WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₃H₇Br
Symmetry	CS
Basis	6-311+G(2d,p)
RM062X Energy	-2692.67946329 Hartree
Dipole Moment	2.4287 Debye
Server	batch (127066)
CPU time	98.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	8.1050004	0.27035371250
b	2.9025248	0.09681780587
c	2.2919439	0.07645101932

Partial Charges

Atom	Symbol	Charge
1	C	-0.471208
2	C	-0.144581
3	C	-0.471208
4	H	0.170599
5	H	0.158674
6	H	0.167999
7	Br	-0.083795
8	H	0.176249
9	H	0.170599
10	H	0.167999
11	H	0.158674

Molecular Orbitals

Display Range		- / 176
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-485.30410 Hartree
2	-	2	-63.29743 Hartree
3	-	2	-57.12418 Hartree
4	-	2	-57.12177 Hartree
5	-	2	-57.12175 Hartree
6	-	2	-10.60524 Hartree
7	-	2	-10.54175 Hartree
8	-	2	-10.54174 Hartree
9	-	2	-8.99229 Hartree
10	-	2	-6.81947 Hartree
11	-	2	-6.81018 Hartree
12	-	2	-6.81013 Hartree
13	-	2	-2.85059 Hartree
14	-	2	-2.84737 Hartree
15	-	2	-2.84732 Hartree
16	-	2	-2.83909 Hartree
17	-	2	-2.83908 Hartree
18	-	2	-0.93592 Hartree
19	-	2	-0.82521 Hartree
20	-	2	-0.79791 Hartree
21	-	2	-0.66972 Hartree
22	-	2	-0.54957 Hartree
23	-	2	-0.52366 Hartree
24	-	2	-0.49651 Hartree
25	-	2	-0.46840 Hartree
26	-	2	-0.43162 Hartree
27	-	2	-0.42892 Hartree
28	-	2	-0.39574 Hartree
29	-	2	-0.33207 Hartree
30	-	2	-0.33162 Hartree
31	-	0	0.00943 Hartree
32	-	0	0.02052 Hartree
33	-	0	0.03340 Hartree
34	-	0	0.03661 Hartree
35	-	0	0.04034 Hartree
36	-	0	0.06406 Hartree
37	-	0	0.06667 Hartree
38	-	0	0.07343 Hartree
39	-	0	0.07369 Hartree
40	-	0	0.09097 Hartree
41	-	0	0.10281 Hartree
42	-	0	0.10489 Hartree
43	-	0	0.11969 Hartree
44	-	0	0.12333 Hartree
45	-	0	0.12919 Hartree
46	-	0	0.13093 Hartree
47	-	0	0.17181 Hartree
48	-	0	0.18402 Hartree
49	-	0	0.21104 Hartree
50	-	0	0.22326 Hartree
51	-	0	0.24583 Hartree
52	-	0	0.24858 Hartree
53	-	0	0.25835 Hartree
54	-	0	0.26153 Hartree
55	-	0	0.29660 Hartree
56	-	0	0.30951 Hartree
57	-	0	0.36794 Hartree
58	-	0	0.37253 Hartree
59	-	0	0.38592 Hartree
60	-	0	0.41320 Hartree
61	-	0	0.41759 Hartree
62	-	0	0.42312 Hartree
63	-	0	0.44541 Hartree
64	-	0	0.45146 Hartree
65	-	0	0.46792 Hartree
66	-	0	0.49050 Hartree
67	-	0	0.49999 Hartree
68	-	0	0.52382 Hartree
69	-	0	0.54162 Hartree
70	-	0	0.58199 Hartree
71	-	0	0.60176 Hartree
72	-	0	0.61815 Hartree
73	-	0	0.62384 Hartree
74	-	0	0.63857 Hartree
75	-	0	0.64568 Hartree
76	-	0	0.66429 Hartree
77	-	0	0.67199 Hartree
78	-	0	0.68993 Hartree
79	-	0	0.75775 Hartree
80	-	0	0.76698 Hartree
81	-	0	0.80588 Hartree
82	-	0	0.80978 Hartree
83	-	0	0.84232 Hartree
84	-	0	0.90808 Hartree
85	-	0	0.92184 Hartree
86	-	0	0.96495 Hartree
87	-	0	0.96579 Hartree
88	-	0	1.04810 Hartree
89	-	0	1.07916 Hartree
90	-	0	1.10275 Hartree
91	-	0	1.15588 Hartree
92	-	0	1.15962 Hartree
93	-	0	1.21929 Hartree
94	-	0	1.22213 Hartree
95	-	0	1.26138 Hartree
96	-	0	1.31941 Hartree
97	-	0	1.32908 Hartree
98	-	0	1.35561 Hartree
99	-	0	1.38879 Hartree
100	-	0	1.49825 Hartree
101	-	0	1.50974 Hartree
102	-	0	1.74003 Hartree
103	-	0	1.74728 Hartree
104	-	0	1.76339 Hartree
105	-	0	1.85377 Hartree
106	-	0	1.87132 Hartree
107	-	0	1.87287 Hartree
108	-	0	1.91017 Hartree
109	-	0	1.93444 Hartree
110	-	0	1.95184 Hartree
111	-	0	1.97349 Hartree
112	-	0	2.00306 Hartree
113	-	0	2.05155 Hartree
114	-	0	2.09434 Hartree
115	-	0	2.13100 Hartree
116	-	0	2.15310 Hartree
117	-	0	2.19817 Hartree
118	-	0	2.24048 Hartree
119	-	0	2.26146 Hartree
120	-	0	2.29847 Hartree
121	-	0	2.30612 Hartree
122	-	0	2.31672 Hartree
123	-	0	2.34746 Hartree
124	-	0	2.39496 Hartree
125	-	0	2.40540 Hartree
126	-	0	2.42752 Hartree
127	-	0	2.43466 Hartree
128	-	0	2.49125 Hartree
129	-	0	2.66266 Hartree
130	-	0	2.67988 Hartree
131	-	0	2.70611 Hartree
132	-	0	2.72278 Hartree
133	-	0	2.79796 Hartree
134	-	0	2.84039 Hartree
135	-	0	2.88608 Hartree
136	-	0	3.06112 Hartree
137	-	0	3.08215 Hartree
138	-	0	3.20871 Hartree
139	-	0	3.24508 Hartree
140	-	0	3.27800 Hartree
141	-	0	3.33094 Hartree
142	-	0	3.37047 Hartree
143	-	0	3.40312 Hartree
144	-	0	3.41407 Hartree
145	-	0	3.46142 Hartree
146	-	0	3.46609 Hartree
147	-	0	3.53776 Hartree
148	-	0	3.55085 Hartree
149	-	0	3.56521 Hartree
150	-	0	3.58152 Hartree
151	-	0	3.60295 Hartree
152	-	0	3.62020 Hartree
153	-	0	3.91710 Hartree
154	-	0	4.20583 Hartree
155	-	0	4.23030 Hartree
156	-	0	4.25871 Hartree
157	-	0	4.26199 Hartree
158	-	0	4.39568 Hartree
159	-	0	4.52092 Hartree
160	-	0	6.37584 Hartree
161	-	0	6.38273 Hartree
162	-	0	6.45771 Hartree
163	-	0	6.48792 Hartree
164	-	0	6.52023 Hartree
165	-	0	7.02625 Hartree
166	-	0	7.67337 Hartree
167	-	0	7.69005 Hartree
168	-	0	7.83624 Hartree
169	-	0	23.86892 Hartree
170	-	0	24.04586 Hartree
171	-	0	24.08139 Hartree
172	-	0	48.48870 Hartree
173	-	0	290.83033 Hartree
174	-	0	290.84663 Hartree
175	-	0	291.03438 Hartree
176	-	0	1021.07531 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.59943
2	C	-0.24680
3	C	-0.59943
4	H	0.21943
5	H	0.20905
6	H	0.21177
7	Br	-0.04426
8	H	0.20944
9	H	0.21943
10	H	0.21177
11	H	0.20905

Natural Atomic Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994022	-10.541704020 Hartree
2	C1 Val(2s)	1.084455014	-0.193369971 Hartree
3	C1 Ryd(3s)	0.000915049	0.954515322 Hartree
4	C1 Ryd(4s)	0.000114865	6.901582639 Hartree
5	C1 Ryd(5s)	0.000005098	17.530387091 Hartree
6	C1 Val(2p)	1.212299937	-0.120486687 Hartree
7	C1 Ryd(3p)	0.002038579	0.601134244 Hartree
8	C1 Ryd(4p)	0.000028025	0.376507422 Hartree
9	C1 Ryd(5p)	0.000023145	3.331899542 Hartree
10	C1 Val(2p)	1.167542211	-0.112827105 Hartree
11	C1 Ryd(3p)	0.002293833	0.608100148 Hartree
12	C1 Ryd(4p)	0.000087682	0.592995157 Hartree
13	C1 Ryd(5p)	0.000051831	3.320064682 Hartree
14	C1 Val(2p)	1.119437884	-0.107551079 Hartree
15	C1 Ryd(3p)	0.002467310	0.602899344 Hartree
16	C1 Ryd(4p)	0.000188267	0.908553145 Hartree
17	C1 Ryd(5p)	0.000060578	3.281713667 Hartree
18	C1 Ryd(3d)	0.002258153	1.468832088 Hartree
19	C1 Ryd(4d)	0.000052695	3.589950630 Hartree
20	C1 Ryd(3d)	0.000184447	1.463756721 Hartree
21	C1 Ryd(4d)	0.000094353	3.012534435 Hartree
22	C1 Ryd(3d)	0.002285606	1.585875600 Hartree
23	C1 Ryd(4d)	0.000047253	3.481416059 Hartree
24	C1 Ryd(3d)	0.000841565	1.522239990 Hartree
25	C1 Ryd(4d)	0.000051356	3.080280451 Hartree
26	C1 Ryd(3d)	0.001518776	1.499879319 Hartree
27	C1 Ryd(4d)	0.000094952	3.475015662 Hartree
28	C2 Cor(1s)	1.999994003	-10.605176552 Hartree
29	C2 Val(2s)	1.053903584	-0.252203655 Hartree
30	C2 Ryd(3s)	0.002049867	1.311518131 Hartree
31	C2 Ryd(4s)	0.001465624	2.616417191 Hartree
32	C2 Ryd(5s)	0.000005494	17.590164122 Hartree
33	C2 Val(2p)	1.024664226	-0.143997198 Hartree
34	C2 Ryd(3p)	0.002516460	0.712853399 Hartree
35	C2 Ryd(4p)	0.000289553	0.399948513 Hartree
36	C2 Ryd(5p)	0.000078381	2.803936283 Hartree
37	C2 Val(2p)	1.076367813	-0.133569357 Hartree
38	C2 Ryd(3p)	0.003010669	0.637144366 Hartree
39	C2 Ryd(4p)	0.000470759	0.675177854 Hartree
40	C2 Ryd(5p)	0.000040408	3.158838173 Hartree
41	C2 Val(2p)	1.067977753	-0.106477220 Hartree
42	C2 Ryd(3p)	0.004030700	0.587230120 Hartree
43	C2 Ryd(4p)	0.000286726	0.500159881 Hartree
44	C2 Ryd(5p)	0.000027354	3.353975603 Hartree
45	C2 Ryd(3d)	0.003383185	1.314561094 Hartree
46	C2 Ryd(4d)	0.000159596	3.643462045 Hartree
47	C2 Ryd(3d)	0.000711718	1.281235863 Hartree
48	C2 Ryd(4d)	0.000154705	3.318426535 Hartree
49	C2 Ryd(3d)	0.001533998	1.455775026 Hartree
50	C2 Ryd(4d)	0.000117110	3.632648449 Hartree
51	C2 Ryd(3d)	0.001715381	1.327723470 Hartree
52	C2 Ryd(4d)	0.000135943	3.346066776 Hartree
53	C2 Ryd(3d)	0.001470436	1.384247088 Hartree
54	C2 Ryd(4d)	0.000236234	3.590252361 Hartree
55	C3 Cor(1s)	1.999994022	-10.541704020 Hartree
56	C3 Val(2s)	1.084455014	-0.193369971 Hartree
57	C3 Ryd(3s)	0.000915049	0.954515322 Hartree
58	C3 Ryd(4s)	0.000114865	6.901582559 Hartree
59	C3 Ryd(5s)	0.000005098	17.530387159 Hartree
60	C3 Val(2p)	1.212299937	-0.120486687 Hartree
61	C3 Ryd(3p)	0.002038579	0.601134244 Hartree
62	C3 Ryd(4p)	0.000028025	0.376507424 Hartree
63	C3 Ryd(5p)	0.000023145	3.331899541 Hartree
64	C3 Val(2p)	1.167542211	-0.112827105 Hartree
65	C3 Ryd(3p)	0.002293833	0.608100148 Hartree
66	C3 Ryd(4p)	0.000087682	0.592995159 Hartree
67	C3 Ryd(5p)	0.000051831	3.320064679 Hartree
68	C3 Val(2p)	1.119437884	-0.107551079 Hartree
69	C3 Ryd(3p)	0.002467310	0.602899344 Hartree
70	C3 Ryd(4p)	0.000188267	0.908553147 Hartree
71	C3 Ryd(5p)	0.000060578	3.281713664 Hartree
72	C3 Ryd(3d)	0.002258153	1.468832088 Hartree
73	C3 Ryd(4d)	0.000052695	3.589950631 Hartree
74	C3 Ryd(3d)	0.000184447	1.463756721 Hartree
75	C3 Ryd(4d)	0.000094353	3.012534434 Hartree
76	C3 Ryd(3d)	0.002285606	1.585875600 Hartree
77	C3 Ryd(4d)	0.000047253	3.481416059 Hartree
78	C3 Ryd(3d)	0.000841565	1.522239990 Hartree
79	C3 Ryd(4d)	0.000051356	3.080280451 Hartree
80	C3 Ryd(3d)	0.001518776	1.499879319 Hartree
81	C3 Ryd(4d)	0.000094952	3.475015663 Hartree
82	H4 Val(1s)	0.779667571	0.066254030 Hartree
83	H4 Ryd(2s)	0.000446436	0.498290802 Hartree
84	H4 Ryd(3s)	0.000075237	2.351615330 Hartree
85	H4 Ryd(2p)	0.000017517	1.918284306 Hartree
86	H4 Ryd(2p)	0.000122960	2.147756399 Hartree
87	H4 Ryd(2p)	0.000242977	2.340938939 Hartree
88	H5 Val(1s)	0.789695479	0.050671314 Hartree
89	H5 Ryd(2s)	0.000748347	0.611484093 Hartree
90	H5 Ryd(3s)	0.000082391	2.240032154 Hartree
91	H5 Ryd(2p)	0.000254118	2.303536778 Hartree
92	H5 Ryd(2p)	0.000140569	2.101144384 Hartree
93	H5 Ryd(2p)	0.000030140	1.949603311 Hartree
94	H6 Val(1s)	0.786690890	0.060020088 Hartree
95	H6 Ryd(2s)	0.001016467	0.649729939 Hartree
96	H6 Ryd(3s)	0.000082275	2.224381691 Hartree
97	H6 Ryd(2p)	0.000278397	2.284909483 Hartree
98	H6 Ryd(2p)	0.000136280	2.143373504 Hartree
99	H6 Ryd(2p)	0.000028275	1.954686463 Hartree
100	Br7 Cor(1s)	2.000000000	-481.103340481 Hartree
101	Br7 Cor(2s)	1.999999980	-65.709951399 Hartree
102	Br7 Cor(3s)	1.999997763	-10.780452963 Hartree
103	Br7 Val(4s)	1.883133519	-0.759536235 Hartree
104	Br7 Ryd(5s)	0.001480323	1.018508582 Hartree
105	Br7 Ryd(6s)	0.000014789	1.420958918 Hartree
106	Br7 Ryd(7s)	0.000000836	7.135606248 Hartree
107	Br7 Ryd(9s)	0.000000000	972.355910026 Hartree
108	Br7 Ryd(8s)	0.000000020	96.602961462 Hartree
109	Br7 Cor(2p)	1.999999862	-57.095752720 Hartree
110	Br7 Cor(3p)	1.999999548	-6.843940231 Hartree
111	Br7 Val(4p)	1.456069663	-0.272407450 Hartree
112	Br7 Ryd(5p)	0.002408168	0.496815954 Hartree
113	Br7 Ryd(6p)	0.000070277	0.324770666 Hartree
114	Br7 Ryd(7p)	0.000012476	2.865242429 Hartree
115	Br7 Ryd(8p)	0.000001510	9.305418069 Hartree
116	Br7 Ryd(9p)	0.000000009	287.969648489 Hartree
117	Br7 Cor(2p)	1.999999904	-57.094994248 Hartree
118	Br7 Cor(3p)	1.999999697	-6.840890381 Hartree
119	Br7 Val(4p)	1.713787174	-0.303647096 Hartree
120	Br7 Ryd(5p)	0.001920361	0.524051434 Hartree
121	Br7 Ryd(6p)	0.000063590	0.300602172 Hartree
122	Br7 Ryd(7p)	0.000008384	2.805891462 Hartree
123	Br7 Ryd(8p)	0.000001213	9.567042686 Hartree
124	Br7 Ryd(9p)	0.000000007	288.001752696 Hartree
125	Br7 Cor(2p)	1.999999944	-57.094193499 Hartree
126	Br7 Cor(3p)	1.999999846	-6.837664035 Hartree
127	Br7 Val(4p)	1.978354766	-0.333733132 Hartree
128	Br7 Ryd(5p)	0.000976546	0.506348777 Hartree
129	Br7 Ryd(6p)	0.000074864	0.327880093 Hartree
130	Br7 Ryd(7p)	0.000000880	2.556513949 Hartree
131	Br7 Ryd(8p)	0.000000327	9.787313413 Hartree
132	Br7 Ryd(9p)	0.000000001	287.979823203 Hartree
133	Br7 Cor(3d)	1.999956908	-2.847627311 Hartree
134	Br7 Ryd(4d)	0.002890030	1.106074268 Hartree
135	Br7 Ryd(5d)	0.000028731	2.154035718 Hartree
136	Br7 Ryd(6d)	0.000006054	6.205125545 Hartree
137	Br7 Cor(3d)	1.999979617	-2.844506321 Hartree
138	Br7 Ryd(4d)	0.000520864	0.686653086 Hartree
139	Br7 Ryd(5d)	0.000047634	1.995139211 Hartree
140	Br7 Ryd(6d)	0.000001439	6.274637398 Hartree
141	Br7 Cor(3d)	1.999975765	-2.841830570 Hartree
142	Br7 Ryd(4d)	0.000386443	0.669646971 Hartree
143	Br7 Ryd(5d)	0.000021043	2.009182582 Hartree
144	Br7 Ryd(6d)	0.000000638	6.301506269 Hartree
145	Br7 Cor(3d)	1.999973085	-2.847353049 Hartree
146	Br7 Ryd(4d)	0.000941031	0.844983472 Hartree
147	Br7 Ryd(5d)	0.000097230	2.100594593 Hartree
148	Br7 Ryd(6d)	0.000001799	6.249918711 Hartree
149	Br7 Cor(3d)	1.999980283	-2.841901383 Hartree
150	Br7 Ryd(4d)	0.001039487	0.783504429 Hartree
151	Br7 Ryd(5d)	0.000035296	1.949610084 Hartree
152	Br7 Ryd(6d)	0.000002182	6.249752546 Hartree
153	H8 Val(1s)	0.787261864	0.060172019 Hartree
154	H8 Ryd(2s)	0.002045162	0.482188528 Hartree
155	H8 Ryd(3s)	0.000044513	2.444114432 Hartree
156	H8 Ryd(2p)	0.000571817	2.203513711 Hartree
157	H8 Ryd(2p)	0.000557823	2.124129477 Hartree
158	H8 Ryd(2p)	0.000081708	1.946226363 Hartree
159	H9 Val(1s)	0.779667571	0.066254030 Hartree
160	H9 Ryd(2s)	0.000446436	0.498290802 Hartree
161	H9 Ryd(3s)	0.000075237	2.351615330 Hartree
162	H9 Ryd(2p)	0.000017517	1.918284306 Hartree
163	H9 Ryd(2p)	0.000122960	2.147756399 Hartree
164	H9 Ryd(2p)	0.000242977	2.340938939 Hartree
165	H10 Val(1s)	0.786690890	0.060020088 Hartree
166	H10 Ryd(2s)	0.001016467	0.649729939 Hartree
167	H10 Ryd(3s)	0.000082275	2.224381691 Hartree
168	H10 Ryd(2p)	0.000278397	2.284909483 Hartree
169	H10 Ryd(2p)	0.000136280	2.143373504 Hartree
170	H10 Ryd(2p)	0.000028275	1.954686463 Hartree
171	H11 Val(1s)	0.789695479	0.050671314 Hartree
172	H11 Ryd(2s)	0.000748347	0.611484093 Hartree
173	H11 Ryd(3s)	0.000082391	2.240032154 Hartree
174	H11 Ryd(2p)	0.000254118	2.303536778 Hartree
175	H11 Ryd(2p)	0.000140569	2.101144384 Hartree
176	H11 Ryd(2p)	0.000030140	1.949603311 Hartree

Natural Hybrid Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994022	-10.541704020 Hartree
2	CR(1)C2 s(100.00%)	1.999994003	-10.605176552 Hartree
3	CR(1)C3 s(100.00%)	1.999994022	-10.541704020 Hartree
4	CR(1)Br7 s(100.00%)	2.000000000	-481.103340481 Hartree
5	CR(2)Br7 s(100.00%)	1.999999980	-65.709951399 Hartree
6	CR(3)Br7 s(100.00%)	1.999997763	-10.780452963 Hartree
7	CR(4)Br7 s(0.00%)p1.00(100.00%)	1.999999862	-57.095752720 Hartree
8	CR(5)Br7 s(0.00%)p1.00(100.00%)	1.999999548	-6.843940231 Hartree
9	CR(6)Br7 s(0.00%)p1.00(100.00%)	1.999999904	-57.094994248 Hartree
10	CR(7)Br7 s(0.00%)p1.00(100.00%)	1.999999697	-6.840890381 Hartree
11	CR(8)Br7 s(0.00%)p1.00(100.00%)	1.999999944	-57.094193499 Hartree
12	CR(9)Br7 s(0.00%)p1.00(100.00%)	1.999999846	-6.837664035 Hartree
13	CR(10)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999956908	-2.847627311 Hartree
14	CR(11)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999979617	-2.844506321 Hartree
15	CR(12)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999975765	-2.841830570 Hartree
16	CR(13)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999973085	-2.847353049 Hartree
17	CR(14)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999980283	-2.841901383 Hartree
18	LP(1)Br7 s(86.88%)p0.15(13.11%)d0.00(0.00%)	1.997283659	-0.736052691 Hartree
19	LP(2)Br7 s(0.66%)p99.99(99.32%)d0.03(0.02%)	1.979690685	-0.337553953 Hartree
20	LP(3)Br7 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.979131656	-0.333820829 Hartree
21	BD(1)C1(C2) 1s(30.03%)p2.32(69.77%)d0.01(0.20%)	0.971260162	-0.080194638 Hartree
22	BD(1)C2(C1) 2s(30.75%)p2.25(69.14%)d0.00(0.10%)	1.036009861	-0.123243422 Hartree
23	BD(1)C1(H9) 1s(23.62%)p3.23(76.26%)d0.01(0.12%)	1.214601646	-0.145593195 Hartree
24	BD(1)H9(C1) 9s(99.97%)p0.00(0.03%)	0.779943728	0.066444278 Hartree
25	BD(1)C1(H10) 1s(23.39%)p3.27(76.48%)d0.01(0.13%)	1.210444870	-0.147135014 Hartree
26	BD(1)H10(C1) 10s(99.96%)p0.00(0.04%)	0.787035839	0.060941561 Hartree
27	BD(1)C1(H11) 1s(22.97%)p3.35(76.89%)d0.01(0.14%)	1.196720209	-0.145456122 Hartree
28	BD(1)H11(C1) 11s(99.96%)p0.00(0.04%)	0.790039532	0.051511598 Hartree
29	BD(1)C2(C3) 2s(30.75%)p2.25(69.14%)d0.00(0.10%)	1.036009861	-0.123243422 Hartree
30	BD(1)C3(C2) 3s(30.03%)p2.32(69.77%)d0.01(0.20%)	0.971260162	-0.080194638 Hartree
31	BD(1)C2(Br7) 2s(15.04%)p5.63(84.60%)d0.02(0.36%)	0.942442718	-0.210398849 Hartree
32	BD(1)Br7(C2) 7s(12.55%)p6.94(87.10%)d0.03(0.35%)	1.084732945	-0.249576075 Hartree
33	BD(1)C2(H8) 2s(23.66%)p3.22(76.24%)d0.00(0.11%)	1.218905330	-0.163624182 Hartree
34	BD(1)H8(C2) 8s(99.88%)p0.00(0.12%)	0.788246584	0.063216111 Hartree
35	BD(1)C3(H4) 3s(23.62%)p3.23(76.26%)d0.01(0.12%)	1.214601646	-0.145593195 Hartree
36	BD(1)H4(C3) 4s(99.97%)p0.00(0.03%)	0.779943728	0.066444278 Hartree
37	BD(1)C3(H5) 3s(22.97%)p3.35(76.89%)d0.01(0.14%)	1.196720209	-0.145456122 Hartree
38	BD(1)H5(C3) 5s(99.96%)p0.00(0.04%)	0.790039532	0.051511598 Hartree
39	BD(1)C3(H6) 3s(23.39%)p3.27(76.48%)d0.01(0.13%)	1.210444870	-0.147135014 Hartree
40	BD(1)H6(C3) 6s(99.96%)p0.00(0.04%)	0.787035839	0.060941561 Hartree
41	RY(1)C1 s(3.23%)p28.19(91.13%)d1.74(5.64%)	0.003101183	0.780006419 Hartree
42	RY(2)C1 s(9.26%)p9.24(85.63%)d0.55(5.10%)	0.002448555	0.894733766 Hartree
43	RY(3)C1 s(52.54%)p0.52(27.33%)d0.38(20.13%)	0.000288533	2.996988345 Hartree
44	RY(4)C1 s(2.15%)p5.76(12.40%)d39.72(85.45%)	0.000211301	1.532592338 Hartree
45	RY(5)C1 s(11.64%)p5.29(61.53%)d2.31(26.83%)	0.000170250	1.254496687 Hartree
46	RY(6)C1 s(3.89%)p7.38(28.70%)d17.33(67.41%)	0.000081309	1.883424217 Hartree
47	RY(7)C1 s(8.99%)p3.27(29.38%)d6.86(61.63%)	0.000069633	1.690446472 Hartree
48	RY(8)C1 s(7.83%)p5.99(46.88%)d5.78(45.29%)	0.000022889	2.272478703 Hartree
49	RY(9)C1 s(10.69%)p5.18(55.44%)d3.17(33.87%)	0.000012604	1.794630526 Hartree
50	RY(10)C1 s(61.41%)p0.20(12.08%)d0.43(26.51%)	0.000002003	2.334299088 Hartree
51	RY(11)C1 s(12.42%)p2.99(37.10%)d4.07(50.48%)	0.000001691	1.963386212 Hartree
52	RY(12)C1 s(31.49%)p1.58(49.65%)d0.60(18.85%)	0.000000053	7.965644825 Hartree
53	RY(13)C1 s(6.25%)p9.17(57.29%)d5.84(36.46%)	0.000000023	3.414212930 Hartree
54	RY(14)C1 s(11.49%)p2.16(24.88%)d5.54(63.62%)	0.000000001	5.604444896 Hartree
55	RY(15)C1 s(31.78%)p1.10(35.09%)d1.04(33.13%)	0.000000458	6.900503312 Hartree
56	RY(16)C1 s(0.90%)p44.84(40.49%)d64.90(58.61%)	0.000000000	3.764812861 Hartree
57	RY(17)C1 s(12.75%)p4.44(56.53%)d2.41(30.72%)	0.000000138	3.021224870 Hartree
58	RY(18)C1 s(0.99%)p32.92(32.47%)d67.46(66.55%)	0.000000777	1.322888705 Hartree
59	RY(19)C1 s(4.39%)p4.06(17.82%)d17.72(77.79%)	0.000000012	3.340870065 Hartree
60	RY(20)C1 s(5.70%)p1.72(9.82%)d14.83(84.48%)	0.000000000	3.565623029 Hartree
61	RY(21)C1 s(6.88%)p9.97(68.66%)d3.55(24.46%)	0.000000164	1.620448151 Hartree
62	RY(22)C1 s(3.31%)p6.13(20.30%)d23.05(76.39%)	0.000000001	3.256121068 Hartree
63	RY(1)C2 s(6.14%)p11.22(68.85%)d4.07(25.01%)	0.004132360	0.813016422 Hartree
64	RY(2)C2 s(0.00%)p1.00(83.63%)d0.20(16.37%)	0.004082340	0.675196384 Hartree
65	RY(3)C2 s(5.85%)p12.69(74.30%)d3.39(19.85%)	0.002132187	1.075218222 Hartree
66	RY(4)C2 s(27.17%)p1.17(31.85%)d1.51(40.98%)	0.001350878	1.523338144 Hartree
67	RY(5)C2 s(10.07%)p3.97(40.02%)d4.95(49.91%)	0.000499802	1.304267835 Hartree
68	RY(6)C2 s(0.00%)p1.00(18.51%)d4.40(81.49%)	0.000421407	1.461948541 Hartree
69	RY(7)C2 s(0.00%)p1.00(64.65%)d0.55(35.35%)	0.000332721	1.427003962 Hartree
70	RY(8)C2 s(69.38%)p0.05(3.28%)d0.39(27.33%)	0.000333398	3.359750049 Hartree
71	RY(9)C2 s(0.00%)p1.00(6.00%)d15.67(94.00%)	0.000118735	3.290349269 Hartree
72	RY(10)C2 s(4.24%)p10.74(45.54%)d11.84(50.22%)	0.000022695	1.281262614 Hartree
73	RY(11)C2 s(12.23%)p5.00(61.17%)d2.17(26.60%)	0.000003778	1.512315750 Hartree
74	RY(12)C2 s(12.74%)p6.23(79.40%)d0.62(7.86%)	0.000002173	3.725146056 Hartree
75	RY(13)C2 s(0.00%)p1.00(68.00%)d0.47(32.00%)	0.000000145	2.389362870 Hartree
76	RY(14)C2 s(30.50%)p0.93(28.23%)d1.35(41.27%)	0.000000177	6.670684199 Hartree
77	RY(15)C2 s(1.05%)p37.67(39.55%)d56.58(59.40%)	0.000000000	2.858780112 Hartree
78	RY(16)C2 s(12.59%)p3.31(41.64%)d3.64(45.78%)	0.000000001	2.060448782 Hartree
79	RY(17)C2 s(7.66%)p4.71(36.08%)d7.35(56.27%)	0.000000013	3.216775359 Hartree
80	RY(18)C2 s(0.00%)p1.00(11.24%)d7.89(88.76%)	0.000000990	1.423610287 Hartree
81	RY(19)C2 s(0.00%)p1.00(48.10%)d1.08(51.90%)	0.000001160	3.452772704 Hartree
82	RY(20)C2 s(27.19%)p0.75(20.39%)d1.93(52.43%)	0.000000002	7.192476409 Hartree
83	RY(21)C2 s(49.91%)p0.19(9.33%)d0.82(40.75%)	0.000000083	1.998935523 Hartree
84	RY(22)C2 s(23.08%)p0.92(21.12%)d2.42(55.80%)	0.000000861	5.913365294 Hartree
85	RY(1)C3 s(3.23%)p28.19(91.13%)d1.74(5.64%)	0.003101183	0.780006418 Hartree
86	RY(2)C3 s(9.26%)p9.24(85.63%)d0.55(5.10%)	0.002448555	0.894733765 Hartree
87	RY(3)C3 s(52.54%)p0.52(27.33%)d0.38(20.13%)	0.000288533	2.996988350 Hartree
88	RY(4)C3 s(2.15%)p5.76(12.40%)d39.72(85.45%)	0.000211301	1.532592344 Hartree
89	RY(5)C3 s(11.64%)p5.29(61.53%)d2.31(26.83%)	0.000170250	1.254496690 Hartree
90	RY(6)C3 s(3.89%)p7.38(28.70%)d17.33(67.41%)	0.000081309	1.883424190 Hartree
91	RY(7)C3 s(8.99%)p3.27(29.38%)d6.86(61.63%)	0.000069633	1.690446483 Hartree
92	RY(8)C3 s(7.83%)p5.99(46.88%)d5.78(45.29%)	0.000022889	2.272478671 Hartree
93	RY(9)C3 s(10.69%)p5.18(55.44%)d3.17(33.87%)	0.000012604	1.794630446 Hartree
94	RY(10)C3 s(61.41%)p0.20(12.08%)d0.43(26.51%)	0.000002003	2.334297954 Hartree
95	RY(11)C3 s(12.42%)p2.99(37.10%)d4.07(50.48%)	0.000001691	1.963386111 Hartree
96	RY(12)C3 s(31.49%)p1.58(49.65%)d0.60(18.85%)	0.000000053	7.965628604 Hartree
97	RY(13)C3 s(6.25%)p9.17(57.29%)d5.84(36.46%)	0.000000023	3.414210473 Hartree
98	RY(14)C3 s(11.49%)p2.16(24.88%)d5.54(63.62%)	0.000000001	5.604495801 Hartree
99	RY(15)C3 s(31.78%)p1.10(35.09%)d1.04(33.13%)	0.000000458	6.900497478 Hartree
100	RY(16)C3 s(0.90%)p44.84(40.49%)d64.91(58.61%)	0.000000000	3.764758125 Hartree
101	RY(17)C3 s(12.75%)p4.44(56.53%)d2.41(30.72%)	0.000000138	3.021235746 Hartree
102	RY(18)C3 s(0.99%)p32.92(32.47%)d67.46(66.55%)	0.000000777	1.322888753 Hartree
103	RY(19)C3 s(4.39%)p4.06(17.82%)d17.72(77.79%)	0.000000012	3.340874564 Hartree
104	RY(20)C3 s(5.70%)p1.72(9.82%)d14.83(84.48%)	0.000000000	3.565652487 Hartree
105	RY(21)C3 s(6.88%)p9.97(68.66%)d3.55(24.46%)	0.000000164	1.620451496 Hartree
106	RY(22)C3 s(3.31%)p6.13(20.30%)d23.05(76.39%)	0.000000001	3.256102525 Hartree
107	RY(1)H4 s(94.46%)p0.06(5.54%)	0.000470320	0.622579237 Hartree
108	RY(2)H4 s(87.45%)p0.14(12.55%)	0.000083555	2.421750908 Hartree
109	RY(3)H4 s(5.73%)p16.45(94.27%)	0.000039557	2.297937955 Hartree
110	RY(4)H4 s(5.71%)p16.50(94.29%)	0.000023968	1.974115984 Hartree
111	RY(5)H4 s(6.68%)p13.97(93.32%)	0.000011570	1.940311445 Hartree
112	RY(1)H5 s(98.97%)p0.01(1.03%)	0.000757428	0.626104777 Hartree
113	RY(2)H5 s(79.59%)p0.26(20.41%)	0.000100463	2.391166351 Hartree
114	RY(3)H5 s(0.73%)p99.99(99.27%)	0.000026209	2.220883425 Hartree
115	RY(4)H5 s(8.38%)p10.94(91.62%)	0.000018295	2.021371757 Hartree
116	RY(5)H5 s(12.37%)p7.08(87.63%)	0.000009117	1.945434126 Hartree
117	RY(1)H6 s(99.46%)p0.01(0.54%)	0.001024320	0.654120034 Hartree
118	RY(2)H6 s(75.34%)p0.33(24.66%)	0.000102772	2.375236843 Hartree
119	RY(3)H6 s(5.16%)p18.38(94.84%)	0.000041149	2.282968982 Hartree
120	RY(4)H6 s(14.97%)p5.68(85.03%)	0.000015564	1.999776375 Hartree
121	RY(5)H6 s(5.11%)p18.55(94.89%)	0.000012940	1.944057373 Hartree
122	RY(1)Br7 s(3.55%)p14.30(50.79%)d12.85(45.66%)	0.001439127	0.689614084 Hartree
123	RY(2)Br7 s(0.00%)p1.00(55.43%)d0.80(44.57%)	0.001121422	0.688136380 Hartree
124	RY(3)Br7 s(21.70%)p2.66(57.68%)d0.95(20.61%)	0.000609790	0.778289674 Hartree
125	RY(4)Br7 s(0.07%)p49.11(3.26%)d99.99(96.67%)	0.000159342	0.502558448 Hartree
126	RY(5)Br7 s(0.00%)p1.00(17.76%)d4.63(82.24%)	0.000091391	0.642696050 Hartree
127	RY(6)Br7 s(10.86%)p2.69(29.20%)d5.52(59.94%)	0.000064533	1.198703126 Hartree
128	RY(7)Br7 s(0.00%)p1.00(4.71%)d20.21(95.29%)	0.000028519	1.427052714 Hartree
129	RY(8)Br7 s(2.67%)p22.78(60.88%)d13.64(36.45%)	0.000017446	1.930224392 Hartree
130	RY(9)Br7 s(17.40%)p4.46(77.68%)d0.28(4.93%)	0.000009221	1.691281537 Hartree
131	RY(10)Br7 s(0.00%)p1.00(77.41%)d0.29(22.59%)	0.000009580	0.354045091 Hartree
132	RY(11)Br7 s(3.66%)p13.77(50.45%)d12.53(45.89%)	0.000005874	0.811645821 Hartree
133	RY(12)Br7 s(0.00%)p1.00(33.12%)d2.02(66.88%)	0.000002606	1.626394828 Hartree
134	RY(13)Br7 s(33.15%)p0.95(31.36%)d1.07(35.49%)	0.000000749	4.075725951 Hartree
135	RY(14)Br7 s(5.46%)p16.42(89.60%)d0.91(4.94%)	0.000000000	249.118766994 Hartree
136	RY(15)Br7 s(51.73%)p0.67(34.82%)d0.26(13.46%)	0.000000000	31.670403187 Hartree
137	RY(16)Br7 s(0.45%)p99.99(90.06%)d21.20(9.50%)	0.000000003	5.500369121 Hartree
138	RY(17)Br7 s(5.26%)p10.74(56.51%)d7.26(38.22%)	0.000000115	5.800426876 Hartree
139	RY(18)Br7 s(0.04%)p99.99(99.65%)d7.70(0.31%)	0.000000000	287.357201960 Hartree
140	RY(19)Br7 s(99.97%)p0.00(0.02%)d0.00(0.01%)	0.000000000	973.268360845 Hartree
141	RY(20)Br7 s(0.00%)p1.00(68.47%)d0.46(31.53%)	0.000000170	3.167618106 Hartree
142	RY(21)Br7 s(0.00%)p1.00(54.90%)d0.82(45.10%)	0.000000101	6.825003137 Hartree
143	RY(22)Br7 s(0.00%)p1.00(93.29%)d0.07(6.71%)	0.000000000	261.250964843 Hartree
144	RY(23)Br7 s(93.70%)p0.02(1.80%)d0.05(4.50%)	0.000000000	90.245935058 Hartree
145	RY(24)Br7 s(39.56%)p0.64(25.46%)d0.88(34.98%)	0.000000369	3.577566702 Hartree
146	RY(25)Br7 s(7.37%)p4.57(33.69%)d8.00(58.94%)	0.000000096	4.949955243 Hartree
147	RY(26)Br7 s(50.48%)p0.35(17.83%)d0.63(31.69%)	0.000000005	7.396487828 Hartree
148	RY(27)Br7 s(0.00%)p1.00(41.00%)d1.44(59.00%)	0.000000000	8.441844738 Hartree
149	RY(28)Br7 s(15.85%)p0.81(12.85%)d4.50(71.30%)	0.000000016	6.013237008 Hartree
150	RY(29)Br7 s(0.00%)p1.00(40.16%)d1.49(59.84%)	0.000000000	24.850148686 Hartree
151	RY(30)Br7 s(0.00%)p1.00(13.76%)d6.27(86.24%)	0.000000001	9.820828076 Hartree
152	RY(31)Br7 s(1.58%)p18.64(29.37%)d43.83(69.05%)	0.000000004	11.612771902 Hartree
153	RY(32)Br7 s(2.67%)p14.82(39.50%)d21.70(57.83%)	0.000000000	7.449459476 Hartree
154	RY(33)Br7 s(23.97%)p2.58(61.90%)d0.59(14.14%)	0.000000000	2.836698010 Hartree
155	RY(34)Br7 s(6.96%)p5.96(41.43%)d7.42(51.62%)	0.000000179	3.789145846 Hartree
156	RY(35)Br7 s(1.81%)p2.59(4.70%)d51.53(93.49%)	0.000000000	6.061543513 Hartree
157	RY(1)H8 s(99.69%)p0.00(0.31%)	0.002075724	0.491939727 Hartree
158	RY(2)H8 s(0.00%)p1.00(100.00%)	0.000081708	1.946226363 Hartree
159	RY(3)H8 s(44.61%)p1.24(55.39%)	0.000072822	2.728116410 Hartree
160	RY(4)H8 s(0.48%)p99.99(99.52%)	0.000063869	1.863231729 Hartree
161	RY(5)H8 s(55.33%)p0.81(44.67%)	0.000022181	2.167614190 Hartree
162	RY(1)H9 s(94.46%)p0.06(5.54%)	0.000470320	0.622579237 Hartree
163	RY(2)H9 s(87.45%)p0.14(12.55%)	0.000083555	2.421750908 Hartree
164	RY(3)H9 s(5.73%)p16.45(94.27%)	0.000039557	2.297937955 Hartree
165	RY(4)H9 s(5.71%)p16.50(94.29%)	0.000023968	1.974115984 Hartree
166	RY(5)H9 s(6.68%)p13.97(93.32%)	0.000011570	1.940311445 Hartree
167	RY(1)H10 s(99.46%)p0.01(0.54%)	0.001024320	0.654120034 Hartree
168	RY(2)H10 s(75.34%)p0.33(24.66%)	0.000102772	2.375236842 Hartree
169	RY(3)H10 s(5.16%)p18.38(94.84%)	0.000041149	2.282968982 Hartree
170	RY(4)H10 s(14.97%)p5.68(85.03%)	0.000015564	1.999776375 Hartree
171	RY(5)H10 s(5.11%)p18.55(94.89%)	0.000012940	1.944057373 Hartree
172	RY(1)H11 s(98.97%)p0.01(1.03%)	0.000757428	0.626104777 Hartree
173	RY(2)H11 s(79.59%)p0.26(20.41%)	0.000100463	2.391166351 Hartree
174	RY(3)H11 s(0.73%)p99.99(99.27%)	0.000026209	2.220883425 Hartree
175	RY(4)H11 s(8.38%)p10.94(91.62%)	0.000018295	2.021371758 Hartree
176	RY(5)H11 s(12.37%)p7.08(87.63%)	0.000009117	1.945434126 Hartree

Natural Bond Orbitals

Display Range		- / 176
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	177	1.999994022	-10.541704020 Hartree
2	CR(1)C2	178	1.999994003	-10.605176552 Hartree
3	CR(1)C3	179	1.999994022	-10.541704020 Hartree
4	CR(1)Br7	180	2.000000000	-481.103340481 Hartree
5	CR(2)Br7	181	1.999999980	-65.709951399 Hartree
6	CR(3)Br7	182	1.999997763	-10.780452963 Hartree
7	CR(4)Br7	183	1.999999862	-57.095752720 Hartree
8	CR(5)Br7	184	1.999999548	-6.843940231 Hartree
9	CR(6)Br7	185	1.999999904	-57.094994248 Hartree
10	CR(7)Br7	186	1.999999697	-6.840890381 Hartree
11	CR(8)Br7	187	1.999999944	-57.094193499 Hartree
12	CR(9)Br7	188	1.999999846	-6.837664035 Hartree
13	CR(10)Br7	189	1.999956908	-2.847627311 Hartree
14	CR(11)Br7	190	1.999979617	-2.844506321 Hartree
15	CR(12)Br7	191	1.999975765	-2.841830570 Hartree
16	CR(13)Br7	192	1.999973085	-2.847353049 Hartree
17	CR(14)Br7	193	1.999980283	-2.841901383 Hartree
18	LP(1)Br7	194	1.997283659	-0.736052691 Hartree
19	LP(2)Br7	195	1.979690685	-0.337553953 Hartree
20	LP(3)Br7	196	1.979131656	-0.333820829 Hartree
21	BD(1)C1-C2	197, 198	1.991075612	-0.641641212 Hartree
22	BD(1)C1-H9	199, 200	1.988637834	-0.547065063 Hartree
23	BD(1)C1-H10	201, 202	1.988844596	-0.546621827 Hartree
24	BD(1)C1-H11	203, 204	1.976199519	-0.547369465 Hartree
25	BD(1)C2-C3	205, 206	1.991075612	-0.641641212 Hartree
26	BD(1)C2-Br7	207, 208	1.980576168	-0.562793118 Hartree
27	BD(1)C2-H8	209, 210	1.979627643	-0.567855567 Hartree
28	BD(1)C3-H4	211, 212	1.988637834	-0.547065063 Hartree
29	BD(1)C3-H5	213, 214	1.976199519	-0.547369465 Hartree
30	BD(1)C3-H6	215, 216	1.988844596	-0.546621827 Hartree
31	BD*(1)C1-C2		0.016194412	0.438203152 Hartree
32	BD*(1)C1-H9		0.005907540	0.467916146 Hartree
33	BD*(1)C1-H10		0.008636114	0.460428374 Hartree
34	BD*(1)C1-H11		0.010560222	0.453424941 Hartree
35	BD*(1)C2-C3		0.016194412	0.438203152 Hartree
36	BD*(1)C2-Br7		0.046599494	0.102818194 Hartree
37	BD*(1)C2-H8		0.027524270	0.467447497 Hartree
38	BD*(1)C3-H4		0.005907540	0.467916146 Hartree
39	BD*(1)C3-H5		0.010560222	0.453424941 Hartree
40	BD*(1)C3-H6		0.008636114	0.460428374 Hartree
41	RY(1)C1	217	0.003101183	0.780006419 Hartree
42	RY(2)C1	218	0.002448555	0.894733766 Hartree
43	RY(3)C1	219	0.000288533	2.996988345 Hartree
44	RY(4)C1	220	0.000211301	1.532592338 Hartree
45	RY(5)C1	221	0.000170250	1.254496687 Hartree
46	RY(6)C1	222	0.000081309	1.883424217 Hartree
47	RY(7)C1	223	0.000069633	1.690446472 Hartree
48	RY(8)C1	224	0.000022889	2.272478703 Hartree
49	RY(9)C1	225	0.000012604	1.794630526 Hartree
50	RY(10)C1	226	0.000002003	2.334299088 Hartree
51	RY(11)C1	227	0.000001691	1.963386212 Hartree
52	RY(12)C1	228	0.000000053	7.965644825 Hartree
53	RY(13)C1	229	0.000000023	3.414212930 Hartree
54	RY(14)C1	230	0.000000001	5.604444896 Hartree
55	RY(15)C1	231	0.000000458	6.900503312 Hartree
56	RY(16)C1	232	0.000000000	3.764812861 Hartree
57	RY(17)C1	233	0.000000138	3.021224870 Hartree
58	RY(18)C1	234	0.000000777	1.322888705 Hartree
59	RY(19)C1	235	0.000000012	3.340870065 Hartree
60	RY(20)C1	236	0.000000000	3.565623029 Hartree
61	RY(21)C1	237	0.000000164	1.620448151 Hartree
62	RY(22)C1	238	0.000000001	3.256121068 Hartree
63	RY(1)C2	239	0.004132360	0.813016422 Hartree
64	RY(2)C2	240	0.004082340	0.675196384 Hartree
65	RY(3)C2	241	0.002132187	1.075218222 Hartree
66	RY(4)C2	242	0.001350878	1.523338144 Hartree
67	RY(5)C2	243	0.000499802	1.304267835 Hartree
68	RY(6)C2	244	0.000421407	1.461948541 Hartree
69	RY(7)C2	245	0.000332721	1.427003962 Hartree
70	RY(8)C2	246	0.000333398	3.359750049 Hartree
71	RY(9)C2	247	0.000118735	3.290349269 Hartree
72	RY(10)C2	248	0.000022695	1.281262614 Hartree
73	RY(11)C2	249	0.000003778	1.512315750 Hartree
74	RY(12)C2	250	0.000002173	3.725146056 Hartree
75	RY(13)C2	251	0.000000145	2.389362870 Hartree
76	RY(14)C2	252	0.000000177	6.670684199 Hartree
77	RY(15)C2	253	0.000000000	2.858780112 Hartree
78	RY(16)C2	254	0.000000001	2.060448782 Hartree
79	RY(17)C2	255	0.000000013	3.216775359 Hartree
80	RY(18)C2	256	0.000000990	1.423610287 Hartree
81	RY(19)C2	257	0.000001160	3.452772704 Hartree
82	RY(20)C2	258	0.000000002	7.192476409 Hartree
83	RY(21)C2	259	0.000000083	1.998935523 Hartree
84	RY(22)C2	260	0.000000861	5.913365294 Hartree
85	RY(1)C3	261	0.003101183	0.780006418 Hartree
86	RY(2)C3	262	0.002448555	0.894733765 Hartree
87	RY(3)C3	263	0.000288533	2.996988350 Hartree
88	RY(4)C3	264	0.000211301	1.532592344 Hartree
89	RY(5)C3	265	0.000170250	1.254496690 Hartree
90	RY(6)C3	266	0.000081309	1.883424190 Hartree
91	RY(7)C3	267	0.000069633	1.690446483 Hartree
92	RY(8)C3	268	0.000022889	2.272478671 Hartree
93	RY(9)C3	269	0.000012604	1.794630446 Hartree
94	RY(10)C3	270	0.000002003	2.334297954 Hartree
95	RY(11)C3	271	0.000001691	1.963386111 Hartree
96	RY(12)C3	272	0.000000053	7.965628604 Hartree
97	RY(13)C3	273	0.000000023	3.414210473 Hartree
98	RY(14)C3	274	0.000000001	5.604495801 Hartree
99	RY(15)C3	275	0.000000458	6.900497478 Hartree
100	RY(16)C3	276	0.000000000	3.764758125 Hartree
101	RY(17)C3	277	0.000000138	3.021235746 Hartree
102	RY(18)C3	278	0.000000777	1.322888753 Hartree
103	RY(19)C3	279	0.000000012	3.340874564 Hartree
104	RY(20)C3	280	0.000000000	3.565652487 Hartree
105	RY(21)C3	281	0.000000164	1.620451496 Hartree
106	RY(22)C3	282	0.000000001	3.256102525 Hartree
107	RY(1)H4	283	0.000470320	0.622579237 Hartree
108	RY(2)H4	284	0.000083555	2.421750908 Hartree
109	RY(3)H4	285	0.000039557	2.297937955 Hartree
110	RY(4)H4	286	0.000023968	1.974115984 Hartree
111	RY(5)H4	287	0.000011570	1.940311445 Hartree
112	RY(1)H5	288	0.000757428	0.626104777 Hartree
113	RY(2)H5	289	0.000100463	2.391166351 Hartree
114	RY(3)H5	290	0.000026209	2.220883425 Hartree
115	RY(4)H5	291	0.000018295	2.021371757 Hartree
116	RY(5)H5	292	0.000009117	1.945434126 Hartree
117	RY(1)H6	293	0.001024320	0.654120034 Hartree
118	RY(2)H6	294	0.000102772	2.375236843 Hartree
119	RY(3)H6	295	0.000041149	2.282968982 Hartree
120	RY(4)H6	296	0.000015564	1.999776375 Hartree
121	RY(5)H6	297	0.000012940	1.944057373 Hartree
122	RY(1)Br7	298	0.001439127	0.689614084 Hartree
123	RY(2)Br7	299	0.001121422	0.688136380 Hartree
124	RY(3)Br7	300	0.000609790	0.778289674 Hartree
125	RY(4)Br7	301	0.000159342	0.502558448 Hartree
126	RY(5)Br7	302	0.000091391	0.642696050 Hartree
127	RY(6)Br7	303	0.000064533	1.198703126 Hartree
128	RY(7)Br7	304	0.000028519	1.427052714 Hartree
129	RY(8)Br7	305	0.000017446	1.930224392 Hartree
130	RY(9)Br7	306	0.000009221	1.691281537 Hartree
131	RY(10)Br7	307	0.000009580	0.354045091 Hartree
132	RY(11)Br7	308	0.000005874	0.811645821 Hartree
133	RY(12)Br7	309	0.000002606	1.626394828 Hartree
134	RY(13)Br7	310	0.000000749	4.075725951 Hartree
135	RY(14)Br7	311	0.000000000	249.118766994 Hartree
136	RY(15)Br7	312	0.000000000	31.670403187 Hartree
137	RY(16)Br7	313	0.000000003	5.500369121 Hartree
138	RY(17)Br7	314	0.000000115	5.800426876 Hartree
139	RY(18)Br7	315	0.000000000	287.357201960 Hartree
140	RY(19)Br7	316	0.000000000	973.268360845 Hartree
141	RY(20)Br7	317	0.000000170	3.167618106 Hartree
142	RY(21)Br7	318	0.000000101	6.825003137 Hartree
143	RY(22)Br7	319	0.000000000	261.250964843 Hartree
144	RY(23)Br7	320	0.000000000	90.245935058 Hartree
145	RY(24)Br7	321	0.000000369	3.577566702 Hartree
146	RY(25)Br7	322	0.000000096	4.949955243 Hartree
147	RY(26)Br7	323	0.000000005	7.396487828 Hartree
148	RY(27)Br7	324	0.000000000	8.441844738 Hartree
149	RY(28)Br7	325	0.000000016	6.013237008 Hartree
150	RY(29)Br7	326	0.000000000	24.850148686 Hartree
151	RY(30)Br7	327	0.000000001	9.820828076 Hartree
152	RY(31)Br7	328	0.000000004	11.612771902 Hartree
153	RY(32)Br7	329	0.000000000	7.449459476 Hartree
154	RY(33)Br7	330	0.000000000	2.836698010 Hartree
155	RY(34)Br7	331	0.000000179	3.789145846 Hartree
156	RY(35)Br7	332	0.000000000	6.061543513 Hartree
157	RY(1)H8	333	0.002075724	0.491939727 Hartree
158	RY(2)H8	334	0.000081708	1.946226363 Hartree
159	RY(3)H8	335	0.000072822	2.728116410 Hartree
160	RY(4)H8	336	0.000063869	1.863231729 Hartree
161	RY(5)H8	337	0.000022181	2.167614190 Hartree
162	RY(1)H9	338	0.000470320	0.622579237 Hartree
163	RY(2)H9	339	0.000083555	2.421750908 Hartree
164	RY(3)H9	340	0.000039557	2.297937955 Hartree
165	RY(4)H9	341	0.000023968	1.974115984 Hartree
166	RY(5)H9	342	0.000011570	1.940311445 Hartree
167	RY(1)H10	343	0.001024320	0.654120034 Hartree
168	RY(2)H10	344	0.000102772	2.375236842 Hartree
169	RY(3)H10	345	0.000041149	2.282968982 Hartree
170	RY(4)H10	346	0.000015564	1.999776375 Hartree
171	RY(5)H10	347	0.000012940	1.944057373 Hartree
172	RY(1)H11	348	0.000757428	0.626104777 Hartree
173	RY(2)H11	349	0.000100463	2.391166351 Hartree
174	RY(3)H11	350	0.000026209	2.220883425 Hartree
175	RY(4)H11	351	0.000018295	2.021371758 Hartree
176	RY(5)H11	352	0.000009117	1.945434126 Hartree

Quote

LIFE IS SO UNCERTAIN - EAT DESSERT FIRST.

WebMO Job Summary

124627: 8. 2-bromopropane, 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

Quote