WebMO Job Summary

33168: O3Cl(-1) chlorate, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry ClO3(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -685.680015124 Hartree
Dipole Moment 2.4425 Debye
Server class (33605)
CPU time 6.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.0663884 0.33577857386
b 5.6396359 0.18811800462
c 3.6145853 0.12056958751

Partial Charges

Atom Symbol Charge
1 Cl 0.461297  
2 O -0.436757  
3 O -0.587782  
4 O -0.436757  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -101.58448
2 B2 2 - -18.97729
3 A1 2 - -18.97728
4 A1 2 - -18.91366
5 A1 2 - -9.47182
6 B2 2 - -7.23589
7 A1 2 - -7.23254
8 B1 2 - -7.22636
9 A1 2 - -0.96256
10 B2 2 - -0.82259
11 A1 2 - -0.67901
12 A1 2 - -0.54232
13 B2 2 - -0.32928
14 A1 2 - -0.32251
15 B1 2 - -0.31928
16 A1 2 - -0.17073
17 A2 2 - -0.15765
18 B2 2 - -0.14218
19 B1 2 - -0.08283
20 B2 2 - -0.0747
21 A1 2 - -0.03301
22 B1 0 - 0.01374
23 A1 0 - 0.16386
24 B2 0 - 0.17102
25 A1 0 - 0.20165
26 B1 0 - 0.20554
27 B2 0 - 0.22917
28 A1 0 - 0.2334
29 B2 0 - 0.30614
30 A1 0 - 0.31187
31 A1 0 - 0.32755
32 A2 0 - 0.33683
33 B1 0 - 0.34188
34 B2 0 - 0.3955
35 A1 0 - 0.40471
36 B1 0 - 0.40965
37 B2 0 - 0.41919
38 A1 0 - 0.42681
39 B2 0 - 0.49846
40 A1 0 - 0.50057
41 B1 0 - 0.56064
42 A2 0 - 0.60726
43 B1 0 - 0.61839
44 A1 0 - 0.64952
45 B2 0 - 0.65538
46 A1 0 - 0.71147
47 A1 0 - 0.79686
48 B2 0 - 0.96187
49 A1 0 - 1.1373
50 B2 0 - 1.19687
51 A2 0 - 1.20675
52 B1 0 - 1.22104
53 A1 0 - 1.22197
54 B2 0 - 1.27203
55 A1 0 - 1.2795
56 B1 0 - 1.29382
57 A1 0 - 1.30148
58 B2 0 - 1.32325
59 B1 0 - 1.62831
60 A1 0 - 1.6357
61 B2 0 - 1.63819
62 A2 0 - 1.64346
63 B2 0 - 1.66215
64 A1 0 - 1.6662
65 A2 0 - 1.6986
66 A1 0 - 1.71354
67 B2 0 - 1.71779
68 B1 0 - 1.72807
69 A1 0 - 1.74053
70 B1 0 - 1.85626
71 A2 0 - 1.86093
72 B2 0 - 1.88769
73 A1 0 - 1.91886
74 A1 0 - 2.08035
75 B2 0 - 2.32422
76 A1 0 - 2.36994
77 B1 0 - 2.388
78 A2 0 - 2.54738
79 B1 0 - 2.62145
80 A1 0 - 2.65261
81 A1 0 - 2.81586
82 B2 0 - 2.86664
83 B2 0 - 2.96034
84 A1 0 - 3.23846
85 A2 0 - 5.10689
86 A1 0 - 5.11102
87 B1 0 - 5.12067
88 A1 0 - 5.15331
89 B2 0 - 5.17621
90 B1 0 - 5.19424
91 B2 0 - 5.22823
92 A1 0 - 5.25933
93 B2 0 - 5.37344
94 B1 0 - 6.862
95 A2 0 - 6.87308
96 B2 0 - 6.87661
97 A1 0 - 6.88181
98 A2 0 - 6.91926
99 A1 0 - 6.92964
100 B2 0 - 6.96704
101 B1 0 - 6.9697
102 A2 0 - 6.98836
103 B1 0 - 7.02952
104 B2 0 - 7.07634
105 A1 0 - 7.11635
106 A1 0 - 7.30147
107 A1 0 - 7.32746
108 B2 0 - 7.36377
109 A1 0 - 9.95836
110 B1 0 - 25.88998
111 A1 0 - 26.94336
112 B2 0 - 27.08377
113 B2 0 - 49.99748
114 A1 0 - 50.02647
115 A1 0 - 50.04985
116 A1 0 - 215.89056
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Cl 1.39895  
2 O -0.80163  
3 O -0.79569  
4 O -0.80163  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Cl1 Cor(1S) 1.999999954 - -100.425239179
2 Cl1 Cor(2S) 1.999726105 - -10.395886741
3 Cl1 Val(3S) 1.854657019 - -0.764200246
4 Cl1 Ryd(4S) 0.063205327 - 0.800542107
5 Cl1 Ryd(5S) 0.000976479 - 0.906044608
6 Cl1 Ryd(6S) 0.000005537 - 17.856210717
7 Cl1 Ryd(7S) 0.000000002 - 207.396890846
8 Cl1 Cor(2p) 1.999939576 - -7.221954463
9 Cl1 Val(3p) 1.506432423 - -0.210193195
10 Cl1 Ryd(4p) 0.004825047 - 0.784489355
11 Cl1 Ryd(5p) 0.000517587 - 1.572985851
12 Cl1 Ryd(6p) 0.000132525 - 4.031395049
13 Cl1 Ryd(7p) 0.000002071 - 22.605704657
14 Cl1 Cor(2p) 1.999958812 - -7.227905732
15 Cl1 Val(3p) 0.895208882 - -0.120828227
16 Cl1 Ryd(4p) 0.010197360 - 1.162427996
17 Cl1 Ryd(5p) 0.000184885 - 2.014660855
18 Cl1 Ryd(6p) 0.000385628 - 5.123852833
19 Cl1 Ryd(7p) 0.000013570 - 22.017069321
20 Cl1 Cor(2p) 1.999962508 - -7.226233674
21 Cl1 Val(3p) 1.107613632 - -0.141015987
22 Cl1 Ryd(4p) 0.004237562 - 1.235392905
23 Cl1 Ryd(5p) 0.000761155 - 1.738748289
24 Cl1 Ryd(6p) 0.000915479 - 5.030609952
25 Cl1 Ryd(7p) 0.000022919 - 22.398735081
26 Cl1 Ryd(3d) 0.023800123 - 0.690180020
27 Cl1 Ryd(4d) 0.000008862 - 2.519855732
28 Cl1 Ryd(3d) 0.018989779 - 0.667339590
29 Cl1 Ryd(4d) 0.000042745 - 2.553843057
30 Cl1 Ryd(3d) 0.033169042 - 1.000153456
31 Cl1 Ryd(4d) 0.000428210 - 2.949516870
32 Cl1 Ryd(3d) 0.039589127 - 0.792550851
33 Cl1 Ryd(4d) 0.000234388 - 2.607301024
34 Cl1 Ryd(3d) 0.034797369 - 0.756036675
35 Cl1 Ryd(4d) 0.000110290 - 3.020104188
36 O2 Cor(1S) 1.999902825 - -18.841654381
37 O2 Val(2S) 1.887107354 - -0.790589974
38 O2 Ryd(3S) 0.011203049 - 0.562693158
39 O2 Ryd(4S) 0.001107061 - 2.394477116
40 O2 Ryd(5S) 0.000000198 - 49.721573486
41 O2 Val(2p) 1.665754750 - -0.135832450
42 O2 Ryd(3p) 0.001852567 - 0.410635130
43 O2 Ryd(4p) 0.000097906 - 1.353084184
44 O2 Ryd(5p) 0.000000978 - 4.981924661
45 O2 Val(2p) 1.528426994 - -0.152603638
46 O2 Ryd(3p) 0.001884665 - 0.726563019
47 O2 Ryd(4p) 0.000229794 - 1.365223223
48 O2 Ryd(5p) 0.000062952 - 5.089355516
49 O2 Val(2p) 1.686082415 - -0.146693218
50 O2 Ryd(3p) 0.001129976 - 0.591056469
51 O2 Ryd(4p) 0.000099583 - 1.396354929
52 O2 Ryd(5p) 0.000035405 - 5.045840558
53 O2 Ryd(3d) 0.002256625 - 1.754577409
54 O2 Ryd(4d) 0.000013812 - 6.937837503
55 O2 Ryd(3d) 0.001254307 - 1.702567993
56 O2 Ryd(4d) 0.000005048 - 6.904500180
57 O2 Ryd(3d) 0.006414030 - 1.884979092
58 O2 Ryd(4d) 0.000006717 - 7.041980455
59 O2 Ryd(3d) 0.003936278 - 1.784353048
60 O2 Ryd(4d) 0.000010545 - 6.978298090
61 O2 Ryd(3d) 0.002750223 - 1.783189801
62 O2 Ryd(4d) 0.000003444 - 6.957655739
63 O3 Cor(1S) 1.999990968 - -18.830272753
64 O3 Val(2S) 1.980321083 - -0.713481627
65 O3 Ryd(4S) 0.003021764 - 1.324483691
66 O3 Ryd(3S) 0.000131076 - 0.787773359
67 O3 Ryd(5S) 0.000000043 - 49.681072233
68 O3 Val(2p) 1.102102991 - -0.040052378
69 O3 Ryd(3p) 0.000229346 - 0.544500702
70 O3 Ryd(4p) 0.000037405 - 1.202818367
71 O3 Ryd(5p) 0.000002389 - 5.054439114
72 O3 Val(2p) 1.916152985 - -0.067070490
73 O3 Ryd(3p) 0.000193661 - 0.560613134
74 O3 Ryd(4p) 0.000106525 - 1.255329062
75 O3 Ryd(5p) 0.000004084 - 5.091654144
76 O3 Val(2p) 1.790473260 - -0.068406942
77 O3 Ryd(3p) 0.000868497 - 0.739232750
78 O3 Ryd(4p) 0.000150404 - 1.511502417
79 O3 Ryd(5p) 0.000006286 - 5.176884158
80 O3 Ryd(3d) 0.000004092 - 1.718476508
81 O3 Ryd(4d) 0.000000120 - 6.911361992
82 O3 Ryd(3d) 0.000460208 - 1.804102678
83 O3 Ryd(4d) 0.000000728 - 6.947711152
84 O3 Ryd(3d) 0.000554604 - 1.871967788
85 O3 Ryd(4d) 0.000002227 - 6.984936569
86 O3 Ryd(3d) 0.000053009 - 1.721712920
87 O3 Ryd(4d) 0.000002598 - 6.914617682
88 O3 Ryd(3d) 0.000811027 - 2.281021585
89 O3 Ryd(4d) 0.000007638 - 7.093277450
90 O4 Cor(1S) 1.999902825 - -18.841654381
91 O4 Val(2S) 1.887107354 - -0.790589974
92 O4 Ryd(3S) 0.011203049 - 0.562693158
93 O4 Ryd(4S) 0.001107061 - 2.394477116
94 O4 Ryd(5S) 0.000000198 - 49.721573486
95 O4 Val(2p) 1.665754750 - -0.135832450
96 O4 Ryd(3p) 0.001852567 - 0.410635130
97 O4 Ryd(4p) 0.000097906 - 1.353084184
98 O4 Ryd(5p) 0.000000978 - 4.981924661
99 O4 Val(2p) 1.528426994 - -0.152603638
100 O4 Ryd(3p) 0.001884665 - 0.726563019
101 O4 Ryd(4p) 0.000229794 - 1.365223223
102 O4 Ryd(5p) 0.000062952 - 5.089355516
103 O4 Val(2p) 1.686082415 - -0.146693218
104 O4 Ryd(3p) 0.001129976 - 0.591056469
105 O4 Ryd(4p) 0.000099583 - 1.396354929
106 O4 Ryd(5p) 0.000035405 - 5.045840558
107 O4 Ryd(3d) 0.002256625 - 1.754577409
108 O4 Ryd(4d) 0.000013812 - 6.937837503
109 O4 Ryd(3d) 0.001254307 - 1.702567993
110 O4 Ryd(4d) 0.000005048 - 6.904500180
111 O4 Ryd(3d) 0.006414030 - 1.884979092
112 O4 Ryd(4d) 0.000006717 - 7.041980455
113 O4 Ryd(3d) 0.003936278 - 1.784353048
114 O4 Ryd(4d) 0.000010545 - 6.978298090
115 O4 Ryd(3d) 0.002750223 - 1.783189801
116 O4 Ryd(4d) 0.000003444 - 6.957655739

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)Cl1(O2) 1s(8.41%)p10.68(89.90%)d0.20(1.69%) 0.935937939 - -0.109880503
2 BD(1)O2(Cl1) 2s(15.32%)p5.48(83.98%)d0.05(0.70%) 1.275140162 - -0.259288617
3 BD(1)Cl1(O3) 1s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.506899336 - -0.211636352
4 BD(1)O3(Cl1) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.102691377 - -0.039802476
5 BD(1)Cl1(O4) 1s(8.41%)p10.68(89.90%)d0.20(1.69%) 0.935937939 - -0.109880503
6 BD(1)O4(Cl1) 4s(15.32%)p5.48(83.98%)d0.05(0.70%) 1.275140162 - -0.259288617
7 CR(1)Cl1 s(100.00%) 1.999999954 - -100.425241059
8 CR(2)Cl1 s(100.00%) 1.999725842 - -10.395684619
9 CR(3)Cl1 s(0.00%)p1.00(100.00%) 1.999939315 - -7.221946235
10 CR(4)Cl1 s(0.00%)p1.00(100.00%) 1.999958900 - -7.227902439
11 CR(5)Cl1 s(0.00%)p1.00(100.00%) 1.999962694 - -7.226221434
12 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999902653 - -18.841792557
13 CR(1)O3 s(100.00%) 1.999990963 - -18.830280289
14 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999902653 - -18.841792557
15 LP(1)Cl1 s(86.43%)p0.15(13.11%)d0.01(0.46%) 1.993246426 - -0.719822369
16 LP(1)O2 s(84.76%)p0.18(15.24%)d0.00(0.00%) 1.997408083 - -0.688972592
17 LP(2)O2 s(0.17%)p99.99(99.63%)d1.21(0.20%) 1.849229651 - -0.141420584
18 LP(3)O2 s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.669793324 - -0.137438804
19 LP(1)O3 s(92.17%)p0.08(7.83%)d0.00(0.00%) 1.997856230 - -0.663118385
20 LP(2)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.916663873 - -0.067300972
21 LP(3)O3 s(7.93%)p11.61(92.04%)d0.00(0.03%) 1.775541638 - -0.117962383
22 LP(1)O4 s(84.76%)p0.18(15.24%)d0.00(0.00%) 1.997408083 - -0.688972592
23 LP(2)O4 s(0.17%)p99.99(99.63%)d1.21(0.20%) 1.849229651 - -0.141420584
24 LP(3)O4 s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.669793324 - -0.137438804
25 RY*(1)Cl1 s(59.20%)p0.11(6.34%)d0.58(34.47%) 0.100986849 - 0.609939067
26 RY*(2)Cl1 s(0.00%)p1.00(21.45%)d3.66(78.55%) 0.040996644 - 0.822923993
27 RY*(3)Cl1 s(1.57%)p2.54(3.99%)d60.16(94.44%) 0.034859471 - 0.803403534
28 RY*(4)Cl1 s(0.00%)p1.00(8.10%)d11.35(91.90%) 0.024039938 - 0.631400020
29 RY*(5)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.023808985 - 0.681107640
30 RY*(6)Cl1 s(0.00%)p1.00(83.46%)d0.20(16.54%) 0.002026474 - 3.498659803
31 RY*(7)Cl1 s(1.68%)p52.92(88.83%)d5.65(9.49%) 0.001875885 - 2.681982461
32 RY*(8)Cl1 s(43.51%)p0.18(7.93%)d1.12(48.56%) 0.000709775 - 0.924680282
33 RY*(9)Cl1 s(0.00%)p1.00(62.04%)d0.61(37.96%) 0.000113203 - 1.579459911
34 RY*(10)Cl1 s(99.67%)p0.00(0.02%)d0.00(0.32%) 0.000000050 - 17.867086741
35 RY*(11)Cl1 s(0.00%)p1.00(98.56%)d0.01(1.44%) 0.000004282 - 4.665383634
36 RY*(12)Cl1 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000156 - 21.442331157
37 RY*(13)Cl1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.395207400
38 RY*(14)Cl1 s(0.90%)p99.99(98.55%)d0.61(0.55%) 0.000007749 - 1.581502136
39 RY*(15)Cl1 s(0.80%)p99.99(96.83%)d2.98(2.38%) 0.000001558 - 4.278333753
40 RY*(16)Cl1 s(0.03%)p99.99(99.78%)d6.76(0.19%) 0.000000573 - 21.870059075
41 RY*(17)Cl1 s(0.00%)p1.00(94.15%)d0.06(5.85%) 0.000001497 - 0.808485142
42 RY*(18)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.528928112
43 RY*(19)Cl1 s(0.00%)p1.00(97.90%)d0.02(2.10%) 0.000000003 - 1.562623778
44 RY*(20)Cl1 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000001256 - 2.570085094
45 RY*(21)Cl1 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000405 - 4.037143210
46 RY*(22)Cl1 s(0.00%)p1.00(36.42%)d1.75(63.58%) 0.000004489 - 2.208463899
47 RY*(23)Cl1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 22.607455243
48 RY*(24)Cl1 s(0.64%)p0.16(0.11%)d99.99(99.25%) 0.000000941 - 2.548193722
49 RY*(25)Cl1 s(88.73%)p0.03(2.55%)d0.10(8.72%) 0.000001737 - 0.913963998
50 RY*(26)Cl1 s(0.03%)p8.68(0.28%)d99.99(99.69%) 0.000001710 - 3.028597144
51 RY*(1)O2 s(94.29%)p0.03(3.03%)d0.03(2.67%) 0.006961361 - 0.799442852
52 RY*(2)O2 s(0.00%)p1.00(91.87%)d0.09(8.13%) 0.001367753 - 0.648562126
53 RY*(3)O2 s(2.47%)p37.30(92.24%)d2.14(5.29%) 0.001071751 - 0.598553556
54 RY*(4)O2 s(13.62%)p2.17(29.58%)d4.17(56.80%) 0.000310024 - 1.357587977
55 RY*(5)O2 s(5.30%)p11.61(61.53%)d6.26(33.18%) 0.000214445 - 1.514882529
56 RY*(6)O2 s(0.09%)p99.99(78.94%)d99.99(20.97%) 0.000101319 - 1.328084154
57 RY*(7)O2 s(0.00%)p1.00(4.85%)d19.64(95.15%) 0.000074298 - 1.771725648
58 RY*(8)O2 s(13.05%)p4.87(63.60%)d1.79(23.36%) 0.000018287 - 1.574944767
59 RY*(9)O2 s(0.30%)p28.08(8.52%)d99.99(91.17%) 0.000027846 - 1.924510016
60 RY*(10)O2 s(0.00%)p1.00(90.30%)d0.11(9.70%) 0.000000259 - 1.336896738
61 RY*(11)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000002 - 4.976111859
62 RY*(12)O2 s(0.41%)p99.99(96.87%)d6.62(2.72%) 0.000001564 - 4.910367268
63 RY*(13)O2 s(0.00%)p1.00(11.76%)d7.51(88.24%) 0.000000343 - 1.700033487
64 RY*(14)O2 s(0.00%)p1.00(0.98%)d99.99(99.02%) 0.000000007 - 6.866708460
65 RY*(15)O2 s(99.88%)p0.00(0.09%)d0.00(0.03%) 0.000000002 - 49.768194006
66 RY*(16)O2 s(0.00%)p1.00(0.46%)d99.99(99.54%) 0.000000007 - 6.746695096
67 RY*(17)O2 s(66.46%)p0.11(6.99%)d0.40(26.55%) 0.000002895 - 2.699379267
68 RY*(18)O2 s(0.04%)p76.52(3.22%)d99.99(96.73%) 0.000000062 - 6.767624532
69 RY*(19)O2 s(2.57%)p22.74(58.35%)d15.24(39.09%) 0.000000446 - 1.681943105
70 RY*(20)O2 s(0.61%)p4.22(2.58%)d99.99(96.81%) 0.000000036 - 6.773953177
71 RY*(21)O2 s(0.66%)p99.99(95.17%)d6.28(4.17%) 0.000002909 - 4.752515858
72 RY*(22)O2 s(0.00%)p1.00(0.45%)d99.99(99.54%) 0.000000014 - 6.871543772
73 RY*(1)O3 s(54.34%)p0.63(34.48%)d0.21(11.19%) 0.002056837 - 0.851480536
74 RY*(2)O3 s(47.84%)p1.00(47.82%)d0.09(4.34%) 0.000357427 - 1.352372077
75 RY*(3)O3 s(0.00%)p1.00(70.54%)d0.42(29.46%) 0.000203960 - 0.944226451
76 RY*(4)O3 s(0.00%)p1.00(61.70%)d0.62(38.30%) 0.000144165 - 1.594091077
77 RY*(5)O3 s(0.00%)p1.00(54.91%)d0.82(45.09%) 0.000141668 - 1.139251289
78 RY*(6)O3 s(1.27%)p77.50(98.42%)d0.24(0.31%) 0.000011123 - 1.430439180
79 RY*(7)O3 s(78.17%)p0.19(14.58%)d0.09(7.25%) 0.000012853 - 1.121255368
80 RY*(8)O3 s(0.00%)p1.00(51.23%)d0.95(48.77%) 0.000000001 - 1.242453681
81 RY*(9)O3 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.000000003 - 5.088645345
82 RY*(10)O3 s(0.00%)p1.00(93.77%)d0.07(6.23%) 0.000000019 - 1.855345016
83 RY*(11)O3 s(0.00%)p1.00(100.00%) 0.000000000 - 4.368509573
84 RY*(12)O3 s(0.18%)p99.99(99.80%)d0.12(0.02%) 0.000001181 - 5.199998012
85 RY*(13)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000004092 - 1.718476508
86 RY*(14)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000120 - 6.911361992
87 RY*(15)O3 s(99.94%)p0.00(0.04%)d0.00(0.02%) 0.000000002 - 49.673698184
88 RY*(16)O3 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000000000 - 6.947762552
89 RY*(17)O3 s(0.00%)p1.00(68.81%)d0.45(31.19%) 0.000001917 - 1.263788543
90 RY*(18)O3 s(0.00%)p1.00(0.49%)d99.99(99.51%) 0.000000169 - 6.873979763
91 RY*(19)O3 s(2.47%)p1.42(3.49%)d38.13(94.04%) 0.000000476 - 1.671986707
92 RY*(20)O3 s(0.39%)p0.45(0.18%)d99.99(99.43%) 0.000000017 - 6.866288140
93 RY*(21)O3 s(13.13%)p0.07(0.87%)d6.55(86.00%) 0.000008903 - 2.212659408
94 RY*(22)O3 s(2.18%)p0.20(0.45%)d44.60(97.37%) 0.000000004 - 6.850600368
95 RY*(1)O4 s(94.29%)p0.03(3.03%)d0.03(2.67%) 0.006961361 - 0.799442852
96 RY*(2)O4 s(0.00%)p1.00(91.87%)d0.09(8.13%) 0.001367753 - 0.648562126
97 RY*(3)O4 s(2.47%)p37.30(92.24%)d2.14(5.29%) 0.001071751 - 0.598553556
98 RY*(4)O4 s(13.62%)p2.17(29.58%)d4.17(56.80%) 0.000310024 - 1.357587977
99 RY*(5)O4 s(5.30%)p11.61(61.53%)d6.26(33.18%) 0.000214445 - 1.514882529
100 RY*(6)O4 s(0.09%)p99.99(78.94%)d99.99(20.97%) 0.000101319 - 1.328084154
101 RY*(7)O4 s(0.00%)p1.00(4.85%)d19.64(95.15%) 0.000074298 - 1.771725648
102 RY*(8)O4 s(13.05%)p4.87(63.60%)d1.79(23.36%) 0.000018287 - 1.574944767
103 RY*(9)O4 s(0.30%)p28.08(8.52%)d99.99(91.17%) 0.000027846 - 1.924510016
104 RY*(10)O4 s(0.00%)p1.00(90.30%)d0.11(9.70%) 0.000000259 - 1.336896738
105 RY*(11)O4 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000002 - 4.976111859
106 RY*(12)O4 s(0.41%)p99.99(96.87%)d6.62(2.72%) 0.000001564 - 4.910367268
107 RY*(13)O4 s(0.00%)p1.00(11.76%)d7.51(88.24%) 0.000000343 - 1.700033487
108 RY*(14)O4 s(0.00%)p1.00(0.98%)d99.99(99.02%) 0.000000007 - 6.866708460
109 RY*(15)O4 s(99.88%)p0.00(0.09%)d0.00(0.03%) 0.000000002 - 49.768194006
110 RY*(16)O4 s(0.00%)p1.00(0.46%)d99.99(99.54%) 0.000000007 - 6.746695096
111 RY*(17)O4 s(66.46%)p0.11(6.99%)d0.40(26.55%) 0.000002895 - 2.699379268
112 RY*(18)O4 s(0.04%)p76.52(3.22%)d99.99(96.73%) 0.000000062 - 6.767624532
113 RY*(19)O4 s(2.57%)p22.74(58.35%)d15.24(39.09%) 0.000000446 - 1.681943105
114 RY*(20)O4 s(0.61%)p4.22(2.58%)d99.99(96.81%) 0.000000036 - 6.773953177
115 RY*(21)O4 s(0.66%)p99.99(95.17%)d6.28(4.17%) 0.000002909 - 4.752515858
116 RY*(22)O4 s(0.00%)p1.00(0.45%)d99.99(99.54%) 0.000000014 - 6.871543772

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)Cl1-O2 152, 153 1.998401469 - -0.653150286
2 BD(1)Cl1-O3 154, 155 1.997266910 - -0.202417558
3 BD(1)Cl1-O4 156, 157 1.998401469 - -0.653150286
4 CR(1)Cl1 158 1.999999954 - -100.425241059
5 CR(2)Cl1 159 1.999725842 - -10.395684619
6 CR(3)Cl1 160 1.999939315 - -7.221946235
7 CR(4)Cl1 161 1.999958900 - -7.227902439
8 CR(5)Cl1 162 1.999962694 - -7.226221434
9 CR(1)O2 163 1.999902653 - -18.841792557
10 CR(1)O3 164 1.999990962 - -18.830280279
11 CR(1)O4 165 1.999902652 - -18.841792547
12 LP(1)Cl1 166 1.993246426 - -0.719822369
13 LP(1)O2 167 1.997408083 - -0.688972592
14 LP(2)O2 168 1.849229651 - -0.141420584
15 LP(3)O2 169 1.669793324 - -0.137438804
16 LP(1)O3 170 1.997856229 - -0.663118385
17 LP(2)O3 171 1.916663873 - -0.067300972
18 LP(3)O3 172 1.775541638 - -0.117962383
19 LP(1)O4 173 1.997408083 - -0.688972592
20 LP(2)O4 174 1.849229650 - -0.141420584
21 LP(3)O4 175 1.669793324 - -0.137438804
22 RY*(1)Cl1 176 0.100986849 - 0.609939067
23 RY*(2)Cl1 177 0.040996644 - 0.822923993
24 RY*(3)Cl1 178 0.034859471 - 0.803403534
25 RY*(4)Cl1 179 0.024039938 - 0.631400020
26 RY*(5)Cl1 180 0.023808985 - 0.681107640
27 RY*(6)Cl1 181 0.002026474 - 3.498659803
28 RY*(7)Cl1 182 0.001875885 - 2.681982461
29 RY*(8)Cl1 183 0.000709775 - 0.924680282
30 RY*(9)Cl1 184 0.000113203 - 1.579459911
31 RY*(10)Cl1 185 0.000000050 - 17.867086741
32 RY*(11)Cl1 186 0.000004282 - 4.665383634
33 RY*(12)Cl1 187 0.000000156 - 21.442331157
34 RY*(13)Cl1 188 0.000000001 - 207.395207400
35 RY*(14)Cl1 189 0.000007749 - 1.581502136
36 RY*(15)Cl1 190 0.000001558 - 4.278333753
37 RY*(16)Cl1 191 0.000000573 - 21.870059075
38 RY*(17)Cl1 192 0.000001497 - 0.808485142
39 RY*(18)Cl1 193 0.000000000 - 2.528928112
40 RY*(19)Cl1 194 0.000000003 - 1.562623778
41 RY*(20)Cl1 195 0.000001256 - 2.570085094
42 RY*(21)Cl1 196 0.000000405 - 4.037143210
43 RY*(22)Cl1 197 0.000004489 - 2.208463899
44 RY*(23)Cl1 198 0.000000000 - 22.607455243
45 RY*(24)Cl1 199 0.000000941 - 2.548193722
46 RY*(25)Cl1 200 0.000001737 - 0.913963998
47 RY*(26)Cl1 201 0.000001710 - 3.028597144
48 RY*(1)O2 202 0.006961361 - 0.799442852
49 RY*(2)O2 203 0.001367753 - 0.648562126
50 RY*(3)O2 204 0.001071751 - 0.598553556
51 RY*(4)O2 205 0.000310024 - 1.357587977
52 RY*(5)O2 206 0.000214445 - 1.514882529
53 RY*(6)O2 207 0.000101319 - 1.328084154
54 RY*(7)O2 208 0.000074298 - 1.771725648
55 RY*(8)O2 209 0.000018287 - 1.574944767
56 RY*(9)O2 210 0.000027846 - 1.924510016
57 RY*(10)O2 211 0.000000259 - 1.336896738
58 RY*(11)O2 212 0.000000002 - 4.976111859
59 RY*(12)O2 213 0.000001564 - 4.910367268
60 RY*(13)O2 214 0.000000343 - 1.700033487
61 RY*(14)O2 215 0.000000007 - 6.866708460
62 RY*(15)O2 216 0.000000002 - 49.768194006
63 RY*(16)O2 217 0.000000007 - 6.746695096
64 RY*(17)O2 218 0.000002895 - 2.699379267
65 RY*(18)O2 219 0.000000062 - 6.767624532
66 RY*(19)O2 220 0.000000446 - 1.681943105
67 RY*(20)O2 221 0.000000036 - 6.773953177
68 RY*(21)O2 222 0.000002909 - 4.752515858
69 RY*(22)O2 223 0.000000014 - 6.871543772
70 RY*(1)O3 224 0.002056837 - 0.851480536
71 RY*(2)O3 225 0.000357427 - 1.352372077
72 RY*(3)O3 226 0.000203960 - 0.944226451
73 RY*(4)O3 227 0.000144165 - 1.594091077
74 RY*(5)O3 228 0.000141668 - 1.139251289
75 RY*(6)O3 229 0.000011123 - 1.430439180
76 RY*(7)O3 230 0.000012853 - 1.121255368
77 RY*(8)O3 231 0.000000001 - 1.242453681
78 RY*(9)O3 232 0.000000003 - 5.088645345
79 RY*(10)O3 233 0.000000019 - 1.855345016
80 RY*(11)O3 234 0.000000000 - 4.368509573
81 RY*(12)O3 235 0.000001181 - 5.199998012
82 RY*(13)O3 236 0.000004092 - 1.718476508
83 RY*(14)O3 237 0.000000120 - 6.911361992
84 RY*(15)O3 238 0.000000002 - 49.673698184
85 RY*(16)O3 239 0.000000000 - 6.947762552
86 RY*(17)O3 240 0.000001917 - 1.263788543
87 RY*(18)O3 241 0.000000169 - 6.873979763
88 RY*(19)O3 242 0.000000476 - 1.671986707
89 RY*(20)O3 243 0.000000017 - 6.866288140
90 RY*(21)O3 244 0.000008903 - 2.212659408
91 RY*(22)O3 245 0.000000004 - 6.850600368
92 RY*(1)O4 246 0.006961361 - 0.799442852
93 RY*(2)O4 247 0.001367753 - 0.648562126
94 RY*(3)O4 248 0.001071751 - 0.598553556
95 RY*(4)O4 249 0.000310024 - 1.357587977
96 RY*(5)O4 250 0.000214445 - 1.514882529
97 RY*(6)O4 251 0.000101319 - 1.328084154
98 RY*(7)O4 252 0.000074298 - 1.771725648
99 RY*(8)O4 253 0.000018287 - 1.574944767
100 RY*(9)O4 254 0.000027846 - 1.924510016
101 RY*(10)O4 255 0.000000259 - 1.336896738
102 RY*(11)O4 256 0.000000002 - 4.976111859
103 RY*(12)O4 257 0.000001564 - 4.910367268
104 RY*(13)O4 258 0.000000343 - 1.700033487
105 RY*(14)O4 259 0.000000007 - 6.866708460
106 RY*(15)O4 260 0.000000002 - 49.768194006
107 RY*(16)O4 261 0.000000007 - 6.746695096
108 RY*(17)O4 262 0.000002895 - 2.699379268
109 RY*(18)O4 263 0.000000062 - 6.767624532
110 RY*(19)O4 264 0.000000446 - 1.681943105
111 RY*(20)O4 265 0.000000036 - 6.773953177
112 RY*(21)O4 266 0.000002909 - 4.752515858
113 RY*(22)O4 267 0.000000014 - 6.871543772
114 BD*(1)Cl1-O2 0.212676631 - 0.283981167
115 BD*(1)Cl1-O3 0.612323803 - -0.049021270
116 BD*(1)Cl1-O4 0.212676631 - 0.283981167

Quote

BLACK HOLES SUCK.