WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C₆H₁₃Br
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2808.19068574 Hartree
Dipole Moment	2.2695 Debye
Server	class (148269)
CPU time	47.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.2267910	0.07427775251
b	1.1705477	0.03904526844
c	0.8534188	0.02846698698

Partial Charges

Atom	Symbol	Charge
1	C	-0.113907
2	C	-0.069887
3	H	0.137314
4	C	-0.259065
5	C	-0.458064
6	H	0.141050
7	H	0.147644
8	H	0.156138
9	H	0.129006
10	H	0.160241
11	C	-0.463704
12	H	0.152578
13	H	0.151284
14	H	0.147904
15	C	-0.447172
16	H	0.155317
17	H	0.169984
18	H	0.163687
19	Br	-0.176597
20	H	0.176248

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-482.88573
2	-	2	-	-61.84775
3	-	2	-	-56.36796
4	-	2	-	-56.36444
5	-	2	-	-56.36434
6	-	2	-	-10.24542
7	-	2	-	-10.20095
8	-	2	-	-10.18916
9	-	2	-	-10.18427
10	-	2	-	-10.18015
11	-	2	-	-10.17363
12	-	2	-	-8.5584
13	-	2	-	-6.51143
14	-	2	-	-6.49967
15	-	2	-	-6.49961
16	-	2	-	-2.62715
17	-	2	-	-2.62388
18	-	2	-	-2.62384
19	-	2	-	-2.61446
20	-	2	-	-2.61446
21	-	2	-	-0.83752
22	-	2	-	-0.77232
23	-	2	-	-0.73217
24	-	2	-	-0.70878
25	-	2	-	-0.65181
26	-	2	-	-0.61432
27	-	2	-	-0.54987
28	-	2	-	-0.47176
29	-	2	-	-0.46005
30	-	2	-	-0.44288
31	-	2	-	-0.43731
32	-	2	-	-0.39753
33	-	2	-	-0.3916
34	-	2	-	-0.38756
35	-	2	-	-0.38432
36	-	2	-	-0.36877
37	-	2	-	-0.33954
38	-	2	-	-0.32781
39	-	2	-	-0.32405
40	-	2	-	-0.31682
41	-	2	-	-0.26451
42	-	2	-	-0.26231
43	-	0	-	0.00245
44	-	0	-	0.07896
45	-	0	-	0.10839
46	-	0	-	0.11701
47	-	0	-	0.12593
48	-	0	-	0.14346
49	-	0	-	0.15122
50	-	0	-	0.15985
51	-	0	-	0.16526
52	-	0	-	0.17554
53	-	0	-	0.18373
54	-	0	-	0.18785
55	-	0	-	0.20531
56	-	0	-	0.21102
57	-	0	-	0.22357
58	-	0	-	0.23654
59	-	0	-	0.23814
60	-	0	-	0.2654
61	-	0	-	0.2719
62	-	0	-	0.32479
63	-	0	-	0.42792
64	-	0	-	0.44358
65	-	0	-	0.45539
66	-	0	-	0.4719
67	-	0	-	0.47721
68	-	0	-	0.49207
69	-	0	-	0.51099
70	-	0	-	0.52548
71	-	0	-	0.53613
72	-	0	-	0.5422
73	-	0	-	0.55039
74	-	0	-	0.60357
75	-	0	-	0.6104
76	-	0	-	0.63111
77	-	0	-	0.643
78	-	0	-	0.67916
79	-	0	-	0.68324
80	-	0	-	0.71352
81	-	0	-	0.73954
82	-	0	-	0.78917
83	-	0	-	0.81835
84	-	0	-	0.82318
85	-	0	-	0.82953
86	-	0	-	0.86334
87	-	0	-	0.87251
88	-	0	-	0.88557
89	-	0	-	0.8902
90	-	0	-	0.89323
91	-	0	-	0.91733
92	-	0	-	0.92046
93	-	0	-	0.9303
94	-	0	-	0.94442
95	-	0	-	0.95195
96	-	0	-	0.97816
97	-	0	-	0.9875
98	-	0	-	1.00639
99	-	0	-	1.01924
100	-	0	-	1.03432
101	-	0	-	1.09097
102	-	0	-	1.10289
103	-	0	-	1.30995
104	-	0	-	1.32133
105	-	0	-	1.40456
106	-	0	-	1.45631
107	-	0	-	1.54631
108	-	0	-	1.58684
109	-	0	-	1.61901
110	-	0	-	1.63764
111	-	0	-	1.68407
112	-	0	-	1.71317
113	-	0	-	1.74099
114	-	0	-	1.76844
115	-	0	-	1.84964
116	-	0	-	1.88402
117	-	0	-	1.9121
118	-	0	-	1.95324
119	-	0	-	1.9788
120	-	0	-	1.988
121	-	0	-	2.03303
122	-	0	-	2.08243
123	-	0	-	2.10094
124	-	0	-	2.12858
125	-	0	-	2.14875
126	-	0	-	2.22515
127	-	0	-	2.289
128	-	0	-	2.30528
129	-	0	-	2.32392
130	-	0	-	2.33643
131	-	0	-	2.35315
132	-	0	-	2.40072
133	-	0	-	2.46416
134	-	0	-	2.5432
135	-	0	-	2.61311
136	-	0	-	2.66493
137	-	0	-	2.74153
138	-	0	-	2.76771
139	-	0	-	4.10107
140	-	0	-	4.20856
141	-	0	-	4.2596
142	-	0	-	4.39048
143	-	0	-	4.438
144	-	0	-	4.58864
145	-	0	-	8.6717
146	-	0	-	73.61788
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24857
2	C	-0.27504
3	H	0.25085
4	C	-0.45851
5	C	-0.68403
6	H	0.22133
7	H	0.23806
8	H	0.22893
9	H	0.23226
10	H	0.24878
11	C	-0.67734
12	H	0.23953
13	H	0.23360
14	H	0.22723
15	C	-0.69148
16	H	0.23709
17	H	0.25158
18	H	0.24010
19	Br	-0.07020
20	H	0.25581

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999052826	-	-10.118028144
2	C1 Val(2S)	1.049157619	-	-0.298917382
3	C1 Ryd(3S)	0.001951957	-	1.298037941
4	C1 Ryd(4S)	0.000019853	-	4.238632444
5	C1 Val(2p)	0.962080913	-	-0.144886868
6	C1 Ryd(3p)	0.004087406	-	0.751593743
7	C1 Val(2p)	1.026909722	-	-0.129465610
8	C1 Ryd(3p)	0.004940706	-	0.762596908
9	C1 Val(2p)	1.191664173	-	-0.111961083
10	C1 Ryd(3p)	0.003668104	-	0.745433941
11	C1 Ryd(3d)	0.001268769	-	2.036962914
12	C1 Ryd(3d)	0.000789330	-	2.087672617
13	C1 Ryd(3d)	0.000707981	-	1.924394237
14	C1 Ryd(3d)	0.000880256	-	2.115345203
15	C1 Ryd(3d)	0.001386219	-	2.140323873
16	C2 Cor(1S)	1.999141786	-	-10.058031995
17	C2 Val(2S)	0.973946454	-	-0.227064380
18	C2 Ryd(3S)	0.001047226	-	1.508994239
19	C2 Ryd(4S)	0.000025720	-	4.331376130
20	C2 Val(2p)	1.038856445	-	-0.085380293
21	C2 Ryd(3p)	0.002733556	-	0.741396689
22	C2 Val(2p)	1.067769887	-	-0.081102184
23	C2 Ryd(3p)	0.002976122	-	0.775270107
24	C2 Val(2p)	1.180800596	-	-0.089277825
25	C2 Ryd(3p)	0.004057685	-	0.867425423
26	C2 Ryd(3d)	0.000727061	-	2.162700462
27	C2 Ryd(3d)	0.000783876	-	2.167558242
28	C2 Ryd(3d)	0.000577385	-	1.988541368
29	C2 Ryd(3d)	0.000681429	-	2.193862323
30	C2 Ryd(3d)	0.000914307	-	2.168458827
31	H3 Val(1S)	0.746783199	-	0.095850166
32	H3 Ryd(2S)	0.002366849	-	0.667457103
33	C4 Cor(1S)	1.999320343	-	-10.043657922
34	C4 Val(2S)	1.031094004	-	-0.228660599
35	C4 Ryd(3S)	0.000839986	-	1.419920408
36	C4 Ryd(4S)	0.000021742	-	4.296814813
37	C4 Val(2p)	1.235885569	-	-0.076625925
38	C4 Ryd(3p)	0.004067602	-	0.859571336
39	C4 Val(2p)	1.056027736	-	-0.061037017
40	C4 Ryd(3p)	0.001749174	-	0.647847986
41	C4 Val(2p)	1.123725351	-	-0.070181403
42	C4 Ryd(3p)	0.002264303	-	0.674966397
43	C4 Ryd(3d)	0.000652372	-	2.044831887
44	C4 Ryd(3d)	0.001131500	-	2.177575456
45	C4 Ryd(3d)	0.000564168	-	2.073736716
46	C4 Ryd(3d)	0.000716768	-	2.154068234
47	C4 Ryd(3d)	0.000445379	-	2.111540456
48	C5 Cor(1S)	1.999460522	-	-10.043959266
49	C5 Val(2S)	1.099669002	-	-0.249895278
50	C5 Ryd(3S)	0.000355150	-	1.270405845
51	C5 Ryd(4S)	0.000014775	-	4.230930902
52	C5 Val(2p)	1.234837311	-	-0.074234142
53	C5 Ryd(3p)	0.001145281	-	0.658283093
54	C5 Val(2p)	1.216990337	-	-0.076431494
55	C5 Ryd(3p)	0.002084621	-	0.711758400
56	C5 Val(2p)	1.125258194	-	-0.066775498
57	C5 Ryd(3p)	0.000933819	-	0.571493435
58	C5 Ryd(3d)	0.000471218	-	1.975173770
59	C5 Ryd(3d)	0.001126022	-	2.170605055
60	C5 Ryd(3d)	0.000437062	-	2.028985556
61	C5 Ryd(3d)	0.000772667	-	2.099257218
62	C5 Ryd(3d)	0.000472268	-	2.039104458
63	H6 Val(1S)	0.777753158	-	0.086089229
64	H6 Ryd(2S)	0.000916804	-	0.690546332
65	H7 Val(1S)	0.761189371	-	0.094838757
66	H7 Ryd(2S)	0.000751157	-	0.650987296
67	H8 Val(1S)	0.769857322	-	0.092378773
68	H8 Ryd(2S)	0.001209429	-	0.705021201
69	H9 Val(1S)	0.766314870	-	0.091431768
70	H9 Ryd(2S)	0.001426484	-	0.676045618
71	H10 Val(1S)	0.749556167	-	0.108039444
72	H10 Ryd(2S)	0.001662037	-	0.694605964
73	C11 Cor(1S)	1.999417296	-	-10.052541548
74	C11 Val(2S)	1.096851128	-	-0.259220847
75	C11 Ryd(3S)	0.000504045	-	1.315254828
76	C11 Ryd(4S)	0.000014253	-	4.194398384
77	C11 Val(2p)	1.135805556	-	-0.082049519
78	C11 Ryd(3p)	0.001743654	-	0.628958376
79	C11 Val(2p)	1.200046285	-	-0.084409596
80	C11 Ryd(3p)	0.001989859	-	0.695064754
81	C11 Val(2p)	1.236170891	-	-0.087858412
82	C11 Ryd(3p)	0.001470931	-	0.671082169
83	C11 Ryd(3d)	0.000451186	-	2.062817305
84	C11 Ryd(3d)	0.000793773	-	2.084410232
85	C11 Ryd(3d)	0.000188362	-	1.894595790
86	C11 Ryd(3d)	0.000965072	-	2.116471823
87	C11 Ryd(3d)	0.000932649	-	2.150814364
88	H12 Val(1S)	0.759613294	-	0.085638831
89	H12 Ryd(2S)	0.000852078	-	0.659403867
90	H13 Val(1S)	0.765679686	-	0.084568072
91	H13 Ryd(2S)	0.000723045	-	0.686731709
92	H14 Val(1S)	0.771738013	-	0.077643090
93	H14 Ryd(2S)	0.001028270	-	0.687314783
94	C15 Cor(1S)	1.999355133	-	-10.054254351
95	C15 Val(2S)	1.099731781	-	-0.268474297
96	C15 Ryd(3S)	0.000536062	-	1.265975203
97	C15 Ryd(4S)	0.000017226	-	4.225984336
98	C15 Val(2p)	1.238803118	-	-0.094188553
99	C15 Ryd(3p)	0.002188617	-	0.682433031
100	C15 Val(2p)	1.085256571	-	-0.088033076
101	C15 Ryd(3p)	0.001453671	-	0.548888730
102	C15 Val(2p)	1.258680800	-	-0.094025113
103	C15 Ryd(3p)	0.002199652	-	0.671222492
104	C15 Ryd(3d)	0.000740536	-	2.070128381
105	C15 Ryd(3d)	0.000806454	-	2.084491486
106	C15 Ryd(3d)	0.000407541	-	1.930108217
107	C15 Ryd(3d)	0.000534553	-	2.077666976
108	C15 Ryd(3d)	0.000764068	-	2.105266823
109	H16 Val(1S)	0.761963803	-	0.074782024
110	H16 Ryd(2S)	0.000947571	-	0.690421768
111	H17 Val(1S)	0.747293604	-	0.091724309
112	H17 Ryd(2S)	0.001126598	-	0.645244811
113	H18 Val(1S)	0.758531736	-	0.083314269
114	H18 Ryd(2S)	0.001365822	-	0.656806591
115	Br19 Cor(1S)	2.000000000	-	-476.690626219
116	Br19 Cor(2S)	1.999966901	-	-67.437754478
117	Br19 Cor(3S)	1.999840990	-	-8.837420411
118	Br19 Val(4S)	1.893808813	-	-0.970810524
119	Br19 Ryd(5S)	0.002124902	-	0.453705086
120	Br19 Ryd(6S)	0.000027941	-	1.728289889
121	Br19 Ryd(8S)	0.000000991	-	54.005397627
122	Br19 Ryd(7S)	0.000000197	-	28.068101440
123	Br19 Cor(2p)	1.999987225	-	-56.353083166
124	Br19 Cor(3p)	1.999941074	-	-6.512080873
125	Br19 Val(4p)	1.478639663	-	-0.243386412
126	Br19 Ryd(5p)	0.001914169	-	0.616042887
127	Br19 Cor(2p)	1.999991133	-	-56.351937417
128	Br19 Cor(3p)	1.999964557	-	-6.508731258
129	Br19 Val(4p)	1.745869582	-	-0.258044538
130	Br19 Ryd(5p)	0.001514921	-	0.605220971
131	Br19 Cor(2p)	1.999997201	-	-56.351182438
132	Br19 Cor(3p)	1.999988676	-	-6.506613034
133	Br19 Val(4p)	1.940891109	-	-0.270436342
134	Br19 Ryd(5p)	0.000947044	-	0.563118033
135	Br19 Cor(3d)	1.999854939	-	-2.623110572
136	Br19 Ryd(4d)	0.001793999	-	0.879795055
137	Br19 Cor(3d)	1.999960992	-	-2.621006346
138	Br19 Ryd(4d)	0.000922536	-	0.687118309
139	Br19 Cor(3d)	1.999977483	-	-2.617676018
140	Br19 Ryd(4d)	0.000425531	-	0.612040148
141	Br19 Cor(3d)	1.999958042	-	-2.623233919
142	Br19 Ryd(4d)	0.001158290	-	0.745372355
143	Br19 Cor(3d)	1.999954832	-	-2.618020776
144	Br19 Ryd(4d)	0.000772578	-	0.696221353
145	H20 Val(1S)	0.742109967	-	0.094636131
146	H20 Ryd(2S)	0.002083020	-	0.658510713

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(31.14%)p2.21(68.82%)d0.00(0.04%)	1.027248406	-	-0.138977541
2	BD(1)C2(C1) 2s(25.80%)p2.87(74.15%)d0.00(0.05%)	0.987046651	-	-0.115808253
3	BD(1)C1(C15) 1s(30.19%)p2.31(69.77%)d0.00(0.05%)	1.029924173	-	-0.143510688
4	BD(1)C15(C1) 15s(27.86%)p2.59(72.09%)d0.00(0.05%)	0.973797772	-	-0.110627021
5	BD(1)C1(Br19) 1s(13.45%)p6.42(86.42%)d0.01(0.13%)	0.918441938	-	-0.227746231
6	BD(1)Br19(C1) 19s(11.74%)p7.50(88.04%)d0.02(0.23%)	1.111291580	-	-0.269288834
7	BD(1)C1(H20) 1s(25.33%)p2.94(74.59%)d0.00(0.08%)	1.259288528	-	-0.159662934
8	BD(1)H20(C1) 20s(100.00%)	0.742094622	-	0.097368444
9	BD(1)C2(H3) 2s(22.00%)p3.54(77.93%)d0.00(0.07%)	1.243316727	-	-0.128259898
10	BD(1)H3(C2) 3s(100.00%)	0.746771727	-	0.098151725
11	BD(1)C2(C4) 2s(26.88%)p2.72(73.08%)d0.00(0.04%)	1.025377625	-	-0.109549313
12	BD(1)C4(C2) 4s(27.00%)p2.70(72.95%)d0.00(0.04%)	0.974639463	-	-0.088687933
13	BD(1)C2(C11) 2s(25.32%)p2.95(74.63%)d0.00(0.04%)	1.009234584	-	-0.114282974
14	BD(1)C11(C2) 11s(28.07%)p2.56(71.90%)d0.00(0.04%)	0.981044065	-	-0.103766339
15	BD(1)C4(C5) 4s(26.80%)p2.73(73.16%)d0.00(0.04%)	1.004476909	-	-0.097684660
16	BD(1)C5(C4) 5s(28.08%)p2.56(71.88%)d0.00(0.04%)	0.996841888	-	-0.091597061
17	BD(1)C4(H9) 4s(22.77%)p3.39(77.16%)d0.00(0.07%)	1.226709739	-	-0.116465872
18	BD(1)H9(C4) 9s(100.00%)	0.766312092	-	0.092542087
19	BD(1)C4(H10) 4s(23.40%)p3.27(76.53%)d0.00(0.07%)	1.245280807	-	-0.117170630
20	BD(1)H10(C4) 10s(100.00%)	0.749549938	-	0.109746269
21	BD(1)C5(H6) 5s(23.94%)p3.17(75.99%)d0.00(0.06%)	1.221905733	-	-0.120606923
22	BD(1)H6(C5) 6s(100.00%)	0.777752531	-	0.086608633
23	BD(1)C5(H7) 5s(23.94%)p3.18(76.00%)d0.00(0.06%)	1.232430090	-	-0.119380661
24	BD(1)H7(C5) 7s(100.00%)	0.761189337	-	0.094961292
25	BD(1)C5(H8) 5s(24.01%)p3.16(75.92%)d0.00(0.06%)	1.229364262	-	-0.120464859
26	BD(1)H8(C5) 8s(100.00%)	0.769855880	-	0.093176754
27	BD(1)C11(H12) 11s(23.77%)p3.20(76.16%)d0.00(0.06%)	1.233721619	-	-0.130752243
28	BD(1)H12(C11) 12s(100.00%)	0.759612948	-	0.086031139
29	BD(1)C11(H13) 11s(24.29%)p3.11(75.65%)d0.00(0.06%)	1.230482706	-	-0.131379431
30	BD(1)H13(C11) 13s(100.00%)	0.765679635	-	0.084719375
31	BD(1)C11(H14) 11s(23.82%)p3.20(76.12%)d0.00(0.06%)	1.227574284	-	-0.134010444
32	BD(1)H14(C11) 14s(100.00%)	0.771736841	-	0.078358030
33	BD(1)C15(H16) 15s(23.88%)p3.19(76.06%)d0.00(0.06%)	1.226477837	-	-0.139148572
34	BD(1)H16(C15) 16s(100.00%)	0.761962460	-	0.075551860
35	BD(1)C15(H17) 15s(24.33%)p3.11(75.61%)d0.00(0.06%)	1.246699686	-	-0.137944704
36	BD(1)H17(C15) 17s(100.00%)	0.747292938	-	0.092276870
37	BD(1)C15(H18) 15s(23.91%)p3.18(76.02%)d0.00(0.06%)	1.239771817	-	-0.139442427
38	BD(1)H18(C15) 18s(100.00%)	0.758529544	-	0.084304290
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999054083	-	-10.117855107
40	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999141722	-	-10.058049691
41	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999320051	-	-10.043502519
42	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999460556	-	-10.043775870
43	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999417440	-	-10.052230218
44	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999355991	-	-10.054213910
45	CR(1)Br19 s(100.00%)	2.000000000	-	-476.690626032
46	CR(2)Br19 s(100.00%)	1.999966771	-	-67.437917156
47	CR(3)Br19 s(100.00%)p0.00(0.00%)	1.999840855	-	-8.837406736
48	CR(4)Br19 s(0.00%)p1.00(100.00%)	1.999987219	-	-56.353080541
49	CR(5)Br19 s(0.00%)p1.00(100.00%)	1.999940974	-	-6.512038802
50	CR(6)Br19 s(0.00%)p1.00(100.00%)	1.999991127	-	-56.351932563
51	CR(7)Br19 s(0.00%)p1.00(100.00%)	1.999964565	-	-6.508709953
52	CR(8)Br19 s(0.00%)p1.00(100.00%)	1.999997200	-	-56.351179630
53	CR(9)Br19 s(0.00%)p1.00(100.00%)	1.999988651	-	-6.506626454
54	CR(10)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999855207	-	-2.623110730
55	CR(11)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999961227	-	-2.621006548
56	CR(12)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999977496	-	-2.617676106
57	CR(13)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999958009	-	-2.623234120
58	CR(14)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999954640	-	-2.618020773
59	LP(1)Br19 s(87.81%)p0.14(12.19%)d0.00(0.00%)	1.996426751	-	-0.915450772
60	LP(2)Br19 s(0.43%)p99.99(99.55%)d0.03(0.01%)	1.983224578	-	-0.276311722
61	LP(3)Br19 s(0.16%)p99.99(99.83%)d0.07(0.01%)	1.976055303	-	-0.272249466
62	RY*(1)C1 s(0.48%)p99.99(94.53%)d10.41(4.99%)	0.004835139	-	0.809742788
63	RY*(2)C1 s(0.09%)p99.99(88.74%)d99.99(11.17%)	0.004013421	-	0.962012776
64	RY*(3)C1 s(0.22%)p99.99(90.46%)d42.16(9.32%)	0.003544263	-	0.812818615
65	RY*(4)C1 s(69.14%)p0.01(0.76%)d0.44(30.09%)	0.000930720	-	1.566442818
66	RY*(5)C1 s(0.15%)p26.80(3.89%)d99.99(95.96%)	0.000448140	-	1.962863509
67	RY*(6)C1 s(13.78%)p0.29(3.94%)d5.97(82.29%)	0.000346534	-	2.005989946
68	RY*(7)C1 s(5.13%)p0.95(4.85%)d17.56(90.03%)	0.000249694	-	2.028885565
69	RY*(8)C1 s(11.04%)p0.33(3.63%)d7.73(85.33%)	0.000187105	-	1.948593016
70	RY*(9)C1 s(6.86%)p1.25(8.57%)d12.32(84.57%)	0.000049055	-	1.944462363
71	RY*(10)C1 s(93.01%)p0.01(1.03%)d0.06(5.95%)	0.000004632	-	4.043675841
72	RY*(1)C2 s(2.81%)p31.98(89.91%)d2.59(7.27%)	0.004684696	-	1.104729020
73	RY*(2)C2 s(1.61%)p59.57(95.89%)d1.55(2.50%)	0.002903816	-	0.814902885
74	RY*(3)C2 s(0.04%)p99.99(92.12%)d99.99(7.84%)	0.001652238	-	0.869470033
75	RY*(4)C2 s(72.61%)p0.05(3.48%)d0.33(23.90%)	0.000636774	-	1.636700016
76	RY*(5)C2 s(4.27%)p0.35(1.50%)d22.09(94.23%)	0.000428772	-	2.076425864
77	RY*(6)C2 s(15.83%)p0.10(1.62%)d5.22(82.55%)	0.000260130	-	1.883034928
78	RY*(7)C2 s(2.74%)p0.69(1.88%)d34.85(95.38%)	0.000191800	-	2.176820621
79	RY*(8)C2 s(0.69%)p10.51(7.22%)d99.99(92.09%)	0.000108867	-	2.010563585
80	RY*(9)C2 s(17.49%)p0.32(5.60%)d4.40(76.91%)	0.000042793	-	2.495703408
81	RY*(10)C2 s(81.91%)p0.01(0.97%)d0.21(17.11%)	0.000012340	-	3.822326901
82	RY*(1)H3 s(100.00%)	0.002378321	-	0.665155544
83	RY*(1)C4 s(0.04%)p99.99(93.68%)d99.99(6.28%)	0.004006765	-	1.033309170
84	RY*(2)C4 s(0.56%)p99.99(87.31%)d21.64(12.13%)	0.001967857	-	0.868965628
85	RY*(3)C4 s(0.85%)p99.99(88.94%)d12.09(10.21%)	0.001011985	-	0.803542167
86	RY*(4)C4 s(82.06%)p0.05(3.99%)d0.17(13.95%)	0.000628969	-	1.516777141
87	RY*(5)C4 s(0.09%)p2.45(0.23%)d99.99(99.68%)	0.000255143	-	1.923942851
88	RY*(6)C4 s(1.79%)p3.08(5.50%)d51.90(92.72%)	0.000118575	-	2.152872190
89	RY*(7)C4 s(16.06%)p0.44(7.12%)d4.78(76.82%)	0.000055893	-	2.220575470
90	RY*(8)C4 s(26.18%)p0.20(5.30%)d2.62(68.51%)	0.000022073	-	2.529694744
91	RY*(9)C4 s(72.34%)p0.05(3.69%)d0.33(23.97%)	0.000003864	-	3.358759518
92	RY*(10)C4 s(0.05%)p82.38(4.43%)d99.99(95.52%)	0.000007903	-	2.035783560
93	RY*(1)C5 s(4.84%)p17.81(86.19%)d1.85(8.97%)	0.002008439	-	0.903327109
94	RY*(2)C5 s(0.21%)p99.99(77.62%)d99.99(22.17%)	0.001394726	-	1.004287587
95	RY*(3)C5 s(8.41%)p9.99(83.98%)d0.91(7.61%)	0.000376949	-	0.729072042
96	RY*(4)C5 s(63.60%)p0.21(13.38%)d0.36(23.02%)	0.000182415	-	1.500857192
97	RY*(5)C5 s(18.41%)p0.60(11.12%)d3.83(70.47%)	0.000042019	-	1.769043897
98	RY*(6)C5 s(0.05%)p23.43(1.16%)d99.99(98.79%)	0.000003355	-	1.888957117
99	RY*(7)C5 s(0.38%)p57.42(21.65%)d99.99(77.98%)	0.000009304	-	1.796279978
100	RY*(8)C5 s(98.64%)p0.01(1.04%)d0.00(0.32%)	0.000002322	-	4.070125115
101	RY*(9)C5 s(0.97%)p0.64(0.62%)d99.99(98.41%)	0.000003202	-	2.029349468
102	RY*(10)C5 s(4.53%)p0.76(3.45%)d20.33(92.02%)	0.000002990	-	2.049227926
103	RY*(1)H6 s(100.00%)	0.000917430	-	0.690026928
104	RY*(1)H7 s(100.00%)	0.000751191	-	0.650864761
105	RY*(1)H8 s(100.00%)	0.001210871	-	0.704223220
106	RY*(1)H9 s(100.00%)	0.001429262	-	0.674935299
107	RY*(1)H10 s(100.00%)	0.001668265	-	0.692899139
108	RY*(1)C11 s(0.08%)p99.99(89.52%)d99.99(10.40%)	0.002335595	-	0.905996391
109	RY*(2)C11 s(9.27%)p8.56(79.33%)d1.23(11.40%)	0.001949581	-	0.946934963
110	RY*(3)C11 s(41.49%)p1.08(44.91%)d0.33(13.60%)	0.000574551	-	1.094148768
111	RY*(4)C11 s(41.45%)p1.31(54.30%)d0.10(4.24%)	0.000155829	-	1.067922662
112	RY*(5)C11 s(1.90%)p5.29(10.04%)d46.41(88.06%)	0.000044739	-	1.852682478
113	RY*(6)C11 s(0.46%)p2.10(0.97%)d99.99(98.57%)	0.000017210	-	2.099380398
114	RY*(7)C11 s(5.58%)p2.18(12.19%)d14.73(82.23%)	0.000008615	-	1.816184249
115	RY*(8)C11 s(0.19%)p4.10(0.79%)d99.99(99.02%)	0.000007877	-	1.980361438
116	RY*(9)C11 s(97.36%)p0.02(1.65%)d0.01(0.99%)	0.000001457	-	4.029366147
117	RY*(10)C11 s(2.27%)p2.85(6.47%)d40.22(91.26%)	0.000009372	-	2.006949285
118	RY*(1)H12 s(100.00%)	0.000852423	-	0.659011560
119	RY*(1)H13 s(100.00%)	0.000723097	-	0.686580406
120	RY*(1)H14 s(100.00%)	0.001029441	-	0.686599843
121	RY*(1)C15 s(1.14%)p79.45(90.39%)d7.45(8.47%)	0.002395429	-	0.856347996
122	RY*(2)C15 s(0.30%)p99.99(94.33%)d17.90(5.37%)	0.002069453	-	0.751560898
123	RY*(3)C15 s(48.08%)p0.94(45.43%)d0.13(6.49%)	0.000490243	-	1.015851891
124	RY*(4)C15 s(17.95%)p2.46(44.11%)d2.11(37.94%)	0.000257453	-	1.314921346
125	RY*(5)C15 s(32.66%)p0.37(12.04%)d1.69(55.30%)	0.000110204	-	1.893328060
126	RY*(6)C15 s(2.99%)p2.49(7.45%)d29.98(89.56%)	0.000014884	-	1.789455845
127	RY*(7)C15 s(1.32%)p1.80(2.38%)d72.87(96.30%)	0.000010829	-	1.978487329
128	RY*(8)C15 s(0.09%)p13.73(1.22%)d99.99(98.69%)	0.000011671	-	2.069669289
129	RY*(9)C15 s(1.89%)p0.37(0.69%)d51.58(97.42%)	0.000011351	-	2.096823404
130	RY*(10)C15 s(93.60%)p0.02(2.18%)d0.05(4.22%)	0.000001163	-	3.878120856
131	RY*(1)H16 s(100.00%)	0.000948915	-	0.689651931
132	RY*(1)H17 s(100.00%)	0.001127264	-	0.644692249
133	RY*(1)H18 s(100.00%)	0.001368014	-	0.655816570
134	RY*(1)Br19 s(4.46%)p8.14(36.35%)d13.26(59.19%)	0.001456259	-	0.588334754
135	RY*(2)Br19 s(0.02%)p99.99(35.86%)d99.99(64.13%)	0.001280801	-	0.573654744
136	RY*(3)Br19 s(24.51%)p2.24(54.93%)d0.84(20.56%)	0.000722752	-	0.573996494
137	RY*(4)Br19 s(0.44%)p11.54(5.07%)d99.99(94.49%)	0.000164751	-	0.638279545
138	RY*(5)Br19 s(8.15%)p2.24(18.28%)d9.02(73.57%)	0.000087115	-	0.785107432
139	RY*(6)Br19 s(5.99%)p2.13(12.74%)d13.58(81.27%)	0.000053097	-	0.713762219
140	RY*(7)Br19 s(62.37%)p0.23(14.49%)d0.37(23.14%)	0.000023971	-	0.838533277
141	RY*(8)Br19 s(2.78%)p20.87(58.09%)d14.06(39.13%)	0.000010845	-	0.773949573
142	RY*(9)Br19 s(99.54%)p0.00(0.11%)d0.00(0.34%)	0.000000453	-	53.636969225
143	RY*(10)Br19 s(2.78%)p21.49(59.63%)d13.55(37.59%)	0.000005212	-	0.773466245
144	RY*(11)Br19 s(88.84%)p0.05(4.85%)d0.07(6.31%)	0.000008734	-	1.716857536
145	RY*(12)Br19 s(99.98%)p0.00(0.00%)d0.00(0.01%)	0.000000166	-	28.038224306
146	RY*(1)H20 s(100.00%)	0.002098365	-	0.655778399

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.981411676	-	-0.617896657
2	BD(1)C1-C15	3, 4	1.990132411	-	-0.628905630
3	BD(1)C1-Br19	5, 6	1.982745033	-	-0.545510983
4	BD(1)C1-H20	7, 8	1.981101592	-	-0.524153049
5	BD(1)C2-H3	9, 10	1.971612740	-	-0.482462384
6	BD(1)C2-C4	11, 12	1.978716085	-	-0.579075912
7	BD(1)C2-C11	13, 14	1.972740988	-	-0.584702689
8	BD(1)C4-C5	15, 16	1.991854078	-	-0.581871694
9	BD(1)C4-H9	17, 18	1.980615434	-	-0.479749102
10	BD(1)C4-H10	19, 20	1.980450486	-	-0.477874485
11	BD(1)C5-H6	21, 22	1.991585309	-	-0.489885029
12	BD(1)C5-H7	23, 24	1.988736243	-	-0.485709728
13	BD(1)C5-H8	25, 26	1.990546650	-	-0.487390282
14	BD(1)C11-H12	27, 28	1.987614431	-	-0.496177642
15	BD(1)C11-H13	29, 30	1.990586833	-	-0.500534879
16	BD(1)C11-H14	31, 32	1.991057237	-	-0.499513402
17	BD(1)C15-H16	33, 34	1.977242559	-	-0.504587247
18	BD(1)C15-H17	35, 36	1.988525526	-	-0.501467788
19	BD(1)C15-H18	37, 38	1.990016695	-	-0.501390866
20	CR(1)C1	39	1.999054083	-	-10.117855107
21	CR(1)C2	40	1.999141722	-	-10.058049691
22	CR(1)C4	41	1.999320051	-	-10.043502519
23	CR(1)C5	42	1.999460556	-	-10.043775870
24	CR(1)C11	43	1.999417440	-	-10.052230218
25	CR(1)C15	44	1.999355991	-	-10.054213910
26	CR(1)Br19	45	2.000000000	-	-476.690626032
27	CR(2)Br19	46	1.999966771	-	-67.437917156
28	CR(3)Br19	47	1.999840855	-	-8.837406736
29	CR(4)Br19	48	1.999987219	-	-56.353080541
30	CR(5)Br19	49	1.999940974	-	-6.512038802
31	CR(6)Br19	50	1.999991127	-	-56.351932563
32	CR(7)Br19	51	1.999964565	-	-6.508709953
33	CR(8)Br19	52	1.999997200	-	-56.351179630
34	CR(9)Br19	53	1.999988651	-	-6.506626454
35	CR(10)Br19	54	1.999855207	-	-2.623110730
36	CR(11)Br19	55	1.999961227	-	-2.621006548
37	CR(12)Br19	56	1.999977496	-	-2.617676106
38	CR(13)Br19	57	1.999958009	-	-2.623234120
39	CR(14)Br19	58	1.999954640	-	-2.618020773
40	LP(1)Br19	59	1.996426751	-	-0.915450772
41	LP(2)Br19	60	1.983224578	-	-0.276311722
42	LP(3)Br19	61	1.976055303	-	-0.272249466
43	RY*(1)C1	62	0.004835139	-	0.809742788
44	RY*(2)C1	63	0.004013421	-	0.962012776
45	RY*(3)C1	64	0.003544263	-	0.812818615
46	RY*(4)C1	65	0.000930720	-	1.566442818
47	RY*(5)C1	66	0.000448140	-	1.962863509
48	RY*(6)C1	67	0.000346534	-	2.005989946
49	RY*(7)C1	68	0.000249694	-	2.028885565
50	RY*(8)C1	69	0.000187105	-	1.948593016
51	RY*(9)C1	70	0.000049055	-	1.944462363
52	RY*(10)C1	71	0.000004632	-	4.043675841
53	RY*(1)C2	72	0.004684696	-	1.104729020
54	RY*(2)C2	73	0.002903816	-	0.814902885
55	RY*(3)C2	74	0.001652238	-	0.869470033
56	RY*(4)C2	75	0.000636774	-	1.636700016
57	RY*(5)C2	76	0.000428772	-	2.076425864
58	RY*(6)C2	77	0.000260130	-	1.883034928
59	RY*(7)C2	78	0.000191800	-	2.176820621
60	RY*(8)C2	79	0.000108867	-	2.010563585
61	RY*(9)C2	80	0.000042793	-	2.495703408
62	RY*(10)C2	81	0.000012340	-	3.822326901
63	RY*(1)H3	82	0.002378321	-	0.665155544
64	RY*(1)C4	83	0.004006765	-	1.033309170
65	RY*(2)C4	84	0.001967857	-	0.868965628
66	RY*(3)C4	85	0.001011985	-	0.803542167
67	RY*(4)C4	86	0.000628969	-	1.516777141
68	RY*(5)C4	87	0.000255143	-	1.923942851
69	RY*(6)C4	88	0.000118575	-	2.152872190
70	RY*(7)C4	89	0.000055893	-	2.220575470
71	RY*(8)C4	90	0.000022073	-	2.529694744
72	RY*(9)C4	91	0.000003864	-	3.358759518
73	RY*(10)C4	92	0.000007903	-	2.035783560
74	RY*(1)C5	93	0.002008439	-	0.903327109
75	RY*(2)C5	94	0.001394726	-	1.004287587
76	RY*(3)C5	95	0.000376949	-	0.729072042
77	RY*(4)C5	96	0.000182415	-	1.500857192
78	RY*(5)C5	97	0.000042019	-	1.769043897
79	RY*(6)C5	98	0.000003355	-	1.888957117
80	RY*(7)C5	99	0.000009304	-	1.796279978
81	RY*(8)C5	100	0.000002322	-	4.070125115
82	RY*(9)C5	101	0.000003202	-	2.029349468
83	RY*(10)C5	102	0.000002990	-	2.049227926
84	RY*(1)H6	103	0.000917430	-	0.690026928
85	RY*(1)H7	104	0.000751191	-	0.650864761
86	RY*(1)H8	105	0.001210871	-	0.704223220
87	RY*(1)H9	106	0.001429262	-	0.674935299
88	RY*(1)H10	107	0.001668265	-	0.692899139
89	RY*(1)C11	108	0.002335595	-	0.905996391
90	RY*(2)C11	109	0.001949581	-	0.946934963
91	RY*(3)C11	110	0.000574551	-	1.094148768
92	RY*(4)C11	111	0.000155829	-	1.067922662
93	RY*(5)C11	112	0.000044739	-	1.852682478
94	RY*(6)C11	113	0.000017210	-	2.099380398
95	RY*(7)C11	114	0.000008615	-	1.816184249
96	RY*(8)C11	115	0.000007877	-	1.980361438
97	RY*(9)C11	116	0.000001457	-	4.029366147
98	RY*(10)C11	117	0.000009372	-	2.006949285
99	RY*(1)H12	118	0.000852423	-	0.659011560
100	RY*(1)H13	119	0.000723097	-	0.686580406
101	RY*(1)H14	120	0.001029441	-	0.686599843
102	RY*(1)C15	121	0.002395429	-	0.856347996
103	RY*(2)C15	122	0.002069453	-	0.751560898
104	RY*(3)C15	123	0.000490243	-	1.015851891
105	RY*(4)C15	124	0.000257453	-	1.314921346
106	RY*(5)C15	125	0.000110204	-	1.893328060
107	RY*(6)C15	126	0.000014884	-	1.789455845
108	RY*(7)C15	127	0.000010829	-	1.978487329
109	RY*(8)C15	128	0.000011671	-	2.069669289
110	RY*(9)C15	129	0.000011351	-	2.096823404
111	RY*(10)C15	130	0.000001163	-	3.878120856
112	RY*(1)H16	131	0.000948915	-	0.689651931
113	RY*(1)H17	132	0.001127264	-	0.644692249
114	RY*(1)H18	133	0.001368014	-	0.655816570
115	RY*(1)Br19	134	0.001456259	-	0.588334754
116	RY*(2)Br19	135	0.001280801	-	0.573654744
117	RY*(3)Br19	136	0.000722752	-	0.573996494
118	RY*(4)Br19	137	0.000164751	-	0.638279545
119	RY*(5)Br19	138	0.000087115	-	0.785107432
120	RY*(6)Br19	139	0.000053097	-	0.713762219
121	RY*(7)Br19	140	0.000023971	-	0.838533277
122	RY*(8)Br19	141	0.000010845	-	0.773949573
123	RY*(9)Br19	142	0.000000453	-	53.636969225
124	RY*(10)Br19	143	0.000005212	-	0.773466245
125	RY*(11)Br19	144	0.000008734	-	1.716857536
126	RY*(12)Br19	145	0.000000166	-	28.038224306
127	RY*(1)H20	146	0.002098365	-	0.655778399
128	BD*(1)C1-C2		0.032883380	-	0.363110864
129	BD*(1)C1-C15		0.013589534	-	0.374767922
130	BD*(1)C1-Br19		0.046988486	-	0.048475919
131	BD*(1)C1-H20		0.020281557	-	0.461858560
132	BD*(1)C2-H3		0.018475715	-	0.452354211
133	BD*(1)C2-C4		0.021301003	-	0.380838667
134	BD*(1)C2-C11		0.017537660	-	0.366653376
135	BD*(1)C4-C5		0.009464718	-	0.392589973
136	BD*(1)C4-H9		0.012406397	-	0.455825316
137	BD*(1)C4-H10		0.014380259	-	0.470450123
138	BD*(1)C5-H6		0.008072954	-	0.455886738
139	BD*(1)C5-H7		0.004883184	-	0.461290358
140	BD*(1)C5-H8		0.008673492	-	0.460102176
141	BD*(1)C11-H12		0.005720136	-	0.451456538
142	BD*(1)C11-H13		0.005575507	-	0.453874824
143	BD*(1)C11-H14		0.008253889	-	0.443860988
144	BD*(1)C15-H16		0.011197738	-	0.440990536
145	BD*(1)C15-H17		0.005467098	-	0.455799953
146	BD*(1)C15-H18		0.008284666	-	0.446252730

Quote

THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874