WebMO Job Summary

199582: C2H4ClBr anti 1-bromo-2-chloroethane, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C2H4BrCl
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -3113.02243072 Hartree
Dipole Moment 0.0604 Debye
Server class (200636)
CPU time 30.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 28.7050998 0.95749906424
b 0.9619788 0.03208815880
c 0.9418820 0.03141780171

Partial Charges

Atom Symbol Charge
1 C -0.254662  
2 C -0.331362  
3 Cl -0.003174  
4 H 0.162163  
5 H 0.162163  
6 Br -0.058841  
7 H 0.161856  
8 H 0.161856  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.82182
2 - 2 - -101.55577
3 - 2 - -62.4762
4 - 2 - -56.29604
5 - 2 - -56.29209
6 - 2 - -56.292
7 - 2 - -10.25401
8 - 2 - -10.24957
9 - 2 - -9.46969
10 - 2 - -8.69485
11 - 2 - -7.23424
12 - 2 - -7.22463
13 - 2 - -7.22435
14 - 2 - -6.52602
15 - 2 - -6.51337
16 - 2 - -6.51306
17 - 2 - -2.63621
18 - 2 - -2.63269
19 - 2 - -2.63243
20 - 2 - -2.62239
21 - 2 - -2.62238
22 - 2 - -0.88161
23 - 2 - -0.81927
24 - 2 - -0.72795
25 - 2 - -0.63947
26 - 2 - -0.51461
27 - 2 - -0.45578
28 - 2 - -0.4541
29 - 2 - -0.42126
30 - 2 - -0.38219
31 - 2 - -0.31993
32 - 2 - -0.31606
33 - 2 - -0.29752
34 - 2 - -0.29526
35 - 0 - -0.04287
36 - 0 - -0.01328
37 - 0 - 0.01242
38 - 0 - 0.02019
39 - 0 - 0.02914
40 - 0 - 0.03596
41 - 0 - 0.05479
42 - 0 - 0.06428
43 - 0 - 0.06782
44 - 0 - 0.06897
45 - 0 - 0.073
46 - 0 - 0.09174
47 - 0 - 0.1001
48 - 0 - 0.10402
49 - 0 - 0.11359
50 - 0 - 0.13821
51 - 0 - 0.15077
52 - 0 - 0.15409
53 - 0 - 0.1757
54 - 0 - 0.18904
55 - 0 - 0.20538
56 - 0 - 0.21572
57 - 0 - 0.26719
58 - 0 - 0.31087
59 - 0 - 0.32578
60 - 0 - 0.33192
61 - 0 - 0.3447
62 - 0 - 0.36146
63 - 0 - 0.36524
64 - 0 - 0.39061
65 - 0 - 0.39937
66 - 0 - 0.40108
67 - 0 - 0.42177
68 - 0 - 0.42847
69 - 0 - 0.43878
70 - 0 - 0.44979
71 - 0 - 0.46029
72 - 0 - 0.48324
73 - 0 - 0.4993
74 - 0 - 0.50699
75 - 0 - 0.5212
76 - 0 - 0.5669
77 - 0 - 0.57673
78 - 0 - 0.60006
79 - 0 - 0.63278
80 - 0 - 0.66333
81 - 0 - 0.68286
82 - 0 - 0.73175
83 - 0 - 0.74669
84 - 0 - 0.75301
85 - 0 - 0.82867
86 - 0 - 0.84355
87 - 0 - 0.87626
88 - 0 - 0.8788
89 - 0 - 0.95217
90 - 0 - 1.03633
91 - 0 - 1.04999
92 - 0 - 1.13048
93 - 0 - 1.15056
94 - 0 - 1.21323
95 - 0 - 1.22581
96 - 0 - 1.25677
97 - 0 - 1.33696
98 - 0 - 1.59699
99 - 0 - 1.61731
100 - 0 - 1.74963
101 - 0 - 1.78802
102 - 0 - 1.78849
103 - 0 - 1.82207
104 - 0 - 1.83581
105 - 0 - 1.92876
106 - 0 - 1.92996
107 - 0 - 1.9476
108 - 0 - 1.96799
109 - 0 - 2.01787
110 - 0 - 2.11255
111 - 0 - 2.11562
112 - 0 - 2.14763
113 - 0 - 2.17858
114 - 0 - 2.21421
115 - 0 - 2.24007
116 - 0 - 2.29072
117 - 0 - 2.33118
118 - 0 - 2.33994
119 - 0 - 2.37012
120 - 0 - 2.38847
121 - 0 - 2.40515
122 - 0 - 2.4341
123 - 0 - 2.50666
124 - 0 - 2.52786
125 - 0 - 2.62904
126 - 0 - 2.66038
127 - 0 - 2.7367
128 - 0 - 2.77415
129 - 0 - 2.78419
130 - 0 - 2.98213
131 - 0 - 3.08399
132 - 0 - 3.1761
133 - 0 - 3.20648
134 - 0 - 3.21952
135 - 0 - 3.35698
136 - 0 - 3.38867
137 - 0 - 3.40968
138 - 0 - 3.42863
139 - 0 - 3.48106
140 - 0 - 3.51455
141 - 0 - 3.67281
142 - 0 - 3.80909
143 - 0 - 4.16024
144 - 0 - 4.16975
145 - 0 - 4.38227
146 - 0 - 6.18889
147 - 0 - 6.20392
148 - 0 - 6.25211
149 - 0 - 6.28286
150 - 0 - 6.32686
151 - 0 - 6.76504
152 - 0 - 7.55247
153 - 0 - 7.56805
154 - 0 - 7.7048
155 - 0 - 9.75654
156 - 0 - 23.80488
157 - 0 - 23.84108
158 - 0 - 25.88216
159 - 0 - 25.92863
160 - 0 - 26.91571
161 - 0 - 47.98269
162 - 0 - 215.74994
163 - 0 - 289.76074
164 - 0 - 289.77644
165 - 0 - 289.94929
166 - 0 - 1020.7904
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.42775  
2 C -0.36680  
3 Cl -0.06813  
4 H 0.21607  
5 H 0.21607  
6 Br -0.00955  
7 H 0.22004  
8 H 0.22004  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999083919 - -10.121833564
2 C1 Val(2S) 1.125156462 - -0.361567432
3 C1 Ryd(3S) 0.003029869 - 0.440729253
4 C1 Ryd(4S) 0.001093921 - 0.801714225
5 C1 Ryd(5S) 0.000004839 - 23.445793651
6 C1 Val(2p) 0.957792634 - -0.187007581
7 C1 Ryd(4p) 0.003728829 - 0.540002649
8 C1 Ryd(3p) 0.000887924 - 0.529834819
9 C1 Ryd(5p) 0.000125491 - 2.765871819
10 C1 Val(2p) 1.082039314 - -0.168979746
11 C1 Ryd(3p) 0.002291685 - 0.508079096
12 C1 Ryd(4p) 0.000510760 - 0.552225089
13 C1 Ryd(5p) 0.000082751 - 2.730150431
14 C1 Val(2p) 1.237301274 - -0.144668398
15 C1 Ryd(3p) 0.002346010 - 0.510696630
16 C1 Ryd(4p) 0.000519338 - 0.581238295
17 C1 Ryd(5p) 0.000144759 - 2.807810670
18 C1 Ryd(3d) 0.003529583 - 1.252456810
19 C1 Ryd(4d) 0.000093712 - 3.409094150
20 C1 Ryd(3d) 0.000962981 - 0.962590794
21 C1 Ryd(4d) 0.000147121 - 3.122916358
22 C1 Ryd(3d) 0.002425601 - 1.233224922
23 C1 Ryd(4d) 0.000137312 - 3.473625865
24 C1 Ryd(3d) 0.001253525 - 1.045696655
25 C1 Ryd(4d) 0.000146048 - 3.237706955
26 C1 Ryd(3d) 0.002804289 - 1.164933676
27 C1 Ryd(4d) 0.000114656 - 3.345476180
28 C2 Cor(1S) 1.999047822 - -10.126314952
29 C2 Val(2S) 1.106958011 - -0.352233868
30 C2 Ryd(3S) 0.003340031 - 0.505469767
31 C2 Ryd(4S) 0.000592273 - 0.691071238
32 C2 Ryd(5S) 0.000005249 - 23.431889824
33 C2 Val(2p) 0.930679169 - -0.179489261
34 C2 Ryd(3p) 0.004108467 - 0.493139515
35 C2 Ryd(4p) 0.000637047 - 0.828154901
36 C2 Ryd(5p) 0.000206476 - 2.556199806
37 C2 Val(2p) 1.066125715 - -0.166889161
38 C2 Ryd(3p) 0.001593682 - 0.449062955
39 C2 Ryd(4p) 0.000644143 - 0.806337546
40 C2 Ryd(5p) 0.000119205 - 2.517835399
41 C2 Val(2p) 1.236886176 - -0.147232327
42 C2 Ryd(3p) 0.003010804 - 0.489784512
43 C2 Ryd(4p) 0.000411795 - 0.871766693
44 C2 Ryd(5p) 0.000232089 - 2.550711042
45 C2 Ryd(3d) 0.003255378 - 1.354347091
46 C2 Ryd(4d) 0.000067798 - 3.374835120
47 C2 Ryd(3d) 0.001297249 - 0.997179386
48 C2 Ryd(4d) 0.000169359 - 3.087943522
49 C2 Ryd(3d) 0.002500843 - 1.277411698
50 C2 Ryd(4d) 0.000130796 - 3.425666853
51 C2 Ryd(3d) 0.001714888 - 1.084144813
52 C2 Ryd(4d) 0.000187746 - 3.215307360
53 C2 Ryd(3d) 0.002788909 - 1.234729369
54 C2 Ryd(4d) 0.000084094 - 3.300551307
55 Cl3 Cor(1S) 1.999999932 - -100.299930975
56 Cl3 Cor(2S) 1.999807844 - -10.450711101
57 Cl3 Val(3S) 1.870396146 - -0.988921106
58 Cl3 Ryd(4S) 0.002153579 - 0.774412238
59 Cl3 Ryd(5S) 0.000442310 - 1.470701623
60 Cl3 Ryd(6S) 0.000000897 - 17.024563750
61 Cl3 Ryd(7S) 0.000000001 - 207.757555154
62 Cl3 Cor(2p) 1.999961764 - -7.225679170
63 Cl3 Val(3p) 1.495538998 - -0.297650400
64 Cl3 Ryd(4p) 0.002305617 - 0.418399586
65 Cl3 Ryd(5p) 0.000338950 - 0.473528376
66 Cl3 Ryd(6p) 0.000006785 - 6.059584770
67 Cl3 Ryd(7p) 0.000001552 - 22.382126644
68 Cl3 Cor(2p) 1.999976990 - -7.223184034
69 Cl3 Val(3p) 1.706601276 - -0.308862486
70 Cl3 Ryd(4p) 0.001791519 - 0.398914352
71 Cl3 Ryd(5p) 0.000255327 - 0.477605672
72 Cl3 Ryd(6p) 0.000006113 - 5.576126467
73 Cl3 Ryd(7p) 0.000000418 - 22.530595300
74 Cl3 Cor(2p) 1.999992521 - -7.220161111
75 Cl3 Val(3p) 1.977342451 - -0.326528334
76 Cl3 Ryd(4p) 0.001366186 - 0.391260607
77 Cl3 Ryd(5p) 0.000221682 - 0.485269532
78 Cl3 Ryd(6p) 0.000004544 - 5.175073449
79 Cl3 Ryd(7p) 0.000000488 - 22.655007601
80 Cl3 Ryd(3d) 0.004371072 - 0.995015150
81 Cl3 Ryd(4d) 0.000022481 - 2.585964153
82 Cl3 Ryd(3d) 0.000982214 - 0.713677702
83 Cl3 Ryd(4d) 0.000019060 - 2.418517981
84 Cl3 Ryd(3d) 0.000797213 - 0.685555515
85 Cl3 Ryd(4d) 0.000006435 - 2.399244252
86 Cl3 Ryd(3d) 0.001851782 - 0.837802807
87 Cl3 Ryd(4d) 0.000006350 - 2.514282402
88 Cl3 Ryd(3d) 0.001551011 - 0.751086991
89 Cl3 Ryd(4d) 0.000006887 - 2.411369573
90 H4 Val(1S) 0.781699817 - 0.004835060
91 H4 Ryd(2S) 0.001519365 - 0.585522596
92 H4 Ryd(3S) 0.000157444 - 2.176229196
93 H4 Ryd(2p) 0.000148621 - 1.995588206
