WebMO Job Summary

122280: OSCl2 thionyl chloride, 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 Cl2OS
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -1393.90441769 Hartree
Dipole Moment 1.4427 Debye
Server class (123049)
CPU time 10.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.9128366 0.16387458953
b 2.6184663 0.08734263422
c 1.8382410 0.06131711959

Partial Charges

Atom Symbol Charge
1 S 0.521506  
2 O -0.364247  
3 Cl -0.078630  
4 Cl -0.078630  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.58531
2 - 2 - -101.58531
3 - 2 - -89.06688
4 - 2 - -19.2006
5 - 2 - -9.49855
6 - 2 - -9.49855
7 - 2 - -8.13572
8 - 2 - -7.26276
9 - 2 - -7.26276
10 - 2 - -7.2536
11 - 2 - -7.2536
12 - 2 - -7.2535
13 - 2 - -7.2535
14 - 2 - -6.09826
15 - 2 - -6.09817
16 - 2 - -6.09183
17 - 2 - -1.13707
18 - 2 - -0.89044
19 - 2 - -0.84854
20 - 2 - -0.69522
21 - 2 - -0.52085
22 - 2 - -0.5145
23 - 2 - -0.49311
24 - 2 - -0.38784
25 - 2 - -0.38117
26 - 2 - -0.36052
27 - 2 - -0.3495
28 - 2 - -0.33847
29 - 2 - -0.32619
30 - 0 - -0.12765
31 - 0 - -0.10984
32 - 0 - -0.02469
33 - 0 - 0.0067
34 - 0 - 0.03479
35 - 0 - 0.03687
36 - 0 - 0.05871
37 - 0 - 0.0621
38 - 0 - 0.08302
39 - 0 - 0.08727
40 - 0 - 0.0887
41 - 0 - 0.09511
42 - 0 - 0.11801
43 - 0 - 0.12823
44 - 0 - 0.15582
45 - 0 - 0.1906
46 - 0 - 0.20143
47 - 0 - 0.22463
48 - 0 - 0.22934
49 - 0 - 0.24313
50 - 0 - 0.271
51 - 0 - 0.28737
52 - 0 - 0.30933
53 - 0 - 0.32188
54 - 0 - 0.35239
55 - 0 - 0.3534
56 - 0 - 0.39653
57 - 0 - 0.4267
58 - 0 - 0.43042
59 - 0 - 0.43655
60 - 0 - 0.43858
61 - 0 - 0.4507
62 - 0 - 0.45422
63 - 0 - 0.46201
64 - 0 - 0.4682
65 - 0 - 0.50156
66 - 0 - 0.584
67 - 0 - 0.58746
68 - 0 - 0.6151
69 - 0 - 0.62257
70 - 0 - 0.64122
71 - 0 - 0.6999
72 - 0 - 0.76474
73 - 0 - 0.78802
74 - 0 - 1.03492
75 - 0 - 1.0669
76 - 0 - 1.07019
77 - 0 - 1.08291
78 - 0 - 1.12199
79 - 0 - 1.43671
80 - 0 - 1.44578
81 - 0 - 1.46218
82 - 0 - 1.60622
83 - 0 - 1.66475
84 - 0 - 1.71494
85 - 0 - 1.74757
86 - 0 - 1.74959
87 - 0 - 1.92936
88 - 0 - 2.04491
89 - 0 - 2.05844
90 - 0 - 2.09532
91 - 0 - 2.17273
92 - 0 - 2.22266
93 - 0 - 2.23808
94 - 0 - 2.24663
95 - 0 - 2.24919
96 - 0 - 2.3012
97 - 0 - 2.32286
98 - 0 - 2.32816
99 - 0 - 2.33211
100 - 0 - 2.39223
101 - 0 - 2.4135
102 - 0 - 2.44265
103 - 0 - 2.47791
104 - 0 - 2.519
105 - 0 - 2.54038
106 - 0 - 2.65317
107 - 0 - 2.75785
108 - 0 - 2.79382
109 - 0 - 4.93293
110 - 0 - 4.93374
111 - 0 - 5.07146
112 - 0 - 6.65769
113 - 0 - 6.67493
114 - 0 - 6.82156
115 - 0 - 6.83432
116 - 0 - 7.16444
117 - 0 - 8.02155
118 - 0 - 9.66496
119 - 0 - 9.67578
120 - 0 - 17.2015
121 - 0 - 17.29698
122 - 0 - 17.39584
123 - 0 - 25.79558
124 - 0 - 25.79691
125 - 0 - 25.80807
126 - 0 - 25.82701
127 - 0 - 26.33749
128 - 0 - 26.4125
129 - 0 - 49.80022
130 - 0 - 189.15914
131 - 0 - 215.64911
132 - 0 - 215.66598
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 S 1.25231  
2 O -0.81059  
3 Cl -0.22086  
4 Cl -0.22086  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 S1 Cor(1S) 1.999999867 - -87.979913017
2 S1 Cor(2S) 1.999625408 - -9.048943554
3 S1 Val(3S) 1.699785840 - -0.789464497
4 S1 Ryd(4S) 0.015829898 - 0.631599322
5 S1 Ryd(5S) 0.000575786 - 1.833356512
6 S1 Ryd(6S) 0.000016631 - 13.377167298
7 S1 Ryd(7S) 0.000000026 - 181.905790864
8 S1 Cor(2p) 1.999826811 - -6.084895628
9 S1 Val(3p) 1.033568727 - -0.261172275
10 S1 Ryd(5p) 0.007479279 - 0.636210266
11 S1 Ryd(6p) 0.001231495 - 1.161088613
12 S1 Ryd(4p) 0.000461141 - 0.507413055
13 S1 Ryd(7p) 0.000018975 - 17.089877881
14 S1 Cor(2p) 1.999911896 - -6.092782216
15 S1 Val(3p) 0.926631278 - -0.302383122
16 S1 Ryd(5p) 0.005104441 - 0.654859901
17 S1 Ryd(6p) 0.001887067 - 1.226514523
18 S1 Ryd(4p) 0.000376177 - 0.360925217
19 S1 Ryd(7p) 0.000007411 - 17.048998169
20 S1 Cor(2p) 1.999956488 - -6.094288802
21 S1 Val(3p) 0.922623851 - -0.318439951
22 S1 Ryd(5p) 0.002913812 - 0.664603458
23 S1 Ryd(6p) 0.001854873 - 1.215461889
24 S1 Ryd(4p) 0.000348962 - 0.384900364
25 S1 Ryd(7p) 0.000004884 - 17.043151116
26 S1 Ryd(3d) 0.020760912 - 0.598430633
27 S1 Ryd(4d) 0.000725746 - 2.119352629
28 S1 Ryd(3d) 0.020975839 - 0.463067361
29 S1 Ryd(4d) 0.000195471 - 2.112621113
30 S1 Ryd(3d) 0.037630894 - 0.457659783
31 S1 Ryd(4d) 0.000134565 - 2.321377617
32 S1 Ryd(3d) 0.029151865 - 0.556354181
33 S1 Ryd(4d) 0.000417394 - 2.182250942
34 S1 Ryd(3d) 0.017297735 - 0.456279964
35 S1 Ryd(4d) 0.000362411 - 2.140035157
36 O2 Cor(1S) 1.999809341 - -18.980494368
37 O2 Val(2S) 1.827000388 - -1.063473038
38 O2 Ryd(3S) 0.005470227 - 0.395400799
39 O2 Ryd(4S) 0.000461547 - 2.119090593
40 O2 Ryd(5S) 0.000000291 - 49.586848686
41 O2 Val(2p) 1.599082511 - -0.412701886
42 O2 Ryd(3p) 0.001002580 - 0.483686806
43 O2 Ryd(4p) 0.000607564 - 1.089277150
44 O2 Ryd(5p) 0.000082939 - 4.946135873
45 O2 Val(2p) 1.644941698 - -0.374207013
46 O2 Ryd(3p) 0.003933554 - 0.384521513
47 O2 Ryd(4p) 0.000151553 - 1.034471559
48 O2 Ryd(5p) 0.000037208 - 4.924296145
49 O2 Val(2p) 1.685304266 - -0.359192543
50 O2 Ryd(3p) 0.002647980 - 0.331587003
51 O2 Ryd(4p) 0.000097453 - 0.989361485
52 O2 Ryd(5p) 0.000008479 - 4.899105597
53 O2 Ryd(3d) 0.013874038 - 1.629459785
54 O2 Ryd(4d) 0.000019200 - 6.828331108
55 O2 Ryd(3d) 0.007259206 - 1.567390759
56 O2 Ryd(4d) 0.000015085 - 6.760868100
57 O2 Ryd(3d) 0.001796294 - 1.463567405
58 O2 Ryd(4d) 0.000011269 - 6.691266956
59 O2 Ryd(3d) 0.011620673 - 1.624862783
60 O2 Ryd(4d) 0.000026083 - 6.808998784
61 O2 Ryd(3d) 0.005329210 - 1.496314949
62 O2 Ryd(4d) 0.000002010 - 6.713174431
63 Cl3 Cor(1S) 1.999999968 - -100.550546145
64 Cl3 Cor(2S) 1.999913902 - -10.389070377
65 Cl3 Val(3S) 1.952780792 - -0.946768831
66 Cl3 Ryd(5S) 0.000561927 - 0.957171426
67 Cl3 Ryd(4S) 0.000197825 - 0.764979546
68 Cl3 Ryd(6S) 0.000000550 - 16.855189732
69 Cl3 Ryd(7S) 0.000000003 - 207.944014053
70 Cl3 Cor(2p) 1.999997926 - -7.252412744
71 Cl3 Val(3p) 1.957851824 - -0.353367213
72 Cl3 Ryd(4p) 0.000183831 - 0.297854776
73 Cl3 Ryd(5p) 0.000134736 - 0.418010588
74 Cl3 Ryd(6p) 0.000003049 - 2.617138702
75 Cl3 Ryd(7p) 0.000000227 - 25.283904547
76 Cl3 Cor(2p) 1.999990475 - -7.255795741
77 Cl3 Val(3p) 1.709268516 - -0.349811526
78 Cl3 Ryd(4p) 0.000611686 - 0.307298567
79 Cl3 Ryd(5p) 0.000147513 - 0.437621570
80 Cl3 Ryd(6p) 0.000016479 - 2.758299698
81 Cl3 Ryd(7p) 0.000000468 - 25.379968949
82 Cl3 Cor(2p) 1.999986040 - -7.257729216
83 Cl3 Val(3p) 1.587197188 - -0.348627120
84 Cl3 Ryd(4p) 0.000726269 - 0.322693981
85 Cl3 Ryd(5p) 0.000210250 - 0.447019717
86 Cl3 Ryd(6p) 0.000030022 - 2.842604164
87 Cl3 Ryd(7p) 0.000000811 - 25.432540685
88 Cl3 Ryd(3d) 0.001073031 - 0.490179880
89 Cl3 Ryd(4d) 0.000007559 - 2.354457598
90 Cl3 Ryd(3d) 0.001370884 - 0.507024178
91 Cl3 Ryd(4d) 0.000016491 - 2.364985330
92 Cl3 Ryd(3d) 0.004436164 - 0.752510072
93 Cl3 Ryd(4d) 0.000029724 - 2.468665568
94 Cl3 Ryd(3d) 0.001469035 - 0.531155945
95 Cl3 Ryd(4d) 0.000021148 - 2.366549453
96 Cl3 Ryd(3d) 0.002588660 - 0.582956506
97 Cl3 Ryd(4d) 0.000031777 - 2.411985210
98 Cl4 Cor(1S) 1.999999968 - -100.550546146
99 Cl4 Cor(2S) 1.999913902 - -10.389070376
100 Cl4 Val(3S) 1.952780792 - -0.946768831
101 Cl4 Ryd(5S) 0.000561927 - 0.957171426
102 Cl4 Ryd(4S) 0.000197825 - 0.764979546
103 Cl4 Ryd(6S) 0.000000550 - 16.855189719
104 Cl4 Ryd(7S) 0.000000003 - 207.944014066
105 Cl4 Cor(2p) 1.999997926 - -7.252412744
106 Cl4 Val(3p) 1.957851824 - -0.353367213
107 Cl4 Ryd(4p) 0.000183831 - 0.297854776
108 Cl4 Ryd(5p) 0.000134736 - 0.418010589
109 Cl4 Ryd(6p) 0.000003049 - 2.617138703
110 Cl4 Ryd(7p) 0.000000227 - 25.283904546
111 Cl4 Cor(2p) 1.999990475 - -7.255795741
112 Cl4 Val(3p) 1.709268516 - -0.349811526
113 Cl4 Ryd(4p) 0.000611686 - 0.307298567
114 Cl4 Ryd(5p) 0.000147513 - 0.437621570
115 Cl4 Ryd(6p) 0.000016479 - 2.758299699
116 Cl4 Ryd(7p) 0.000000468 - 25.379968948
117 Cl4 Cor(2p) 1.999986040 - -7.257729216
118 Cl4 Val(3p) 1.587197188 - -0.348627120
119 Cl4 Ryd(4p) 0.000726269 - 0.322693981
120 Cl4 Ryd(5p) 0.000210250 - 0.447019717
121 Cl4 Ryd(6p) 0.000030022 - 2.842604165
122 Cl4 Ryd(7p) 0.000000811 - 25.432540684
123 Cl4 Ryd(3d) 0.001073031 - 0.490179880
124 Cl4 Ryd(4d) 0.000007559 - 2.354457598
125 Cl4 Ryd(3d) 0.001370884 - 0.507024178
126 Cl4 Ryd(4d) 0.000016491 - 2.364985330
127 Cl4 Ryd(3d) 0.004436164 - 0.752510072
128 Cl4 Ryd(4d) 0.000029724 - 2.468665568
129 Cl4 Ryd(3d) 0.001469035 - 0.531155945
130 Cl4 Ryd(4d) 0.000021148 - 2.366549453
131 Cl4 Ryd(3d) 0.002588660 - 0.582956506
132 Cl4 Ryd(4d) 0.000031777 - 2.411985210

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)S1(O2) 1s(17.76%)p4.55(80.75%)d0.08(1.49%) 0.676488057 - -0.174849288
2 BD(1)O2(S1) 2s(27.26%)p2.62(71.35%)d0.05(1.39%) 1.380369106 - -0.632244754
3 BD(1)S1(Cl3) 1s(5.00%)p18.56(92.74%)d0.45(2.27%) 0.964479427 - -0.329499245
4 BD(1)Cl3(S1) 3s(6.54%)p14.23(93.01%)d0.07(0.45%) 1.309428734 - -0.373677901
5 BD(1)S1(Cl4) 1s(5.00%)p18.56(92.74%)d0.45(2.27%) 0.964479427 - -0.329499245
6 BD(1)Cl4(S1) 4s(6.54%)p14.23(93.01%)d0.07(0.45%) 1.309428734 - -0.373677901
7 CR(1)S1 s(100.00%) 1.999999868 - -87.979917567
8 CR(2)S1 s(100.00%) 1.999624808 - -9.048812445
9 CR(3)S1 s(0.00%)p1.00(100.00%) 1.999826932 - -6.084883785
10 CR(4)S1 s(0.00%)p1.00(100.00%) 1.999911602 - -6.092773410
11 CR(5)S1 s(0.00%)p1.00(100.00%) 1.999956040 - -6.094279189
12 CR(1)O2 s(100.00%) 1.999809202 - -18.980891477
13 CR(1)Cl3 s(100.00%) 1.999999968 - -100.550547252
14 CR(2)Cl3 s(100.00%)p0.00(0.00%) 1.999913694 - -10.389144942
15 CR(3)Cl3 s(0.00%)p1.00(100.00%) 1.999997920 - -7.252409763
16 CR(4)Cl3 s(0.00%)p1.00(100.00%) 1.999990452 - -7.255793381
17 CR(5)Cl3 s(0.00%)p1.00(100.00%) 1.999985924 - -7.257717908
18 CR(1)Cl4 s(100.00%) 1.999999968 - -100.550547252
19 CR(2)Cl4 s(100.00%)p0.00(0.00%) 1.999913694 - -10.389144942
20 CR(3)Cl4 s(0.00%)p1.00(100.00%) 1.999997920 - -7.252409763
21 CR(4)Cl4 s(0.00%)p1.00(100.00%) 1.999990452 - -7.255793381
22 CR(5)Cl4 s(0.00%)p1.00(100.00%) 1.999985924 - -7.257717908
23 LP(1)S1 s(73.66%)p0.36(26.26%)d0.00(0.08%) 1.995346743 - -0.730766963
24 LP(1)O2 s(71.94%)p0.39(27.97%)d0.00(0.09%) 1.995979928 - -0.858378171
25 LP(2)O2 s(0.90%)p99.99(98.58%)d0.58(0.52%) 1.730163106 - -0.370474134
26 LP(3)O2 s(0.00%)p1.00(99.47%)d0.01(0.53%) 1.694432361 - -0.363221736
27 LP(1)Cl3 s(91.93%)p0.09(8.07%)d0.00(0.00%) 1.999038782 - -0.903208700
28 LP(2)Cl3 s(1.05%)p93.92(98.87%)d0.08(0.08%) 1.959103519 - -0.359676837
29 LP(3)Cl3 s(0.45%)p99.99(99.46%)d0.19(0.09%) 1.948447893 - -0.356566133
30 LP(1)Cl4 s(91.93%)p0.09(8.07%)d0.00(0.00%) 1.999038782 - -0.903208700
31 LP(2)Cl4 s(1.05%)p93.92(98.87%)d0.08(0.08%) 1.959103519 - -0.359676837
32 LP(3)Cl4 s(0.45%)p99.99(99.46%)d0.19(0.09%) 1.948447893 - -0.356566133
33 RY*(1)S1 s(0.00%)p1.00(8.60%)d10.62(91.40%) 0.054387723 - 0.449947925
34 RY*(2)S1 s(7.19%)p1.06(7.59%)d11.85(85.22%) 0.042721551 - 0.476035639
35 RY*(3)S1 s(3.92%)p7.56(29.61%)d16.97(66.48%) 0.022792131 - 0.568388863
36 RY*(4)S1 s(8.18%)p0.82(6.72%)d10.41(85.10%) 0.013723268 - 0.388606379
37 RY*(5)S1 s(0.00%)p1.00(13.27%)d6.54(86.73%) 0.009413685 - 0.326664489
38 RY*(6)S1 s(8.75%)p6.26(54.76%)d4.17(36.49%) 0.002878723 - 1.231805587
39 RY*(7)S1 s(0.00%)p1.00(89.63%)d0.12(10.37%) 0.000866008 - 1.386189092
40 RY*(8)S1 s(36.51%)p1.59(58.06%)d0.15(5.44%) 0.000542215 - 1.326284900
41 RY*(9)S1 s(0.00%)p1.00(74.78%)d0.34(25.22%) 0.000165060 - 0.866949061
42 RY*(10)S1 s(2.93%)p30.93(90.77%)d2.14(6.29%) 0.000012212 - 1.503058994
43 RY*(11)S1 s(0.10%)p99.99(98.79%)d10.88(1.11%) 0.000008758 - 0.446948278
44 RY*(12)S1 s(6.68%)p13.32(89.00%)d0.65(4.32%) 0.000010928 - 1.446875195
45 RY*(13)S1 s(1.44%)p67.05(96.50%)d1.43(2.06%) 0.000012498 - 0.963483298
46 RY*(14)S1 s(0.38%)p8.87(3.38%)d99.99(96.23%) 0.000011344 - 2.697293514
47 RY*(15)S1 s(0.10%)p99.99(98.07%)d18.66(1.83%) 0.000000047 - 15.989804680
48 RY*(16)S1 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000255 - 16.844824799
49 RY*(17)S1 s(92.81%)p0.07(6.07%)d0.01(1.12%) 0.000000325 - 12.228757820
50 RY*(18)S1 s(0.13%)p5.92(0.74%)d99.99(99.13%) 0.000008132 - 2.098132005
51 RY*(19)S1 s(31.98%)p2.01(64.35%)d0.11(3.68%) 0.000004458 - 1.115964310
52 RY*(20)S1 s(0.00%)p1.00(22.37%)d3.47(77.63%) 0.000005481 - 1.734881900
53 RY*(21)S1 s(0.64%)p99.99(96.82%)d3.97(2.54%) 0.000000043 - 16.092781387
54 RY*(22)S1 s(0.00%)p1.00(4.59%)d20.78(95.41%) 0.000003179 - 2.278973593
55 RY*(23)S1 s(99.99%)p0.00(0.00%)d0.00(0.00%) 0.000000003 - 181.878962846
56 RY*(24)S1 s(0.00%)p1.00(90.17%)d0.11(9.83%) 0.000000684 - 0.750870546
57 RY*(25)S1 s(96.87%)p0.03(2.74%)d0.00(0.39%) 0.000006740 - 1.804266254
58 RY*(26)S1 s(0.01%)p1.00(0.16%)d99.99(99.83%) 0.000005504 - 2.145594552
59 RY*(1)O2 s(31.57%)p2.13(67.24%)d0.04(1.19%) 0.005116565 - 0.594737596
60 RY*(2)O2 s(0.00%)p1.00(98.78%)d0.01(1.22%) 0.002595645 - 0.500532105
61 RY*(3)O2 s(32.25%)p1.31(42.35%)d0.79(25.40%) 0.001385653 - 0.665231888
62 RY*(4)O2 s(26.88%)p1.53(41.21%)d1.19(31.91%) 0.000373610 - 0.883185815
63 RY*(5)O2 s(17.37%)p3.28(57.05%)d1.47(25.58%) 0.000144635 - 1.644144118
64 RY*(6)O2 s(1.79%)p22.13(39.55%)d32.82(58.66%) 0.000077071 - 1.479347338
65 RY*(7)O2 s(0.00%)p1.00(12.11%)d7.26(87.89%) 0.000064180 - 2.004779097
66 RY*(8)O2 s(0.00%)p1.00(93.28%)d0.07(6.72%) 0.000042146 - 1.096083742
67 RY*(9)O2 s(5.13%)p12.49(64.11%)d5.99(30.76%) 0.000014970 - 1.117208342
68 RY*(10)O2 s(42.29%)p1.24(52.51%)d0.12(5.20%) 0.000006746 - 1.141364507
69 RY*(11)O2 s(0.20%)p99.99(99.06%)d3.76(0.74%) 0.000003434 - 4.721069050
70 RY*(12)O2 s(0.00%)p1.00(87.28%)d0.15(12.72%) 0.000000147 - 4.402220888
71 RY*(13)O2 s(33.21%)p0.89(29.68%)d1.12(37.11%) 0.000006951 - 1.793121421
72 RY*(14)O2 s(0.15%)p6.99(1.01%)d99.99(98.84%) 0.000000012 - 6.790062469
73 RY*(15)O2 s(0.00%)p1.00(5.47%)d17.30(94.53%) 0.000005391 - 1.521320705
74 RY*(16)O2 s(0.00%)p1.00(1.51%)d65.09(98.49%) 0.000000026 - 6.621917620
75 RY*(17)O2 s(2.43%)p39.68(96.28%)d0.53(1.29%) 0.000000211 - 4.705866101
76 RY*(18)O2 s(0.00%)p1.00(2.10%)d46.68(97.90%) 0.000000136 - 6.560322340
77 RY*(19)O2 s(6.51%)p1.46(9.48%)d12.91(84.01%) 0.000001138 - 1.514863243
78 RY*(20)O2 s(0.19%)p10.99(2.12%)d99.99(97.69%) 0.000000247 - 6.714511588
79 RY*(21)O2 s(99.84%)p0.00(0.12%)d0.00(0.04%) 0.000000008 - 49.587416923
80 RY*(22)O2 s(0.10%)p3.01(0.31%)d99.99(99.59%) 0.000000022 - 6.723852796
81 RY*(1)Cl3 s(18.39%)p1.42(26.03%)d3.02(55.58%) 0.002395161 - 0.609940043
82 RY*(2)Cl3 s(1.56%)p20.14(31.39%)d43.03(67.05%) 0.001111322 - 0.453598535
83 RY*(3)Cl3 s(1.40%)p13.06(18.31%)d57.27(80.29%) 0.000689245 - 0.549281290
84 RY*(4)Cl3 s(52.43%)p0.58(30.25%)d0.33(17.31%) 0.000240133 - 0.540243863
85 RY*(5)Cl3 s(0.24%)p99.99(56.49%)d99.99(43.27%) 0.000227375 - 0.438437273
86 RY*(6)Cl3 s(8.58%)p7.31(62.74%)d3.34(28.68%) 0.000168665 - 1.048047869
87 RY*(7)Cl3 s(14.62%)p1.45(21.25%)d4.39(64.12%) 0.000075316 - 0.957344714
88 RY*(8)Cl3 s(6.34%)p8.73(55.36%)d6.04(38.29%) 0.000014941 - 0.779272913
89 RY*(9)Cl3 s(38.68%)p1.35(52.19%)d0.24(9.13%) 0.000001242 - 0.711129066
90 RY*(10)Cl3 s(99.47%)p0.00(0.22%)d0.00(0.31%) 0.000000154 - 17.008957739
91 RY*(11)Cl3 s(3.90%)p23.68(92.39%)d0.95(3.71%) 0.000000676 - 2.438733288
92 RY*(12)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000034 - 25.361564164
93 RY*(13)Cl3 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.952189057
94 RY*(14)Cl3 s(9.24%)p7.47(69.04%)d2.35(21.71%) 0.000009919 - 0.533936348
95 RY*(15)Cl3 s(6.18%)p14.36(88.66%)d0.84(5.16%) 0.000000219 - 2.423650237
96 RY*(16)Cl3 s(0.02%)p99.99(99.92%)d2.82(0.06%) 0.000000025 - 25.403796763
97 RY*(17)Cl3 s(2.08%)p41.97(87.51%)d4.99(10.41%) 0.000003190 - 0.405481343
98 RY*(18)Cl3 s(0.03%)p11.49(0.33%)d99.99(99.65%) 0.000000108 - 2.349715982
99 RY*(19)Cl3 s(9.11%)p4.69(42.78%)d5.28(48.11%) 0.000003771 - 0.466101899
100 RY*(20)Cl3 s(0.71%)p1.25(0.88%)d99.99(98.41%) 0.000000336 - 2.337394074
101 RY*(21)Cl3 s(0.07%)p99.99(99.78%)d2.25(0.15%) 0.000000233 - 2.581696792
102 RY*(22)Cl3 s(2.84%)p1.31(3.71%)d32.93(93.46%) 0.000000605 - 2.243973974
103 RY*(23)Cl3 s(22.47%)p2.59(58.15%)d0.86(19.38%) 0.000005881 - 0.451236791
104 RY*(24)Cl3 s(0.64%)p2.15(1.37%)d99.99(98.00%) 0.000000702 - 2.305865691
105 RY*(25)Cl3 s(0.01%)p1.00(99.95%)d0.00(0.05%) 0.000000032 - 25.233240731
106 RY*(26)Cl3 s(1.01%)p1.90(1.92%)d95.66(97.06%) 0.000000576 - 2.306563909
107 RY*(1)Cl4 s(18.39%)p1.42(26.03%)d3.02(55.58%) 0.002395161 - 0.609940043
108 RY*(2)Cl4 s(1.56%)p20.14(31.39%)d43.03(67.05%) 0.001111322 - 0.453598535
109 RY*(3)Cl4 s(1.40%)p13.06(18.31%)d57.27(80.29%) 0.000689245 - 0.549281290
110 RY*(4)Cl4 s(52.43%)p0.58(30.25%)d0.33(17.31%) 0.000240133 - 0.540243862
111 RY*(5)Cl4 s(0.24%)p99.99(56.49%)d99.99(43.27%) 0.000227375 - 0.438437273
112 RY*(6)Cl4 s(8.58%)p7.31(62.74%)d3.34(28.68%) 0.000168665 - 1.048047869
113 RY*(7)Cl4 s(14.62%)p1.45(21.25%)d4.39(64.12%) 0.000075316 - 0.957344714
114 RY*(8)Cl4 s(6.34%)p8.73(55.36%)d6.04(38.29%) 0.000014941 - 0.779272913
115 RY*(9)Cl4 s(38.68%)p1.35(52.19%)d0.24(9.13%) 0.000001242 - 0.711129065
116 RY*(10)Cl4 s(99.47%)p0.00(0.22%)d0.00(0.31%) 0.000000154 - 17.008957727
117 RY*(11)Cl4 s(3.90%)p23.68(92.39%)d0.95(3.71%) 0.000000676 - 2.438733288
118 RY*(12)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000034 - 25.361564163
119 RY*(13)Cl4 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.952189071
120 RY*(14)Cl4 s(9.24%)p7.47(69.04%)d2.35(21.71%) 0.000009919 - 0.533936348
121 RY*(15)Cl4 s(6.18%)p14.36(88.66%)d0.84(5.16%) 0.000000219 - 2.423650238
122 RY*(16)Cl4 s(0.02%)p99.99(99.92%)d2.82(0.06%) 0.000000025 - 25.403796762
123 RY*(17)Cl4 s(2.08%)p41.97(87.51%)d4.99(10.41%) 0.000003190 - 0.405481343
124 RY*(18)Cl4 s(0.03%)p11.49(0.33%)d99.99(99.65%) 0.000000108 - 2.349715982
125 RY*(19)Cl4 s(9.11%)p4.69(42.78%)d5.28(48.11%) 0.000003771 - 0.466101899
126 RY*(20)Cl4 s(0.71%)p1.25(0.88%)d99.99(98.41%) 0.000000336 - 2.337394074
127 RY*(21)Cl4 s(0.07%)p99.99(99.78%)d2.25(0.15%) 0.000000233 - 2.581696793
128 RY*(22)Cl4 s(2.84%)p1.31(3.71%)d32.93(93.46%) 0.000000605 - 2.243973974
129 RY*(23)Cl4 s(22.47%)p2.59(58.15%)d0.86(19.38%) 0.000005881 - 0.451236791
130 RY*(24)Cl4 s(0.64%)p2.15(1.37%)d99.99(98.00%) 0.000000702 - 2.305865691
131 RY*(25)Cl4 s(0.01%)p1.00(99.95%)d0.00(0.05%) 0.000000032 - 25.233240730
132 RY*(26)Cl4 s(1.01%)p1.90(1.92%)d95.66(97.06%) 0.000000576 - 2.306563909

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)S1-O2 1294, 1295 1.996087029 - -1.038913764
2 BD(1)S1-Cl3 1296, 1297 1.991832985 - -0.589912599
3 BD(1)S1-Cl4 1298, 1299 1.991832985 - -0.589912599
4 CR(1)S1 1300 1.999999868 - -87.979917567
5 CR(2)S1 1301 1.999624808 - -9.048812445
6 CR(3)S1 1302 1.999826932 - -6.084883785
7 CR(4)S1 1303 1.999911602 - -6.092773410
8 CR(5)S1 1304 1.999956040 - -6.094279189
9 CR(1)O2 1305 1.999809201 - -18.980891467
10 CR(1)Cl3 1306 1.999999968 - -100.550547252
11 CR(2)Cl3 1307 1.999913693 - -10.389144937
12 CR(3)Cl3 1308 1.999997920 - -7.252409763
13 CR(4)Cl3 1309 1.999990452 - -7.255793381
14 CR(5)Cl3 1310 1.999985924 - -7.257717908
15 CR(1)Cl4 1311 1.999999968 - -100.550547252
16 CR(2)Cl4 1312 1.999913693 - -10.389144936
17 CR(3)Cl4 1313 1.999997920 - -7.252409763
18 CR(4)Cl4 1314 1.999990452 - -7.255793381
19 CR(5)Cl4 1315 1.999985924 - -7.257717908
20 LP(1)S1 1316 1.995346743 - -0.730766963
21 LP(1)O2 1317 1.995979927 - -0.858378171
22 LP(2)O2 1318 1.730163106 - -0.370474134
23 LP(3)O2 1319 1.694432361 - -0.363221736
24 LP(1)Cl3 1320 1.999038782 - -0.903208700
25 LP(2)Cl3 1321 1.959103518 - -0.359676837
26 LP(3)Cl3 1322 1.948447893 - -0.356566133
27 LP(1)Cl4 1323 1.999038782 - -0.903208700
28 LP(2)Cl4 1324 1.959103518 - -0.359676837
29 LP(3)Cl4 1325 1.948447893 - -0.356566133
30 RY*(1)S1 1326 0.054387723 - 0.449947925
31 RY*(2)S1 1327 0.042721551 - 0.476035639
32 RY*(3)S1 1328 0.022792131 - 0.568388863
33 RY*(4)S1 1329 0.013723268 - 0.388606379
34 RY*(5)S1 1330 0.009413685 - 0.326664489
35 RY*(6)S1 1331 0.002878723 - 1.231805587
36 RY*(7)S1 1332 0.000866008 - 1.386189092
37 RY*(8)S1 1333 0.000542215 - 1.326284900
38 RY*(9)S1 1334 0.000165060 - 0.866949061
39 RY*(10)S1 1335 0.000012212 - 1.503058994
40 RY*(11)S1 1336 0.000008758 - 0.446948278
41 RY*(12)S1 1337 0.000010928 - 1.446875195
42 RY*(13)S1 1338 0.000012498 - 0.963483298
43 RY*(14)S1 1339 0.000011344 - 2.697293514
44 RY*(15)S1 1340 0.000000047 - 15.989804680
45 RY*(16)S1 1341 0.000000255 - 16.844824799
46 RY*(17)S1 1342 0.000000325 - 12.228757820
47 RY*(18)S1 1343 0.000008132 - 2.098132005
48 RY*(19)S1 1344 0.000004458 - 1.115964310
49 RY*(20)S1 1345 0.000005481 - 1.734881900
50 RY*(21)S1 1346 0.000000043 - 16.092781387
51 RY*(22)S1 1347 0.000003179 - 2.278973593
52 RY*(23)S1 1348 0.000000003 - 181.878962846
53 RY*(24)S1 1349 0.000000684 - 0.750870546
54 RY*(25)S1 1350 0.000006740 - 1.804266254
55 RY*(26)S1 1351 0.000005504 - 2.145594552
56 RY*(1)O2 1352 0.005116565 - 0.594737596
57 RY*(2)O2 1353 0.002595645 - 0.500532105
58 RY*(3)O2 1354 0.001385653 - 0.665231888
59 RY*(4)O2 1355 0.000373610 - 0.883185815
60 RY*(5)O2 1356 0.000144635 - 1.644144118
61 RY*(6)O2 1357 0.000077071 - 1.479347338
62 RY*(7)O2 1358 0.000064180 - 2.004779097
63 RY*(8)O2 1359 0.000042146 - 1.096083742
64 RY*(9)O2 1360 0.000014970 - 1.117208342
65 RY*(10)O2 1361 0.000006746 - 1.141364507
66 RY*(11)O2 1362 0.000003434 - 4.721069050
67 RY*(12)O2 1363 0.000000147 - 4.402220888
68 RY*(13)O2 1364 0.000006951 - 1.793121421
69 RY*(14)O2 1365 0.000000012 - 6.790062469
70 RY*(15)O2 1366 0.000005391 - 1.521320705
71 RY*(16)O2 1367 0.000000026 - 6.621917620
72 RY*(17)O2 1368 0.000000211 - 4.705866101
73 RY*(18)O2 1369 0.000000136 - 6.560322340
74 RY*(19)O2 1370 0.000001138 - 1.514863243
75 RY*(20)O2 1371 0.000000247 - 6.714511588
76 RY*(21)O2 1372 0.000000008 - 49.587416923
77 RY*(22)O2 1373 0.000000022 - 6.723852796
78 RY*(1)Cl3 1374 0.002395161 - 0.609940043
79 RY*(2)Cl3 1375 0.001111322 - 0.453598535
80 RY*(3)Cl3 1376 0.000689245 - 0.549281290
81 RY*(4)Cl3 1377 0.000240133 - 0.540243863
82 RY*(5)Cl3 1378 0.000227375 - 0.438437273
83 RY*(6)Cl3 1379 0.000168665 - 1.048047869
84 RY*(7)Cl3 1380 0.000075316 - 0.957344714
85 RY*(8)Cl3 1381 0.000014941 - 0.779272913
86 RY*(9)Cl3 1382 0.000001242 - 0.711129066
87 RY*(10)Cl3 1383 0.000000154 - 17.008957739
88 RY*(11)Cl3 1384 0.000000676 - 2.438733288
89 RY*(12)Cl3 1385 0.000000034 - 25.361564164
90 RY*(13)Cl3 1386 0.000000001 - 207.952189057
91 RY*(14)Cl3 1387 0.000009919 - 0.533936348
92 RY*(15)Cl3 1388 0.000000219 - 2.423650237
93 RY*(16)Cl3 1389 0.000000025 - 25.403796763
94 RY*(17)Cl3 1390 0.000003190 - 0.405481343
95 RY*(18)Cl3 1391 0.000000108 - 2.349715982
96 RY*(19)Cl3 1392 0.000003771 - 0.466101899
97 RY*(20)Cl3 1393 0.000000336 - 2.337394074
98 RY*(21)Cl3 1394 0.000000233 - 2.581696792
99 RY*(22)Cl3 1395 0.000000605 - 2.243973974
100 RY*(23)Cl3 1396 0.000005881 - 0.451236791
101 RY*(24)Cl3 1397 0.000000702 - 2.305865691
102 RY*(25)Cl3 1398 0.000000032 - 25.233240731
103 RY*(26)Cl3 1399 0.000000576 - 2.306563909
104 RY*(1)Cl4 1400 0.002395161 - 0.609940043
105 RY*(2)Cl4 1401 0.001111322 - 0.453598535
106 RY*(3)Cl4 1402 0.000689245 - 0.549281290
107 RY*(4)Cl4 1403 0.000240133 - 0.540243862
108 RY*(5)Cl4 1404 0.000227375 - 0.438437273
109 RY*(6)Cl4 1405 0.000168665 - 1.048047869
110 RY*(7)Cl4 1406 0.000075316 - 0.957344714
111 RY*(8)Cl4 1407 0.000014941 - 0.779272913
112 RY*(9)Cl4 1408 0.000001242 - 0.711129065
113 RY*(10)Cl4 1409 0.000000154 - 17.008957727
114 RY*(11)Cl4 1410 0.000000676 - 2.438733288
115 RY*(12)Cl4 1411 0.000000034 - 25.361564163
116 RY*(13)Cl4 1412 0.000000001 - 207.952189071
117 RY*(14)Cl4 1413 0.000009919 - 0.533936348
118 RY*(15)Cl4 1414 0.000000219 - 2.423650238
119 RY*(16)Cl4 1415 0.000000025 - 25.403796762
120 RY*(17)Cl4 1416 0.000003190 - 0.405481343
121 RY*(18)Cl4 1417 0.000000108 - 2.349715982
122 RY*(19)Cl4 1418 0.000003771 - 0.466101899
123 RY*(20)Cl4 1419 0.000000336 - 2.337394074
124 RY*(21)Cl4 1420 0.000000233 - 2.581696793
125 RY*(22)Cl4 1421 0.000000605 - 2.243973974
126 RY*(23)Cl4 1422 0.000005881 - 0.451236791
127 RY*(24)Cl4 1423 0.000000702 - 2.305865691
128 RY*(25)Cl4 1424 0.000000032 - 25.233240730
129 RY*(26)Cl4 1425 0.000000576 - 2.306563909
130 BD*(1)S1-O2 0.060770134 - 0.231819722
131 BD*(1)S1-Cl3 0.282075175 - -0.113264547
132 BD*(1)S1-Cl4 0.282075175 - -0.113264547

Quote

SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET