C18-C19	43, 44	1.991441595	-0.520194759 Hartree
23	BD(1)C18-H26	45, 46	1.991967308	-0.425564336 Hartree
24	BD(1)C18-H27	47, 48	1.991024558	-0.425176717 Hartree
25	BD(1)C18-Br28	49, 50	1.987983619	-0.181880841 Hartree
26	BD(1)C19-C20	51, 52	1.990620519	-0.473673554 Hartree
27	BD(1)C19-H24	53, 54	1.973367760	-0.371933923 Hartree
28	BD(1)C19-H25	55, 56	1.963522606	-0.368327943 Hartree
29	BD(1)C20-H21	57, 58	1.991092458	-0.374966049 Hartree
30	BD(1)C20-H22	59, 60	1.990430132	-0.383724871 Hartree
31	BD(1)C20-H23	61, 62	1.991171063	-0.378636286 Hartree
32	CR(1)C1	63	1.999387148	-9.957139687 Hartree
33	CR(1)C2	64	1.999250653	-10.020302043 Hartree
34	CR(1)C3	65	1.998933647	-9.909678867 Hartree
35	CR(1)C4	66	1.999068223	-9.926746998 Hartree
36	CR(1)C5	67	1.999042222	-9.912497464 Hartree
37	CR(1)C6	68	1.999045724	-9.983128746 Hartree
38	CR(1)O7	69	1.999759504	-18.759263847 Hartree
39	CR(1)C8	70	1.999038885	-9.910304528 Hartree
40	CR(1)C9	71	1.999082878	-9.918313861 Hartree
41	CR(1)O14	72	1.999804094	-18.741390609 Hartree
42	CR(1)C18	73	1.999428401	-10.005103265 Hartree
43	CR(1)C19	74	1.999209832	-9.932971619 Hartree
44	CR(1)C20	75	1.999462177	-9.935167589 Hartree
45	CR(1)Br28	76	1.999999999	-474.941709212 Hartree
46	CR(2)Br28	77	1.999996207	-55.932332765 Hartree
47	CR(3)Br28	78	1.999920924	-21.692739932 Hartree
48	CR(4)Br28	79	1.999995481	-23.153376584 Hartree
49	CR(5)Br28	80	1.999992888	-39.325970087 Hartree
50	CR(6)Br28	81	1.999996297	-23.152923541 Hartree
51	CR(7)Br28	82	1.999990313	-39.325833022 Hartree
52	CR(8)Br28	83	1.999999261	-23.150957437 Hartree
53	CR(9)Br28	84	1.999997464	-39.324957745 Hartree
54	CR(10)Br28	85	1.999955361	-2.427689884 Hartree
55	CR(11)Br28	86	1.999998496	-2.425877993 Hartree
56	CR(12)Br28	87	1.999997848	-2.425464823 Hartree
57	CR(13)Br28	88	1.999996862	-2.427756189 Hartree
58	CR(14)Br28	89	1.999985647	-2.424956497 Hartree
59	LP(1)C3	90	1.144348409	0.021649698 Hartree
60	LP(1)O7	91	1.965349500	-0.474652390 Hartree
61	LP(2)O7	92	1.702286218	-0.184445735 Hartree
62	LP(1)O14	93	1.977688204	-0.556285128 Hartree
63	LP(2)O14	94	1.894244224	-0.128135617 Hartree
64	LP(1)Br28	95	1.999034726	-0.624287395 Hartree
65	LP(2)Br28	96	1.995422188	-0.099318219 Hartree
66	LP(3)Br28	97	1.989595094	-0.100060867 Hartree
67	RY*(1)C1	98	0.001712705	0.958944840 Hartree
68	RY*(2)C1	99	0.000999373	0.978786017 Hartree
69	RY*(3)C1	100	0.000288047	1.795434388 Hartree
70	RY*(4)C1	101	0.000123353	1.463546782 Hartree
71	RY*(5)C1	102	0.000039462	1.559411439 Hartree
72	RY*(6)C1	103	0.000019646	2.515870837 Hartree
73	RY*(7)C1	104	0.000009651	1.743485724 Hartree
74	RY*(8)C1	105	0.000001761	1.517750677 Hartree
75	RY*(9)C1	106	0.000004363	4.097705397 Hartree
76	RY*(10)C1	107	0.000007534	2.214031943 Hartree
77	RY*(1)C2	108	0.016868831	0.912510983 Hartree
78	RY*(2)C2	109	0.005687531	1.380458148 Hartree
79	RY*(3)C2	110	0.002139637	1.691764688 Hartree
80	RY*(4)C2	111	0.001695279	2.306859042 Hartree
81	RY*(5)C2	112	0.001237348	1.568324604 Hartree
82	RY*(6)C2	113	0.000735631	1.927750340 Hartree
83	RY*(7)C2	114	0.000193812	2.006593564 Hartree
84	RY*(8)C2	115	0.000126665	3.881614383 Hartree
85	RY*(9)C2	116	0.000056317	1.836429058 Hartree
86	RY*(10)C2	117	0.000008792	2.481458530 Hartree
87	RY*(1)C3	118	0.005221581	1.282884003 Hartree
88	RY*(2)C3	119	0.005070359	1.498644698 Hartree
89	RY*(3)C3	120	0.001146660	0.857176141 Hartree
90	RY*(4)C3	121	0.000792918	1.364880917 Hartree
91	RY*(5)C3	122	0.000495467	2.050744392 Hartree
92	RY*(6)C3	123	0.000274372	2.021921508 Hartree
93	RY*(7)C3	124	0.000124405	2.519730431 Hartree
94	RY*(8)C3	125	0.000073581	2.532546797 Hartree
95	RY*(9)C3	126	0.000066289	3.787292472 Hartree
96	RY*(10)C3	127	0.000013000	2.863327890 Hartree
97	RY*(1)C4	128	0.004325563	1.415778918 Hartree
98	RY*(2)C4	129	0.002557416	0.944722719 Hartree
99	RY*(3)C4	130	0.001001158	1.975700841 Hartree
100	RY*(4)C4	131	0.000327312	0.911571151 Hartree
101	RY*(5)C4	132	0.000263719	1.283488611 Hartree
102	RY*(6)C4	133	0.000107731	2.674661393 Hartree
103	RY*(7)C4	134	0.000059253	2.540281034 Hartree
104	RY*(8)C4	135	0.000032899	3.597660207 Hartree
105	RY*(9)C4	136	0.000018025	1.853940395 Hartree
106	RY*(10)C4	137	0.000015404	2.730363436 Hartree
107	RY*(1)C5	138	0.004593092	1.390935595 Hartree
108	RY*(2)C5	139	0.003440688	0.895375960 Hartree
109	RY*(3)C5	140	0.001044550	0.817365541 Hartree
110	RY*(4)C5	141	0.000688516	1.322586749 Hartree
111	RY*(5)C5	142	0.000349962	2.012438131 Hartree
112	RY*(6)C5	143	0.000084924	2.387637158 Hartree
113	RY*(7)C5	144	0.000039875	3.756851002 Hartree
114	RY*(8)C5	145	0.000038813	1.929807950 Hartree
115	RY*(9)C5	146	0.000022293	2.475906103 Hartree
116	RY*(10)C5	147	0.000013410	2.904754624 Hartree
117	RY*(1)C6	148	0.011941921	1.106640821 Hartree
118	RY*(2)C6	149	0.005969329	2.012862758 Hartree
119	RY*(3)C6	150	0.004698830	1.282268754 Hartree
120	RY*(4)C6	151	0.001939249	2.494560751 Hartree
121	RY*(5)C6	152	0.001416051	1.781551905 Hartree
122	RY*(6)C6	153	0.000474137	2.015878386 Hartree
123	RY*(7)C6	154	0.000131760	0.827207447 Hartree
124	RY*(8)C6	155	0.000116631	2.145322041 Hartree
125	RY*(9)C6	156	0.000088543	3.750074620 Hartree
126	RY*(10)C6	157	0.000013369	2.669436515 Hartree
127	RY*(1)O7	158	0.003039908	1.764649031 Hartree
128	RY*(2)O7	159	0.002112040	1.364014653 Hartree
129	RY*(3)O7	160	0.001466338	1.203061178 Hartree
130	RY*(4)O7	161	0.000260709	3.219354842 Hartree
131	RY*(5)O7	162	0.000096170	2.678511862 Hartree
132	RY*(6)O7	163	0.000065719	2.085228221 Hartree
133	RY*(7)O7	164	0.000045011	2.505744492 Hartree
134	RY*(8)O7	165	0.000009796	2.105279778 Hartree
135	RY*(9)O7	166	0.000018995	2.624653910 Hartree
136	RY*(10)O7	167	0.000006578	2.216501364 Hartree
137	RY*(1)C8	168	0.003978241	1.431662420 Hartree
138	RY*(2)C8	169	0.002846352	0.945021195 Hartree
139	RY*(3)C8	170	0.000806696	0.855534256 Hartree
140	RY*(4)C8	171	0.000526825	1.382461143 Hartree
141	RY*(5)C8	172	0.000344279	1.990464133 Hartree
142	RY*(6)C8	173	0.000097453	2.479374500 Hartree
143	RY*(7)C8	174	0.000041012	3.877544381 Hartree
144	RY*(8)C8	175	0.000037147	1.929170538 Hartree
145	RY*(9)C8	176	0.000018337	2.584962990 Hartree
146	RY*(10)C8	177	0.000013524	2.578282639 Hartree
147	RY*(1)C9	178	0.005611062	1.354608797 Hartree
148	RY*(2)C9	179	0.003739088	0.946563306 Hartree
149	RY*(3)C9	180	0.001091710	1.726849305 Hartree
150	RY*(4)C9	181	0.000345614	1.237413187 Hartree
151	RY*(5)C9	182	0.000228784	1.209457549 Hartree
152	RY*(6)C9	183	0.000110626	2.531283785 Hartree
153	RY*(7)C9	184	0.000051268	3.910643714 Hartree
154	RY*(8)C9	185	0.000048340	2.423474988 Hartree
155	RY*(9)C9	186	0.000007965	1.841000409 Hartree
156	RY*(10)C9	187	0.000014481	2.783496729 Hartree
157	RY*(1)H10	188	0.002178739	0.712970032 Hartree
158	RY*(1)H11	189	0.001176048	0.789272535 Hartree
159	RY*(1)H12	190	0.001790615	0.698571470 Hartree
160	RY*(1)H13	191	0.001217095	0.738537082 Hartree
161	RY*(1)O14	192	0.002328075	1.307422608 Hartree
162	RY*(2)O14	193	0.000822870	1.141660429 Hartree
163	RY*(3)O14	194	0.000229279	1.973362591 Hartree
164	RY*(4)O14	195	0.000089284	2.815461455 Hartree
165	RY*(5)O14	196	0.000046264	1.715592860 Hartree
166	RY*(6)O14	197	0.000036850	2.201369442 Hartree
167	RY*(7)O14	198	0.000009418	1.931132061 Hartree
168	RY*(8)O14	199	0.000001857	2.018570345 Hartree
169	RY*(9)O14	200	0.000006236	2.903552492 Hartree
170	RY*(10)O14	201	0.000004463	2.241452344 Hartree
171	RY*(1)H15	202	0.002178084	0.734991266 Hartree
172	RY*(1)H16	203	0.001013789	0.757920654 Hartree
173	RY*(1)H17	204	0.001010798	0.757681051 Hartree
174	RY*(1)C18	205	0.004187545	1.036441746 Hartree
175	RY*(2)C18	206	0.003115089	1.093533109 Hartree
176	RY*(3)C18	207	0.002632602	1.010270581 Hartree
177	RY*(4)C18	208	0.001343037	1.615007440 Hartree
178	RY*(5)C18	209	0.000482909	1.902211891 Hartree
179	RY*(6)C18	210	0.000183642	1.825830252 Hartree
180	RY*(7)C18	211	0.000152556	1.961242678 Hartree
181	RY*(8)C18	212	0.000065034	2.060372695 Hartree
182	RY*(9)C18	213	0.000031388	2.370681535 Hartree
183	RY*(10)C18	214	0.000002544	4.217780818 Hartree
184	RY*(1)C19	215	0.003007088	1.041196336 Hartree
185	RY*(2)C19	216	0.002436295	0.926764282 Hartree
186	RY*(3)C19	217	0.001245163	0.918077292 Hartree
187	RY*(4)C19	218	0.000387900	1.893812485 Hartree
188	RY*(5)C19	219	0.000258576	1.855074923 Hartree
189	RY*(6)C19	220	0.000199105	2.088351016 Hartree
190	RY*(7)C19	221	0.000108376	2.200529133 Hartree
191	RY*(8)C19	222	0.000038143	2.824401272 Hartree
192	RY*(9)C19	223	0.000041686	2.309247354 Hartree
193	RY*(10)C19	224	0.000005038	3.361264863 Hartree
194	RY*(1)C20	225	0.002456751	1.020964708 Hartree
195	RY*(2)C20	226	0.001472516	1.053967428 Hartree
196	RY*(3)C20	227	0.000372867	0.745587234 Hartree
197	RY*(4)C20	228	0.000133468	1.637900504 Hartree
198	RY*(5)C20	229	0.000014556	1.997794917 Hartree
199	RY*(6)C20	230	0.000007481	2.111986546 Hartree
200	RY*(7)C20	231	0.000016207	2.011045096 Hartree
201	RY*(8)C20	232	0.000001596	4.090891862 Hartree
202	RY*(9)C20	233	0.000008389	2.043442999 Hartree
203	RY*(10)C20	234	0.000009289	2.074335023 Hartree
204	RY*(1)H21	235	0.002091952	0.781312316 Hartree
205	RY*(1)H22	236	0.000845373	0.749454869 Hartree
206	RY*(1)H23	237	0.001584268	0.769230292 Hartree
207	RY*(1)H24	238	0.002007744	0.771408805 Hartree
208	RY*(1)H25	239	0.002257153	0.810447671 Hartree
209	RY*(1)H26	240	0.001178947	0.772603212 Hartree
210	RY*(1)H27	241	0.000917201	0.735875754 Hartree
211	RY*(1)Br28	242	0.000593256	0.758499242 Hartree
212	RY*(2)Br28	243	0.000243861	0.717783835 Hartree
213	RY*(3)Br28	244	0.000210605	0.746884540 Hartree
214	RY*(4)Br28	245	0.000052107	0.689795367 Hartree
215	RY*(5)Br28	246	0.000033221	1.110322951 Hartree
216	RY*(6)Br28	247	0.000030757	0.652134027 Hartree
217	RY*(7)Br28	248	0.000014391	0.844203719 Hartree
218	RY*(8)Br28	249	0.000000037	22.738319089 Hartree
219	RY*(9)Br28	250	0.000003484	2.119472559 Hartree
220	RY*(10)Br28	251	0.000000133	58.405802699 Hartree
221	RY*(11)Br28	252	0.000006622	0.880859000 Hartree
222	RY*(12)Br28	253	0.000002373	0.774558542 Hartree
223	BD*(1)C1-C2		0.057667345	0.488436143 Hartree
224	BD*(1)C1-H15		0.004943318	0.552445143 Hartree
225	BD*(1)C1-H16		0.006979527	0.531141606 Hartree
226	BD*(1)C1-H17		0.006972960	0.530939610 Hartree
227	BD*(1)C2-C3		0.057482052	0.612042507 Hartree
228	BD*(1)C2-O14		0.010243449	0.699666790 Hartree
229	BD*(2)C2-O14		0.227456199	0.138635566 Hartree
230	BD*(1)C3-C4		0.023872260	0.686549393 Hartree
231	BD*(1)C3-C9		0.022741898	0.690011219 Hartree
232	BD*(1)C4-C5		0.014010100	0.736918168 Hartree
233	BD*(2)C4-C5		0.293670541	0.161662052 Hartree
234	BD*(1)C4-H13		0.014454792	0.574730465 Hartree
235	BD*(1)C5-C6		0.038586040	0.651558667 Hartree
236	BD*(1)C5-H12		0.012892860	0.591244132 Hartree
237	BD*(1)C6-O7		0.041571130	0.623188259 Hartree
238	BD*(2)C6-O7		0.549373118	0.152570791 Hartree
239	BD*(1)C6-C8		0.042245911	0.653792858 Hartree
240	BD*(1)C8-C9		0.013173115	0.742548524 Hartree
241	BD*(2)C8-C9		0.271214325	0.168478275 Hartree
242	BD*(1)C8-H11		0.012409637	0.606750372 Hartree
243	BD*(1)C9-H10		0.016318306	0.602927511 Hartree
244	BD*(1)C18-C19		0.010533433	0.518332159 Hartree
245	BD*(1)C18-H26		0.008949746	0.618018663 Hartree
246	BD*(1)C18-H27		0.006281147	0.620425905 Hartree
247	BD*(1)C18-Br28		0.297994057	0.080304141 Hartree
248	BD*(1)C19-C20		0.007302806	0.506646941 Hartree
249	BD*(1)C19-H24		0.015174129	0.576718578 Hartree
250	BD*(1)C19-H25		0.021518907	0.576559655 Hartree
251	BD*(1)C20-H21		0.012327112	0.577328089 Hartree
252	BD*(1)C20-H22		0.004798066	0.554331295 Hartree
253	BD*(1)C20-H23		0.007937719	0.563282402 Hartree

Quote

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978

WebMO Job Summary

317264: C11H14O2Br SN2 TS, 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