WebMO Job Summary

33169: O4Cl(-1), 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) Geom=Connectivity
Method B3LYP
Stoichiometry ClO4(1-)
Symmetry TD
Basis 6-311+G(2d,p)
RB3LYP Energy -760.991089681 Hartree
Dipole Moment 0.0000 Debye
Server class (33606)
CPU time 7.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.4170494 0.18069331818
b 5.4170494 0.18069331818
c 5.4170494 0.18069331818

Partial Charges

Atom Symbol Charge
1 Cl 0.943149  
2 O -0.485787  
3 O -0.485787  
4 O -0.485787  
5 O -0.485787  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -101.7142
2 T2 2 - -18.95648
3 T2 2 - -18.95648
4 T2 2 - -18.95648
5 A1 2 - -18.95647
6 A1 2 - -9.57789
7 T2 2 - -7.34103
8 T2 2 - -7.34103
9 T2 2 - -7.34103
10 A1 2 - -1.09136
11 T2 2 - -0.85348
12 T2 2 - -0.85348
13 T2 2 - -0.85348
14 A1 2 - -0.47428
15 T2 2 - -0.36159
16 T2 2 - -0.36159
17 T2 2 - -0.36159
18 E 2 - -0.20124
19 E 2 - -0.20124
20 T2 2 - -0.18577
21 T2 2 - -0.18577
22 T2 2 - -0.18577
23 T1 2 - -0.1048
24 T1 2 - -0.1048
25 T1 2 - -0.1048
26 A1 0 - 0.17053
27 T2 0 - 0.20738
28 T2 0 - 0.20738
29 T2 0 - 0.20738
30 A1 0 - 0.24889
31 T2 0 - 0.25046
32 T2 0 - 0.25046
33 T2 0 - 0.25046
34 T2 0 - 0.33842
35 T2 0 - 0.33842
36 T2 0 - 0.33842
37 E 0 - 0.34476
38 E 0 - 0.34476
39 A1 0 - 0.39137
40 T1 0 - 0.40515
41 T1 0 - 0.40515
42 T1 0 - 0.40515
43 T2 0 - 0.4537
44 T2 0 - 0.4537
45 T2 0 - 0.4537
46 A1 0 - 0.45511
47 T2 0 - 0.48739
48 T2 0 - 0.48739
49 T2 0 - 0.48739
50 E 0 - 0.65618
51 E 0 - 0.65618
52 T2 0 - 0.65796
53 T2 0 - 0.65796
54 T2 0 - 0.65796
55 T2 0 - 0.98037
56 T2 0 - 0.98037
57 T2 0 - 0.98037
58 T2 0 - 1.15503
59 T2 0 - 1.15503
60 T2 0 - 1.15503
61 A1 0 - 1.16117
62 E 0 - 1.16558
63 E 0 - 1.16558
64 T1 0 - 1.29853
65 T1 0 - 1.29853
66 T1 0 - 1.29853
67 A1 0 - 1.31075
68 T2 0 - 1.38765
69 T2 0 - 1.38765
70 T2 0 - 1.38765
71 T1 0 - 1.63796
72 T1 0 - 1.63796
73 T1 0 - 1.63796
74 T2 0 - 1.65211
75 T2 0 - 1.65211
76 T2 0 - 1.65211
77 E 0 - 1.66145
78 E 0 - 1.66145
79 T2 0 - 1.68885
80 T2 0 - 1.68885
81 T2 0 - 1.68885
82 T1 0 - 1.80641
83 T1 0 - 1.80641
84 T1 0 - 1.80641
85 A1 0 - 1.85821
86 T2 0 - 2.06983
87 T2 0 - 2.06983
88 T2 0 - 2.06983
89 E 0 - 2.10631
90 E 0 - 2.10631
91 T2 0 - 2.37296
92 T2 0 - 2.37296
93 T2 0 - 2.37296
94 A1 0 - 2.54561
95 T2 0 - 2.97836
96 T2 0 - 2.97836
97 T2 0 - 2.97836
98 T2 0 - 3.00841
99 T2 0 - 3.00841
100 T2 0 - 3.00841
101 E 0 - 3.1077
102 E 0 - 3.1077
103 A1 0 - 5.10483
104 E 0 - 5.12307
105 E 0 - 5.12307
106 T1 0 - 5.19857
107 T1 0 - 5.19857
108 T1 0 - 5.19857
109 T2 0 - 5.22857
110 T2 0 - 5.22857
111 T2 0 - 5.22857
112 T2 0 - 5.48628
113 T2 0 - 5.48628
114 T2 0 - 5.48628
115 T1 0 - 6.88597
116 T1 0 - 6.88597
117 T1 0 - 6.88597
118 E 0 - 6.90456
119 E 0 - 6.90456
120 T2 0 - 6.98253
121 T2 0 - 6.98253
122 T2 0 - 6.98253
123 T1 0 - 7.01913
124 T1 0 - 7.01913
125 T1 0 - 7.01913
126 T2 0 - 7.19721
127 T2 0 - 7.19721
128 T2 0 - 7.19721
129 E 0 - 7.24133
130 E 0 - 7.24133
131 A1 0 - 7.41128
132 T2 0 - 7.42081
133 T2 0 - 7.42081
134 T2 0 - 7.42081
135 A1 0 - 10.15566
136 T2 0 - 27.29286
137 T2 0 - 27.29286
138 T2 0 - 27.29286
139 T2 0 - 50.03346
140 T2 0 - 50.03346
141 T2 0 - 50.03346
142 A1 0 - 50.12397
143 A1 0 - 216.08385
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Cl 2.46802  
2 O -0.86700  
3 O -0.86700  
4 O -0.86700  
5 O -0.86700  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Cl1 Cor(1S) 1.999999969 - -100.482648868
2 Cl1 Cor(2S) 1.999409933 - -10.533728866
3 Cl1 Val(3S) 1.203766312 - -0.625420135
4 Cl1 Ryd(4S) 0.000329320 - 2.884285094
5 Cl1 Ryd(6S) 0.000002607 - 14.392109590
6 Cl1 Ryd(5S) 0.000001990 - 3.391361270
7 Cl1 Ryd(7S) 0.000000002 - 206.916500552
8 Cl1 Cor(2p) 1.999955418 - -7.327001967
9 Cl1 Val(3p) 0.997838188 - -0.153827087
10 Cl1 Ryd(4p) 0.015302678 - 1.510751155
11 Cl1 Ryd(6p) 0.000620128 - 6.230012473
12 Cl1 Ryd(5p) 0.000022952 - 2.670835698
13 Cl1 Ryd(7p) -0.000000000 - 18.620051274
14 Cl1 Cor(2p) 1.999955418 - -7.327001967
15 Cl1 Val(3p) 0.997838188 - -0.153827087
16 Cl1 Ryd(4p) 0.015302678 - 1.510751155
17 Cl1 Ryd(6p) 0.000620128 - 6.230012473
18 Cl1 Ryd(5p) 0.000022952 - 2.670835698
19 Cl1 Ryd(7p) -0.000000000 - 18.620051274
20 Cl1 Cor(2p) 1.999955418 - -7.327001967
21 Cl1 Val(3p) 0.997838188 - -0.153827087
22 Cl1 Ryd(4p) 0.015302678 - 1.510751155
23 Cl1 Ryd(6p) 0.000620128 - 6.230012473
24 Cl1 Ryd(5p) 0.000022952 - 2.670835698
25 Cl1 Ryd(7p) -0.000000000 - 18.620051274
26 Cl1 Ryd(3d) 0.060484800 - 1.073177995
27 Cl1 Ryd(4d) 0.000310390 - 2.911104657
28 Cl1 Ryd(3d) 0.060484800 - 1.073177995
29 Cl1 Ryd(4d) 0.000310390 - 2.911104657
30 Cl1 Ryd(3d) 0.060484800 - 1.073177995
31 Cl1 Ryd(4d) 0.000310390 - 2.911104657
32 Cl1 Ryd(3d) 0.052346099 - 0.797691826
33 Cl1 Ryd(4d) 0.000087366 - 3.203714999
34 Cl1 Ryd(3d) 0.052346099 - 0.797691826
35 Cl1 Ryd(4d) 0.000087366 - 3.203714999
36 O2 Cor(1S) 1.999845146 - -18.794619143
37 O2 Val(2S) 1.869423289 - -0.782269396
38 O2 Ryd(3S) 0.000810648 - 0.868961769
39 O2 Ryd(4S) 0.000250651 - 3.129502875
40 O2 Ryd(5S) 0.000000237 - 49.754305545
41 O2 Val(2p) 1.656527364 - -0.134400830
42 O2 Ryd(3p) 0.001069470 - 0.578257678
43 O2 Ryd(4p) 0.000097547 - 2.039435564
44 O2 Ryd(5p) 0.000013814 - 4.559985889
45 O2 Val(2p) 1.656527364 - -0.134400830
46 O2 Ryd(3p) 0.001069470 - 0.578257678
47 O2 Ryd(4p) 0.000097547 - 2.039435564
48 O2 Ryd(5p) 0.000013814 - 4.559985889
49 O2 Val(2p) 1.656527364 - -0.134400830
50 O2 Ryd(3p) 0.001069470 - 0.578257678
51 O2 Ryd(4p) 0.000097547 - 2.039435564
52 O2 Ryd(5p) 0.000013814 - 4.559985889
53 O2 Ryd(3d) 0.005313053 - 1.836750899
54 O2 Ryd(4d) 0.000017293 - 7.010593723
55 O2 Ryd(3d) 0.005313053 - 1.836750899
56 O2 Ryd(4d) 0.000017293 - 7.010593723
57 O2 Ryd(3d) 0.005313053 - 1.836750899
58 O2 Ryd(4d) 0.000017293 - 7.010593723
59 O2 Ryd(3d) 0.003778087 - 1.858631680
60 O2 Ryd(4d) 0.000001525 - 6.994165257
61 O2 Ryd(3d) 0.003778087 - 1.858631680
62 O2 Ryd(4d) 0.000001525 - 6.994165257
63 O3 Cor(1S) 1.999845146 - -18.794619143
64 O3 Val(2S) 1.869423289 - -0.782269396
65 O3 Ryd(3S) 0.000810648 - 0.868961769
66 O3 Ryd(4S) 0.000250651 - 3.129502875
67 O3 Ryd(5S) 0.000000237 - 49.754305545
68 O3 Val(2p) 1.656527364 - -0.134400830
69 O3 Ryd(3p) 0.001069470 - 0.578257678
70 O3 Ryd(4p) 0.000097547 - 2.039435564
71 O3 Ryd(5p) 0.000013814 - 4.559985889
72 O3 Val(2p) 1.656527364 - -0.134400830
73 O3 Ryd(3p) 0.001069470 - 0.578257678
74 O3 Ryd(4p) 0.000097547 - 2.039435564
75 O3 Ryd(5p) 0.000013814 - 4.559985889
76 O3 Val(2p) 1.656527364 - -0.134400830
77 O3 Ryd(3p) 0.001069470 - 0.578257678
78 O3 Ryd(4p) 0.000097547 - 2.039435564
79 O3 Ryd(5p) 0.000013814 - 4.559985889
80 O3 Ryd(3d) 0.005313053 - 1.836750899
81 O3 Ryd(4d) 0.000017293 - 7.010593723
82 O3 Ryd(3d) 0.005313053 - 1.836750899
83 O3 Ryd(4d) 0.000017293 - 7.010593723
84 O3 Ryd(3d) 0.005313053 - 1.836750899
85 O3 Ryd(4d) 0.000017293 - 7.010593723
86 O3 Ryd(3d) 0.003778087 - 1.858631680
87 O3 Ryd(4d) 0.000001525 - 6.994165257
88 O3 Ryd(3d) 0.003778087 - 1.858631680
89 O3 Ryd(4d) 0.000001525 - 6.994165257
90 O4 Cor(1S) 1.999845146 - -18.794619143
91 O4 Val(2S) 1.869423289 - -0.782269396
92 O4 Ryd(3S) 0.000810648 - 0.868961769
93 O4 Ryd(4S) 0.000250651 - 3.129502875
94 O4 Ryd(5S) 0.000000237 - 49.754305545
95 O4 Val(2p) 1.656527364 - -0.134400830
96 O4 Ryd(3p) 0.001069470 - 0.578257678
97 O4 Ryd(4p) 0.000097547 - 2.039435564
98 O4 Ryd(5p) 0.000013814 - 4.559985889
99 O4 Val(2p) 1.656527364 - -0.134400830
100 O4 Ryd(3p) 0.001069470 - 0.578257678
101 O4 Ryd(4p) 0.000097547 - 2.039435564
102 O4 Ryd(5p) 0.000013814 - 4.559985889
103 O4 Val(2p) 1.656527364 - -0.134400830
104 O4 Ryd(3p) 0.001069470 - 0.578257678
105 O4 Ryd(4p) 0.000097547 - 2.039435564
106 O4 Ryd(5p) 0.000013814 - 4.559985889
107 O4 Ryd(3d) 0.005313053 - 1.836750899
108 O4 Ryd(4d) 0.000017293 - 7.010593723
109 O4 Ryd(3d) 0.005313053 - 1.836750899
110 O4 Ryd(4d) 0.000017293 - 7.010593723
111 O4 Ryd(3d) 0.005313053 - 1.836750899
112 O4 Ryd(4d) 0.000017293 - 7.010593723
113 O4 Ryd(3d) 0.003778087 - 1.858631680
114 O4 Ryd(4d) 0.000001525 - 6.994165257
115 O4 Ryd(3d) 0.003778087 - 1.858631680
116 O4 Ryd(4d) 0.000001525 - 6.994165257
117 O5 Cor(1S) 1.999845146 - -18.794619143
118 O5 Val(2S) 1.869423289 - -0.782269396
119 O5 Ryd(3S) 0.000810648 - 0.868961769
120 O5 Ryd(4S) 0.000250651 - 3.129502875
121 O5 Ryd(5S) 0.000000237 - 49.754305545
122 O5 Val(2p) 1.656527364 - -0.134400830
123 O5 Ryd(3p) 0.001069470 - 0.578257678
124 O5 Ryd(4p) 0.000097547 - 2.039435564
125 O5 Ryd(5p) 0.000013814 - 4.559985889
126 O5 Val(2p) 1.656527364 - -0.134400830
127 O5 Ryd(3p) 0.001069470 - 0.578257678
128 O5 Ryd(4p) 0.000097547 - 2.039435564
129 O5 Ryd(5p) 0.000013814 - 4.559985889
130 O5 Val(2p) 1.656527364 - -0.134400830
131 O5 Ryd(3p) 0.001069470 - 0.578257678
132 O5 Ryd(4p) 0.000097547 - 2.039435564
133 O5 Ryd(5p) 0.000013814 - 4.559985889
134 O5 Ryd(3d) 0.005313053 - 1.836750899
135 O5 Ryd(4d) 0.000017293 - 7.010593723
136 O5 Ryd(3d) 0.005313053 - 1.836750899
137 O5 Ryd(4d) 0.000017293 - 7.010593723
138 O5 Ryd(3d) 0.005313053 - 1.836750899
139 O5 Ryd(4d) 0.000017293 - 7.010593723
140 O5 Ryd(3d) 0.003778087 - 1.858631680
141 O5 Ryd(4d) 0.000001525 - 6.994165257
142 O5 Ryd(3d) 0.003778087 - 1.858631680
143 O5 Ryd(4d) 0.000001525 - 6.994165257

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)Cl1(O2) 1s(25.00%)p2.93(73.22%)d0.07(1.78%) 1.037352330 - -0.223465390
2 BD(1)O2(Cl1) 2s(14.65%)p5.76(84.43%)d0.06(0.91%) 1.189703508 - -0.238328823
3 BD(1)Cl1(O3) 1s(25.00%)p2.93(73.22%)d0.07(1.78%) 1.037352330 - -0.223465390
4 BD(1)O3(Cl1) 3s(14.65%)p5.76(84.43%)d0.06(0.91%) 1.189703508 - -0.238328823
5 BD(1)Cl1(O4) 1s(25.00%)p2.93(73.22%)d0.07(1.78%) 1.037352330 - -0.223465390
6 BD(1)O4(Cl1) 4s(14.65%)p5.76(84.43%)d0.06(0.91%) 1.189703508 - -0.238328823
7 BD(1)Cl1(O5) 1s(25.00%)p2.93(73.22%)d0.07(1.78%) 1.037352330 - -0.223465390
8 BD(1)O5(Cl1) 5s(14.65%)p5.76(84.43%)d0.06(0.91%) 1.189703508 - -0.238328823
9 CR(1)Cl1 s(100.00%) 1.999999969 - -100.482650637
10 CR(2)Cl1 s(100.00%) 1.999409927 - -10.533506527
11 CR(3)Cl1 s(0.00%)p1.00(100.00%) 1.999955446 - -7.326992520
12 CR(4)Cl1 s(0.00%)p1.00(100.00%) 1.999955446 - -7.326992520
13 CR(5)Cl1 s(0.00%)p1.00(100.00%) 1.999955446 - -7.326992520
14 CR(1)O2 s(100.00%) 1.999844991 - -18.795045166
15 CR(1)O3 s(100.00%) 1.999844991 - -18.795045166
16 CR(1)O4 s(100.00%) 1.999844991 - -18.795045166
17 CR(1)O5 s(100.00%) 1.999844991 - -18.795045166
18 LP(1)O2 s(85.29%)p0.17(14.71%)d0.00(0.00%) 1.988112615 - -0.686441059
19 LP(2)O2 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
20 LP(3)O2 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
21 LP(1)O3 s(85.29%)p0.17(14.71%)d0.00(0.00%) 1.988112615 - -0.686441059
22 LP(2)O3 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
23 LP(3)O3 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
24 LP(1)O4 s(85.29%)p0.17(14.71%)d0.00(0.00%) 1.988112615 - -0.686441059
25 LP(2)O4 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
26 LP(3)O4 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
27 LP(1)O5 s(85.29%)p0.17(14.71%)d0.00(0.00%) 1.988112615 - -0.686441059
28 LP(2)O5 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
29 LP(3)O5 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.842506309 - -0.130123572
30 RY*(1)Cl1 s(0.00%)p1.00(19.31%)d4.18(80.69%) 0.087904701 - 0.881082545
31 RY*(2)Cl1 s(0.00%)p1.00(19.31%)d4.18(80.69%) 0.087904701 - 0.881082545
32 RY*(3)Cl1 s(0.00%)p1.00(19.31%)d4.18(80.69%) 0.087904701 - 0.881082545
33 RY*(4)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.052433465 - 0.784380601
34 RY*(5)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.052433465 - 0.784380601
35 RY*(6)Cl1 s(0.00%)p1.00(85.78%)d0.17(14.22%) 0.004762785 - 3.300243776
36 RY*(7)Cl1 s(0.00%)p1.00(85.78%)d0.17(14.22%) 0.004762785 - 3.300243776
37 RY*(8)Cl1 s(0.00%)p1.00(85.78%)d0.17(14.22%) 0.004762785 - 3.300243776
38 RY*(9)Cl1 s(100.00%) 0.000331295 - 2.886150171
39 RY*(10)Cl1 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.000028652 - 0.576287825
40 RY*(11)Cl1 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.000028652 - 0.576287825
41 RY*(12)Cl1 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.000028652 - 0.576287825
42 RY*(13)Cl1 s(0.00%)p1.00(97.74%)d0.02(2.26%) 0.000000172 - 6.676143997
43 RY*(14)Cl1 s(0.00%)p1.00(97.74%)d0.02(2.26%) 0.000000172 - 6.676116022
44 RY*(15)Cl1 s(100.00%) 0.000001990 - 3.390924864
45 RY*(16)Cl1 s(0.00%)p1.00(100.00%) -0.000000000 - 18.620051274
46 RY*(17)Cl1 s(0.00%)p1.00(100.00%) -0.000000000 - 18.620051274
47 RY*(18)Cl1 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000001139 - 2.897725966
48 RY*(19)Cl1 s(100.00%) 0.000000002 - 206.916403978
49 RY*(20)Cl1 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000001139 - 2.897699779
50 RY*(21)Cl1 s(0.00%)p1.00(97.74%)d0.02(2.26%) 0.000000172 - 6.676142208
51 RY*(22)Cl1 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000001139 - 2.897697990
52 RY*(23)Cl1 s(100.00%) 0.000002608 - 14.390766279
53 RY*(24)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 3.217026225
54 RY*(25)Cl1 s(0.00%)p1.00(100.00%) -0.000000000 - 18.620051274
55 RY*(26)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 3.217026225
56 RY*(1)O2 s(20.47%)p3.16(64.59%)d0.73(14.94%) 0.001526239 - 0.930788903
57 RY*(2)O2 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
58 RY*(3)O2 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
59 RY*(4)O2 s(0.23%)p77.49(18.12%)d99.99(81.65%) 0.000304855 - 1.813273379
60 RY*(5)O2 s(28.96%)p2.42(70.05%)d0.03(0.98%) 0.000211526 - 2.700323728
61 RY*(6)O2 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226607
62 RY*(7)O2 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226606
63 RY*(8)O2 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
64 RY*(9)O2 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
65 RY*(10)O2 s(88.78%)p0.12(10.84%)d0.00(0.38%) 0.000004755 - 1.138581841
66 RY*(11)O2 s(21.16%)p2.87(60.64%)d0.86(18.20%) 0.000008640 - 2.013508262
67 RY*(12)O2 s(0.15%)p99.99(98.42%)d9.35(1.43%) 0.000002156 - 4.776685775
68 RY*(13)O2 s(19.19%)p3.22(61.88%)d0.99(18.94%) 0.000007601 - 2.031763632
69 RY*(14)O2 s(0.10%)p8.88(0.88%)d99.99(99.02%) 0.000000851 - 6.748194135
70 RY*(15)O2 s(0.03%)p99.99(98.44%)d43.87(1.52%) 0.000001960 - 4.789641674
71 RY*(16)O2 s(0.09%)p9.80(0.84%)d99.99(99.08%) 0.000000790 - 6.747037071
72 RY*(17)O2 s(99.94%)p0.00(0.06%)d0.00(0.00%) 0.000000020 - 49.834342036
73 RY*(18)O2 s(0.16%)p5.35(0.86%)d99.99(98.97%) 0.000000855 - 6.744149770
74 RY*(19)O2 s(20.65%)p2.97(61.30%)d0.87(18.05%) 0.000008386 - 2.049671145
75 RY*(20)O2 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.958677067
76 RY*(21)O2 s(0.13%)p99.99(98.48%)d10.74(1.39%) 0.000002140 - 4.778907530
77 RY*(22)O2 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.959015132
78 RY*(1)O3 s(20.47%)p3.16(64.59%)d0.73(14.94%) 0.001526239 - 0.930788903
79 RY*(2)O3 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
80 RY*(3)O3 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
81 RY*(4)O3 s(0.23%)p77.49(18.12%)d99.99(81.65%) 0.000304855 - 1.813273379
82 RY*(5)O3 s(28.96%)p2.42(70.05%)d0.03(0.98%) 0.000211526 - 2.700323728
83 RY*(6)O3 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226607
84 RY*(7)O3 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226606
85 RY*(8)O3 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
86 RY*(9)O3 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
87 RY*(10)O3 s(88.78%)p0.12(10.84%)d0.00(0.38%) 0.000004755 - 1.138581841
88 RY*(11)O3 s(21.16%)p2.87(60.64%)d0.86(18.20%) 0.000008640 - 2.013508262
89 RY*(12)O3 s(0.15%)p99.99(98.42%)d9.35(1.43%) 0.000002156 - 4.776685775
90 RY*(13)O3 s(19.19%)p3.22(61.88%)d0.99(18.94%) 0.000007601 - 2.031763632
91 RY*(14)O3 s(0.10%)p8.88(0.88%)d99.99(99.02%) 0.000000851 - 6.748194135
92 RY*(15)O3 s(0.03%)p99.99(98.44%)d43.87(1.52%) 0.000001960 - 4.789641673
93 RY*(16)O3 s(0.09%)p9.80(0.84%)d99.99(99.08%) 0.000000790 - 6.747037071
94 RY*(17)O3 s(99.94%)p0.00(0.06%)d0.00(0.00%) 0.000000020 - 49.834342036
95 RY*(18)O3 s(0.16%)p5.35(0.86%)d99.99(98.97%) 0.000000855 - 6.744149770
96 RY*(19)O3 s(20.65%)p2.97(61.30%)d0.87(18.05%) 0.000008386 - 2.049671145
97 RY*(20)O3 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.958677067
98 RY*(21)O3 s(0.13%)p99.99(98.48%)d10.74(1.39%) 0.000002140 - 4.778907529
99 RY*(22)O3 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.959015132
100 RY*(1)O4 s(20.47%)p3.16(64.59%)d0.73(14.94%) 0.001526239 - 0.930788903
101 RY*(2)O4 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
102 RY*(3)O4 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
103 RY*(4)O4 s(0.23%)p77.49(18.12%)d99.99(81.65%) 0.000304855 - 1.813273379
104 RY*(5)O4 s(28.96%)p2.42(70.05%)d0.03(0.98%) 0.000211526 - 2.700323727
105 RY*(6)O4 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226606
106 RY*(7)O4 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226606
107 RY*(8)O4 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
108 RY*(9)O4 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
109 RY*(10)O4 s(88.78%)p0.12(10.84%)d0.00(0.38%) 0.000004755 - 1.138581841
110 RY*(11)O4 s(21.16%)p2.87(60.64%)d0.86(18.20%) 0.000008640 - 2.013508262
111 RY*(12)O4 s(0.15%)p99.99(98.42%)d9.35(1.43%) 0.000002156 - 4.776685775
112 RY*(13)O4 s(19.19%)p3.22(61.88%)d0.99(18.94%) 0.000007601 - 2.031763632
113 RY*(14)O4 s(0.10%)p8.88(0.88%)d99.99(99.02%) 0.000000851 - 6.748194135
114 RY*(15)O4 s(0.03%)p99.99(98.44%)d43.87(1.52%) 0.000001960 - 4.789641673
115 RY*(16)O4 s(0.09%)p9.80(0.84%)d99.99(99.08%) 0.000000790 - 6.747037071
116 RY*(17)O4 s(99.94%)p0.00(0.06%)d0.00(0.00%) 0.000000020 - 49.834342036
117 RY*(18)O4 s(0.16%)p5.35(0.86%)d99.99(98.97%) 0.000000855 - 6.744149770
118 RY*(19)O4 s(20.65%)p2.97(61.30%)d0.87(18.05%) 0.000008386 - 2.049671145
119 RY*(20)O4 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.958677067
120 RY*(21)O4 s(0.13%)p99.99(98.48%)d10.74(1.39%) 0.000002140 - 4.778907530
121 RY*(22)O4 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.959015132
122 RY*(1)O5 s(20.47%)p3.16(64.59%)d0.73(14.94%) 0.001526239 - 0.930788903
123 RY*(2)O5 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
124 RY*(3)O5 s(0.00%)p1.00(97.45%)d0.03(2.55%) 0.000860875 - 0.678449306
125 RY*(4)O5 s(0.23%)p77.49(18.12%)d99.99(81.65%) 0.000304855 - 1.813273379
126 RY*(5)O5 s(28.96%)p2.42(70.05%)d0.03(0.98%) 0.000211526 - 2.700323728
127 RY*(6)O5 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226606
128 RY*(7)O5 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000144635 - 1.731226606
129 RY*(8)O5 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
130 RY*(9)O5 s(0.00%)p1.00(24.27%)d3.12(75.73%) 0.000119637 - 1.849746788
131 RY*(10)O5 s(88.78%)p0.12(10.84%)d0.00(0.38%) 0.000004755 - 1.138581840
132 RY*(11)O5 s(21.16%)p2.87(60.64%)d0.86(18.20%) 0.000008640 - 2.013508262
133 RY*(12)O5 s(0.15%)p99.99(98.42%)d9.35(1.43%) 0.000002156 - 4.776685775
134 RY*(13)O5 s(19.19%)p3.22(61.88%)d0.99(18.94%) 0.000007601 - 2.031763632
135 RY*(14)O5 s(0.10%)p8.88(0.88%)d99.99(99.02%) 0.000000851 - 6.748194135
136 RY*(15)O5 s(0.03%)p99.99(98.44%)d43.87(1.52%) 0.000001960 - 4.789641673
137 RY*(16)O5 s(0.09%)p9.80(0.84%)d99.99(99.08%) 0.000000790 - 6.747037071
138 RY*(17)O5 s(99.94%)p0.00(0.06%)d0.00(0.00%) 0.000000020 - 49.834342036
139 RY*(18)O5 s(0.16%)p5.35(0.86%)d99.99(98.97%) 0.000000855 - 6.744149770
140 RY*(19)O5 s(20.65%)p2.97(61.30%)d0.87(18.05%) 0.000008386 - 2.049671145
141 RY*(20)O5 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.958677067
142 RY*(21)O5 s(0.13%)p99.99(98.48%)d10.74(1.39%) 0.000002140 - 4.778907529
143 RY*(22)O5 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000008 - 6.959015132

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)Cl1-O2 268, 269 1.984828209 - -0.808321879
2 BD(1)Cl1-O3 270, 271 1.984828210 - -0.808321879
3 BD(1)Cl1-O4 272, 273 1.984828209 - -0.808321879
4 BD(1)Cl1-O5 274, 275 1.984828210 - -0.808321879
5 CR(1)Cl1 276 1.999999969 - -100.482650637
6 CR(2)Cl1 277 1.999409927 - -10.533506527
7 CR(3)Cl1 278 1.999955446 - -7.326992520
8 CR(4)Cl1 279 1.999955446 - -7.326992520
9 CR(5)Cl1 280 1.999955446 - -7.326992520
10 CR(1)O2 281 1.999844991 - -18.795045166
11 CR(1)O3 282 1.999844991 - -18.795045166
12 CR(1)O4 283 1.999844991 - -18.795045166
13 CR(1)O5 284 1.999844990 - -18.795045156
14 LP(1)O2 285 1.988112615 - -0.686441059
15 LP(2)O2 286 1.842506309 - -0.130123572
16 LP(3)O2 287 1.842506309 - -0.130123572
17 LP(1)O3 288 1.988112615 - -0.686441059
18 LP(2)O3 289 1.842506309 - -0.130123572
19 LP(3)O3 290 1.842506309 - -0.130123572
20 LP(1)O4 291 1.988112615 - -0.686441059
21 LP(2)O4 292 1.842506309 - -0.130123572
22 LP(3)O4 293 1.842506309 - -0.130123572
23 LP(1)O5 294 1.988112614 - -0.686441058
24 LP(2)O5 295 1.842506309 - -0.130123572
25 LP(3)O5 296 1.842506309 - -0.130123572
26 RY*(1)Cl1 297 0.087904701 - 0.881082545
27 RY*(2)Cl1 298 0.087904701 - 0.881082545
28 RY*(3)Cl1 299 0.087904701 - 0.881082545
29 RY*(4)Cl1 300 0.052433465 - 0.784380601
30 RY*(5)Cl1 301 0.052433465 - 0.784380601
31 RY*(6)Cl1 302 0.004762785 - 3.300243776
32 RY*(7)Cl1 303 0.004762785 - 3.300243776
33 RY*(8)Cl1 304 0.004762785 - 3.300243776
34 RY*(9)Cl1 305 0.000331295 - 2.886150171
35 RY*(10)Cl1 306 0.000028652 - 0.576287825
36 RY*(11)Cl1 307 0.000028652 - 0.576287825
37 RY*(12)Cl1 308 0.000028652 - 0.576287825
38 RY*(13)Cl1 309 0.000000172 - 6.676143997
39 RY*(14)Cl1 310 0.000000172 - 6.676116022
40 RY*(15)Cl1 311 0.000001990 - 3.390924864
41 RY*(16)Cl1 312 -0.000000000 - 18.620051274
42 RY*(17)Cl1 313 -0.000000000 - 18.620051274
43 RY*(18)Cl1 314 0.000001139 - 2.897725966
44 RY*(19)Cl1 315 0.000000002 - 206.916403978
45 RY*(20)Cl1 316 0.000001139 - 2.897699779
46 RY*(21)Cl1 317 0.000000172 - 6.676142208
47 RY*(22)Cl1 318 0.000001139 - 2.897697990
48 RY*(23)Cl1 319 0.000002608 - 14.390766279
49 RY*(24)Cl1 320 -0.000000000 - 3.217026225
50 RY*(25)Cl1 321 -0.000000000 - 18.620051274
51 RY*(26)Cl1 322 -0.000000000 - 3.217026225
52 RY*(1)O2 323 0.001526239 - 0.930788903
53 RY*(2)O2 324 0.000860875 - 0.678449306
54 RY*(3)O2 325 0.000860875 - 0.678449306
55 RY*(4)O2 326 0.000304855 - 1.813273379
56 RY*(5)O2 327 0.000211526 - 2.700323728
57 RY*(6)O2 328 0.000144635 - 1.731226607
58 RY*(7)O2 329 0.000144635 - 1.731226606
59 RY*(8)O2 330 0.000119637 - 1.849746788
60 RY*(9)O2 331 0.000119637 - 1.849746788
61 RY*(10)O2 332 0.000004755 - 1.138581841
62 RY*(11)O2 333 0.000008640 - 2.013508262
63 RY*(12)O2 334 0.000002156 - 4.776685775
64 RY*(13)O2 335 0.000007601 - 2.031763632
65 RY*(14)O2 336 0.000000851 - 6.748194135
66 RY*(15)O2 337 0.000001960 - 4.789641674
67 RY*(16)O2 338 0.000000790 - 6.747037071
68 RY*(17)O2 339 0.000000020 - 49.834342036
69 RY*(18)O2 340 0.000000855 - 6.744149770
70 RY*(19)O2 341 0.000008386 - 2.049671145
71 RY*(20)O2 342 0.000000008 - 6.958677067
72 RY*(21)O2 343 0.000002140 - 4.778907530
73 RY*(22)O2 344 0.000000008 - 6.959015132
74 RY*(1)O3 345 0.001526239 - 0.930788903
75 RY*(2)O3 346 0.000860875 - 0.678449306
76 RY*(3)O3 347 0.000860875 - 0.678449306
77 RY*(4)O3 348 0.000304855 - 1.813273379
78 RY*(5)O3 349 0.000211526 - 2.700323728
79 RY*(6)O3 350 0.000144635 - 1.731226607
80 RY*(7)O3 351 0.000144635 - 1.731226606
81 RY*(8)O3 352 0.000119637 - 1.849746788
82 RY*(9)O3 353 0.000119637 - 1.849746788
83 RY*(10)O3 354 0.000004755 - 1.138581841
84 RY*(11)O3 355 0.000008640 - 2.013508262
85 RY*(12)O3 356 0.000002156 - 4.776685775
86 RY*(13)O3 357 0.000007601 - 2.031763632
87 RY*(14)O3 358 0.000000851 - 6.748194135
88 RY*(15)O3 359 0.000001960 - 4.789641673
89 RY*(16)O3 360 0.000000790 - 6.747037071
90 RY*(17)O3 361 0.000000020 - 49.834342036
91 RY*(18)O3 362 0.000000855 - 6.744149770
92 RY*(19)O3 363 0.000008386 - 2.049671145
93 RY*(20)O3 364 0.000000008 - 6.958677067
94 RY*(21)O3 365 0.000002140 - 4.778907529
95 RY*(22)O3 366 0.000000008 - 6.959015132
96 RY*(1)O4 367 0.001526239 - 0.930788903
97 RY*(2)O4 368 0.000860875 - 0.678449306
98 RY*(3)O4 369 0.000860875 - 0.678449306
99 RY*(4)O4 370 0.000304855 - 1.813273379
100 RY*(5)O4 371 0.000211526 - 2.700323727
101 RY*(6)O4 372 0.000144635 - 1.731226606
102 RY*(7)O4 373 0.000144635 - 1.731226606
103 RY*(8)O4 374 0.000119637 - 1.849746788
104 RY*(9)O4 375 0.000119637 - 1.849746788
105 RY*(10)O4 376 0.000004755 - 1.138581841
106 RY*(11)O4 377 0.000008640 - 2.013508262
107 RY*(12)O4 378 0.000002156 - 4.776685775
108 RY*(13)O4 379 0.000007601 - 2.031763632
109 RY*(14)O4 380 0.000000851 - 6.748194135
110 RY*(15)O4 381 0.000001960 - 4.789641673
111 RY*(16)O4 382 0.000000790 - 6.747037071
112 RY*(17)O4 383 0.000000020 - 49.834342036
113 RY*(18)O4 384 0.000000855 - 6.744149770
114 RY*(19)O4 385 0.000008386 - 2.049671145
115 RY*(20)O4 386 0.000000008 - 6.958677067
116 RY*(21)O4 387 0.000002140 - 4.778907530
117 RY*(22)O4 388 0.000000008 - 6.959015132
118 RY*(1)O5 389 0.001526239 - 0.930788903
119 RY*(2)O5 390 0.000860875 - 0.678449306
120 RY*(3)O5 391 0.000860875 - 0.678449306
121 RY*(4)O5 392 0.000304855 - 1.813273379
122 RY*(5)O5 393 0.000211526 - 2.700323728
123 RY*(6)O5 394 0.000144635 - 1.731226606
124 RY*(7)O5 395 0.000144635 - 1.731226606
125 RY*(8)O5 396 0.000119637 - 1.849746788
126 RY*(9)O5 397 0.000119637 - 1.849746788
127 RY*(10)O5 398 0.000004755 - 1.138581840
128 RY*(11)O5 399 0.000008640 - 2.013508262
129 RY*(12)O5 400 0.000002156 - 4.776685775
130 RY*(13)O5 401 0.000007601 - 2.031763632
131 RY*(14)O5 402 0.000000851 - 6.748194135
132 RY*(15)O5 403 0.000001960 - 4.789641673
133 RY*(16)O5 404 0.000000790 - 6.747037071
134 RY*(17)O5 405 0.000000020 - 49.834342036
135 RY*(18)O5 406 0.000000855 - 6.744149770
136 RY*(19)O5 407 0.000008386 - 2.049671145
137 RY*(20)O5 408 0.000000008 - 6.958677067
138 RY*(21)O5 409 0.000002140 - 4.778907529
139 RY*(22)O5 410 0.000000008 - 6.959015132
140 BD*(1)Cl1-O2 0.242227628 - 0.346527666
141 BD*(1)Cl1-O3 0.242227628 - 0.346527666
142 BD*(1)Cl1-O4 0.242227628 - 0.346527666
143 BD*(1)Cl1-O5 0.242227628 - 0.346527666

Quote

When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl.