WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₆H₄BrCl
Symmetry	C2V
Basis	6-311+G(2d,p)
RM062X Energy	-3265.37822901 Hartree
Dipole Moment	0.0628 Debye
Server	batch (126700)
CPU time	418 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.7219986	0.19086532857
b	0.4428115	0.01477060173
c	0.4110048	0.01370964442

Partial Charges

Atom	Symbol	Charge
1	C	-0.544786
2	C	0.730974
3	C	-0.544786
4	C	-0.626320
5	C	1.090452
6	C	-0.626320
7	H	0.161288
8	Cl	-0.035214
9	H	0.161288
10	H	0.158910
11	Br	-0.084397
12	H	0.158910

Molecular Orbitals

Display Range		- / 274
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-485.33334 Hartree
2	A1	2	-102.68545 Hartree
3	A1	2	-63.32636 Hartree
4	A1	2	-57.15329 Hartree
5	B1	2	-57.15068 Hartree
6	B2	2	-57.15064 Hartree
7	A1	2	-10.62117 Hartree
8	A1	2	-10.61687 Hartree
9	B2	2	-10.57360 Hartree
10	A1	2	-10.57356 Hartree
11	B2	2	-10.57248 Hartree
12	A1	2	-10.57248 Hartree
13	A1	2	-9.82795 Hartree
14	A1	2	-9.02115 Hartree
15	A1	2	-7.55305 Hartree
16	B1	2	-7.54641 Hartree
17	B2	2	-7.54631 Hartree
18	A1	2	-6.84886 Hartree
19	B1	2	-6.83877 Hartree
20	B2	2	-6.83868 Hartree
21	A1	2	-2.88010 Hartree
22	B1	2	-2.87648 Hartree
23	B2	2	-2.87636 Hartree
24	A1	2	-2.86740 Hartree
25	A2	2	-2.86740 Hartree
26	A1	2	-1.01969 Hartree
27	A1	2	-0.96807 Hartree
28	A1	2	-0.90058 Hartree
29	B2	2	-0.87958 Hartree
30	A1	2	-0.81578 Hartree
31	B2	2	-0.73007 Hartree
32	A1	2	-0.69216 Hartree
33	A1	2	-0.60378 Hartree
34	B2	2	-0.56882 Hartree
35	A1	2	-0.55216 Hartree
36	B2	2	-0.52246 Hartree
37	A1	2	-0.49950 Hartree
38	B1	2	-0.49344 Hartree
39	B2	2	-0.44779 Hartree
40	A1	2	-0.43337 Hartree
41	B1	2	-0.43229 Hartree
42	B2	2	-0.38912 Hartree
43	B1	2	-0.37284 Hartree
44	B2	2	-0.35947 Hartree
45	A2	2	-0.33900 Hartree
46	B1	2	-0.30087 Hartree
47	A2	0	-0.00983 Hartree
48	B1	0	-0.00828 Hartree
49	A1	0	0.00173 Hartree
50	A1	0	0.01434 Hartree
51	B2	0	0.02158 Hartree
52	A1	0	0.02428 Hartree
53	A1	0	0.04073 Hartree
54	B2	0	0.04822 Hartree
55	B1	0	0.04985 Hartree
56	A1	0	0.05490 Hartree
57	A1	0	0.06445 Hartree
58	B1	0	0.06620 Hartree
59	B2	0	0.07608 Hartree
60	A2	0	0.08519 Hartree
61	A1	0	0.09111 Hartree
62	A1	0	0.10164 Hartree
63	B1	0	0.10629 Hartree
64	B2	0	0.10896 Hartree
65	A2	0	0.12932 Hartree
66	A1	0	0.13586 Hartree
67	B1	0	0.14025 Hartree
68	B1	0	0.14562 Hartree
69	B2	0	0.14616 Hartree
70	A1	0	0.14793 Hartree
71	B2	0	0.16411 Hartree
72	A1	0	0.16432 Hartree
73	B1	0	0.16757 Hartree
74	A1	0	0.19433 Hartree
75	B2	0	0.19643 Hartree
76	B1	0	0.19953 Hartree
77	A1	0	0.20434 Hartree
78	A1	0	0.21534 Hartree
79	B2	0	0.21606 Hartree
80	B2	0	0.22237 Hartree
81	A1	0	0.23142 Hartree
82	B2	0	0.24687 Hartree
83	A1	0	0.24710 Hartree
84	A1	0	0.25280 Hartree
85	B2	0	0.26334 Hartree
86	B2	0	0.27309 Hartree
87	A1	0	0.28441 Hartree
88	A1	0	0.31273 Hartree
89	B2	0	0.31314 Hartree
90	B2	0	0.31550 Hartree
91	A1	0	0.33745 Hartree
92	A2	0	0.36122 Hartree
93	B1	0	0.38090 Hartree
94	A1	0	0.41033 Hartree
95	A1	0	0.41384 Hartree
96	B2	0	0.42916 Hartree
97	B1	0	0.43297 Hartree
98	B2	0	0.46247 Hartree
99	A1	0	0.46880 Hartree
100	B1	0	0.47172 Hartree
101	B1	0	0.48780 Hartree
102	A2	0	0.49724 Hartree
103	A1	0	0.50144 Hartree
104	B2	0	0.50224 Hartree
105	B2	0	0.52257 Hartree
106	A1	0	0.53238 Hartree
107	A1	0	0.53838 Hartree
108	A2	0	0.54604 Hartree
109	B2	0	0.55424 Hartree
110	B1	0	0.55478 Hartree
111	B1	0	0.58430 Hartree
112	A1	0	0.58596 Hartree
113	A1	0	0.61195 Hartree
114	A2	0	0.62411 Hartree
115	A1	0	0.63315 Hartree
116	B2	0	0.63368 Hartree
117	B1	0	0.64383 Hartree
118	A1	0	0.66577 Hartree
119	B2	0	0.67202 Hartree
120	B2	0	0.68121 Hartree
121	A2	0	0.68432 Hartree
122	A1	0	0.71289 Hartree
123	B1	0	0.71313 Hartree
124	A1	0	0.73500 Hartree
125	B1	0	0.74102 Hartree
126	A2	0	0.78192 Hartree
127	B2	0	0.79284 Hartree
128	A1	0	0.79544 Hartree
129	A1	0	0.80660 Hartree
130	B2	0	0.80722 Hartree
131	B2	0	0.83301 Hartree
132	A1	0	0.85138 Hartree
133	A1	0	0.85671 Hartree
134	B2	0	0.85853 Hartree
135	A2	0	0.87682 Hartree
136	A1	0	0.87991 Hartree
137	B2	0	0.90833 Hartree
138	A1	0	0.92748 Hartree
139	B1	0	0.93274 Hartree
140	B2	0	0.96441 Hartree
141	B1	0	0.97523 Hartree
142	A1	0	1.00540 Hartree
143	B2	0	1.05141 Hartree
144	A1	0	1.06448 Hartree
145	A2	0	1.14223 Hartree
146	B2	0	1.14446 Hartree
147	B1	0	1.17693 Hartree
148	A1	0	1.20170 Hartree
149	A1	0	1.22168 Hartree
150	A2	0	1.25457 Hartree
151	B1	0	1.25503 Hartree
152	A1	0	1.26639 Hartree
153	B2	0	1.31793 Hartree
154	A1	0	1.32474 Hartree
155	A1	0	1.33561 Hartree
156	B1	0	1.34145 Hartree
157	B2	0	1.35438 Hartree
158	B2	0	1.37250 Hartree
159	A1	0	1.40748 Hartree
160	A1	0	1.50590 Hartree
161	B2	0	1.51672 Hartree
162	B2	0	1.53554 Hartree
163	A1	0	1.56963 Hartree
164	A2	0	1.59573 Hartree
165	A1	0	1.60430 Hartree
166	B2	0	1.62555 Hartree
167	A1	0	1.72186 Hartree
168	B1	0	1.77236 Hartree
169	B2	0	1.78986 Hartree
170	A2	0	1.79623 Hartree
171	A1	0	1.84288 Hartree
172	A2	0	1.86802 Hartree
173	B1	0	1.92093 Hartree
174	A1	0	1.94964 Hartree
175	A2	0	2.00622 Hartree
176	B2	0	2.03034 Hartree
177	B1	0	2.03571 Hartree
178	B1	0	2.10768 Hartree
179	A1	0	2.15303 Hartree
180	B2	0	2.18275 Hartree
181	A1	0	2.29165 Hartree
182	B2	0	2.29240 Hartree
183	B1	0	2.31740 Hartree
184	A1	0	2.38235 Hartree
185	B2	0	2.38264 Hartree
186	A2	0	2.40475 Hartree
187	A1	0	2.41810 Hartree
188	B2	0	2.45797 Hartree
189	A1	0	2.49401 Hartree
190	B1	0	2.52459 Hartree
191	B2	0	2.53502 Hartree
192	A1	0	2.56674 Hartree
193	A1	0	2.63111 Hartree
194	B2	0	2.64441 Hartree
195	B1	0	2.67450 Hartree
196	A1	0	2.74008 Hartree
197	B2	0	2.74938 Hartree
198	A1	0	2.77163 Hartree
199	B2	0	2.77438 Hartree
200	B1	0	2.85034 Hartree
201	B1	0	2.85901 Hartree
202	A1	0	2.86676 Hartree
203	A2	0	2.88949 Hartree
204	A2	0	2.89803 Hartree
205	B2	0	2.95971 Hartree
206	A1	0	2.97147 Hartree
207	B2	0	3.00999 Hartree
208	A2	0	3.03744 Hartree
209	A1	0	3.09109 Hartree
210	B1	0	3.12041 Hartree
211	B1	0	3.15458 Hartree
212	B2	0	3.21287 Hartree
213	A1	0	3.22605 Hartree
214	A2	0	3.26232 Hartree
215	A2	0	3.28086 Hartree
216	B2	0	3.29093 Hartree
217	A1	0	3.33279 Hartree
218	B1	0	3.34498 Hartree
219	B2	0	3.34986 Hartree
220	B1	0	3.38243 Hartree
221	A1	0	3.39162 Hartree
222	B2	0	3.45236 Hartree
223	A1	0	3.46288 Hartree
224	A1	0	3.49418 Hartree
225	A2	0	3.55540 Hartree
226	A1	0	3.56302 Hartree
227	B1	0	3.56562 Hartree
228	A2	0	3.57565 Hartree
229	B1	0	3.57825 Hartree
230	B2	0	3.58722 Hartree
231	A1	0	3.62427 Hartree
232	B1	0	3.63394 Hartree
233	A2	0	3.72137 Hartree
234	B2	0	3.75759 Hartree
235	A1	0	3.81536 Hartree
236	B2	0	3.81784 Hartree
237	A1	0	3.84913 Hartree
238	B2	0	3.87632 Hartree
239	B2	0	3.92398 Hartree
240	A1	0	3.94255 Hartree
241	B2	0	3.95775 Hartree
242	A1	0	3.98284 Hartree
243	A1	0	4.05976 Hartree
244	A1	0	4.36051 Hartree
245	B2	0	4.48263 Hartree
246	A1	0	4.55522 Hartree
247	A1	0	4.69651 Hartree
248	B2	0	4.79349 Hartree
249	B2	0	5.24831 Hartree
250	A2	0	6.32900 Hartree
251	A1	0	6.37506 Hartree
252	B1	0	6.38036 Hartree
253	B2	0	6.53899 Hartree
254	A1	0	6.54401 Hartree
255	A1	0	7.11395 Hartree
256	B1	0	7.64586 Hartree
257	B2	0	7.76890 Hartree
258	A1	0	7.93311 Hartree
259	A1	0	10.07290 Hartree
260	A1	0	23.63474 Hartree
261	B2	0	24.05806 Hartree
262	A1	0	24.05860 Hartree
263	B2	0	24.09618 Hartree
264	A1	0	24.11153 Hartree
265	A1	0	24.18309 Hartree
266	B1	0	25.97458 Hartree
267	B2	0	26.36769 Hartree
268	A1	0	27.45491 Hartree
269	A1	0	48.51939 Hartree
270	A1	0	216.18617 Hartree
271	B1	0	290.79796 Hartree
272	B2	0	290.93216 Hartree
273	A1	0	291.133511021.12116 Hartree
274	A1	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	-0.21728
2	C	-0.12003
3	C	-0.21728
4	C	-0.21483
5	C	-0.05211
6	C	-0.21483
7	H	0.23522
8	Cl	0.01562
9	H	0.23522
10	H	0.23506
11	Br	0.08018
12	H	0.23506

Natural Atomic Orbitals

Display Range		- / 274
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993925	-10.573361362 Hartree
2	C1 Val(2s)	0.942382872	-0.112643462 Hartree
3	C1 Ryd(3s)	0.001469598	2.100368443 Hartree
4	C1 Ryd(4s)	0.000169378	7.585816793 Hartree
5	C1 Ryd(5s)	0.000011280	12.519770109 Hartree
6	C1 Val(2p)	0.988658540	-0.137682009 Hartree
7	C1 Ryd(3p)	0.001111138	0.588269974 Hartree
8	C1 Ryd(4p)	0.000337270	0.266121207 Hartree
9	C1 Ryd(5p)	0.000016255	2.790769007 Hartree
10	C1 Val(2p)	1.169931160	-0.096666580 Hartree
11	C1 Ryd(3p)	0.005155980	1.110305840 Hartree
12	C1 Ryd(4p)	0.000222003	0.724895622 Hartree
13	C1 Ryd(5p)	0.000069758	3.621474503 Hartree
14	C1 Val(2p)	1.095288794	-0.065937376 Hartree
15	C1 Ryd(3p)	0.006170135	0.993584385 Hartree
16	C1 Ryd(5p)	0.000163972	0.702393977 Hartree
17	C1 Ryd(4p)	0.000199868	3.631153490 Hartree
18	C1 Ryd(3d)	0.000650960	1.337275684 Hartree
19	C1 Ryd(4d)	0.000036321	3.067037374 Hartree
20	C1 Ryd(3d)	0.000396526	1.336308565 Hartree
21	C1 Ryd(4d)	0.000075509	3.106314134 Hartree
22	C1 Ryd(3d)	0.001062728	2.128828606 Hartree
23	C1 Ryd(4d)	0.000582325	3.761171341 Hartree
24	C1 Ryd(3d)	0.001481393	1.682211660 Hartree
25	C1 Ryd(4d)	0.000078024	3.497951376 Hartree
26	C1 Ryd(3d)	0.001368600	2.224724822 Hartree
27	C1 Ryd(4d)	0.000196448	3.658855248 Hartree
28	C2 Cor(1s)	1.999992676	-10.616798262 Hartree
29	C2 Val(2s)	0.947230918	-0.175967070 Hartree
30	C2 Ryd(3s)	0.001354176	1.439927251 Hartree
31	C2 Ryd(4s)	0.000273418	6.029106075 Hartree
32	C2 Ryd(5s)	0.000005568	13.813238262 Hartree
33	C2 Val(2p)	1.074641995	-0.169063695 Hartree
34	C2 Ryd(3p)	0.001181675	0.626587307 Hartree
35	C2 Ryd(4p)	0.000114899	1.965050850 Hartree
36	C2 Ryd(5p)	0.000031312	1.123429025 Hartree
37	C2 Val(2p)	1.089701757	-0.068664758 Hartree
38	C2 Ryd(3p)	0.006067446	0.834599134 Hartree
39	C2 Ryd(5p)	0.000087772	3.019091442 Hartree
40	C2 Ryd(4p)	0.000098058	2.373257416 Hartree
41	C2 Val(2p)	0.982328218	-0.142468580 Hartree
42	C2 Ryd(3p)	0.006388898	0.990883768 Hartree
43	C2 Ryd(4p)	0.000253254	2.860208235 Hartree
44	C2 Ryd(5p)	0.000042685	1.639010385 Hartree
45	C2 Ryd(3d)	0.000340789	1.176589529 Hartree
46	C2 Ryd(4d)	0.000152115	3.320623461 Hartree
47	C2 Ryd(3d)	0.001813716	1.099934407 Hartree
48	C2 Ryd(4d)	0.000080135	3.312910568 Hartree
49	C2 Ryd(3d)	0.001339121	1.781270616 Hartree
50	C2 Ryd(4d)	0.000387492	3.770376540 Hartree
51	C2 Ryd(3d)	0.001541438	2.302015261 Hartree
52	C2 Ryd(4d)	0.000270529	3.623270558 Hartree
53	C2 Ryd(3d)	0.003991192	1.549646456 Hartree
54	C2 Ryd(4d)	0.000322850	3.668999736 Hartree
55	C3 Cor(1s)	1.999993925	-10.573361362 Hartree
56	C3 Val(2s)	0.942382872	-0.112643462 Hartree
57	C3 Ryd(3s)	0.001469598	2.100368407 Hartree
58	C3 Ryd(4s)	0.000169378	7.585824740 Hartree
59	C3 Ryd(5s)	0.000011280	12.519761562 Hartree
60	C3 Val(2p)	0.988658540	-0.137682009 Hartree
61	C3 Ryd(3p)	0.001111138	0.588269974 Hartree
62	C3 Ryd(4p)	0.000337270	0.266121208 Hartree
63	C3 Ryd(5p)	0.000016255	2.790769007 Hartree
64	C3 Val(2p)	1.169931160	-0.096666580 Hartree
65	C3 Ryd(3p)	0.005155980	1.110305840 Hartree
66	C3 Ryd(4p)	0.000222003	0.724895626 Hartree
67	C3 Ryd(5p)	0.000069758	3.621474504 Hartree
68	C3 Val(2p)	1.095288794	-0.065937376 Hartree
69	C3 Ryd(3p)	0.006170135	0.993584386 Hartree
70	C3 Ryd(5p)	0.000163972	0.702393969 Hartree
71	C3 Ryd(4p)	0.000199868	3.631153491 Hartree
72	C3 Ryd(3d)	0.000650960	1.337275684 Hartree
73	C3 Ryd(4d)	0.000036321	3.067037374 Hartree
74	C3 Ryd(3d)	0.000396526	1.336308565 Hartree
75	C3 Ryd(4d)	0.000075509	3.106314134 Hartree
76	C3 Ryd(3d)	0.001062728	2.128828606 Hartree
77	C3 Ryd(4d)	0.000582325	3.761171342 Hartree
78	C3 Ryd(3d)	0.001481393	1.682211660 Hartree
79	C3 Ryd(4d)	0.000078024	3.497951376 Hartree
80	C3 Ryd(3d)	0.001368600	2.224724822 Hartree
81	C3 Ryd(4d)	0.000196448	3.658855248 Hartree
82	C4 Cor(1s)	1.999993813	-10.572624637 Hartree
83	C4 Val(2s)	0.943242869	-0.114093197 Hartree
84	C4 Ryd(3s)	0.001324748	2.125653396 Hartree
85	C4 Ryd(4s)	0.000160522	6.265476741 Hartree
86	C4 Ryd(5s)	0.000015203	14.326504312 Hartree
87	C4 Val(2p)	0.993636716	-0.138393292 Hartree
88	C4 Ryd(3p)	0.001048971	0.594967437 Hartree
89	C4 Ryd(4p)	0.000381366	0.261106204 Hartree
90	C4 Ryd(5p)	0.000013924	2.785845586 Hartree
91	C4 Val(2p)	1.163299868	-0.093904508 Hartree
92	C4 Ryd(3p)	0.004956123	1.083373529 Hartree
93	C4 Ryd(4p)	0.000286683	0.665861941 Hartree
94	C4 Ryd(5p)	0.000089558	3.614217982 Hartree
95	C4 Val(2p)	1.094571013	-0.064871797 Hartree
96	C4 Ryd(3p)	0.005700217	1.011968364 Hartree
97	C4 Ryd(4p)	0.000216085	0.813695715 Hartree
98	C4 Ryd(5p)	0.000194918	3.640442591 Hartree
99	C4 Ryd(3d)	0.000642414	1.311072837 Hartree
100	C4 Ryd(4d)	0.000035613	3.093075639 Hartree
101	C4 Ryd(3d)	0.000363655	1.312154519 Hartree
102	C4 Ryd(4d)	0.000081141	3.140593511 Hartree
103	C4 Ryd(3d)	0.001036752	2.226078128 Hartree
104	C4 Ryd(4d)	0.000582628	3.788996301 Hartree
105	C4 Ryd(3d)	0.001370935	1.710802449 Hartree
106	C4 Ryd(4d)	0.000079117	3.529703441 Hartree
107	C4 Ryd(3d)	0.001320505	2.235962283 Hartree
108	C4 Ryd(4d)	0.000181178	3.683109712 Hartree
109	C5 Cor(1s)	1.999992485	-10.621105975 Hartree
110	C5 Val(2s)	0.927002612	-0.166667941 Hartree
111	C5 Ryd(3s)	0.000615758	1.233580305 Hartree
112	C5 Ryd(4s)	0.000271148	3.116599184 Hartree
113	C5 Ryd(5s)	0.000009668	17.819774831 Hartree
114	C5 Val(2p)	1.065135700	-0.167798773 Hartree
115	C5 Ryd(3p)	0.001080122	0.671640331 Hartree
116	C5 Ryd(4p)	0.000114927	2.080295667 Hartree
117	C5 Ryd(5p)	0.000060292	0.980903625 Hartree
118	C5 Val(2p)	1.102241548	-0.075981542 Hartree
119	C5 Ryd(3p)	0.005440392	0.953701574 Hartree
120	C5 Ryd(5p)	0.000078641	3.245141530 Hartree
121	C5 Ryd(4p)	0.000107088	2.437927356 Hartree
122	C5 Val(2p)	0.933857577	-0.129911899 Hartree
123	C5 Ryd(3p)	0.006433891	1.009568832 Hartree
124	C5 Ryd(4p)	0.000252237	2.981223503 Hartree
125	C5 Ryd(5p)	0.000114193	1.949065531 Hartree
126	C5 Ryd(3d)	0.000379923	1.236440999 Hartree
127	C5 Ryd(4d)	0.000115197	3.273104462 Hartree
128	C5 Ryd(3d)	0.002225484	1.201216950 Hartree
129	C5 Ryd(4d)	0.000070267	3.281880993 Hartree
130	C5 Ryd(3d)	0.001500567	1.937596687 Hartree
131	C5 Ryd(4d)	0.000384773	3.788382687 Hartree
132	C5 Ryd(3d)	0.001422620	2.321491985 Hartree
133	C5 Ryd(4d)	0.000286103	3.651478840 Hartree
134	C5 Ryd(3d)	0.002565379	1.991493588 Hartree
135	C5 Ryd(4d)	0.000350665	3.674402261 Hartree
136	C6 Cor(1s)	1.999993813	-10.572624637 Hartree
137	C6 Val(2s)	0.943242869	-0.114093197 Hartree
138	C6 Ryd(3s)	0.001324748	2.125653427 Hartree
139	C6 Ryd(4s)	0.000160522	6.265466567 Hartree
140	C6 Ryd(5s)	0.000015204	14.326514265 Hartree
141	C6 Val(2p)	0.993636716	-0.138393292 Hartree
142	C6 Ryd(3p)	0.001048971	0.594967437 Hartree
143	C6 Ryd(4p)	0.000381366	0.261106204 Hartree
144	C6 Ryd(5p)	0.000013924	2.785845586 Hartree
145	C6 Val(2p)	1.163299868	-0.093904508 Hartree
146	C6 Ryd(3p)	0.004956123	1.083373529 Hartree
147	C6 Ryd(4p)	0.000286683	0.665861938 Hartree
148	C6 Ryd(5p)	0.000089558	3.614217981 Hartree
149	C6 Val(2p)	1.094571013	-0.064871797 Hartree
150	C6 Ryd(3p)	0.005700217	1.011968363 Hartree
151	C6 Ryd(4p)	0.000216085	0.813695725 Hartree
152	C6 Ryd(5p)	0.000194918	3.640442590 Hartree
153	C6 Ryd(3d)	0.000642414	1.311072837 Hartree
154	C6 Ryd(4d)	0.000035613	3.093075640 Hartree
155	C6 Ryd(3d)	0.000363655	1.312154519 Hartree
156	C6 Ryd(4d)	0.000081141	3.140593511 Hartree
157	C6 Ryd(3d)	0.001036752	2.226078127 Hartree
158	C6 Ryd(4d)	0.000582628	3.788996301 Hartree
159	C6 Ryd(3d)	0.001370935	1.710802449 Hartree
160	C6 Ryd(4d)	0.000079117	3.529703441 Hartree
161	C6 Ryd(3d)	0.001320505	2.235962283 Hartree
162	C6 Ryd(4d)	0.000181178	3.683109713 Hartree
163	H7 Val(1s)	0.762936155	0.061862914 Hartree
164	H7 Ryd(2s)	0.000887358	0.730423104 Hartree
165	H7 Ryd(3s)	0.000156363	2.397636491 Hartree
166	H7 Ryd(2p)	0.000072890	1.828384747 Hartree
167	H7 Ryd(2p)	0.000535015	2.496772740 Hartree
168	H7 Ryd(2p)	0.000195365	2.347150640 Hartree
169	Cl8 Cor(1s)	1.999999993	-102.285825028 Hartree
170	Cl8 Cor(2s)	1.999991477	-10.227462920 Hartree
171	Cl8 Val(3s)	1.828702732	-0.800346008 Hartree
172	Cl8 Ryd(4s)	0.000632515	1.694772387 Hartree
173	Cl8 Ryd(5s)	0.000020058	1.266842052 Hartree
174	Cl8 Ryd(6s)	0.000001731	16.953880732 Hartree
175	Cl8 Ryd(7s)	0.000000001	208.256699812 Hartree
176	Cl8 Cor(2p)	1.999999016	-7.546398636 Hartree
177	Cl8 Val(3p)	1.929739322	-0.384324691 Hartree
178	Cl8 Ryd(4p)	0.002015089	0.446828539 Hartree
179	Cl8 Ryd(5p)	0.000012798	0.680952007 Hartree
180	Cl8 Ryd(7p)	0.000002477	6.032938663 Hartree
181	Cl8 Ryd(6p)	0.000002521	21.657411655 Hartree
182	Cl8 Cor(2p)	1.999998929	-7.546294527 Hartree
183	Cl8 Val(3p)	1.969633317	-0.388053965 Hartree
184	Cl8 Ryd(4p)	0.001440365	0.491692948 Hartree
185	Cl8 Ryd(5p)	0.000044426	0.951233924 Hartree
186	Cl8 Ryd(6p)	0.000011814	6.452645435 Hartree
187	Cl8 Ryd(7p)	0.000001097	20.740701364 Hartree
188	Cl8 Cor(2p)	1.999997647	-7.553102863 Hartree
189	Cl8 Val(3p)	1.234324515	-0.285804537 Hartree
190	Cl8 Ryd(4p)	0.002544702	0.481861678 Hartree
191	Cl8 Ryd(5p)	0.000069131	0.802874360 Hartree
192	Cl8 Ryd(6p)	0.000028234	9.863414805 Hartree
193	Cl8 Ryd(7p)	0.000001855	17.545251933 Hartree
194	Cl8 Ryd(3d)	0.000083029	0.600835099 Hartree
195	Cl8 Ryd(4d)	0.000004123	2.349439246 Hartree
196	Cl8 Ryd(3d)	0.003687557	0.745147752 Hartree
197	Cl8 Ryd(4d)	0.000016818	2.500603322 Hartree
198	Cl8 Ryd(3d)	0.001449827	0.938933775 Hartree
199	Cl8 Ryd(4d)	0.000044492	2.658730282 Hartree
200	Cl8 Ryd(3d)	0.000084563	0.652805266 Hartree
201	Cl8 Ryd(4d)	0.000005665	2.425103521 Hartree
202	Cl8 Ryd(3d)	0.009768483	1.236910185 Hartree
203	Cl8 Ryd(4d)	0.000019144	2.799475173 Hartree
204	H9 Val(1s)	0.762936155	0.061862914 Hartree
205	H9 Ryd(2s)	0.000887358	0.730423104 Hartree
206	H9 Ryd(3s)	0.000156363	2.397636490 Hartree
207	H9 Ryd(2p)	0.000072890	1.828384747 Hartree
208	H9 Ryd(2p)	0.000535015	2.496772740 Hartree
209	H9 Ryd(2p)	0.000195365	2.347150640 Hartree
210	H10 Val(1s)	0.763083745	0.062579938 Hartree
211	H10 Ryd(2s)	0.000892890	0.725233198 Hartree
212	H10 Ryd(3s)	0.000155006	2.402895090 Hartree
213	H10 Ryd(2p)	0.000079267	1.822844532 Hartree
214	H10 Ryd(2p)	0.000532167	2.495861688 Hartree
215	H10 Ryd(2p)	0.000197493	2.332052130 Hartree
216	Br11 Cor(1s)	2.000000000	-480.538395794 Hartree
217	Br11 Cor(2s)	1.999999968	-66.175575624 Hartree
218	Br11 Cor(3s)	1.999997823	-10.966774892 Hartree
219	Br11 Val(4s)	1.852779807	-0.765382564 Hartree
220	Br11 Ryd(5s)	0.001350797	1.241596533 Hartree
221	Br11 Ryd(6s)	0.000016066	0.927186676 Hartree
222	Br11 Ryd(7s)	0.000000691	6.855629592 Hartree
223	Br11 Ryd(9s)	0.000000000	957.285810882 Hartree
224	Br11 Ryd(8s)	0.000000050	112.033036927 Hartree
225	Br11 Cor(2p)	1.999999952	-57.150423041 Hartree
226	Br11 Cor(3p)	1.999999805	-6.838998646 Hartree
227	Br11 Val(4p)	1.937526153	-0.352213562 Hartree
228	Br11 Ryd(5p)	0.001490874	0.468923246 Hartree
229	Br11 Ryd(6p)	0.000019728	0.245025113 Hartree
230	Br11 Ryd(7p)	0.000006335	3.660492668 Hartree
231	Br11 Ryd(8p)	0.000001803	11.394815120 Hartree
232	Br11 Ryd(9p)	0.000000004	285.212310159 Hartree
233	Br11 Cor(2p)	1.999999816	-57.150379583 Hartree
234	Br11 Cor(3p)	1.999999781	-6.838907752 Hartree
235	Br11 Val(4p)	1.973079349	-0.355442639 Hartree
236	Br11 Ryd(5p)	0.001093177	0.546799680 Hartree
237	Br11 Ryd(6p)	0.000034008	0.249872963 Hartree
238	Br11 Ryd(7p)	0.000016967	3.889765152 Hartree
239	Br11 Ryd(8p)	0.000001033	11.056132272 Hartree
240	Br11 Ryd(9p)	0.000000004	285.207791373 Hartree
241	Br11 Cor(2p)	1.999999680	-57.153023608 Hartree
242	Br11 Cor(3p)	1.999999198	-6.849135543 Hartree
243	Br11 Val(4p)	1.141234646	-0.252175663 Hartree
244	Br11 Ryd(5p)	0.003259614	0.556541743 Hartree
245	Br11 Ryd(7p)	0.000021736	0.252032595 Hartree
246	Br11 Ryd(6p)	0.000033244	4.879953823 Hartree
247	Br11 Ryd(8p)	0.000003311	9.830077611 Hartree
248	Br11 Ryd(9p)	0.000000021	285.404641070 Hartree
249	Br11 Cor(3d)	1.999991718	-2.867383769 Hartree
250	Br11 Ryd(4d)	0.000093674	0.583230386 Hartree
251	Br11 Ryd(5d)	0.000018725	1.720891019 Hartree
252	Br11 Ryd(6d)	0.000000030	6.268118859 Hartree
253	Br11 Cor(3d)	1.999983276	-2.876461416 Hartree
254	Br11 Ryd(4d)	0.002477819	0.704942800 Hartree
255	Br11 Ryd(5d)	0.000007002	1.909468151 Hartree
256	Br11 Ryd(6d)	0.000004851	6.263782978 Hartree
257	Br11 Cor(3d)	1.999954618	-2.876275422 Hartree
258	Br11 Ryd(4d)	0.000630464	0.995678559 Hartree
259	Br11 Ryd(5d)	0.000076744	2.206551702 Hartree
260	Br11 Ryd(6d)	0.000001186	6.290292034 Hartree
261	Br11 Cor(3d)	1.999980162	-2.867370868 Hartree
262	Br11 Ryd(4d)	0.000069222	0.643302158 Hartree
263	Br11 Ryd(5d)	0.000009460	1.812111510 Hartree
264	Br11 Ryd(6d)	0.000000098	6.293906826 Hartree
265	Br11 Cor(3d)	1.999923299	-2.879946192 Hartree
266	Br11 Ryd(4d)	0.004603801	1.614838347 Hartree
267	Br11 Ryd(6d)	0.000008733	2.341501896 Hartree
268	Br11 Ryd(5d)	0.000014833	6.170502699 Hartree
269	H12 Val(1s)	0.763083745	0.062579938 Hartree
270	H12 Ryd(2s)	0.000892890	0.725233198 Hartree
271	H12 Ryd(3s)	0.000155006	2.402895090 Hartree
272	H12 Ryd(2p)	0.000079267	1.822844532 Hartree
273	H12 Ryd(2p)	0.000532167	2.495861688 Hartree
274	H12 Ryd(2p)	0.000197493	2.332052130 Hartree

Natural Hybrid Orbitals

Display Range		- / 274
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993925	-10.573361362 Hartree
2	CR(1)C2 s(100.00%)	1.999992676	-10.616798262 Hartree
3	CR(1)C3 s(100.00%)	1.999993925	-10.573361362 Hartree
4	CR(1)C4 s(100.00%)	1.999993813	-10.572624637 Hartree
5	CR(1)C5 s(100.00%)	1.999992485	-10.621105975 Hartree
6	CR(1)C6 s(100.00%)	1.999993813	-10.572624637 Hartree
7	CR(1)Cl8 s(100.00%)	1.999999993	-102.285825028 Hartree
8	CR(2)Cl8 s(100.00%)	1.999991477	-10.227462920 Hartree
9	CR(3)Cl8 s(0.00%)p1.00(100.00%)	1.999999016	-7.546398636 Hartree
10	CR(4)Cl8 s(0.00%)p1.00(100.00%)	1.999998929	-7.546294527 Hartree
11	CR(5)Cl8 s(0.00%)p1.00(100.00%)	1.999997647	-7.553102863 Hartree
12	CR(1)Br11 s(100.00%)	2.000000000	-480.538395794 Hartree
13	CR(2)Br11 s(100.00%)	1.999999968	-66.175575624 Hartree
14	CR(3)Br11 s(100.00%)	1.999997823	-10.966774892 Hartree
15	CR(4)Br11 s(0.00%)p1.00(100.00%)	1.999999952	-57.150423041 Hartree
16	CR(5)Br11 s(0.00%)p1.00(100.00%)	1.999999805	-6.838998646 Hartree
17	CR(6)Br11 s(0.00%)p1.00(100.00%)	1.999999816	-57.150379583 Hartree
18	CR(7)Br11 s(0.00%)p1.00(100.00%)	1.999999781	-6.838907752 Hartree
19	CR(8)Br11 s(0.00%)p1.00(100.00%)	1.999999680	-57.153023608 Hartree
20	CR(9)Br11 s(0.00%)p1.00(100.00%)	1.999999198	-6.849135543 Hartree
21	CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999991718	-2.867383769 Hartree
22	CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999983276	-2.876461416 Hartree
23	CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999954618	-2.876275422 Hartree
24	CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999980162	-2.867370868 Hartree
25	CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999923299	-2.879946192 Hartree
26	LP(1)Cl8 s(82.06%)p0.22(17.91%)d0.00(0.03%)	1.992558438	-0.778712627 Hartree
27	LP(2)Cl8 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.970610689	-0.388076527 Hartree
28	LP(3)Cl8 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.930996116	-0.384493169 Hartree
29	LP(1)Br11 s(85.71%)p0.17(14.28%)d0.00(0.01%)	1.994019279	-0.750211281 Hartree
30	LP(2)Br11 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.973876024	-0.355497537 Hartree
31	LP(3)Br11 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.938450266	-0.352362938 Hartree
32	BD(1)C1(C2) 1s(35.96%)p1.78(63.89%)d0.00(0.15%)	0.995285602	-0.047844256 Hartree
33	BD(1)C2(C1) 2s(38.88%)p1.57(61.01%)d0.00(0.11%)	1.010239127	-0.065590741 Hartree
34	BD(1)C1(C6) 1s(35.69%)p1.80(64.17%)d0.00(0.15%)	0.991125073	-0.045101824 Hartree
35	BD(1)C6(C1) 6s(35.89%)p1.78(63.97%)d0.00(0.14%)	0.990235800	-0.044149365 Hartree
36	BD(2)C1(C6) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.989606653	-0.139212877 Hartree
37	BD(2)C6(C1) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.994609002	-0.139804542 Hartree
38	BD(1)C1(H12) 1s(28.19%)p2.55(71.77%)d0.00(0.04%)	1.229367073	-0.163499692 Hartree
39	BD(1)H12(C1) 12s(99.94%)p0.00(0.06%)	0.763567494	0.063797904 Hartree
40	BD(1)C2(C3) 2s(38.88%)p1.57(61.01%)d0.00(0.11%)	1.010239127	-0.065590741 Hartree
41	BD(1)C3(C2) 3s(35.96%)p1.78(63.89%)d0.00(0.15%)	0.995285602	-0.047844256 Hartree
42	BD(2)C2(C3) 2s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.074696533	-0.168697017 Hartree
43	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.989454222	-0.137288072 Hartree
44	BD(1)C2(Br11) 2s(22.00%)p3.53(77.65%)d0.02(0.35%)	1.006893518	-0.245276784 Hartree
45	BD(1)Br11(C2) 11s(14.37%)p5.93(85.18%)d0.03(0.44%)	1.008818642	-0.250096573 Hartree
46	BD(1)C3(C4) 3s(35.69%)p1.80(64.17%)d0.00(0.15%)	0.991125073	-0.045101824 Hartree
47	BD(1)C4(C3) 4s(35.89%)p1.78(63.97%)d0.00(0.14%)	0.990235800	-0.044149365 Hartree
48	BD(1)C3(H10) 3s(28.19%)p2.55(71.77%)d0.00(0.04%)	1.229367073	-0.163499692 Hartree
49	BD(1)H10(C3) 10s(99.94%)p0.00(0.06%)	0.763567494	0.063797904 Hartree
50	BD(1)C4(C5) 4s(35.59%)p1.81(64.27%)d0.00(0.14%)	0.989774204	-0.045977492 Hartree
51	BD(1)C5(C4) 5s(38.46%)p1.60(61.45%)d0.00(0.09%)	1.016982676	-0.072056417 Hartree
52	BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.994495715	-0.138310476 Hartree
53	BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.065360102	-0.168280934 Hartree
54	BD(1)C4(H9) 4s(28.34%)p2.53(71.62%)d0.00(0.04%)	1.228626747	-0.163504735 Hartree
55	BD(1)H9(C4) 9s(99.94%)p0.00(0.06%)	0.763428684	0.063014076 Hartree
56	BD(1)C5(C6) 5s(38.46%)p1.60(61.45%)d0.00(0.09%)	1.016982676	-0.072056417 Hartree
57	BD(1)C6(C5) 6s(35.59%)p1.81(64.27%)d0.00(0.14%)	0.989774204	-0.045977492 Hartree
58	BD(1)C5(Cl8) 5s(22.80%)p3.38(76.96%)d0.01(0.24%)	0.934567996	-0.215539411 Hartree
59	BD(1)Cl8(C5) 8s(17.93%)p4.53(81.23%)d0.05(0.84%)	1.082831757	-0.287324082 Hartree
60	BD(1)C6(H7) 6s(28.34%)p2.53(71.62%)d0.00(0.04%)	1.228626747	-0.163504735 Hartree
61	BD(1)H7(C6) 7s(99.94%)p0.00(0.06%)	0.763428684	0.063014076 Hartree
62	RY(1)C1 s(1.78%)p49.70(88.55%)d5.42(9.66%)	0.006430854	1.260604760 Hartree
63	RY(2)C1 s(0.17%)p99.99(93.74%)d36.79(6.09%)	0.002319134	1.019505517 Hartree
64	RY(3)C1 s(0.00%)p1.00(77.51%)d0.29(22.49%)	0.001089624	0.811328934 Hartree
65	RY(4)C1 s(72.14%)p0.16(11.45%)d0.23(16.41%)	0.000539772	2.741813492 Hartree
66	RY(5)C1 s(5.74%)p2.70(15.51%)d13.72(78.75%)	0.000442139	2.350994352 Hartree
67	RY(6)C1 s(0.00%)p1.00(10.75%)d8.31(89.25%)	0.000390635	1.750545854 Hartree
68	RY(7)C1 s(17.33%)p2.49(43.11%)d2.28(39.56%)	0.000245799	4.478513948 Hartree
69	RY(8)C1 s(0.00%)p1.00(37.79%)d1.65(62.21%)	0.000194226	1.036627408 Hartree
70	RY(9)C1 s(2.13%)p28.60(60.86%)d17.39(37.01%)	0.000141696	1.748789512 Hartree
71	RY(10)C1 s(30.98%)p0.45(14.02%)d1.78(55.00%)	0.000048778	2.879892183 Hartree
72	RY(11)C1 s(37.82%)p0.68(25.86%)d0.96(36.32%)	0.000026731	4.064964232 Hartree
73	RY(12)C1 s(12.94%)p4.21(54.50%)d2.52(32.56%)	0.000013912	2.425805593 Hartree
74	RY(13)C1 s(27.64%)p2.05(56.63%)d0.57(15.73%)	0.000006758	5.442328473 Hartree
75	RY(14)C1 s(25.80%)p0.67(17.27%)d2.21(56.93%)	0.000004383	4.173591138 Hartree
76	RY(15)C1 s(17.32%)p2.10(36.41%)d2.67(46.28%)	0.000003959	3.886340510 Hartree
77	RY(16)C1 s(0.00%)p1.00(72.24%)d0.38(27.76%)	0.000000971	0.460406149 Hartree
78	RY(17)C1 s(22.18%)p2.11(46.69%)d1.40(31.14%)	0.000001441	3.993093026 Hartree
79	RY(18)C1 s(0.00%)p1.00(7.08%)d13.13(92.92%)	0.000000098	3.349462150 Hartree
80	RY(19)C1 s(0.00%)p1.00(12.82%)d6.80(87.18%)	0.000000310	2.381256283 Hartree
81	RY(20)C1 s(0.00%)p1.00(81.88%)d0.22(18.12%)	0.000000000	2.704000037 Hartree
82	RY(21)C1 s(13.64%)p1.34(18.27%)d4.99(68.09%)	0.000000255	5.082082395 Hartree
83	RY(22)C1 s(12.57%)p1.38(17.30%)d5.58(70.14%)	0.000000957	4.376385438 Hartree
84	RY(1)C2 s(1.52%)p60.34(91.59%)d4.54(6.89%)	0.006273580	1.232761251 Hartree
85	RY(2)C2 s(0.00%)p1.00(88.00%)d0.14(12.00%)	0.006082481	0.801100256 Hartree
86	RY(3)C2 s(0.00%)p1.00(38.90%)d1.57(61.10%)	0.003012227	0.873395771 Hartree
87	RY(4)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000572309	2.174975433 Hartree
88	RY(5)C2 s(28.08%)p0.06(1.73%)d2.50(70.19%)	0.000556947	2.612323121 Hartree
89	RY(6)C2 s(0.00%)p1.00(13.96%)d6.16(86.04%)	0.000529073	1.848937906 Hartree
90	RY(7)C2 s(39.06%)p0.24(9.27%)d1.32(51.67%)	0.000388719	3.290013388 Hartree
91	RY(8)C2 s(0.00%)p1.00(28.32%)d2.53(71.68%)	0.000242681	3.312473573 Hartree
92	RY(9)C2 s(34.97%)p0.30(10.41%)d1.56(54.62%)	0.000087190	3.651631162 Hartree
93	RY(10)C2 s(0.00%)p1.00(93.42%)d0.07(6.58%)	0.000076089	2.442563767 Hartree
94	RY(11)C2 s(0.00%)p1.00(76.35%)d0.31(23.65%)	0.000072252	0.636280229 Hartree
95	RY(12)C2 s(5.48%)p15.08(82.57%)d2.18(11.95%)	0.000031864	4.066853008 Hartree
96	RY(13)C2 s(24.54%)p1.55(37.96%)d1.53(37.50%)	0.000021314	1.529248951 Hartree
97	RY(14)C2 s(33.75%)p0.53(18.02%)d1.43(48.23%)	0.000017309	4.070358957 Hartree
98	RY(15)C2 s(0.00%)p1.00(76.35%)d0.31(23.65%)	0.000002192	3.363088225 Hartree
99	RY(16)C2 s(0.00%)p1.00(72.40%)d0.38(27.60%)	0.000003127	1.536229988 Hartree
100	RY(17)C2 s(85.71%)p0.07(5.78%)d0.10(8.51%)	0.000002319	10.655903521 Hartree
101	RY(18)C2 s(0.00%)p1.00(50.64%)d0.97(49.36%)	0.000000082	2.998481514 Hartree
102	RY(19)C2 s(38.19%)p0.29(11.06%)d1.33(50.75%)	0.000000971	4.427156660 Hartree
103	RY(20)C2 s(0.00%)p1.00(61.69%)d0.62(38.31%)	0.000000002	2.084762334 Hartree
104	RY(21)C2 s(8.95%)p3.56(31.88%)d6.62(59.17%)	0.000000287	2.379845247 Hartree
105	RY(22)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000106	2.320633201 Hartree
106	RY(1)C3 s(1.78%)p49.70(88.55%)d5.42(9.66%)	0.006430854	1.260604758 Hartree
107	RY(2)C3 s(0.17%)p99.99(93.74%)d36.79(6.09%)	0.002319134	1.019505518 Hartree
108	RY(3)C3 s(0.00%)p1.00(76.92%)d0.30(23.08%)	0.001277701	0.833987131 Hartree
109	RY(4)C3 s(72.14%)p0.16(11.45%)d0.23(16.41%)	0.000539772	2.741813353 Hartree
110	RY(5)C3 s(5.74%)p2.70(15.51%)d13.72(78.75%)	0.000442139	2.350994380 Hartree
111	RY(6)C3 s(0.00%)p1.00(11.19%)d7.93(88.81%)	0.000358418	1.666244960 Hartree
112	RY(7)C3 s(17.33%)p2.49(43.11%)d2.28(39.56%)	0.000245799	4.478514734 Hartree
113	RY(8)C3 s(0.00%)p1.00(37.94%)d1.64(62.06%)	0.000190797	1.096202889 Hartree
114	RY(9)C3 s(2.13%)p28.60(60.86%)d17.39(37.01%)	0.000141696	1.748789676 Hartree
115	RY(10)C3 s(30.98%)p0.45(14.02%)d1.78(55.00%)	0.000048778	2.879896922 Hartree
116	RY(11)C3 s(37.82%)p0.68(25.86%)d0.96(36.32%)	0.000026731	4.064981286 Hartree
117	RY(12)C3 s(12.94%)p4.21(54.50%)d2.52(32.56%)	0.000013912	2.425797035 Hartree
118	RY(13)C3 s(27.64%)p2.05(56.63%)d0.57(15.73%)	0.000006758	5.442223597 Hartree
119	RY(14)C3 s(25.81%)p0.67(17.27%)d2.21(56.93%)	0.000004383	4.173568133 Hartree
120	RY(15)C3 s(17.32%)p2.10(36.41%)d2.67(46.28%)	0.000003959	3.886393081 Hartree
121	RY(16)C3 s(0.00%)p1.00(72.24%)d0.38(27.76%)	0.000000971	0.460268600 Hartree
122	RY(17)C3 s(22.18%)p2.11(46.69%)d1.40(31.14%)	0.000001441	3.993086667 Hartree
123	RY(18)C3 s(0.00%)p1.00(7.08%)d13.13(92.92%)	0.000000098	3.349462488 Hartree
124	RY(19)C3 s(0.00%)p1.00(12.82%)d6.80(87.18%)	0.000000310	2.381536195 Hartree
125	RY(20)C3 s(0.00%)p1.00(81.88%)d0.22(18.12%)	0.000000000	2.703999748 Hartree
126	RY(21)C3 s(13.64%)p1.34(18.27%)d4.99(68.09%)	0.000000255	5.082133111 Hartree
127	RY(22)C3 s(12.57%)p1.38(17.30%)d5.58(70.14%)	0.000000957	4.376401684 Hartree
128	RY(1)C4 s(1.53%)p56.82(87.09%)d7.42(11.37%)	0.006055893	1.290157847 Hartree
129	RY(2)C4 s(0.29%)p99.99(94.04%)d19.76(5.67%)	0.002299432	1.055397443 Hartree
130	RY(3)C4 s(0.00%)p1.00(76.84%)d0.30(23.16%)	0.001084684	0.827627244 Hartree
131	RY(4)C4 s(59.11%)p0.39(23.00%)d0.30(17.89%)	0.000661681	1.614292717 Hartree
132	RY(5)C4 s(16.19%)p0.80(12.93%)d4.38(70.88%)	0.000418581	3.163141880 Hartree
133	RY(6)C4 s(0.00%)p1.00(11.70%)d7.55(88.30%)	0.000361902	1.795354573 Hartree
134	RY(7)C4 s(13.87%)p4.98(69.11%)d1.23(17.02%)	0.000266448	4.126261438 Hartree
135	RY(8)C4 s(0.00%)p1.00(51.97%)d0.92(48.03%)	0.000255556	0.901625613 Hartree
136	RY(9)C4 s(3.01%)p13.82(41.57%)d18.42(55.42%)	0.000189778	2.513656723 Hartree
137	RY(10)C4 s(37.45%)p0.69(25.78%)d0.98(36.77%)	0.000052671	4.526296043 Hartree
138	RY(11)C4 s(22.22%)p1.85(41.07%)d1.65(36.71%)	0.000024576	3.701706957 Hartree
139	RY(12)C4 s(20.52%)p2.11(43.24%)d1.77(36.24%)	0.000012004	1.799110123 Hartree
140	RY(13)C4 s(0.00%)p1.00(56.90%)d0.76(43.10%)	0.000005892	0.710915272 Hartree
141	RY(14)C4 s(10.13%)p2.37(23.97%)d6.50(65.90%)	0.000004235	3.307052498 Hartree
142	RY(15)C4 s(46.94%)p0.16(7.38%)d0.97(45.68%)	0.000002313	8.335761121 Hartree
143	RY(16)C4 s(7.55%)p4.72(35.66%)d7.52(56.79%)	0.000002825	3.188813330 Hartree
144	RY(17)C4 s(5.38%)p11.18(60.17%)d6.40(34.44%)	0.000000171	2.326641868 Hartree
145	RY(18)C4 s(0.00%)p1.00(1.21%)d81.84(98.79%)	0.000000000	3.349813271 Hartree
146	RY(19)C4 s(0.00%)p1.00(23.56%)d3.24(76.44%)	0.000000015	2.249402185 Hartree
147	RY(20)C4 s(0.00%)p1.00(77.89%)d0.28(22.11%)	0.000000035	2.663994759 Hartree
148	RY(21)C4 s(31.16%)p0.70(21.75%)d1.51(47.09%)	0.000000934	5.028889848 Hartree
149	RY(22)C4 s(24.83%)p0.54(13.37%)d2.49(61.81%)	0.000000630	4.725429136 Hartree
150	RY(1)C5 s(0.66%)p99.99(93.63%)d8.69(5.71%)	0.006099479	1.110252681 Hartree
151	RY(2)C5 s(0.00%)p1.00(85.60%)d0.17(14.40%)	0.006014587	0.933054748 Hartree
152	RY(3)C5 s(0.00%)p1.00(26.93%)d2.71(73.07%)	0.003108792	0.996305505 Hartree
153	RY(4)C5 s(14.64%)p0.46(6.75%)d5.37(78.61%)	0.000665543	3.007480184 Hartree
154	RY(5)C5 s(0.00%)p1.00(15.76%)d5.34(84.24%)	0.000599710	2.132471991 Hartree
155	RY(6)C5 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000576426	2.129679460 Hartree
156	RY(7)C5 s(57.78%)p0.07(3.90%)d0.66(38.31%)	0.000527989	1.520356750 Hartree
157	RY(8)C5 s(0.00%)p1.00(25.57%)d2.91(74.43%)	0.000247501	3.548601973 Hartree
158	RY(9)C5 s(0.00%)p1.00(83.10%)d0.20(16.90%)	0.000135038	0.617387815 Hartree
159	RY(10)C5 s(39.00%)p0.36(14.10%)d1.20(46.91%)	0.000093355	3.903479402 Hartree
160	RY(11)C5 s(0.00%)p1.00(98.47%)d0.02(1.53%)	0.000069131	2.496461444 Hartree
161	RY(12)C5 s(46.44%)p0.24(11.08%)d0.91(42.49%)	0.000056335	2.734539926 Hartree
162	RY(13)C5 s(5.44%)p13.56(73.78%)d3.82(20.78%)	0.000023604	3.108739475 Hartree
163	RY(14)C5 s(0.00%)p1.00(74.64%)d0.34(25.36%)	0.000001137	3.243234672 Hartree
164	RY(15)C5 s(0.00%)p1.00(81.47%)d0.23(18.53%)	0.000001476	2.676472272 Hartree
165	RY(16)C5 s(32.26%)p0.76(24.52%)d1.34(43.21%)	0.000002001	2.877311553 Hartree
166	RY(17)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000022	2.378201130 Hartree
167	RY(18)C5 s(0.00%)p1.00(21.41%)d3.67(78.59%)	0.000000001	3.087325136 Hartree
168	RY(19)C5 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.000000057	0.840593868 Hartree
169	RY(20)C5 s(34.00%)p0.10(3.52%)d1.84(62.48%)	0.000000247	7.310065961 Hartree
170	RY(21)C5 s(13.71%)p3.25(44.62%)d3.04(41.67%)	0.000000800	4.117753252 Hartree
171	RY(22)C5 s(56.36%)p0.43(24.19%)d0.35(19.45%)	0.000000095	10.054715545 Hartree
172	RY(1)C6 s(1.53%)p56.82(87.09%)d7.42(11.37%)	0.006055893	1.290157850 Hartree
173	RY(2)C6 s(0.29%)p99.99(94.04%)d19.76(5.67%)	0.002299432	1.055397440 Hartree
174	RY(3)C6 s(0.00%)p1.00(78.41%)d0.28(21.59%)	0.000937347	0.767972106 Hartree
175	RY(4)C6 s(59.11%)p0.39(23.00%)d0.30(17.89%)	0.000661681	1.614292886 Hartree
176	RY(5)C6 s(16.19%)p0.80(12.93%)d4.38(70.88%)	0.000418581	3.163141735 Hartree
177	RY(6)C6 s(0.00%)p1.00(9.81%)d9.19(90.19%)	0.000393519	1.929612261 Hartree
178	RY(7)C6 s(13.87%)p4.98(69.11%)d1.23(17.02%)	0.000266448	4.126260844 Hartree
179	RY(8)C6 s(0.00%)p1.00(52.26%)d0.91(47.74%)	0.000258002	0.827936796 Hartree
180	RY(9)C6 s(3.01%)p13.82(41.57%)d18.42(55.42%)	0.000189778	2.513656935 Hartree
181	RY(10)C6 s(37.45%)p0.69(25.78%)d0.98(36.77%)	0.000052671	4.526290911 Hartree
182	RY(11)C6 s(22.22%)p1.85(41.07%)d1.65(36.71%)	0.000024576	3.701681754 Hartree
183	RY(12)C6 s(20.52%)p2.11(43.24%)d1.77(36.24%)	0.000012004	1.799111030 Hartree
184	RY(13)C6 s(0.00%)p1.00(56.92%)d0.76(43.08%)	0.000005880	0.711491685 Hartree
185	RY(14)C6 s(10.13%)p2.37(23.97%)d6.50(65.90%)	0.000004235	3.307109951 Hartree
186	RY(15)C6 s(46.94%)p0.16(7.38%)d0.97(45.67%)	0.000002313	8.336040278 Hartree
187	RY(16)C6 s(7.55%)p4.72(35.66%)d7.52(56.79%)	0.000002825	3.188823708 Hartree
188	RY(17)C6 s(5.38%)p11.18(60.17%)d6.40(34.45%)	0.000000171	2.326560250 Hartree
189	RY(18)C6 s(0.00%)p1.00(1.21%)d81.84(98.79%)	0.000000000	3.349813281 Hartree
190	RY(19)C6 s(0.00%)p1.00(23.56%)d3.24(76.44%)	0.000000015	2.249401165 Hartree
191	RY(20)C6 s(0.00%)p1.00(77.89%)d0.28(22.11%)	0.000000035	2.663999688 Hartree
192	RY(21)C6 s(31.17%)p0.70(21.74%)d1.51(47.09%)	0.000000934	5.029831940 Hartree
193	RY(22)C6 s(24.82%)p0.54(13.38%)d2.49(61.81%)	0.000000631	4.724251275 Hartree
194	RY(1)H7 s(95.59%)p0.05(4.41%)	0.000920964	0.878051194 Hartree
195	RY(2)H7 s(54.43%)p0.84(45.57%)	0.000267600	2.656210450 Hartree
196	RY(3)H7 s(0.00%)p1.00(100.00%)	0.000072890	1.828384747 Hartree
197	RY(4)H7 s(6.38%)p14.68(93.62%)	0.000056666	2.219342581 Hartree
198	RY(5)H7 s(43.66%)p1.29(56.34%)	0.000036344	2.217227588 Hartree
199	RY(1)Cl8 s(0.00%)p1.00(37.76%)d1.65(62.24%)	0.004472016	0.568659603 Hartree
200	RY(2)Cl8 s(0.00%)p1.00(57.60%)d0.74(42.40%)	0.001939678	0.670006059 Hartree
201	RY(3)Cl8 s(0.75%)p78.03(58.70%)d53.89(40.54%)	0.000645595	0.892033576 Hartree
202	RY(4)Cl8 s(5.62%)p3.08(17.32%)d13.70(77.05%)	0.000129734	2.806960482 Hartree
203	RY(5)Cl8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000087152	0.540580939 Hartree
204	RY(6)Cl8 s(0.00%)p1.00(32.92%)d2.04(67.08%)	0.000066270	2.172042302 Hartree
205	RY(7)Cl8 s(41.49%)p0.82(33.95%)d0.59(24.56%)	0.000022971	6.035598531 Hartree
206	RY(8)Cl8 s(67.11%)p0.40(26.52%)d0.09(6.37%)	0.000007847	1.850478687 Hartree
207	RY(9)Cl8 s(0.00%)p1.00(66.32%)d0.51(33.68%)	0.000007503	1.423724232 Hartree
208	RY(10)Cl8 s(0.00%)p1.00(49.04%)d1.04(50.96%)	0.000006180	1.801561792 Hartree
209	RY(11)Cl8 s(9.39%)p5.32(49.93%)d4.33(40.69%)	0.000003547	1.201850847 Hartree
210	RY(12)Cl8 s(0.00%)p1.00(72.81%)d0.37(27.19%)	0.000002041	3.318293688 Hartree
211	RY(13)Cl8 s(45.75%)p0.46(21.22%)d0.72(33.02%)	0.000002342	1.983423744 Hartree
212	RY(14)Cl8 s(0.00%)p1.00(99.67%)d0.00(0.33%)	0.000000000	22.907671559 Hartree
213	RY(15)Cl8 s(0.00%)p1.00(90.55%)d0.10(9.45%)	0.000000428	15.330586071 Hartree
214	RY(16)Cl8 s(0.00%)p1.00(97.11%)d0.03(2.89%)	0.000000050	8.941470378 Hartree
215	RY(17)Cl8 s(26.95%)p1.45(39.20%)d1.26(33.85%)	0.000000018	7.309609308 Hartree
216	RY(18)Cl8 s(35.60%)p1.05(37.45%)d0.76(26.95%)	0.000000765	9.315367157 Hartree
217	RY(19)Cl8 s(21.34%)p2.85(60.75%)d0.84(17.91%)	0.000000188	7.121311279 Hartree
218	RY(20)Cl8 s(37.75%)p0.07(2.69%)d1.58(59.56%)	0.000000003	5.906158399 Hartree
219	RY(21)Cl8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.409693406 Hartree
220	RY(22)Cl8 s(99.53%)p0.00(0.21%)d0.00(0.26%)	0.000000000	213.171597563 Hartree
221	RY(23)Cl8 s(0.00%)p1.00(21.96%)d3.55(78.04%)	0.000000711	2.523242753 Hartree
222	RY(24)Cl8 s(0.00%)p1.00(99.15%)d0.01(0.85%)	0.000000099	0.500769623 Hartree
223	RY(25)Cl8 s(8.73%)p6.06(52.91%)d4.40(38.36%)	0.000000124	6.365388494 Hartree
224	RY(26)Cl8 s(0.00%)p1.00(75.19%)d0.33(24.81%)	0.000000137	4.139982646 Hartree
225	RY(1)H9 s(95.59%)p0.05(4.41%)	0.000920964	0.878051194 Hartree
226	RY(2)H9 s(54.43%)p0.84(45.57%)	0.000267600	2.656210450 Hartree
227	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000072890	1.828384747 Hartree
228	RY(4)H9 s(6.38%)p14.68(93.62%)	0.000056666	2.219342581 Hartree
229	RY(5)H9 s(43.66%)p1.29(56.34%)	0.000036344	2.217227588 Hartree
230	RY(1)H10 s(95.65%)p0.05(4.35%)	0.000926647	0.871623108 Hartree
231	RY(2)H10 s(55.32%)p0.81(44.68%)	0.000256536	2.632685914 Hartree
232	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000079267	1.822844532 Hartree
233	RY(4)H10 s(0.41%)p99.99(99.59%)	0.000066984	2.234695389 Hartree
234	RY(5)H10 s(48.68%)p1.05(51.32%)	0.000043641	2.215819728 Hartree
235	RY(1)Br11 s(0.00%)p1.00(35.37%)d1.83(64.63%)	0.003057679	0.552473374 Hartree
236	RY(2)Br11 s(0.00%)p1.00(71.38%)d0.40(28.62%)	0.000960388	0.824769760 Hartree
237	RY(3)Br11 s(3.37%)p20.54(69.31%)d8.09(27.32%)	0.000433507	0.663513006 Hartree
238	RY(4)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000112188	0.398600934 Hartree
239	RY(5)Br11 s(0.00%)p1.00(16.40%)d5.10(83.60%)	0.000084436	1.480496405 Hartree
240	RY(6)Br11 s(7.24%)p0.31(2.22%)d12.51(90.54%)	0.000070062	1.189261060 Hartree
241	RY(7)Br11 s(10.06%)p5.07(50.98%)d3.87(38.96%)	0.000037345	1.654098939 Hartree
242	RY(8)Br11 s(0.00%)p1.00(63.86%)d0.57(36.14%)	0.000022945	0.881214120 Hartree
243	RY(9)Br11 s(62.80%)p0.41(25.70%)d0.18(11.50%)	0.000014211	6.137113126 Hartree
244	RY(10)Br11 s(0.00%)p1.00(60.48%)d0.65(39.52%)	0.000008267	1.004572073 Hartree
245	RY(11)Br11 s(7.09%)p4.03(28.56%)d9.08(64.35%)	0.000006654	2.628640690 Hartree
246	RY(12)Br11 s(3.81%)p13.88(52.95%)d11.34(43.24%)	0.000004446	2.011320186 Hartree
247	RY(13)Br11 s(0.00%)p1.00(85.52%)d0.17(14.48%)	0.000003506	0.539883405 Hartree
248	RY(14)Br11 s(0.00%)p1.00(87.84%)d0.14(12.16%)	0.000001579	1.738927365 Hartree
249	RY(15)Br11 s(0.00%)p1.00(67.12%)d0.49(32.88%)	0.000001865	2.597180384 Hartree
250	RY(16)Br11 s(0.00%)p1.00(97.02%)d0.03(2.98%)	0.000000000	259.849839797 Hartree
251	RY(17)Br11 s(19.96%)p3.34(66.66%)d0.67(13.38%)	0.000000013	162.211996193 Hartree
252	RY(18)Br11 s(0.00%)p1.00(91.89%)d0.09(8.11%)	0.000000248	9.508971813 Hartree
253	RY(19)Br11 s(0.00%)p1.00(98.94%)d0.01(1.06%)	0.000000000	284.963282236 Hartree
254	RY(20)Br11 s(99.54%)p0.00(0.33%)d0.00(0.13%)	0.000000000	960.852406989 Hartree
255	RY(21)Br11 s(7.69%)p2.97(22.84%)d9.04(69.47%)	0.000000087	3.885408196 Hartree
256	RY(22)Br11 s(26.49%)p1.59(42.03%)d1.19(31.49%)	0.000000390	3.515985982 Hartree
257	RY(23)Br11 s(70.32%)p0.17(11.80%)d0.25(17.88%)	0.000001291	1.541958117 Hartree
258	RY(24)Br11 s(47.70%)p0.43(20.62%)d0.66(31.68%)	0.000000004	47.961571598 Hartree
259	RY(25)Br11 s(47.41%)p0.84(39.79%)d0.27(12.80%)	0.000000001	143.375572512 Hartree
260	RY(26)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000241	2.691949315 Hartree
261	RY(27)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.481690016 Hartree
262	RY(28)Br11 s(0.00%)p1.00(30.72%)d2.26(69.28%)	0.000000034	2.788600899 Hartree
263	RY(29)Br11 s(0.00%)p1.00(53.49%)d0.87(46.51%)	0.000000000	31.904387691 Hartree
264	RY(30)Br11 s(0.00%)p1.00(5.96%)d15.77(94.04%)	0.000000126	8.324738596 Hartree
265	RY(31)Br11 s(0.00%)p1.00(71.93%)d0.39(28.07%)	0.000000005	7.001121414 Hartree
266	RY(32)Br11 s(20.23%)p1.76(35.57%)d2.18(44.20%)	0.000000190	4.228315989 Hartree
267	RY(33)Br11 s(25.55%)p0.41(10.42%)d2.51(64.03%)	0.000000002	24.432649349 Hartree
268	RY(34)Br11 s(0.00%)p1.00(62.13%)d0.61(37.87%)	0.000000135	6.342388913 Hartree
269	RY(35)Br11 s(40.67%)p0.51(20.76%)d0.95(38.57%)	0.000000007	31.835608583 Hartree
270	RY(1)H12 s(95.65%)p0.05(4.35%)	0.000926647	0.871623109 Hartree
271	RY(2)H12 s(55.32%)p0.81(44.68%)	0.000256536	2.632685914 Hartree
272	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000079267	1.822844532 Hartree
273	RY(4)H12 s(0.41%)p99.99(99.59%)	0.000066984	2.234695389 Hartree
274	RY(5)H12 s(48.68%)p1.05(51.32%)	0.000043641	2.215819728 Hartree

Natural Bond Orbitals

Display Range		- / 274
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999993925	-10.573361362 Hartree
2	CR(1)C2	2	1.999992676	-10.616798262 Hartree
3	CR(1)C3	3	1.999993925	-10.573361362 Hartree
4	CR(1)C4	4	1.999993813	-10.572624637 Hartree
5	CR(1)C5	5	1.999992485	-10.621105975 Hartree
6	CR(1)C6	6	1.999993813	-10.572624637 Hartree
7	CR(1)Cl8	7	1.999999993	-102.285825028 Hartree
8	CR(2)Cl8	8	1.999991477	-10.227462920 Hartree
9	CR(3)Cl8	9	1.999999016	-7.546398636 Hartree
10	CR(4)Cl8	10	1.999998929	-7.546294527 Hartree
11	CR(5)Cl8	11	1.999997647	-7.553102863 Hartree
12	CR(1)Br11	12	2.000000000	-480.538395794 Hartree
13	CR(2)Br11	13	1.999999968	-66.175575624 Hartree
14	CR(3)Br11	14	1.999997823	-10.966774892 Hartree
15	CR(4)Br11	15	1.999999952	-57.150423041 Hartree
16	CR(5)Br11	16	1.999999805	-6.838998646 Hartree
17	CR(6)Br11	17	1.999999816	-57.150379583 Hartree
18	CR(7)Br11	18	1.999999781	-6.838907752 Hartree
19	CR(8)Br11	19	1.999999680	-57.153023608 Hartree
20	CR(9)Br11	20	1.999999198	-6.849135543 Hartree
21	CR(10)Br11	21	1.999991718	-2.867383769 Hartree
22	CR(11)Br11	22	1.999983276	-2.876461416 Hartree
23	CR(12)Br11	23	1.999954618	-2.876275422 Hartree
24	CR(13)Br11	24	1.999980162	-2.867370868 Hartree
25	CR(14)Br11	25	1.999923299	-2.879946192 Hartree
26	LP(1)Cl8	26	1.992558438	-0.778712627 Hartree
27	LP(2)Cl8	27	1.970610689	-0.388076527 Hartree
28	LP(3)Cl8	28	1.930996116	-0.384493169 Hartree
29	LP(1)Br11	29	1.994019279	-0.750211281 Hartree
30	LP(2)Br11	30	1.973876024	-0.355497537 Hartree
31	LP(3)Br11	31	1.938450266	-0.352362938 Hartree
32	BD(1)C1-C2	32, 33	1.979380716	-0.719693237 Hartree
33	BD(1)C1-C6	34, 35	1.963321094	-0.693559547 Hartree
34	BD(2)C1-C6	36, 37	1.663618358	-0.318558532 Hartree
35	BD(1)C1-H12	38, 39	1.978944218	-0.576495266 Hartree
36	BD(1)C2-C3	40, 41	1.979380716	-0.719693237 Hartree
37	BD(2)C2-C3	42, 43	1.677971991	-0.332118145 Hartree
38	BD(1)C2-Br11	44, 45	1.984524367	-0.632460164 Hartree
39	BD(1)C3-C4	46, 47	1.963321094	-0.693559547 Hartree
40	BD(1)C3-H10	48, 49	1.978944218	-0.576495266 Hartree
41	BD(1)C4-C5	50, 51	1.978989785	-0.719083746 Hartree
42	BD(2)C4-C5	52, 53	1.672904463	-0.332097098 Hartree
43	BD(1)C4-H9	54, 55	1.978779002	-0.576973448 Hartree
44	BD(1)C5-C6	56, 57	1.978989785	-0.719083746 Hartree
45	BD(1)C5-Cl8	58, 59	1.988271583	-0.704268957 Hartree
46	BD(1)C6-H7	60, 61	1.978779002	-0.576973448 Hartree
47	BD*(1)C1-C2		0.026144013	0.606258240 Hartree
48	BD*(1)C1-C6		0.018039779	0.604308358 Hartree
49	BD*(2)C1-C6		0.320597297	0.039541114 Hartree
50	BD*(1)C1-H12		0.013990350	0.476793479 Hartree
51	BD*(1)C2-C3		0.026144013	0.606258240 Hartree
52	BD*(2)C2-C3		0.386178764	0.026133055 Hartree
53	BD*(1)C2-Br11		0.031187793	0.137086807 Hartree
54	BD*(1)C3-C4		0.018039779	0.604308358 Hartree
55	BD*(1)C3-H10		0.013990350	0.476793479 Hartree
56	BD*(1)C4-C5		0.027767095	0.601049838 Hartree
57	BD*(2)C4-C5		0.386951354	0.025505688 Hartree
58	BD*(1)C4-H9		0.013276429	0.476482789 Hartree
59	BD*(1)C5-C6		0.027767095	0.601049838 Hartree
60	BD*(1)C5-Cl8		0.029128170	0.201405464 Hartree
61	BD*(1)C6-H7		0.013276429	0.476482789 Hartree
62	RY(1)C1	62	0.006430854	1.260604760 Hartree
63	RY(2)C1	63	0.002319134	1.019505517 Hartree
64	RY(3)C1	64	0.001089624	0.811328934 Hartree
65	RY(4)C1	65	0.000539772	2.741813492 Hartree
66	RY(5)C1	66	0.000442139	2.350994352 Hartree
67	RY(6)C1	67	0.000390635	1.750545854 Hartree
68	RY(7)C1	68	0.000245799	4.478513948 Hartree
69	RY(8)C1	69	0.000194226	1.036627408 Hartree
70	RY(9)C1	70	0.000141696	1.748789512 Hartree
71	RY(10)C1	71	0.000048778	2.879892183 Hartree
72	RY(11)C1	72	0.000026731	4.064964232 Hartree
73	RY(12)C1	73	0.000013912	2.425805593 Hartree
74	RY(13)C1	74	0.000006758	5.442328473 Hartree
75	RY(14)C1	75	0.000004383	4.173591138 Hartree
76	RY(15)C1	76	0.000003959	3.886340510 Hartree
77	RY(16)C1	77	0.000000971	0.460406149 Hartree
78	RY(17)C1	78	0.000001441	3.993093026 Hartree
79	RY(18)C1	79	0.000000098	3.349462150 Hartree
80	RY(19)C1	80	0.000000310	2.381256283 Hartree
81	RY(20)C1	81	0.000000000	2.704000037 Hartree
82	RY(21)C1	82	0.000000255	5.082082395 Hartree
83	RY(22)C1	83	0.000000957	4.376385438 Hartree
84	RY(1)C2	84	0.006273580	1.232761251 Hartree
85	RY(2)C2	85	0.006082481	0.801100256 Hartree
86	RY(3)C2	86	0.003012227	0.873395771 Hartree
87	RY(4)C2	87	0.000572309	2.174975433 Hartree
88	RY(5)C2	88	0.000556947	2.612323121 Hartree
89	RY(6)C2	89	0.000529073	1.848937906 Hartree
90	RY(7)C2	90	0.000388719	3.290013388 Hartree
91	RY(8)C2	91	0.000242681	3.312473573 Hartree
92	RY(9)C2	92	0.000087190	3.651631162 Hartree
93	RY(10)C2	93	0.000076089	2.442563767 Hartree
94	RY(11)C2	94	0.000072252	0.636280229 Hartree
95	RY(12)C2	95	0.000031864	4.066853008 Hartree
96	RY(13)C2	96	0.000021314	1.529248951 Hartree
97	RY(14)C2	97	0.000017309	4.070358957 Hartree
98	RY(15)C2	98	0.000002192	3.363088225 Hartree
99	RY(16)C2	99	0.000003127	1.536229988 Hartree
100	RY(17)C2	100	0.000002319	10.655903521 Hartree
101	RY(18)C2	101	0.000000082	2.998481514 Hartree
102	RY(19)C2	102	0.000000971	4.427156660 Hartree
103	RY(20)C2	103	0.000000002	2.084762334 Hartree
104	RY(21)C2	104	0.000000287	2.379845247 Hartree
105	RY(22)C2	105	0.000000106	2.320633201 Hartree
106	RY(1)C3	106	0.006430854	1.260604758 Hartree
107	RY(2)C3	107	0.002319134	1.019505518 Hartree
108	RY(3)C3	108	0.001277701	0.833987131 Hartree
109	RY(4)C3	109	0.000539772	2.741813353 Hartree
110	RY(5)C3	110	0.000442139	2.350994380 Hartree
111	RY(6)C3	111	0.000358418	1.666244960 Hartree
112	RY(7)C3	112	0.000245799	4.478514734 Hartree
113	RY(8)C3	113	0.000190797	1.096202889 Hartree
114	RY(9)C3	114	0.000141696	1.748789676 Hartree
115	RY(10)C3	115	0.000048778	2.879896922 Hartree
116	RY(11)C3	116	0.000026731	4.064981286 Hartree
117	RY(12)C3	117	0.000013912	2.425797035 Hartree
118	RY(13)C3	118	0.000006758	5.442223597 Hartree
119	RY(14)C3	119	0.000004383	4.173568133 Hartree
120	RY(15)C3	120	0.000003959	3.886393081 Hartree
121	RY(16)C3	121	0.000000971	0.460268600 Hartree
122	RY(17)C3	122	0.000001441	3.993086667 Hartree
123	RY(18)C3	123	0.000000098	3.349462488 Hartree
124	RY(19)C3	124	0.000000310	2.381536195 Hartree
125	RY(20)C3	125	0.000000000	2.703999748 Hartree
126	RY(21)C3	126	0.000000255	5.082133111 Hartree
127	RY(22)C3	127	0.000000957	4.376401684 Hartree
128	RY(1)C4	128	0.006055893	1.290157847 Hartree
129	RY(2)C4	129	0.002299432	1.055397443 Hartree
130	RY(3)C4	130	0.001084684	0.827627244 Hartree
131	RY(4)C4	131	0.000661681	1.614292717 Hartree
132	RY(5)C4	132	0.000418581	3.163141880 Hartree
133	RY(6)C4	133	0.000361902	1.795354573 Hartree
134	RY(7)C4	134	0.000266448	4.126261438 Hartree
135	RY(8)C4	135	0.000255556	0.901625613 Hartree
136	RY(9)C4	136	0.000189778	2.513656723 Hartree
137	RY(10)C4	137	0.000052671	4.526296043 Hartree
138	RY(11)C4	138	0.000024576	3.701706957 Hartree
139	RY(12)C4	139	0.000012004	1.799110123 Hartree
140	RY(13)C4	140	0.000005892	0.710915272 Hartree
141	RY(14)C4	141	0.000004235	3.307052498 Hartree
142	RY(15)C4	142	0.000002313	8.335761121 Hartree
143	RY(16)C4	143	0.000002825	3.188813330 Hartree
144	RY(17)C4	144	0.000000171	2.326641868 Hartree
145	RY(18)C4	145	0.000000000	3.349813271 Hartree
146	RY(19)C4	146	0.000000015	2.249402185 Hartree
147	RY(20)C4	147	0.000000035	2.663994759 Hartree
148	RY(21)C4	148	0.000000934	5.028889848 Hartree
149	RY(22)C4	149	0.000000630	4.725429136 Hartree
150	RY(1)C5	150	0.006099479	1.110252681 Hartree
151	RY(2)C5	151	0.006014587	0.933054748 Hartree
152	RY(3)C5	152	0.003108792	0.996305505 Hartree
153	RY(4)C5	153	0.000665543	3.007480184 Hartree
154	RY(5)C5	154	0.000599710	2.132471991 Hartree
155	RY(6)C5	155	0.000576426	2.129679460 Hartree
156	RY(7)C5	156	0.000527989	1.520356750 Hartree
157	RY(8)C5	157	0.000247501	3.548601973 Hartree
158	RY(9)C5	158	0.000135038	0.617387815 Hartree
159	RY(10)C5	159	0.000093355	3.903479402 Hartree
160	RY(11)C5	160	0.000069131	2.496461444 Hartree
161	RY(12)C5	161	0.000056335	2.734539926 Hartree
162	RY(13)C5	162	0.000023604	3.108739475 Hartree
163	RY(14)C5	163	0.000001137	3.243234672 Hartree
164	RY(15)C5	164	0.000001476	2.676472272 Hartree
165	RY(16)C5	165	0.000002001	2.877311553 Hartree
166	RY(17)C5	166	0.000000022	2.378201130 Hartree
167	RY(18)C5	167	0.000000001	3.087325136 Hartree
168	RY(19)C5	168	0.000000057	0.840593868 Hartree
169	RY(20)C5	169	0.000000247	7.310065961 Hartree
170	RY(21)C5	170	0.000000800	4.117753252 Hartree
171	RY(22)C5	171	0.000000095	10.054715545 Hartree
172	RY(1)C6	172	0.006055893	1.290157850 Hartree
173	RY(2)C6	173	0.002299432	1.055397440 Hartree
174	RY(3)C6	174	0.000937347	0.767972106 Hartree
175	RY(4)C6	175	0.000661681	1.614292886 Hartree
176	RY(5)C6	176	0.000418581	3.163141735 Hartree
177	RY(6)C6	177	0.000393519	1.929612261 Hartree
178	RY(7)C6	178	0.000266448	4.126260844 Hartree
179	RY(8)C6	179	0.000258002	0.827936796 Hartree
180	RY(9)C6	180	0.000189778	2.513656935 Hartree
181	RY(10)C6	181	0.000052671	4.526290911 Hartree
182	RY(11)C6	182	0.000024576	3.701681754 Hartree
183	RY(12)C6	183	0.000012004	1.799111030 Hartree
184	RY(13)C6	184	0.000005880	0.711491685 Hartree
185	RY(14)C6	185	0.000004235	3.307109951 Hartree
186	RY(15)C6	186	0.000002313	8.336040278 Hartree
187	RY(16)C6	187	0.000002825	3.188823708 Hartree
188	RY(17)C6	188	0.000000171	2.326560250 Hartree
189	RY(18)C6	189	0.000000000	3.349813281 Hartree
190	RY(19)C6	190	0.000000015	2.249401165 Hartree
191	RY(20)C6	191	0.000000035	2.663999688 Hartree
192	RY(21)C6	192	0.000000934	5.029831940 Hartree
193	RY(22)C6	193	0.000000631	4.724251275 Hartree
194	RY(1)H7	194	0.000920964	0.878051194 Hartree
195	RY(2)H7	195	0.000267600	2.656210450 Hartree
196	RY(3)H7	196	0.000072890	1.828384747 Hartree
197	RY(4)H7	197	0.000056666	2.219342581 Hartree
198	RY(5)H7	198	0.000036344	2.217227588 Hartree
199	RY(1)Cl8	199	0.004472016	0.568659603 Hartree
200	RY(2)Cl8	200	0.001939678	0.670006059 Hartree
201	RY(3)Cl8	201	0.000645595	0.892033576 Hartree
202	RY(4)Cl8	202	0.000129734	2.806960482 Hartree
203	RY(5)Cl8	203	0.000087152	0.540580939 Hartree
204	RY(6)Cl8	204	0.000066270	2.172042302 Hartree
205	RY(7)Cl8	205	0.000022971	6.035598531 Hartree
206	RY(8)Cl8	206	0.000007847	1.850478687 Hartree
207	RY(9)Cl8	207	0.000007503	1.423724232 Hartree
208	RY(10)Cl8	208	0.000006180	1.801561792 Hartree
209	RY(11)Cl8	209	0.000003547	1.201850847 Hartree
210	RY(12)Cl8	210	0.000002041	3.318293688 Hartree
211	RY(13)Cl8	211	0.000002342	1.983423744 Hartree
212	RY(14)Cl8	212	0.000000000	22.907671559 Hartree
213	RY(15)Cl8	213	0.000000428	15.330586071 Hartree
214	RY(16)Cl8	214	0.000000050	8.941470378 Hartree
215	RY(17)Cl8	215	0.000000018	7.309609308 Hartree
216	RY(18)Cl8	216	0.000000765	9.315367157 Hartree
217	RY(19)Cl8	217	0.000000188	7.121311279 Hartree
218	RY(20)Cl8	218	0.000000003	5.906158399 Hartree
219	RY(21)Cl8	219	0.000000000	2.409693406 Hartree
220	RY(22)Cl8	220	0.000000000	213.171597563 Hartree
221	RY(23)Cl8	221	0.000000711	2.523242753 Hartree
222	RY(24)Cl8	222	0.000000099	0.500769623 Hartree
223	RY(25)Cl8	223	0.000000124	6.365388494 Hartree
224	RY(26)Cl8	224	0.000000137	4.139982646 Hartree
225	RY(1)H9	225	0.000920964	0.878051194 Hartree
226	RY(2)H9	226	0.000267600	2.656210450 Hartree
227	RY(3)H9	227	0.000072890	1.828384747 Hartree
228	RY(4)H9	228	0.000056666	2.219342581 Hartree
229	RY(5)H9	229	0.000036344	2.217227588 Hartree
230	RY(1)H10	230	0.000926647	0.871623108 Hartree
231	RY(2)H10	231	0.000256536	2.632685914 Hartree
232	RY(3)H10	232	0.000079267	1.822844532 Hartree
233	RY(4)H10	233	0.000066984	2.234695389 Hartree
234	RY(5)H10	234	0.000043641	2.215819728 Hartree
235	RY(1)Br11	235	0.003057679	0.552473374 Hartree
236	RY(2)Br11	236	0.000960388	0.824769760 Hartree
237	RY(3)Br11	237	0.000433507	0.663513006 Hartree
238	RY(4)Br11	238	0.000112188	0.398600934 Hartree
239	RY(5)Br11	239	0.000084436	1.480496405 Hartree
240	RY(6)Br11	240	0.000070062	1.189261060 Hartree
241	RY(7)Br11	241	0.000037345	1.654098939 Hartree
242	RY(8)Br11	242	0.000022945	0.881214120 Hartree
243	RY(9)Br11	243	0.000014211	6.137113126 Hartree
244	RY(10)Br11	244	0.000008267	1.004572073 Hartree
245	RY(11)Br11	245	0.000006654	2.628640690 Hartree
246	RY(12)Br11	246	0.000004446	2.011320186 Hartree
247	RY(13)Br11	247	0.000003506	0.539883405 Hartree
248	RY(14)Br11	248	0.000001579	1.738927365 Hartree
249	RY(15)Br11	249	0.000001865	2.597180384 Hartree
250	RY(16)Br11	250	0.000000000	259.849839797 Hartree
251	RY(17)Br11	251	0.000000013	162.211996193 Hartree
252	RY(18)Br11	252	0.000000248	9.508971813 Hartree
253	RY(19)Br11	253	0.000000000	284.963282236 Hartree
254	RY(20)Br11	254	0.000000000	960.852406989 Hartree
255	RY(21)Br11	255	0.000000087	3.885408196 Hartree
256	RY(22)Br11	256	0.000000390	3.515985982 Hartree
257	RY(23)Br11	257	0.000001291	1.541958117 Hartree
258	RY(24)Br11	258	0.000000004	47.961571598 Hartree
259	RY(25)Br11	259	0.000000001	143.375572512 Hartree
260	RY(26)Br11	260	0.000000241	2.691949315 Hartree
261	RY(27)Br11	261	0.000000000	5.481690016 Hartree
262	RY(28)Br11	262	0.000000034	2.788600899 Hartree
263	RY(29)Br11	263	0.000000000	31.904387691 Hartree
264	RY(30)Br11	264	0.000000126	8.324738596 Hartree
265	RY(31)Br11	265	0.000000005	7.001121414 Hartree
266	RY(32)Br11	266	0.000000190	4.228315989 Hartree
267	RY(33)Br11	267	0.000000002	24.432649349 Hartree
268	RY(34)Br11	268	0.000000135	6.342388913 Hartree
269	RY(35)Br11	269	0.000000007	31.835608583 Hartree
270	RY(1)H12	270	0.000926647	0.871623109 Hartree
271	RY(2)H12	271	0.000256536	2.632685914 Hartree
272	RY(3)H12	272	0.000079267	1.822844532 Hartree
273	RY(4)H12	273	0.000066984	2.234695389 Hartree
274	RY(5)H12	274	0.000043641	2.215819728 Hartree

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... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL

WebMO Job Summary

124261: 21. 1-bromo-4-chlorobenzene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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