WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C3H5Br
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-2691.48848991 Hartree
Dipole Moment	2.1773 Debye
Server	class (397056)
CPU time	122.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	19.1036148	0.63722799858
b	1.9317896	0.06443756500
c	1.8735263	0.06249411051

Atom	Symbol	Charge
1	C	-0.340014
2	C	0.120125
3	C	-0.276280
4	H	0.092364
5	H	0.101179
6	H	0.094562
7	Br	-0.085820
8	H	0.137736
9	H	0.156147

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-482.80586
2	-	2	-	-62.46024
3	-	2	-	-56.28006
4	-	2	-	-56.27614
5	-	2	-	-56.27607
6	-	2	-	-10.23719
7	-	2	-	-10.1965
8	-	2	-	-10.18552
9	-	2	-	-8.67885
10	-	2	-	-6.50993
11	-	2	-	-6.49738
12	-	2	-	-6.49714
13	-	2	-	-2.62011
14	-	2	-	-2.61662
15	-	2	-	-2.61643
16	-	2	-	-2.60646
17	-	2	-	-2.60646
18	-	2	-	-0.83507
19	-	2	-	-0.77069
20	-	2	-	-0.68096
21	-	2	-	-0.58096
22	-	2	-	-0.49971
23	-	2	-	-0.46123
24	-	2	-	-0.42984
25	-	2	-	-0.39059
26	-	2	-	-0.37992
27	-	2	-	-0.29276
28	-	2	-	-0.28094
29	-	2	-	-0.27637
30	-	0	-	-0.04947
31	-	0	-	-0.00629
32	-	0	-	0.0132
33	-	0	-	0.02279
34	-	0	-	0.02536
35	-	0	-	0.04989
36	-	0	-	0.0539
37	-	0	-	0.06238
38	-	0	-	0.06619
39	-	0	-	0.06988
40	-	0	-	0.07718
41	-	0	-	0.09311
42	-	0	-	0.09912
43	-	0	-	0.10573
44	-	0	-	0.12274
45	-	0	-	0.12928
46	-	0	-	0.15701
47	-	0	-	0.16853
48	-	0	-	0.17502
49	-	0	-	0.18857
50	-	0	-	0.20095
51	-	0	-	0.2186
52	-	0	-	0.25023
53	-	0	-	0.29114
54	-	0	-	0.31621
55	-	0	-	0.33235
56	-	0	-	0.34309
57	-	0	-	0.35428
58	-	0	-	0.37439
59	-	0	-	0.38693
60	-	0	-	0.4011
61	-	0	-	0.42414
62	-	0	-	0.43172
63	-	0	-	0.4404
64	-	0	-	0.45291
65	-	0	-	0.48859
66	-	0	-	0.50424
67	-	0	-	0.53477
68	-	0	-	0.55044
69	-	0	-	0.57395
70	-	0	-	0.59344
71	-	0	-	0.59475
72	-	0	-	0.64707
73	-	0	-	0.66032
74	-	0	-	0.67093
75	-	0	-	0.6844
76	-	0	-	0.71846
77	-	0	-	0.72543
78	-	0	-	0.74423
79	-	0	-	0.76718
80	-	0	-	0.79069
81	-	0	-	0.79954
82	-	0	-	0.83342
83	-	0	-	0.8746
84	-	0	-	0.94145
85	-	0	-	1.0267
86	-	0	-	1.0487
87	-	0	-	1.07931
88	-	0	-	1.14074
89	-	0	-	1.20448
90	-	0	-	1.24386
91	-	0	-	1.25826
92	-	0	-	1.29739
93	-	0	-	1.34903
94	-	0	-	1.40771
95	-	0	-	1.44438
96	-	0	-	1.62163
97	-	0	-	1.70235
98	-	0	-	1.7095
99	-	0	-	1.78278
100	-	0	-	1.81465
101	-	0	-	1.84797
102	-	0	-	1.85273
103	-	0	-	1.87423
104	-	0	-	1.91886
105	-	0	-	1.95755
106	-	0	-	1.96532
107	-	0	-	2.01914
108	-	0	-	2.06777
109	-	0	-	2.08127
110	-	0	-	2.1268
111	-	0	-	2.15295
112	-	0	-	2.18452
113	-	0	-	2.21581
114	-	0	-	2.28241
115	-	0	-	2.30481
116	-	0	-	2.35127
117	-	0	-	2.43649
118	-	0	-	2.50189
119	-	0	-	2.63318
120	-	0	-	2.74149
121	-	0	-	2.75027
122	-	0	-	2.76974
123	-	0	-	2.82469
124	-	0	-	2.87678
125	-	0	-	2.88677
126	-	0	-	3.00555
127	-	0	-	3.08926
128	-	0	-	3.11221
129	-	0	-	3.1464
130	-	0	-	3.20676
131	-	0	-	3.22431
132	-	0	-	3.26078
133	-	0	-	3.35088
134	-	0	-	3.39186
135	-	0	-	3.44898
136	-	0	-	3.50406
137	-	0	-	3.54878
138	-	0	-	3.58362
139	-	0	-	3.60738
140	-	0	-	3.66035
141	-	0	-	3.7719
142	-	0	-	3.77992
143	-	0	-	3.85459
144	-	0	-	4.11976
145	-	0	-	4.2254
146	-	0	-	4.40846
147	-	0	-	4.88536
148	-	0	-	6.21346
149	-	0	-	6.21916
150	-	0	-	6.27013
151	-	0	-	6.29232
152	-	0	-	6.3382
153	-	0	-	6.76015
154	-	0	-	7.56919
155	-	0	-	7.58066
156	-	0	-	7.71659
157	-	0	-	23.74276
158	-	0	-	23.88639
159	-	0	-	24.11684
160	-	0	-	47.98366
161	-	0	-	289.77803
162	-	0	-	289.78919
163	-	0	-	289.96009102
164	-	0	-	999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.42110
2	C	-0.21382
3	C	-0.34283
4	H	0.18554
5	H	0.19602
6	H	0.20296
7	Br	-0.03776
8	H	0.21249
9	H	0.21850

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999079921	-	-10.109704096
2	C1 Val(2S)	1.115452587	-	-0.333809842
3	C1 Ryd(3S)	0.002296649	-	0.503701013
4	C1 Ryd(4S)	0.001088907	-	0.833405787
5	C1 Ryd(5S)	0.000003712	-	23.445160914
6	C1 Val(2p)	0.968655859	-	-0.169975386
7	C1 Ryd(4p)	0.003277770	-	0.567794043
8	C1 Ryd(3p)	0.001079852	-	0.550292321
9	C1 Ryd(5p)	0.000096439	-	2.774283705
10	C1 Val(2p)	1.098248137	-	-0.146664657
11	C1 Ryd(3p)	0.001336642	-	0.505733739
12	C1 Ryd(4p)	0.000393626	-	0.561837586
13	C1 Ryd(5p)	0.000070596	-	2.791244904
14	C1 Val(2p)	1.214796062	-	-0.129121405
15	C1 Ryd(3p)	0.003756410	-	0.561365744
16	C1 Ryd(4p)	0.000313587	-	0.614338638
17	C1 Ryd(5p)	0.000101473	-	2.948990225
18	C1 Ryd(3d)	0.002908351	-	1.290024295
19	C1 Ryd(4d)	0.000107633	-	3.467918029
20	C1 Ryd(3d)	0.001663666	-	1.097424497
21	C1 Ryd(4d)	0.000099007	-	3.211440384
22	C1 Ryd(3d)	0.001993229	-	1.242213967
23	C1 Ryd(4d)	0.000147345	-	3.415169122
24	C1 Ryd(3d)	0.001681983	-	1.092648254
25	C1 Ryd(4d)	0.000124620	-	3.268525995
26	C1 Ryd(3d)	0.002146787	-	1.205554707
27	C1 Ryd(4d)	0.000177994	-	3.387712110
28	C2 Cor(1S)	1.999139048	-	-10.050847030
29	C2 Val(2S)	0.972338513	-	-0.211684020
30	C2 Ryd(3S)	0.003147968	-	0.669535809
31	C2 Ryd(4S)	0.000319154	-	0.866954273
32	C2 Ryd(5S)	0.000006001	-	22.565097280
33	C2 Val(2p)	1.042762386	-	-0.097143622
34	C2 Ryd(3p)	0.005590908	-	0.599488463
35	C2 Ryd(4p)	0.000393877	-	0.631882555
36	C2 Ryd(5p)	0.000208789	-	2.975933316
37	C2 Val(2p)	1.022237587	-	-0.111127299
38	C2 Ryd(3p)	0.002845097	-	0.547775802
39	C2 Ryd(4p)	0.000338904	-	0.619528879
40	C2 Ryd(5p)	0.000046982	-	2.630901205
41	C2 Val(2p)	1.154965357	-	-0.080529415
42	C2 Ryd(4p)	0.003992948	-	0.738000163
43	C2 Ryd(3p)	0.000423625	-	0.489992268
44	C2 Ryd(5p)	0.000099682	-	3.164722236
45	C2 Ryd(3d)	0.000987782	-	2.013741050
46	C2 Ryd(4d)	0.000201158	-	2.832320976
47	C2 Ryd(3d)	0.000914881	-	2.146604913
48	C2 Ryd(4d)	0.000283961	-	2.905735796
49	C2 Ryd(3d)	0.000671285	-	1.853162181
50	C2 Ryd(4d)	0.000109510	-	2.681445118
51	C2 Ryd(3d)	0.000520292	-	1.938011792
52	C2 Ryd(4d)	0.000051190	-	2.745899388
53	C2 Ryd(3d)	0.000659489	-	1.980789615
54	C2 Ryd(4d)	0.000563332	-	2.833989743
55	C3 Cor(1S)	1.999154110	-	-10.040764482
56	C3 Val(2S)	1.043689186	-	-0.230207722
57	C3 Ryd(4S)	0.002885964	-	0.590119083
58	C3 Ryd(3S)	0.000158529	-	0.536363192
59	C3 Ryd(5S)	0.000002879	-	22.840204298
60	C3 Val(2p)	1.104633393	-	-0.091958092
61	C3 Ryd(4p)	0.003494547	-	0.562060973
62	C3 Ryd(3p)	0.000213523	-	0.320344987
63	C3 Ryd(5p)	0.000096681	-	3.246144757
64	C3 Val(2p)	1.039453918	-	-0.111433512
65	C3 Ryd(4p)	0.002720951	-	0.561539672
66	C3 Ryd(3p)	0.000107900	-	0.318549718
67	C3 Ryd(5p)	0.000028591	-	2.873225033
68	C3 Val(2p)	1.137997435	-	-0.072104252
69	C3 Ryd(4p)	0.002871053	-	0.707295818
70	C3 Ryd(3p)	0.000142653	-	0.286975911
71	C3 Ryd(5p)	0.000120788	-	3.233964924
72	C3 Ryd(3d)	0.000947646	-	1.892265483
73	C3 Ryd(4d)	0.000162853	-	2.761729209
74	C3 Ryd(3d)	0.001337745	-	2.050822800
75	C3 Ryd(4d)	0.000059766	-	2.832159739
76	C3 Ryd(3d)	0.000823242	-	1.739906008
77	C3 Ryd(4d)	0.000050342	-	2.672621191
78	C3 Ryd(3d)	0.000661921	-	1.737945099
79	C3 Ryd(4d)	0.000036263	-	2.645820514
80	C3 Ryd(3d)	0.000686595	-	1.900678375
81	C3 Ryd(4d)	0.000289717	-	2.731993768
82	H4 Val(1S)	0.812227188	-	0.019717286
83	H4 Ryd(2S)	0.001462427	-	0.670800686
84	H4 Ryd(3S)	0.000095532	-	2.057007665
85	H4 Ryd(2p)	0.000117856	-	2.167424029
86	H4 Ryd(2p)	0.000203925	-	1.997744100
87	H4 Ryd(2p)	0.000354333	-	2.732870088
88	H5 Val(1S)	0.802468720	-	0.026849246
89	H5 Ryd(2S)	0.000718423	-	0.676748922
90	H5 Ryd(3S)	0.000116569	-	2.041780281
91	H5 Ryd(2p)	0.000230873	-	2.485363657
92	H5 Ryd(2p)	0.000273528	-	2.125866917
93	H5 Ryd(2p)	0.000167086	-	2.308713496
94	H6 Val(1S)	0.795316183	-	0.035106345
95	H6 Ryd(2S)	0.000923343	-	0.902299427
96	H6 Ryd(3S)	0.000114302	-	1.921652156
97	H6 Ryd(2p)	0.000109829	-	2.256514302
98	H6 Ryd(2p)	0.000208592	-	2.086116229
99	H6 Ryd(2p)	0.000370183	-	2.751424943
100	Br7 Cor(1S)	1.999999998	-	-481.607074181
101	Br7 Cor(2S)	1.999999924	-	-60.617117292
102	Br7 Cor(3S)	1.999873850	-	-11.407466114
103	Br7 Val(4S)	1.903050760	-	-0.990466231
104	Br7 Ryd(6S)	0.001831931	-	0.951336034
105	Br7 Ryd(5S)	0.000590443	-	0.288575439
106	Br7 Ryd(7S)	0.000001884	-	14.432314443
107	Br7 Ryd(8S)	0.000000068	-	93.640141155
108	Br7 Ryd(9S)	0.000000000	-	967.033335098
109	Br7 Cor(2p)	1.999999892	-	-56.063678605
110	Br7 Cor(3p)	1.999937616	-	-6.714701613
111	Br7 Val(4p)	1.363416162	-	-0.255218369
112	Br7 Ryd(6p)	0.002432342	-	0.415618099
113	Br7 Ryd(5p)	0.000220902	-	0.264293950
114	Br7 Ryd(7p)	0.000012222	-	3.856052763
115	Br7 Ryd(8p)	0.000001640	-	10.964925444
116	Br7 Ryd(9p)	0.000000005	-	284.640462884
117	Br7 Cor(2p)	1.999999942	-	-56.061737788
118	Br7 Cor(3p)	1.999974794	-	-6.709410874
119	Br7 Val(4p)	1.777286980	-	-0.276971850
120	Br7 Ryd(6p)	0.001383885	-	0.398647790
121	Br7 Ryd(5p)	0.000224771	-	0.259219520
122	Br7 Ryd(7p)	0.000005669	-	3.611804315
123	Br7 Ryd(8p)	0.000000566	-	11.036096048
124	Br7 Ryd(9p)	0.000000002	-	284.636922610
125	Br7 Cor(2p)	1.999999974	-	-56.060816501
126	Br7 Cor(3p)	1.999989067	-	-6.706939958
127	Br7 Val(4p)	1.982036470	-	-0.289915177
128	Br7 Ryd(6p)	0.000855513	-	0.390658982
129	Br7 Ryd(5p)	0.000103392	-	0.278393396
130	Br7 Ryd(7p)	0.000002144	-	3.489571369
131	Br7 Ryd(8p)	0.000000482	-	11.074921757
132	Br7 Ryd(9p)	0.000000001	-	284.636036336
133	Br7 Cor(3d)	1.999845670	-	-2.616301931
134	Br7 Ryd(4d)	0.001828880	-	0.985100974
135	Br7 Ryd(5d)	0.000031373	-	2.024951731
136	Br7 Ryd(6d)	0.000001737	-	6.041523931
137	Br7 Cor(3d)	1.999963059	-	-2.613983652
138	Br7 Ryd(4d)	0.000578968	-	0.778824863
139	Br7 Ryd(5d)	0.000008402	-	1.948460206
140	Br7 Ryd(6d)	0.000000901	-	6.020213806
141	Br7 Cor(3d)	1.999979853	-	-2.608884862
142	Br7 Ryd(4d)	0.000365953	-	0.717184235
143	Br7 Ryd(5d)	0.000022001	-	1.825438205
144	Br7 Ryd(6d)	0.000000489	-	6.022872825
145	Br7 Cor(3d)	1.999925663	-	-2.616377009
146	Br7 Ryd(4d)	0.001228798	-	0.878346772
147	Br7 Ryd(5d)	0.000008591	-	2.026253641
148	Br7 Ryd(6d)	0.000000968	-	6.032516907
149	Br7 Cor(3d)	1.999928036	-	-2.609731484
150	Br7 Ryd(4d)	0.000783435	-	0.786876462
151	Br7 Ryd(5d)	0.000027025	-	1.863067509
152	Br7 Ryd(6d)	0.000000925	-	6.038168536
153	H8 Val(1S)	0.785048500	-	0.015530261
154	H8 Ryd(2S)	0.001715329	-	0.621003540
155	H8 Ryd(3S)	0.000144180	-	2.163795751
156	H8 Ryd(2p)	0.000168906	-	2.023588567
157	H8 Ryd(2p)	0.000121752	-	2.060430869
158	H8 Ryd(2p)	0.000308824	-	2.689728025
159	H9 Val(1S)	0.779323280	-	0.014879444
160	H9 Ryd(2S)	0.001502682	-	0.546106499
161	H9 Ryd(3S)	0.000139040	-	2.229477138
162	H9 Ryd(2p)	0.000157963	-	1.978401607
163	H9 Ryd(2p)	0.000205906	-	2.483079882
164	H9 Ryd(2p)	0.000173988	-	2.265661485

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(33.68%)p1.96(66.17%)d0.00(0.15%)	1.023391663	-	-0.147681484
2	BD(1)C2(C1) 2s(32.67%)p2.06(67.24%)d0.00(0.09%)	0.985138948	-	-0.122822490
3	BD(1)C1(Br7) 1s(15.64%)p5.37(84.02%)d0.02(0.34%)	0.948902543	-	-0.253543220
4	BD(1)Br7(C1) 7s(10.43%)p8.56(89.30%)d0.03(0.27%)	1.073562727	-	-0.277786169
5	BD(1)C1(H8) 1s(25.73%)p2.88(74.16%)d0.00(0.11%)	1.217862540	-	-0.181049792
6	BD(1)H8(C1) 8s(99.97%)p0.00(0.03%)	0.785288376	-	0.018605616
7	BD(1)C1(H9) 1s(25.11%)p2.98(74.76%)d0.01(0.13%)	1.218484946	-	-0.180607386
8	BD(1)H9(C1) 9s(99.97%)p0.00(0.03%)	0.779544741	-	0.017694409
9	BD(1)C2(C3) 2s(38.42%)p1.60(61.47%)d0.00(0.11%)	1.020348434	-	-0.085061710
10	BD(1)C3(C2) 3s(39.82%)p1.51(60.01%)d0.00(0.17%)	0.978795778	-	-0.055362758
11	BD(2)C2(C3) 2s(0.94%)p99.99(99.01%)d0.05(0.05%)	0.997139459	-	-0.128637371
12	BD(2)C3(C2) 3s(0.96%)p99.99(98.98%)d0.06(0.06%)	0.985953767	-	-0.133811037
13	BD(1)C2(H6) 2s(28.04%)p2.56(71.89%)d0.00(0.07%)	1.198794476	-	-0.144631920
14	BD(1)H6(C2) 6s(99.96%)p0.00(0.04%)	0.795670247	-	0.037880492
15	BD(1)C3(H4) 3s(29.64%)p2.37(70.27%)d0.00(0.09%)	1.182259994	-	-0.147709149
16	BD(1)H4(C3) 4s(99.96%)p0.00(0.04%)	0.812563475	-	0.022772811
17	BD(1)C3(H5) 3s(29.61%)p2.37(70.30%)d0.00(0.09%)	1.188283299	-	-0.144983004
18	BD(1)H5(C3) 5s(99.96%)p0.00(0.04%)	0.802775925	-	0.028878747
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999078059	-	-10.109602894
20	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999139263	-	-10.051150826
21	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999159131	-	-10.041086925
22	CR(1)Br7 s(100.00%)	1.999999998	-	-481.607073884
23	CR(2)Br7 s(100.00%)	1.999999924	-	-60.617114726
24	CR(3)Br7 s(100.00%)p0.00(0.00%)	1.999873298	-	-11.407607505
25	CR(4)Br7 s(0.00%)p1.00(100.00%)	1.999999892	-	-56.063678229
26	CR(5)Br7 s(0.00%)p1.00(100.00%)	1.999937416	-	-6.714613853
27	CR(6)Br7 s(0.00%)p1.00(100.00%)	1.999999942	-	-56.061737676
28	CR(7)Br7 s(0.00%)p1.00(100.00%)	1.999974708	-	-6.709425383
29	CR(8)Br7 s(0.00%)p1.00(100.00%)	1.999999974	-	-56.060816502
30	CR(9)Br7 s(0.00%)p1.00(100.00%)	1.999989032	-	-6.706960655
31	CR(10)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999847658	-	-2.616302546
32	CR(11)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999962930	-	-2.613983883
33	CR(12)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999979807	-	-2.608884947
34	CR(13)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999925219	-	-2.616377107
35	CR(14)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999928099	-	-2.609731529
36	LP(1)Br7 s(87.19%)p0.15(12.81%)d0.00(0.00%)	1.998113784	-	-0.926407481
37	LP(2)Br7 s(0.38%)p99.99(99.61%)d0.01(0.01%)	1.985584939	-	-0.292527676
38	LP(3)Br7 s(2.14%)p45.82(97.86%)d0.00(0.01%)	1.976554385	-	-0.304736611
39	RY*(1)C1 s(9.91%)p8.43(83.47%)d0.67(6.63%)	0.005440522	-	0.572219524
40	RY*(2)C1 s(2.81%)p22.79(64.04%)d11.80(33.16%)	0.003103066	-	0.664797770
41	RY*(3)C1 s(6.32%)p3.13(19.82%)d11.68(73.86%)	0.001653946	-	0.982413397
42	RY*(4)C1 s(5.27%)p4.63(24.39%)d13.36(70.34%)	0.001508287	-	1.085273128
43	RY*(5)C1 s(48.30%)p1.03(49.85%)d0.04(1.86%)	0.000761859	-	0.874059599
44	RY*(6)C1 s(8.81%)p4.16(36.63%)d6.20(54.56%)	0.000478702	-	1.417906194
45	RY*(7)C1 s(13.22%)p2.08(27.47%)d4.49(59.31%)	0.000255245	-	1.197272061
46	RY*(8)C1 s(18.77%)p2.62(49.26%)d1.70(31.98%)	0.000080532	-	0.788204334
47	RY*(9)C1 s(4.29%)p13.37(57.37%)d8.93(38.33%)	0.000033577	-	1.884068586
48	RY*(10)C1 s(15.94%)p2.32(36.92%)d2.96(47.14%)	0.000036180	-	0.973633882
49	RY*(11)C1 s(1.82%)p52.19(95.18%)d1.64(3.00%)	0.000004376	-	0.564098975
50	RY*(12)C1 s(0.13%)p99.99(83.74%)d99.99(16.14%)	0.000001463	-	2.711440325
51	RY*(13)C1 s(46.39%)p0.86(39.88%)d0.30(13.73%)	0.000007873	-	0.724406979
52	RY*(14)C1 s(0.71%)p17.02(12.00%)d99.99(87.29%)	0.000002613	-	3.315317731
53	RY*(15)C1 s(97.51%)p0.02(1.73%)d0.01(0.76%)	0.000000208	-	22.865740984
54	RY*(16)C1 s(0.75%)p5.73(4.28%)d99.99(94.97%)	0.000000761	-	3.249248999
55	RY*(17)C1 s(5.83%)p15.74(91.67%)d0.43(2.50%)	0.000000484	-	2.292060126
56	RY*(18)C1 s(0.38%)p5.54(2.11%)d99.99(97.51%)	0.000000389	-	3.347630673
57	RY*(19)C1 s(8.90%)p9.58(85.29%)d0.65(5.81%)	0.000003445	-	2.458294308
58	RY*(20)C1 s(0.57%)p10.77(6.09%)d99.99(93.35%)	0.000002155	-	3.113773926
59	RY*(21)C1 s(2.57%)p6.80(17.45%)d31.17(79.99%)	0.000001314	-	1.088636096
60	RY*(22)C1 s(0.67%)p18.30(12.26%)d99.99(87.07%)	0.000002096	-	3.149491775
61	RY*(1)C2 s(4.41%)p19.03(83.99%)d2.63(11.59%)	0.005208868	-	0.923629867
62	RY*(2)C2 s(3.61%)p24.75(89.34%)d1.95(7.05%)	0.003751467	-	1.012296844
63	RY*(3)C2 s(29.42%)p2.14(62.99%)d0.26(7.58%)	0.002652878	-	0.797347305
64	RY*(4)C2 s(24.05%)p2.29(54.99%)d0.87(20.96%)	0.000607387	-	1.415082833
65	RY*(5)C2 s(19.50%)p1.95(37.97%)d2.18(42.52%)	0.000391710	-	1.635955711
66	RY*(6)C2 s(16.06%)p2.24(35.94%)d2.99(48.00%)	0.000330283	-	1.176449558
67	RY*(7)C2 s(47.90%)p0.28(13.17%)d0.81(38.93%)	0.000161712	-	1.501722545
68	RY*(8)C2 s(5.10%)p5.10(26.01%)d13.50(68.88%)	0.000064260	-	2.070690792
69	RY*(9)C2 s(8.43%)p3.99(33.65%)d6.87(57.92%)	0.000066790	-	2.469777873
70	RY*(10)C2 s(5.07%)p5.81(29.44%)d12.93(65.49%)	0.000001210	-	2.051776621
71	RY*(11)C2 s(0.64%)p99.99(92.81%)d10.23(6.55%)	0.000004587	-	2.457792530
72	RY*(12)C2 s(16.64%)p4.45(74.00%)d0.56(9.35%)	0.000002528	-	2.579591120
73	RY*(13)C2 s(91.90%)p0.01(0.74%)d0.08(7.36%)	0.000000166	-	20.867975193
74	RY*(14)C2 s(2.16%)p9.77(21.07%)d35.61(76.78%)	0.000000865	-	2.797241849
75	RY*(15)C2 s(2.20%)p37.15(81.67%)d7.34(16.14%)	0.000001528	-	0.995429562
76	RY*(16)C2 s(0.92%)p96.41(88.31%)d11.76(10.77%)	0.000000617	-	2.634420897
77	RY*(17)C2 s(1.06%)p16.95(17.99%)d76.27(80.95%)	0.000000382	-	2.044162809
78	RY*(18)C2 s(4.83%)p0.82(3.95%)d18.91(91.23%)	0.000000436	-	2.668331388
79	RY*(19)C2 s(6.44%)p2.52(16.21%)d12.02(77.36%)	0.000004696	-	1.664376484
80	RY*(20)C2 s(1.75%)p2.39(4.19%)d53.64(94.06%)	0.000001772	-	2.805402064
81	RY*(21)C2 s(3.16%)p0.50(1.57%)d30.13(95.27%)	0.000001303	-	1.814010669
82	RY*(22)C2 s(4.69%)p6.48(30.38%)d13.84(64.93%)	0.000003680	-	2.029021237
83	RY*(1)C3 s(8.18%)p10.50(85.85%)d0.73(5.97%)	0.005541305	-	0.925186320
84	RY*(2)C3 s(43.77%)p1.15(50.18%)d0.14(6.05%)	0.001794199	-	1.283019491
85	RY*(3)C3 s(5.49%)p14.56(80.00%)d2.64(14.51%)	0.000381798	-	0.535377538
86	RY*(4)C3 s(15.41%)p2.82(43.42%)d2.67(41.17%)	0.000322931	-	1.050501397
87	RY*(5)C3 s(6.77%)p8.38(56.74%)d5.39(36.49%)	0.000175830	-	1.228056337
88	RY*(6)C3 s(1.81%)p5.11(9.27%)d49.01(88.91%)	0.000077751	-	1.162048238
89	RY*(7)C3 s(2.30%)p26.89(61.98%)d15.50(35.72%)	0.000051735	-	1.306207836
90	RY*(8)C3 s(2.21%)p41.44(91.71%)d2.75(6.08%)	0.000006197	-	0.547061791
91	RY*(9)C3 s(0.09%)p99.99(99.09%)d9.22(0.82%)	0.000001277	-	2.911002318
92	RY*(10)C3 s(98.27%)p0.01(1.24%)d0.00(0.48%)	0.000000194	-	22.391230999
93	RY*(11)C3 s(1.27%)p56.82(71.93%)d21.18(26.81%)	0.000001748	-	0.805422981
94	RY*(12)C3 s(2.70%)p30.26(81.63%)d5.81(15.68%)	0.000000432	-	2.265466727
95	RY*(13)C3 s(3.11%)p29.54(91.77%)d1.65(5.12%)	0.000002088	-	2.762053601
96	RY*(14)C3 s(3.41%)p1.28(4.38%)d27.04(92.21%)	0.000000451	-	3.247518695
97	RY*(15)C3 s(67.19%)p0.31(20.68%)d0.18(12.13%)	0.000002283	-	0.719919834
98	RY*(16)C3 s(0.96%)p1.76(1.69%)d99.99(97.35%)	0.000001379	-	3.028821919
99	RY*(17)C3 s(2.59%)p1.33(3.44%)d36.26(93.97%)	0.000002944	-	1.606077639
100	RY*(18)C3 s(1.70%)p0.93(1.58%)d56.73(96.71%)	0.000001075	-	2.735969746
101	RY*(19)C3 s(0.34%)p16.66(5.74%)d99.99(93.92%)	0.000003406	-	1.612846992
102	RY*(20)C3 s(0.38%)p14.03(5.39%)d99.99(94.23%)	0.000000865	-	2.684597231
103	RY*(21)C3 s(7.63%)p1.70(12.98%)d10.41(79.39%)	0.000002648	-	2.194663211
104	RY*(22)C3 s(24.37%)p0.81(19.76%)d2.29(55.87%)	0.000003689	-	2.016164523
105	RY*(1)H4 s(98.15%)p0.02(1.85%)	0.001494188	-	0.664084659
106	RY*(2)H4 s(0.11%)p99.99(99.89%)	0.000207104	-	1.810501937
107	RY*(3)H4 s(78.82%)p0.27(21.18%)	0.000108591	-	2.189888885
108	RY*(4)H4 s(18.70%)p4.35(81.30%)	0.000049487	-	2.290367554
109	RY*(5)H4 s(4.27%)p22.41(95.73%)	0.000038416	-	2.667948007
110	RY*(1)H5 s(96.37%)p0.04(3.63%)	0.000744313	-	0.740539354
111	RY*(2)H5 s(0.22%)p99.99(99.78%)	0.000245199	-	1.804307102
112	RY*(3)H5 s(78.52%)p0.27(21.48%)	0.000133375	-	2.163189386
113	RY*(4)H5 s(21.61%)p3.63(78.39%)	0.000055781	-	2.282868780
114	RY*(5)H5 s(3.31%)p29.21(96.69%)	0.000020606	-	2.645539150
115	RY*(1)H6 s(99.22%)p0.01(0.78%)	0.000933386	-	0.904270822
116	RY*(2)H6 s(1.11%)p88.95(98.89%)	0.000190550	-	1.886037675
117	RY*(3)H6 s(91.01%)p0.10(8.99%)	0.000119256	-	2.090362373
118	RY*(4)H6 s(0.99%)p99.99(99.01%)	0.000080320	-	2.375595861
119	RY*(5)H6 s(7.71%)p11.96(92.29%)	0.000048673	-	2.658966179
120	RY*(1)Br7 s(7.25%)p6.66(48.27%)d6.13(44.48%)	0.001498542	-	0.549065967
121	RY*(2)Br7 s(3.71%)p11.01(40.84%)d14.95(55.46%)	0.001404917	-	0.588989538
122	RY*(3)Br7 s(34.25%)p1.14(39.09%)d0.78(26.66%)	0.001270135	-	0.488160170
123	RY*(4)Br7 s(17.44%)p2.72(47.42%)d2.02(35.15%)	0.000228632	-	0.396903737
124	RY*(5)Br7 s(12.67%)p3.56(45.07%)d3.33(42.25%)	0.000043937	-	1.047236822
125	RY*(6)Br7 s(15.51%)p1.35(20.99%)d4.09(63.50%)	0.000033355	-	0.596431865
126	RY*(7)Br7 s(29.73%)p1.85(55.07%)d0.51(15.20%)	0.000005029	-	0.331686362
127	RY*(8)Br7 s(0.76%)p99.99(96.49%)d3.59(2.74%)	0.000005721	-	3.624621765
128	RY*(9)Br7 s(0.06%)p99.99(99.62%)d5.23(0.32%)	0.000000715	-	11.072705582
129	RY*(10)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000003	-	284.636625590
130	RY*(11)Br7 s(7.03%)p4.49(31.56%)d8.74(61.41%)	0.000007839	-	0.964396402
131	RY*(12)Br7 s(99.81%)p0.00(0.04%)d0.00(0.15%)	0.000000997	-	14.400695786
132	RY*(13)Br7 s(0.75%)p99.99(97.04%)d2.97(2.22%)	0.000002455	-	3.266815740
133	RY*(14)Br7 s(0.01%)p1.00(99.96%)d0.00(0.03%)	0.000000420	-	10.979314832
134	RY*(15)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	-	284.633826443
135	RY*(16)Br7 s(99.99%)p0.00(0.01%)d0.00(0.01%)	0.000000059	-	93.635616550
136	RY*(17)Br7 s(1.24%)p77.35(96.18%)d2.07(2.57%)	0.000003079	-	0.263985014
137	RY*(18)Br7 s(0.12%)p99.99(99.34%)d4.32(0.54%)	0.000001467	-	3.496496211
138	RY*(19)Br7 s(0.03%)p99.99(99.90%)d2.56(0.07%)	0.000000231	-	11.085424452
139	RY*(20)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	-	284.636583779
140	RY*(21)Br7 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	967.033066585
141	RY*(22)Br7 s(0.68%)p3.33(2.28%)d99.99(97.04%)	0.000000959	-	1.952210170
142	RY*(23)Br7 s(0.01%)p6.05(0.09%)d99.99(99.90%)	0.000000225	-	6.027872000
143	RY*(24)Br7 s(1.27%)p38.55(49.05%)d39.05(49.68%)	0.000004016	-	0.755876965
144	RY*(25)Br7 s(0.79%)p2.13(1.68%)d99.99(97.53%)	0.000000741	-	1.965908549
145	RY*(26)Br7 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000092	-	6.029620005
146	RY*(27)Br7 s(58.34%)p0.52(30.50%)d0.19(11.16%)	0.000003772	-	0.791401270
147	RY*(28)Br7 s(0.07%)p30.69(2.11%)d99.99(97.83%)	0.000000175	-	1.929053997
148	RY*(29)Br7 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000103	-	6.036737948
149	RY*(30)Br7 s(5.82%)p6.00(34.94%)d10.17(59.23%)	0.000006638	-	0.882482020
150	RY*(31)Br7 s(0.94%)p2.90(2.72%)d99.99(96.34%)	0.000001116	-	1.699575733
151	RY*(32)Br7 s(0.00%)p1.00(0.03%)d99.99(99.96%)	0.000000195	-	6.022431573
152	RY*(33)Br7 s(1.44%)p36.05(51.95%)d32.34(46.61%)	0.000004205	-	0.507512410
153	RY*(34)Br7 s(0.10%)p81.82(8.16%)d99.99(91.74%)	0.000000363	-	1.907386550
154	RY*(35)Br7 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000147	-	6.041382520
155	RY*(1)H8 s(97.02%)p0.03(2.98%)	0.001779289	-	0.679515935
156	RY*(2)H8 s(44.70%)p1.24(55.30%)	0.000212909	-	2.182345710
157	RY*(3)H8 s(34.67%)p1.88(65.33%)	0.000109323	-	2.056092120
158	RY*(4)H8 s(9.71%)p9.29(90.29%)	0.000067592	-	2.143553793
159	RY*(5)H8 s(13.92%)p6.18(86.08%)	0.000050001	-	2.493963839
160	RY*(1)H9 s(95.95%)p0.04(4.05%)	0.001575214	-	0.629246271
161	RY*(2)H9 s(64.84%)p0.54(35.16%)	0.000168662	-	2.182823332
162	RY*(3)H9 s(19.99%)p4.00(80.01%)	0.000106896	-	1.925455278
163	RY*(4)H9 s(15.78%)p5.34(84.22%)	0.000061204	-	2.144299605
164	RY*(5)H9 s(3.46%)p27.86(96.54%)	0.000046142	-	2.618087159

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	133, 134	1.988282850	-	-0.688622489
2	BD(1)C1-Br7	135, 136	1.976040027	-	-0.562625677
3	BD(1)C1-H8	137, 138	1.987032283	-	-0.544815371
4	BD(1)C1-H9	139, 140	1.979970312	-	-0.542809147
5	BD(1)C2-C3	141, 142	1.989408212	-	-0.760929514
6	BD(2)C2-C3	143, 144	1.946583081	-	-0.302903688
7	BD(1)C2-H6	145, 146	1.973660756	-	-0.528341767
8	BD(1)C3-H4	147, 148	1.984013921	-	-0.536616446
9	BD(1)C3-H5	149, 150	1.983572995	-	-0.534620229
10	CR(1)C1	151	1.999078059	-	-10.109602894
11	CR(1)C2	152	1.999139263	-	-10.051150826
12	CR(1)C3	153	1.999159131	-	-10.041086925
13	CR(1)Br7	154	1.999999998	-	-481.607073884
14	CR(2)Br7	155	1.999999924	-	-60.617114726
15	CR(3)Br7	156	1.999873298	-	-11.407607505
16	CR(4)Br7	157	1.999999892	-	-56.063678229
17	CR(5)Br7	158	1.999937416	-	-6.714613853
18	CR(6)Br7	159	1.999999942	-	-56.061737676
19	CR(7)Br7	160	1.999974708	-	-6.709425383
20	CR(8)Br7	161	1.999999974	-	-56.060816502
21	CR(9)Br7	162	1.999989032	-	-6.706960655
22	CR(10)Br7	163	1.999847658	-	-2.616302546
23	CR(11)Br7	164	1.999962930	-	-2.613983883
24	CR(12)Br7	165	1.999979807	-	-2.608884947
25	CR(13)Br7	166	1.999925219	-	-2.616377107
26	CR(14)Br7	167	1.999928099	-	-2.609731529
27	LP(1)Br7	168	1.998113784	-	-0.926407481
28	LP(2)Br7	169	1.985584939	-	-0.292527676
29	LP(3)Br7	170	1.976554385	-	-0.304736611
30	RY*(1)C1	171	0.005440522	-	0.572219524
31	RY*(2)C1	172	0.003103066	-	0.664797770
32	RY*(3)C1	173	0.001653946	-	0.982413397
33	RY*(4)C1	174	0.001508287	-	1.085273128
34	RY*(5)C1	175	0.000761859	-	0.874059599
35	RY*(6)C1	176	0.000478702	-	1.417906194
36	RY*(7)C1	177	0.000255245	-	1.197272061
37	RY*(8)C1	178	0.000080532	-	0.788204334
38	RY*(9)C1	179	0.000033577	-	1.884068586
39	RY*(10)C1	180	0.000036180	-	0.973633882
40	RY*(11)C1	181	0.000004376	-	0.564098975
41	RY*(12)C1	182	0.000001463	-	2.711440325
42	RY*(13)C1	183	0.000007873	-	0.724406979
43	RY*(14)C1	184	0.000002613	-	3.315317731
44	RY*(15)C1	185	0.000000208	-	22.865740984
45	RY*(16)C1	186	0.000000761	-	3.249248999
46	RY*(17)C1	187	0.000000484	-	2.292060126
47	RY*(18)C1	188	0.000000389	-	3.347630673
48	RY*(19)C1	189	0.000003445	-	2.458294308
49	RY*(20)C1	190	0.000002155	-	3.113773926
50	RY*(21)C1	191	0.000001314	-	1.088636096
51	RY*(22)C1	192	0.000002096	-	3.149491775
52	RY*(1)C2	193	0.005208868	-	0.923629867
53	RY*(2)C2	194	0.003751467	-	1.012296844
54	RY*(3)C2	195	0.002652878	-	0.797347305
55	RY*(4)C2	196	0.000607387	-	1.415082833
56	RY*(5)C2	197	0.000391710	-	1.635955711
57	RY*(6)C2	198	0.000330283	-	1.176449558
58	RY*(7)C2	199	0.000161712	-	1.501722545
59	RY*(8)C2	200	0.000064260	-	2.070690792
60	RY*(9)C2	201	0.000066790	-	2.469777873
61	RY*(10)C2	202	0.000001210	-	2.051776621
62	RY*(11)C2	203	0.000004587	-	2.457792530
63	RY*(12)C2	204	0.000002528	-	2.579591120
64	RY*(13)C2	205	0.000000166	-	20.867975193
65	RY*(14)C2	206	0.000000865	-	2.797241849
66	RY*(15)C2	207	0.000001528	-	0.995429562
67	RY*(16)C2	208	0.000000617	-	2.634420897
68	RY*(17)C2	209	0.000000382	-	2.044162809
69	RY*(18)C2	210	0.000000436	-	2.668331388
70	RY*(19)C2	211	0.000004696	-	1.664376484
71	RY*(20)C2	212	0.000001772	-	2.805402064
72	RY*(21)C2	213	0.000001303	-	1.814010669
73	RY*(22)C2	214	0.000003680	-	2.029021237
74	RY*(1)C3	215	0.005541305	-	0.925186320
75	RY*(2)C3	216	0.001794199	-	1.283019491
76	RY*(3)C3	217	0.000381798	-	0.535377538
77	RY*(4)C3	218	0.000322931	-	1.050501397
78	RY*(5)C3	219	0.000175830	-	1.228056337
79	RY*(6)C3	220	0.000077751	-	1.162048238
80	RY*(7)C3	221	0.000051735	-	1.306207836
81	RY*(8)C3	222	0.000006197	-	0.547061791
82	RY*(9)C3	223	0.000001277	-	2.911002318
83	RY*(10)C3	224	0.000000194	-	22.391230999
84	RY*(11)C3	225	0.000001748	-	0.805422981
85	RY*(12)C3	226	0.000000432	-	2.265466727
86	RY*(13)C3	227	0.000002088	-	2.762053601
87	RY*(14)C3	228	0.000000451	-	3.247518695
88	RY*(15)C3	229	0.000002283	-	0.719919834
89	RY*(16)C3	230	0.000001379	-	3.028821919
90	RY*(17)C3	231	0.000002944	-	1.606077639
91	RY*(18)C3	232	0.000001075	-	2.735969746
92	RY*(19)C3	233	0.000003406	-	1.612846992
93	RY*(20)C3	234	0.000000865	-	2.684597231
94	RY*(21)C3	235	0.000002648	-	2.194663211
95	RY*(22)C3	236	0.000003689	-	2.016164523
96	RY*(1)H4	237	0.001494188	-	0.664084659
97	RY*(2)H4	238	0.000207104	-	1.810501937
98	RY*(3)H4	239	0.000108591	-	2.189888885
99	RY*(4)H4	240	0.000049487	-	2.290367554
100	RY*(5)H4	241	0.000038416	-	2.667948007
101	RY*(1)H5	242	0.000744313	-	0.740539354
102	RY*(2)H5	243	0.000245199	-	1.804307102
103	RY*(3)H5	244	0.000133375	-	2.163189386
104	RY*(4)H5	245	0.000055781	-	2.282868780
105	RY*(5)H5	246	0.000020606	-	2.645539150
106	RY*(1)H6	247	0.000933386	-	0.904270822
107	RY*(2)H6	248	0.000190550	-	1.886037675
108	RY*(3)H6	249	0.000119256	-	2.090362373
109	RY*(4)H6	250	0.000080320	-	2.375595861
110	RY*(5)H6	251	0.000048673	-	2.658966179
111	RY*(1)Br7	252	0.001498542	-	0.549065967
112	RY*(2)Br7	253	0.001404917	-	0.588989538
113	RY*(3)Br7	254	0.001270135	-	0.488160170
114	RY*(4)Br7	255	0.000228632	-	0.396903737
115	RY*(5)Br7	256	0.000043937	-	1.047236822
116	RY*(6)Br7	257	0.000033355	-	0.596431865
117	RY*(7)Br7	258	0.000005029	-	0.331686362
118	RY*(8)Br7	259	0.000005721	-	3.624621765
119	RY*(9)Br7	260	0.000000715	-	11.072705582
120	RY*(10)Br7	261	0.000000003	-	284.636625590
121	RY*(11)Br7	262	0.000007839	-	0.964396402
122	RY*(12)Br7	263	0.000000997	-	14.400695786
123	RY*(13)Br7	264	0.000002455	-	3.266815740
124	RY*(14)Br7	265	0.000000420	-	10.979314832
125	RY*(15)Br7	266	0.000000001	-	284.633826443
126	RY*(16)Br7	267	0.000000059	-	93.635616550
127	RY*(17)Br7	268	0.000003079	-	0.263985014
128	RY*(18)Br7	269	0.000001467	-	3.496496211
129	RY*(19)Br7	270	0.000000231	-	11.085424452
130	RY*(20)Br7	271	0.000000001	-	284.636583779
131	RY*(21)Br7	272	0.000000000	-	967.033066585
132	RY*(22)Br7	273	0.000000959	-	1.952210170
133	RY*(23)Br7	274	0.000000225	-	6.027872000
134	RY*(24)Br7	275	0.000004016	-	0.755876965
135	RY*(25)Br7	276	0.000000741	-	1.965908549
136	RY*(26)Br7	277	0.000000092	-	6.029620005
137	RY*(27)Br7	278	0.000003772	-	0.791401270
138	RY*(28)Br7	279	0.000000175	-	1.929053997
139	RY*(29)Br7	280	0.000000103	-	6.036737948
140	RY*(30)Br7	281	0.000006638	-	0.882482020
141	RY*(31)Br7	282	0.000001116	-	1.699575733
142	RY*(32)Br7	283	0.000000195	-	6.022431573
143	RY*(33)Br7	284	0.000004205	-	0.507512410
144	RY*(34)Br7	285	0.000000363	-	1.907386550
145	RY*(35)Br7	286	0.000000147	-	6.041382520
146	RY*(1)H8	287	0.001779289	-	0.679515935
147	RY*(2)H8	288	0.000212909	-	2.182345710
148	RY*(3)H8	289	0.000109323	-	2.056092120
149	RY*(4)H8	290	0.000067592	-	2.143553793
150	RY*(5)H8	291	0.000050001	-	2.493963839
151	RY*(1)H9	292	0.001575214	-	0.629246271
152	RY*(2)H9	293	0.000168662	-	2.182823332
153	RY*(3)H9	294	0.000106896	-	1.925455278
154	RY*(4)H9	295	0.000061204	-	2.144299605
155	RY*(5)H9	296	0.000046142	-	2.618087159
156	BD*(1)C1-C2		0.020247761	-	0.418118515
157	BD*(1)C1-Br7		0.046425243	-	0.031296288
158	BD*(1)C1-H8		0.016118633	-	0.382371195
159	BD*(1)C1-H9		0.018059374	-	0.379896169
160	BD*(1)C2-C3		0.009736000	-	0.620505046
161	BD*(2)C2-C3		0.036510145	-	0.040455279
162	BD*(1)C2-H6		0.020803966	-	0.421590339
163	BD*(1)C3-H4		0.010809547	-	0.411680109
164	BD*(1)C3-H5		0.007486229	-	0.418515972

SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1