94 H4 Ryd(2p) 0.000176724 - 2.256801454
95 H4 Ryd(2p) 0.000227343 - 2.494024699
96 H5 Val(1S) 0.781699817 - 0.004835060
97 H5 Ryd(2S) 0.001519365 - 0.585522596
98 H5 Ryd(3S) 0.000157444 - 2.176229196
99 H5 Ryd(2p) 0.000148621 - 1.995588206
100 H5 Ryd(2p) 0.000176724 - 2.256801454
101 H5 Ryd(2p) 0.000227343 - 2.494024699
102 Br6 Cor(1S) 1.999999998 - -481.582889200
103 Br6 Cor(2S) 1.999999899 - -60.570583960
104 Br6 Cor(3S) 1.999850226 - -11.513644318
105 Br6 Val(4S) 1.896170326 - -1.013293819
106 Br6 Ryd(6S) 0.002088827 - 0.946544182
107 Br6 Ryd(5S) 0.000643572 - 0.286647512
108 Br6 Ryd(7S) 0.000001929 - 14.586390499
109 Br6 Ryd(8S) 0.000000071 - 95.471505956
110 Br6 Ryd(9S) 0.000000000 - 965.046843076
111 Br6 Cor(2p) 1.999999896 - -56.083991338
112 Br6 Cor(3p) 1.999941333 - -6.724448708
113 Br6 Val(4p) 1.437581200 - -0.274058715
114 Br6 Ryd(6p) 0.002479227 - 0.401100906
115 Br6 Ryd(5p) 0.000318092 - 0.249231832
116 Br6 Ryd(7p) 0.000013724 - 3.722687888
117 Br6 Ryd(8p) 0.000002264 - 11.047769747
118 Br6 Ryd(9p) 0.000000005 - 284.624378719
119 Br6 Cor(2p) 1.999999929 - -56.082814315
120 Br6 Cor(3p) 1.999966285 - -6.721247013
121 Br6 Val(4p) 1.680131341 - -0.286318058
122 Br6 Ryd(6p) 0.001746818 - 0.378009480
123 Br6 Ryd(5p) 0.000218820 - 0.256418890
124 Br6 Ryd(7p) 0.000009136 - 3.553741373
125 Br6 Ryd(8p) 0.000000993 - 11.095996330
126 Br6 Ryd(9p) 0.000000003 - 284.621850912
127 Br6 Cor(2p) 1.999999976 - -56.081418186
128 Br6 Cor(3p) 1.999988299 - -6.717514294
129 Br6 Val(4p) 1.982266318 - -0.304413504
130 Br6 Ryd(6p) 0.001018958 - 0.371107423
131 Br6 Ryd(5p) 0.000182193 - 0.273826096
132 Br6 Ryd(7p) 0.000005004 - 3.387471796
133 Br6 Ryd(8p) 0.000000924 - 11.146901255
134 Br6 Ryd(9p) 0.000000002 - 284.620501367
135 Br6 Cor(3d) 1.999809013 - -2.632437933
136 Br6 Ryd(4d) 0.002237684 - 0.996766312
137 Br6 Ryd(5d) 0.000035241 - 2.008559424
138 Br6 Ryd(6d) 0.000002138 - 6.063914370
139 Br6 Cor(3d) 1.999965628 - -2.628893310
140 Br6 Ryd(4d) 0.000568643 - 0.742227913
141 Br6 Ryd(5d) 0.000058052 - 1.857903914
142 Br6 Ryd(6d) 0.000000975 - 6.030813915
143 Br6 Cor(3d) 1.999977859 - -2.625785637
144 Br6 Ryd(4d) 0.000535661 - 0.716803580
145 Br6 Ryd(5d) 0.000034090 - 1.788052587
146 Br6 Ryd(6d) 0.000000550 - 6.031556814
147 Br6 Cor(3d) 1.999943872 - -2.632557863
148 Br6 Ryd(4d) 0.001023907 - 0.835280382
149 Br6 Ryd(5d) 0.000008101 - 1.969984000
150 Br6 Ryd(6d) 0.000001423 - 6.043248936
151 Br6 Cor(3d) 1.999921486 - -2.625553439
152 Br6 Ryd(4d) 0.000776431 - 0.785265617
153 Br6 Ryd(5d) 0.000018054 - 1.853539807
154 Br6 Ryd(6d) 0.000000842 - 6.050975626
155 H7 Val(1S) 0.777596651 - 0.009658998
156 H7 Ryd(2S) 0.001619103 - 0.576128376
157 H7 Ryd(3S) 0.000169948 - 2.173512489
158 H7 Ryd(2p) 0.000155120 - 1.957350525
159 H7 Ryd(2p) 0.000174858 - 2.233941648
160 H7 Ryd(2p) 0.000243276 - 2.492536091
161 H8 Val(1S) 0.777596651 - 0.009658998
162 H8 Ryd(2S) 0.001619103 - 0.576128376
163 H8 Ryd(3S) 0.000169948 - 2.173512489
164 H8 Ryd(2p) 0.000155120 - 1.957350525
165 H8 Ryd(2p) 0.000174858 - 2.233941648
166 H8 Ryd(2p) 0.000243276 - 2.492536091

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.79%)p2.14(68.05%)d0.00(0.15%) 1.004608526 - -0.178964132
2 BD(1)C2(C1) 2s(31.53%)p2.17(68.32%)d0.00(0.15%) 1.008769236 - -0.179461447
3 BD(1)C1(Br6) 1s(16.64%)p4.99(82.97%)d0.02(0.39%) 0.955956896 - -0.274093522
4 BD(1)Br6(C1) 6s(10.97%)p8.09(88.73%)d0.03(0.30%) 1.052818928 - -0.291756893
5 BD(1)C1(H7) 1s(25.88%)p2.86(73.99%)d0.00(0.13%) 1.227520178 - -0.195958765
6 BD(1)H7(C1) 7s(99.97%)p0.00(0.03%) 0.777821885 - 0.012541311
7 BD(1)C1(H8) 1s(25.88%)p2.86(73.99%)d0.00(0.13%) 1.227520178 - -0.195958765
8 BD(1)H8(C1) 8s(99.97%)p0.00(0.03%) 0.777821885 - 0.012541311
9 BD(1)C2(Cl3) 2s(18.03%)p4.53(81.62%)d0.02(0.36%) 0.892023910 - -0.253879563
10 BD(1)Cl3(C2) 3s(14.59%)p5.82(84.88%)d0.04(0.54%) 1.121439834 - -0.325182703
11 BD(1)C2(H4) 2s(25.31%)p2.95(74.56%)d0.00(0.13%) 1.226004098 - -0.196348185
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.781901735 - 0.007677906
13 BD(1)C2(H5) 2s(25.31%)p2.95(74.56%)d0.00(0.13%) 1.226004098 - -0.196348185
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.781901735 - 0.007677906
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999086520 - -10.121794754
16 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999050451 - -10.126285937
17 CR(1)Cl3 s(100.00%) 1.999999932 - -100.299930694
18 CR(2)Cl3 s(100.00%)p0.00(0.00%) 1.999807224 - -10.450915639
19 CR(3)Cl3 s(0.00%)p1.00(100.00%) 1.999961664 - -7.225627401
20 CR(4)Cl3 s(0.00%)p1.00(100.00%) 1.999976951 - -7.223190991
21 CR(5)Cl3 s(0.00%)p1.00(100.00%) 1.999992494 - -7.220180438
22 CR(1)Br6 s(100.00%) 1.999999998 - -481.582888508
23 CR(2)Br6 s(100.00%) 1.999999899 - -60.570579137
24 CR(3)Br6 s(100.00%)p0.00(0.00%) 1.999849405 - -11.513765459
25 CR(4)Br6 s(0.00%)p1.00(100.00%) 1.999999896 - -56.083990820
26 CR(5)Br6 s(0.00%)p1.00(100.00%) 1.999941185 - -6.724363690
27 CR(6)Br6 s(0.00%)p1.00(100.00%) 1.999999929 - -56.082814181
28 CR(7)Br6 s(0.00%)p1.00(100.00%) 1.999966213 - -6.721256567
29 CR(8)Br6 s(0.00%)p1.00(100.00%) 1.999999976 - -56.081418229
30 CR(9)Br6 s(0.00%)p1.00(100.00%) 1.999988256 - -6.717542499
31 CR(10)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999811155 - -2.632438560
32 CR(11)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999965502 - -2.628893546
33 CR(12)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999977762 - -2.625785768
34 CR(13)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999943102 - -2.632558054
35 CR(14)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999921201 - -2.625553398
36 LP(1)Cl3 s(84.51%)p0.18(15.48%)d0.00(0.01%) 1.997218346 - -0.921713373
37 LP(2)Cl3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.978018008 - -0.326568745
38 LP(3)Cl3 s(1.02%)p96.82(98.96%)d0.02(0.02%) 1.964813521 - -0.333439997
39 LP(1)Br6 s(87.87%)p0.14(12.13%)d0.00(0.00%) 1.998135782 - -0.955470418
40 LP(2)Br6 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.982889426 - -0.304496319
41 LP(3)Br6 s(1.32%)p74.59(98.67%)d0.01(0.01%) 1.971388589 - -0.313996247
42 RY*(1)C1 s(17.40%)p3.85(67.03%)d0.90(15.58%) 0.004607167 - 0.568066463
43 RY*(2)C1 s(0.00%)p1.00(69.24%)d0.44(30.76%) 0.002768394 - 0.605082416
44 RY*(3)C1 s(2.94%)p22.57(66.39%)d10.43(30.67%) 0.001924805 - 0.710332473
45 RY*(4)C1 s(0.00%)p1.00(28.60%)d2.50(71.40%) 0.001456450 - 1.172774396
46 RY*(5)C1 s(33.87%)p0.79(26.74%)d1.16(39.38%) 0.001087318 - 0.731651062
47 RY*(6)C1 s(25.43%)p1.81(45.97%)d1.13(28.61%) 0.000548941 - 1.222751059
48 RY*(7)C1 s(34.90%)p0.88(30.66%)d0.99(34.44%) 0.000451424 - 1.111236163
49 RY*(8)C1 s(51.42%)p0.43(22.19%)d0.51(26.38%) 0.000106854 - 1.032213776
50 RY*(9)C1 s(0.00%)p1.00(91.77%)d0.09(8.23%) 0.000071752 - 0.427569023
51 RY*(10)C1 s(5.25%)p16.53(86.75%)d1.52(8.00%) 0.000006771 - 0.585579065
52 RY*(11)C1 s(12.95%)p6.26(81.09%)d0.46(5.96%) 0.000003629 - 2.212829955
53 RY*(12)C1 s(3.40%)p17.26(58.71%)d11.14(37.89%) 0.000012519 - 0.841854542
54 RY*(13)C1 s(99.44%)p0.00(0.29%)d0.00(0.27%) 0.000000076 - 23.130299850
55 RY*(14)C1 s(1.10%)p0.79(0.87%)d88.75(98.03%) 0.000003332 - 3.359754900
56 RY*(15)C1 s(0.00%)p1.00(87.72%)d0.14(12.28%) 0.000000420 - 2.912131742
57 RY*(16)C1 s(0.00%)p1.00(13.74%)d6.28(86.26%) 0.000000406 - 2.973692432
58 RY*(17)C1 s(0.00%)p1.00(7.40%)d12.52(92.60%) 0.000000598 - 1.242015278
59 RY*(18)C1 s(0.00%)p1.00(1.69%)d58.23(98.31%) 0.000000491 - 3.354748977
60 RY*(19)C1 s(7.52%)p12.05(90.69%)d0.24(1.79%) 0.000002522 - 2.386118329
61 RY*(20)C1 s(1.13%)p0.74(0.83%)d86.75(98.04%) 0.000001836 - 3.321240386
62 RY*(21)C1 s(2.26%)p9.50(21.44%)d33.82(76.31%) 0.000003439 - 1.281363408
63 RY*(22)C1 s(0.79%)p1.51(1.19%)d99.99(98.02%) 0.000003169 - 3.261276515
64 RY*(1)C2 s(9.66%)p6.68(64.54%)d2.67(25.81%) 0.004688914 - 0.617922660
65 RY*(2)C2 s(0.00%)p1.00(58.80%)d0.70(41.20%) 0.003138568 - 0.669951100
66 RY*(3)C2 s(5.12%)p12.34(63.20%)d6.18(31.68%) 0.002287383 - 0.773055347
67 RY*(4)C2 s(0.00%)p1.00(41.91%)d1.39(58.09%) 0.001965395 - 1.036689867
68 RY*(5)C2 s(57.89%)p0.36(20.83%)d0.37(21.29%) 0.001678861 - 0.699760274
69 RY*(6)C2 s(19.46%)p2.78(54.01%)d1.36(26.54%) 0.000540263 - 1.277531508
70 RY*(7)C2 s(24.70%)p0.76(18.72%)d2.29(56.58%) 0.000459889 - 1.244500756
71 RY*(8)C2 s(45.24%)p0.73(33.19%)d0.48(21.57%) 0.000123918 - 1.106636730
72 RY*(9)C2 s(0.00%)p1.00(78.50%)d0.27(21.50%) 0.000024840 - 0.914636658
73 RY*(10)C2 s(2.89%)p28.72(83.15%)d4.82(13.95%) 0.000021657 - 0.583557585
74 RY*(11)C2 s(99.19%)p0.00(0.19%)d0.01(0.61%) 0.000000022 - 23.077664526
75 RY*(12)C2 s(0.00%)p1.00(81.91%)d0.22(18.09%) 0.000000393 - 2.768560849
76 RY*(13)C2 s(2.62%)p31.65(82.82%)d5.56(14.56%) 0.000002053 - 0.654256804
77 RY*(14)C2 s(0.99%)p2.46(2.42%)d97.85(96.59%) 0.000000351 - 3.283350951
78 RY*(15)C2 s(11.11%)p7.74(85.95%)d0.27(2.94%) 0.000000731 - 2.375921997
79 RY*(16)C2 s(0.00%)p1.00(22.45%)d3.45(77.55%) 0.000000288 - 2.593127093
80 RY*(17)C2 s(0.00%)p1.00(15.51%)d5.45(84.49%) 0.000000453 - 1.363212105
81 RY*(18)C2 s(0.00%)p1.00(1.07%)d92.22(98.93%) 0.000000544 - 3.350967819
82 RY*(19)C2 s(14.31%)p5.50(78.79%)d0.48(6.89%) 0.000003881 - 2.409939924
83 RY*(20)C2 s(1.10%)p1.60(1.76%)d88.13(97.13%) 0.000000575 - 3.265224874
84 RY*(21)C2 s(4.54%)p2.25(10.19%)d18.79(85.27%) 0.000003328 - 1.203706432
85 RY*(22)C2 s(0.99%)p1.05(1.04%)d99.15(97.97%) 0.000001118 - 3.253527605
86 RY*(1)Cl3 s(0.00%)p1.00(43.75%)d1.29(56.25%) 0.002489597 - 0.603115995
87 RY*(2)Cl3 s(1.38%)p36.32(50.28%)d34.92(48.33%) 0.002467259 - 0.610014881
88 RY*(3)Cl3 s(32.89%)p1.49(49.10%)d0.55(18.01%) 0.001213309 - 0.660764247
89 RY*(4)Cl3 s(21.47%)p1.72(36.94%)d1.94(41.59%) 0.000416667 - 0.552716591
90 RY*(5)Cl3 s(0.00%)p1.00(50.81%)d0.97(49.19%) 0.000229880 - 0.404262850
91 RY*(6)Cl3 s(34.34%)p1.74(59.59%)d0.18(6.08%) 0.000051628 - 1.367794488
92 RY*(7)Cl3 s(26.81%)p1.32(35.44%)d1.41(37.75%) 0.000018649 - 1.288024387
93 RY*(8)Cl3 s(0.24%)p99.99(99.50%)d1.09(0.26%) 0.000000482 - 22.885668334
94 RY*(9)Cl3 s(27.24%)p1.09(29.82%)d1.58(42.94%) 0.000000090 - 0.964587200
95 RY*(10)Cl3 s(99.65%)p0.00(0.26%)d0.00(0.09%) 0.000000268 - 17.055379178
96 RY*(11)Cl3 s(3.64%)p26.24(95.63%)d0.20(0.73%) 0.000000621 - 4.841288381
97 RY*(12)Cl3 s(0.06%)p99.99(99.85%)d1.30(0.08%) 0.000000037 - 22.715409202
98 RY*(13)Cl3 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.761252076
99 RY*(14)Cl3 s(0.19%)p99.99(38.20%)d99.99(61.61%) 0.000001706 - 0.654683362
100 RY*(15)Cl3 s(0.00%)p1.00(99.49%)d0.01(0.51%) 0.000001311 - 5.288298240
101 RY*(16)Cl3 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000023 - 22.633811666
102 RY*(17)Cl3 s(29.20%)p1.85(53.97%)d0.58(16.83%) 0.000003424 - 0.975284904
103 RY*(18)Cl3 s(1.61%)p3.05(4.90%)d58.17(93.50%) 0.000000369 - 2.385683186
104 RY*(19)Cl3 s(0.00%)p1.00(66.62%)d0.50(33.38%) 0.000000246 - 0.598408692
105 RY*(20)Cl3 s(0.00%)p1.00(4.16%)d23.07(95.84%) 0.000000280 - 2.354963321
106 RY*(21)Cl3 s(0.00%)p1.00(34.21%)d1.92(65.79%) 0.000000406 - 0.628664252
107 RY*(22)Cl3 s(0.00%)p1.00(1.02%)d96.62(98.98%) 0.000000550 - 2.412141360
108 RY*(23)Cl3 s(3.03%)p31.31(94.91%)d0.68(2.06%) 0.000001720 - 5.249519810
109 RY*(24)Cl3 s(0.01%)p1.00(2.20%)d44.46(97.80%) 0.000001212 - 2.446795228
110 RY*(25)Cl3 s(17.72%)p2.57(45.52%)d2.07(36.75%) 0.000000294 - 0.742105577
111 RY*(26)Cl3 s(0.40%)p11.54(4.57%)d99.99(95.03%) 0.000000395 - 2.267725504
112 RY*(1)H4 s(96.97%)p0.03(3.03%) 0.001576375 - 0.658512179
113 RY*(2)H4 s(59.06%)p0.69(40.94%) 0.000205054 - 2.188593959
114 RY*(3)H4 s(17.93%)p4.58(82.07%) 0.000119616 - 1.913719605
115 RY*(4)H4 s(19.73%)p4.07(80.27%) 0.000075067 - 2.224865539
116 RY*(5)H4 s(6.35%)p14.76(93.65%) 0.000051467 - 2.519632022
117 RY*(1)H5 s(96.97%)p0.03(3.03%) 0.001576375 - 0.658512179
118 RY*(2)H5 s(59.06%)p0.69(40.94%) 0.000205054 - 2.188593959
119 RY*(3)H5 s(17.93%)p4.58(82.07%) 0.000119616 - 1.913719605
120 RY*(4)H5 s(19.73%)p4.07(80.27%) 0.000075067 - 2.224865539
121 RY*(5)H5 s(6.35%)p14.76(93.65%) 0.000051467 - 2.519632023
122 RY*(1)Br6 s(18.31%)p2.73(50.02%)d1.73(31.67%) 0.001631497 - 0.483514313
123 RY*(2)Br6 s(0.00%)p1.00(44.60%)d1.24(55.40%) 0.001483342 - 0.595701904
124 RY*(3)Br6 s(33.37%)p1.41(47.04%)d0.59(19.59%) 0.001041845 - 0.445837896
125 RY*(4)Br6 s(13.91%)p2.84(39.44%)d3.35(46.65%) 0.000388275 - 0.516600246
126 RY*(5)Br6 s(0.00%)p1.00(32.53%)d2.07(67.47%) 0.000287658 - 0.365376070
127 RY*(6)Br6 s(8.42%)p8.08(68.00%)d2.80(23.58%) 0.000050395 - 0.804292972
128 RY*(7)Br6 s(27.45%)p2.33(63.85%)d0.32(8.70%) 0.000002121 - 0.295273709
129 RY*(8)Br6 s(0.08%)p99.99(99.38%)d7.29(0.55%) 0.000007699 - 3.672202156
130 RY*(9)Br6 s(0.02%)p99.99(99.90%)d3.79(0.08%) 0.000001163 - 11.060926512
131 RY*(10)Br6 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.623035636
132 RY*(11)Br6 s(12.66%)p4.18(52.91%)d2.72(34.43%) 0.000009811 - 0.557577731
133 RY*(12)Br6 s(99.67%)p0.00(0.23%)d0.00(0.10%) 0.000001147 - 14.544104617
134 RY*(13)Br6 s(0.58%)p99.99(99.03%)d0.66(0.38%) 0.000004076 - 3.375067417
135 RY*(14)Br6 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000450 - 11.051804077
136 RY*(15)Br6 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.616215640
137 RY*(16)Br6 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000064 - 95.485381836
138 RY*(17)Br6 s(0.00%)p1.00(69.83%)d0.43(30.17%) 0.000006134 - 0.447691505
139 RY*(18)Br6 s(0.00%)p1.00(99.30%)d0.01(0.70%) 0.000001320 - 3.427071847
140 RY*(19)Br6 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000000214 - 11.156307443
141 RY*(20)Br6 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.620332099
142 RY*(21)Br6 s(100.00%) 0.000000000 - 965.047224169
143 RY*(22)Br6 s(2.38%)p0.88(2.09%)d40.11(95.53%) 0.000001083 - 2.000493409
144 RY*(23)Br6 s(0.01%)p1.00(0.08%)d99.99(99.91%) 0.000000271 - 6.053945201
145 RY*(24)Br6 s(78.24%)p0.18(13.84%)d0.10(7.92%) 0.000003359 - 1.057778825
146 RY*(25)Br6 s(0.00%)p1.00(15.43%)d5.48(84.57%) 0.000000288 - 1.697544913
147 RY*(26)Br6 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000088 - 6.044783374
148 RY*(27)Br6 s(0.00%)p1.00(35.77%)d1.80(64.23%) 0.000002591 - 0.714181942
149 RY*(28)Br6 s(0.00%)p1.00(2.59%)d37.66(97.41%) 0.000000462 - 1.861089858
150 RY*(29)Br6 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000113 - 6.037197135
151 RY*(30)Br6 s(0.51%)p80.23(40.99%)d99.99(58.50%) 0.000006133 - 0.761867870
152 RY*(31)Br6 s(1.42%)p7.07(10.03%)d62.43(88.56%) 0.000002881 - 1.771114572
153 RY*(32)Br6 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000335 - 6.028472247
154 RY*(33)Br6 s(2.59%)p3.22(8.35%)d34.39(89.06%) 0.000008389 - 0.784110915
155 RY*(34)Br6 s(0.23%)p22.70(5.25%)d99.99(94.52%) 0.000005625 - 1.805245677
156 RY*(35)Br6 s(0.01%)p1.00(0.02%)d99.99(99.97%) 0.000000200 - 6.042157388
157 RY*(1)H7 s(96.15%)p0.04(3.85%) 0.001692079 - 0.653653631
158 RY*(2)H7 s(65.45%)p0.53(34.55%) 0.000215331 - 2.171300311
159 RY*(3)H7 s(16.82%)p4.94(83.18%) 0.000108749 - 1.869555660
160 RY*(4)H7 s(16.97%)p4.89(83.03%) 0.000070591 - 2.104911413
161 RY*(5)H7 s(4.63%)p20.61(95.37%) 0.000050321 - 2.631165801
162 RY*(1)H8 s(96.15%)p0.04(3.85%) 0.001692079 - 0.653653631
163 RY*(2)H8 s(65.45%)p0.53(34.55%) 0.000215331 - 2.171300311
164 RY*(3)H8 s(16.82%)p4.94(83.18%) 0.000108749 - 1.869555660
165 RY*(4)H8 s(16.97%)p4.89(83.03%) 0.000070591 - 2.104911413
166 RY*(5)H8 s(4.63%)p20.61(95.37%) 0.000050321 - 2.631165801

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.995813196 - -0.703510415
2 BD(1)C1-Br6 3, 4 1.977194235 - -0.594136249
3 BD(1)C1-H7 5, 6 1.987901025 - -0.557340090
4 BD(1)C1-H8 7, 8 1.987901025 - -0.557340090
5 BD(1)C2-Cl3 9, 10 1.981112022 - -0.657616734
6 BD(1)C2-H4 11, 12 1.987262160 - -0.554721090
7 BD(1)C2-H5 13, 14 1.987262160 - -0.554721090
8 CR(1)C1 15 1.999086520 - -10.121794754
9 CR(1)C2 16 1.999050451 - -10.126285937
10 CR(1)Cl3 17 1.999999932 - -100.299930694
11 CR(2)Cl3 18 1.999807224 - -10.450915639
12 CR(3)Cl3 19 1.999961664 - -7.225627401
13 CR(4)Cl3 20 1.999976951 - -7.223190991
14 CR(5)Cl3 21 1.999992493 - -7.220180434
15 CR(1)Br6 22 1.999999998 - -481.582888508
16 CR(2)Br6 23 1.999999899 - -60.570579137
17 CR(3)Br6 24 1.999849405 - -11.513765459
18 CR(4)Br6 25 1.999999896 - -56.083990820
19 CR(5)Br6 26 1.999941185 - -6.724363690
20 CR(6)Br6 27 1.999999929 - -56.082814181
21 CR(7)Br6 28 1.999966213 - -6.721256567
22 CR(8)Br6 29 1.999999976 - -56.081418229
23 CR(9)Br6 30 1.999988255 - -6.717542495
24 CR(10)Br6 31 1.999811155 - -2.632438560
25 CR(11)Br6 32 1.999965502 - -2.628893546
26 CR(12)Br6 33 1.999977762 - -2.625785768
27 CR(13)Br6 34 1.999943102 - -2.632558054
28 CR(14)Br6 35 1.999921201 - -2.625553398
29 LP(1)Cl3 36 1.997218345 - -0.921713372
30 LP(2)Cl3 37 1.978018007 - -0.326568745
31 LP(3)Cl3 38 1.964813521 - -0.333439997
32 LP(1)Br6 39 1.998135782 - -0.955470418
33 LP(2)Br6 40 1.982889425 - -0.304496319
34 LP(3)Br6 41 1.971388589 - -0.313996247
35 RY*(1)C1 42 0.004607167 - 0.568066463
36 RY*(2)C1 43 0.002768394 - 0.605082416
37 RY*(3)C1 44 0.001924805 - 0.710332473
38 RY*(4)C1 45 0.001456450 - 1.172774396
39 RY*(5)C1 46 0.001087318 - 0.731651062
40 RY*(6)C1 47 0.000548941 - 1.222751059
41 RY*(7)C1 48 0.000451424 - 1.111236163
42 RY*(8)C1 49 0.000106854 - 1.032213776
43 RY*(9)C1 50 0.000071752 - 0.427569023
44 RY*(10)C1 51 0.000006771 - 0.585579065
45 RY*(11)C1 52 0.000003629 - 2.212829955
46 RY*(12)C1 53 0.000012519 - 0.841854542
47 RY*(13)C1 54 0.000000076 - 23.130299850
48 RY*(14)C1 55 0.000003332 - 3.359754900
49 RY*(15)C1 56 0.000000420 - 2.912131742
50 RY*(16)C1 57 0.000000406 - 2.973692432
51 RY*(17)C1 58 0.000000598 - 1.242015278
52 RY*(18)C1 59 0.000000491 - 3.354748977
53 RY*(19)C1 60 0.000002522 - 2.386118329
54 RY*(20)C1 61 0.000001836 - 3.321240386
55 RY*(21)C1 62 0.000003439 - 1.281363408
56 RY*(22)C1 63 0.000003169 - 3.261276515
57 RY*(1)C2 64 0.004688914 - 0.617922660
58 RY*(2)C2 65 0.003138568 - 0.669951100
59 RY*(3)C2 66 0.002287383 - 0.773055347
60 RY*(4)C2 67 0.001965395 - 1.036689867
61 RY*(5)C2 68 0.001678861 - 0.699760274
62 RY*(6)C2 69 0.000540263 - 1.277531508
63 RY*(7)C2 70 0.000459889 - 1.244500756
64 RY*(8)C2 71 0.000123918 - 1.106636730
65 RY*(9)C2 72 0.000024840 - 0.914636658
66 RY*(10)C2 73 0.000021657 - 0.583557585
67 RY*(11)C2 74 0.000000022 - 23.077664526
68 RY*(12)C2 75 0.000000393 - 2.768560849
69 RY*(13)C2 76 0.000002053 - 0.654256804
70 RY*(14)C2 77 0.000000351 - 3.283350951
71 RY*(15)C2 78 0.000000731 - 2.375921997
72 RY*(16)C2 79 0.000000288 - 2.593127093
73 RY*(17)C2 80 0.000000453 - 1.363212105
74 RY*(18)C2 81 0.000000544 - 3.350967819
75 RY*(19)C2 82 0.000003881 - 2.409939924
76 RY*(20)C2 83 0.000000575 - 3.265224874
77 RY*(21)C2 84 0.000003328 - 1.203706432
78 RY*(22)C2 85 0.000001118 - 3.253527605
79 RY*(1)Cl3 86 0.002489597 - 0.603115995
80 RY*(2)Cl3 87 0.002467259 - 0.610014881
81 RY*(3)Cl3 88 0.001213309 - 0.660764247
82 RY*(4)Cl3 89 0.000416667 - 0.552716591
83 RY*(5)Cl3 90 0.000229880 - 0.404262850
84 RY*(6)Cl3 91 0.000051628 - 1.367794488
85 RY*(7)Cl3 92 0.000018649 - 1.288024387
86 RY*(8)Cl3 93 0.000000482 - 22.885668334
87 RY*(9)Cl3 94 0.000000090 - 0.964587200
88 RY*(10)Cl3 95 0.000000268 - 17.055379178
89 RY*(11)Cl3 96 0.000000621 - 4.841288381
90 RY*(12)Cl3 97 0.000000037 - 22.715409202
91 RY*(13)Cl3 98 0.000000001 - 207.761252076
92 RY*(14)Cl3 99 0.000001706 - 0.654683362
93 RY*(15)Cl3 100 0.000001311 - 5.288298240
94 RY*(16)Cl3 101 0.000000023 - 22.633811666
95 RY*(17)Cl3 102 0.000003424 - 0.975284904
96 RY*(18)Cl3 103 0.000000369 - 2.385683186
97 RY*(19)Cl3 104 0.000000246 - 0.598408692
98 RY*(20)Cl3 105 0.000000280 - 2.354963321
99 RY*(21)Cl3 106 0.000000406 - 0.628664252
100 RY*(22)Cl3 107 0.000000550 - 2.412141360
101 RY*(23)Cl3 108 0.000001720 - 5.249519810
102 RY*(24)Cl3 109 0.000001212 - 2.446795228
103 RY*(25)Cl3 110 0.000000294 - 0.742105577
104 RY*(26)Cl3 111 0.000000395 - 2.267725504
105 RY*(1)H4 112 0.001576375 - 0.658512179
106 RY*(2)H4 113 0.000205054 - 2.188593959
107 RY*(3)H4 114 0.000119616 - 1.913719605
108 RY*(4)H4 115 0.000075067 - 2.224865539
109 RY*(5)H4 116 0.000051467 - 2.519632022
110 RY*(1)H5 117 0.001576375 - 0.658512179
111 RY*(2)H5 118 0.000205054 - 2.188593959
112 RY*(3)H5 119 0.000119616 - 1.913719605
113 RY*(4)H5 120 0.000075067 - 2.224865539
114 RY*(5)H5 121 0.000051467 - 2.519632023
115 RY*(1)Br6 122 0.001631497 - 0.483514313
116 RY*(2)Br6 123 0.001483342 - 0.595701904
117 RY*(3)Br6 124 0.001041845 - 0.445837896
118 RY*(4)Br6 125 0.000388275 - 0.516600246
119 RY*(5)Br6 126 0.000287658 - 0.365376070
120 RY*(6)Br6 127 0.000050395 - 0.804292972
121 RY*(7)Br6 128 0.000002121 - 0.295273709
122 RY*(8)Br6 129 0.000007699 - 3.672202156
123 RY*(9)Br6 130 0.000001163 - 11.060926512
124 RY*(10)Br6 131 0.000000003 - 284.623035636
125 RY*(11)Br6 132 0.000009811 - 0.557577731
126 RY*(12)Br6 133 0.000001147 - 14.544104617
127 RY*(13)Br6 134 0.000004076 - 3.375067417
128 RY*(14)Br6 135 0.000000450 - 11.051804077
129 RY*(15)Br6 136 0.000000002 - 284.616215640
130 RY*(16)Br6 137 0.000000064 - 95.485381836
131 RY*(17)Br6 138 0.000006134 - 0.447691505
132 RY*(18)Br6 139 0.000001320 - 3.427071847
133 RY*(19)Br6 140 0.000000214 - 11.156307443
134 RY*(20)Br6 141 0.000000001 - 284.620332099
135 RY*(21)Br6 142 0.000000000 - 965.047224169
136 RY*(22)Br6 143 0.000001083 - 2.000493409
137 RY*(23)Br6 144 0.000000271 - 6.053945201
138 RY*(24)Br6 145 0.000003359 - 1.057778825
139 RY*(25)Br6 146 0.000000288 - 1.697544913
140 RY*(26)Br6 147 0.000000088 - 6.044783374
141 RY*(27)Br6 148 0.000002591 - 0.714181942
142 RY*(28)Br6 149 0.000000462 - 1.861089858
143 RY*(29)Br6 150 0.000000113 - 6.037197135
144 RY*(30)Br6 151 0.000006133 - 0.761867870
145 RY*(31)Br6 152 0.000002881 - 1.771114572
146 RY*(32)Br6 153 0.000000335 - 6.028472247
147 RY*(33)Br6 154 0.000008389 - 0.784110915
148 RY*(34)Br6 155 0.000005625 - 1.805245677
149 RY*(35)Br6 156 0.000000200 - 6.042157388
150 RY*(1)H7 157 0.001692079 - 0.653653631
151 RY*(2)H7 158 0.000215331 - 2.171300311
152 RY*(3)H7 159 0.000108749 - 1.869555660
153 RY*(4)H7 160 0.000070591 - 2.104911413
154 RY*(5)H7 161 0.000050321 - 2.631165801
155 RY*(1)H8 162 0.001692079 - 0.653653631
156 RY*(2)H8 163 0.000215331 - 2.171300311
157 RY*(3)H8 164 0.000108749 - 1.869555660
158 RY*(4)H8 165 0.000070591 - 2.104911413
159 RY*(5)H8 166 0.000050321 - 2.631165801
160 BD*(1)C1-C2 0.017564565 - 0.345084837
161 BD*(1)C1-Br6 0.031581589 - 0.028285834
162 BD*(1)C1-H7 0.017441037 - 0.373922635
163 BD*(1)C1-H8 0.017441037 - 0.373922635
164 BD*(1)C2-Cl3 0.032351721 - 0.078554468
165 BD*(1)C2-H4 0.020643673 - 0.366050811
166 BD*(1)C2-H5 0.020643673 - 0.366050811

Quote

We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart"