WebMO Job Summary

672949: H2OCl(+1) UW-Bootcamp protonated hypochlorous acid, 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
Stoichiometry ClH2O(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -536.265050906 Hartree
Dipole Moment 3.9014 Debye
Server batch (686286)
CPU time 31.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 300.5046594 10.02375648156
b 12.8511925 0.42866963985
c 12.5453024 0.41846624440

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.88947 Ha
2 - 2 - -19.57571 Ha
3 - 2 - -9.79692 Ha
4 - 2 - -7.57025 Ha
5 - 2 - -7.54795 Ha
6 - 2 - -7.5475 Ha
7 - 2 - -1.44682 Ha
8 - 2 - -1.11111 Ha
9 - 2 - -0.9398 Ha
10 - 2 - -0.83898 Ha
11 - 2 - -0.75926 Ha
12 - 2 - -0.60582 Ha
13 - 2 - -0.59137 Ha
14 - 0 - -0.40986 Ha
15 - 0 - -0.24633 Ha
16 - 0 - -0.18449 Ha
17 - 0 - -0.12621 Ha
18 - 0 - -0.09828 Ha
19 - 0 - -0.07565 Ha
20 - 0 - -0.06958 Ha
21 - 0 - -0.04802 Ha
22 - 0 - -0.03837 Ha
23 - 0 - -0.03563 Ha
24 - 0 - 0.05366 Ha
25 - 0 - 0.1276 Ha
26 - 0 - 0.16646 Ha
27 - 0 - 0.19003 Ha
28 - 0 - 0.20157 Ha
29 - 0 - 0.20662 Ha
30 - 0 - 0.22469 Ha
31 - 0 - 0.24394 Ha
32 - 0 - 0.2509 Ha
33 - 0 - 0.27273 Ha
34 - 0 - 0.35306 Ha
35 - 0 - 0.61401 Ha
36 - 0 - 0.66842 Ha
37 - 0 - 0.67714 Ha
38 - 0 - 0.75208 Ha
39 - 0 - 0.85174 Ha
40 - 0 - 0.96812 Ha
41 - 0 - 1.07195 Ha
42 - 0 - 1.28314 Ha
43 - 0 - 1.29165 Ha
44 - 0 - 1.36425 Ha
45 - 0 - 1.52968 Ha
46 - 0 - 1.66026 Ha
47 - 0 - 1.68078 Ha
48 - 0 - 1.90223 Ha
49 - 0 - 2.00291 Ha
50 - 0 - 2.01179 Ha
51 - 0 - 2.04633 Ha
52 - 0 - 2.05234 Ha
53 - 0 - 2.12511 Ha
54 - 0 - 2.15526 Ha
55 - 0 - 2.16536 Ha
56 - 0 - 2.21035 Ha
57 - 0 - 2.25247 Ha
58 - 0 - 2.4155 Ha
59 - 0 - 2.58012 Ha
60 - 0 - 2.58859 Ha
61 - 0 - 4.56111 Ha
62 - 0 - 4.90544 Ha
63 - 0 - 5.37482 Ha
64 - 0 - 6.43331 Ha
65 - 0 - 6.48187 Ha
66 - 0 - 6.5041 Ha
67 - 0 - 6.70033 Ha
68 - 0 - 6.70134 Ha
69 - 0 - 9.3376 Ha
70 - 0 - 25.48594 Ha
71 - 0 - 25.52458 Ha
72 - 0 - 26.22099 Ha
73 - 0 - 49.46352 Ha
74 - 0 - 215.29071 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.63009  
2 H 0.58218  
3 H 0.58218  
4 Cl 0.46574  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 O1 Cor(1S) 1.999721520 - -19.399763423 Hartree
2 O1 Val(2S) 1.711825604 - -1.358449974 Hartree
3 O1 Ryd(3S) 0.001319487 - 0.494800970 Hartree
4 O1 Ryd(4S) 0.000101390 - 1.333336349 Hartree
5 O1 Ryd(5S) 0.000000558 - 49.060669226 Hartree
6 O1 Val(2p) 1.867028184 - -0.725447855 Hartree
7 O1 Ryd(3p) 0.001053980 - -0.000989484 Hartree
8 O1 Ryd(4p) 0.000279468 - 0.672119310 Hartree
9 O1 Ryd(5p) 0.000044548 - 4.659929976 Hartree
10 O1 Val(2p) 1.452468474 - -0.728207045 Hartree
11 O1 Ryd(3p) 0.000813732 - 0.061770103 Hartree
12 O1 Ryd(4p) 0.000571888 - 0.741229588 Hartree
13 O1 Ryd(5p) 0.000008143 - 4.616108034 Hartree
14 O1 Val(2p) 1.572332593 - -0.725991404 Hartree
15 O1 Ryd(3p) 0.000229914 - 0.123129523 Hartree
16 O1 Ryd(4p) 0.001067016 - 0.646792193 Hartree
17 O1 Ryd(5p) 0.000002238 - 5.033844345 Hartree
18 O1 Ryd(3d) 0.003512370 - 1.063510192 Hartree
19 O1 Ryd(4d) 0.000006768 - 6.354782021 Hartree
20 O1 Ryd(3d) 0.006351669 - 1.470435316 Hartree
21 O1 Ryd(4d) 0.000023670 - 6.504681283 Hartree
22 O1 Ryd(3d) 0.001671698 - 1.196229919 Hartree
23 O1 Ryd(4d) 0.000015021 - 6.410818635 Hartree
24 O1 Ryd(3d) 0.006872688 - 1.106714736 Hartree
25 O1 Ryd(4d) 0.000048777 - 6.434351550 Hartree
26 O1 Ryd(3d) 0.002718480 - 1.221154925 Hartree
27 O1 Ryd(4d) 0.000002073 - 6.444206051 Hartree
28 H2 Val(1S) 0.415752573 - -0.207779454 Hartree
29 H2 Ryd(3S) 0.000956494 - 1.054959300 Hartree
30 H2 Ryd(2S) 0.000198402 - 1.039726125 Hartree
31 H2 Ryd(2p) 0.000436096 - 1.770934799 Hartree
32 H2 Ryd(2p) 0.000260583 - 1.723029509 Hartree
33 H2 Ryd(2p) 0.000220628 - 2.257647431 Hartree
34 H3 Val(1S) 0.415752573 - -0.207779454 Hartree
35 H3 Ryd(3S) 0.000956494 - 1.054959300 Hartree
36 H3 Ryd(2S) 0.000198402 - 1.039726125 Hartree
37 H3 Ryd(2p) 0.000436096 - 1.770934799 Hartree
38 H3 Ryd(2p) 0.000260583 - 1.723029509 Hartree
39 H3 Ryd(2p) 0.000220628 - 2.257647431 Hartree
40 Cl4 Cor(1S) 1.999999933 - -100.972911417 Hartree
41 Cl4 Cor(2S) 1.999934693 - -10.602993145 Hartree
42 Cl4 Val(3S) 1.952469011 - -1.168591846 Hartree
43 Cl4 Ryd(5S) 0.000875858 - 0.803946124 Hartree
44 Cl4 Ryd(4S) 0.000038040 - 0.376627424 Hartree
45 Cl4 Ryd(6S) 0.000001163 - 16.067035231 Hartree
46 Cl4 Ryd(7S) 0.000000002 - 208.017695427 Hartree
47 Cl4 Cor(2p) 1.999997235 - -7.546692498 Hartree
48 Cl4 Val(3p) 1.995842530 - -0.605144299 Hartree
49 Cl4 Ryd(4p) 0.000341603 - 0.261983950 Hartree
50 Cl4 Ryd(5p) 0.000086702 - 0.446599905 Hartree
51 Cl4 Ryd(6p) 0.000001145 - 4.886551292 Hartree
52 Cl4 Ryd(7p) 0.000000176 - 22.055139902 Hartree
53 Cl4 Cor(2p) 1.999988559 - -7.567979030 Hartree
54 Cl4 Val(3p) 0.579102119 - -0.543678351 Hartree
55 Cl4 Ryd(4p) 0.002829784 - 0.337505255 Hartree
56 Cl4 Ryd(5p) 0.000039258 - 0.500503211 Hartree
57 Cl4 Ryd(6p) 0.000016125 - 5.784653577 Hartree
58 Cl4 Ryd(7p) 0.000001424 - 21.798048478 Hartree
59 Cl4 Cor(2p) 1.999994863 - -7.547123640 Hartree
60 Cl4 Val(3p) 1.989714453 - -0.608176643 Hartree
61 Cl4 Ryd(4p) 0.000252595 - 0.260562801 Hartree
62 Cl4 Ryd(5p) 0.000044103 - 0.449259475 Hartree
63 Cl4 Ryd(6p) 0.000000164 - 4.920346042 Hartree
64 Cl4 Ryd(7p) 0.000000054 - 22.047037786 Hartree
65 Cl4 Ryd(3d) 0.003146855 - 0.399840509 Hartree
66 Cl4 Ryd(4d) 0.000034045 - 2.127146926 Hartree
67 Cl4 Ryd(3d) 0.000041949 - 0.256288986 Hartree
68 Cl4 Ryd(4d) 0.000005800 - 2.000854381 Hartree
69 Cl4 Ryd(3d) 0.002091225 - 0.430992085 Hartree
70 Cl4 Ryd(4d) 0.000029005 - 2.141713488 Hartree
71 Cl4 Ryd(3d) 0.005514746 - 0.760967658 Hartree
72 Cl4 Ryd(4d) 0.000049425 - 2.199603258 Hartree
73 Cl4 Ryd(3d) 0.001747250 - 0.425712428 Hartree
74 Cl4 Ryd(4d) 0.000026603 - 2.062987967 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)O1(H2) 1s(27.17%)p2.67(72.52%)d0.01(0.31%) 1.586874359 - -0.900437848 Hartree
2 BD(1)H2(O1) 2s(99.95%)p0.00(0.05%) 0.415979637 - -0.203161097 Hartree
3 BD(1)O1(H3) 1s(27.17%)p2.67(72.52%)d0.01(0.31%) 1.586874359 - -0.900437848 Hartree
4 BD(1)H3(O1) 3s(99.95%)p0.00(0.05%) 0.415979637 - -0.203161097 Hartree
5 BD(1)O1(Cl4) 1s(17.01%)p4.86(82.65%)d0.02(0.33%) 1.456281894 - -0.849667563 Hartree
6 BD(1)Cl4(O1) 4s(3.31%)p28.81(95.40%)d0.39(1.29%) 0.542953930 - -0.529952802 Hartree
7 CR(1)O1 s(100.00%) 1.999721324 - -19.399918580 Hartree
8 CR(1)Cl4 s(100.00%) 1.999999933 - -100.972911450 Hartree
9 CR(2)Cl4 s(100.00%) 1.999934673 - -10.602941051 Hartree
10 CR(3)Cl4 s(0.00%)p1.00(100.00%) 1.999997235 - -7.546693957 Hartree
11 CR(4)Cl4 s(0.00%)p1.00(100.00%) 1.999988554 - -7.567977563 Hartree
12 CR(5)Cl4 s(0.00%)p1.00(100.00%) 1.999994851 - -7.547129389 Hartree
13 LP(1)O1 s(28.57%)p2.49(71.22%)d0.01(0.21%) 1.996436875 - -0.888118761 Hartree
14 LP(1)Cl4 s(87.84%)p0.14(12.15%)d0.00(0.01%) 1.999582990 - -1.107950195 Hartree
15 LP(2)Cl4 s(8.96%)p10.16(91.01%)d0.00(0.04%) 1.996755546 - -0.654674020 Hartree
16 LP(3)Cl4 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.991209371 - -0.608449823 Hartree
17 RY*(1)O1 s(0.00%)p1.00(42.46%)d1.36(57.54%) 0.002251937 - 0.823023812 Hartree
18 RY*(2)O1 s(9.48%)p1.50(14.24%)d8.04(76.28%) 0.001267095 - 0.829484643 Hartree
19 RY*(3)O1 s(1.73%)p19.76(34.11%)d37.15(64.16%) 0.000317918 - 0.974204623 Hartree
20 RY*(4)O1 s(11.94%)p6.54(78.05%)d0.84(10.01%) 0.000039421 - 0.656535250 Hartree
21 RY*(5)O1 s(2.66%)p12.40(32.97%)d24.20(64.37%) 0.000025936 - 1.496462060 Hartree
22 RY*(6)O1 s(0.21%)p99.99(87.72%)d57.36(12.07%) 0.000000005 - 4.209865902 Hartree
23 RY*(7)O1 s(20.24%)p2.25(45.56%)d1.69(34.19%) 0.000000133 - 0.970049545 Hartree
24 RY*(8)O1 s(81.30%)p0.16(13.22%)d0.07(5.48%) 0.000000161 - 0.633186072 Hartree
25 RY*(9)O1 s(0.07%)p99.99(99.52%)d6.07(0.41%) 0.000000003 - 4.598606103 Hartree
26 RY*(10)O1 s(0.00%)p1.00(100.00%) 0.000000018 - 0.192103881 Hartree
27 RY*(11)O1 s(0.00%)p1.00(57.47%)d0.74(42.53%) 0.000000233 - 0.962204174 Hartree
28 RY*(12)O1 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000000 - 5.038411936 Hartree
29 RY*(13)O1 s(58.21%)p0.59(34.10%)d0.13(7.69%) 0.000000001 - 0.803914862 Hartree
30 RY*(14)O1 s(0.01%)p9.50(0.12%)d99.99(99.87%) 0.000000001 - 6.325047312 Hartree
31 RY*(15)O1 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000000050 - 1.460209335 Hartree
32 RY*(16)O1 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000000000 - 6.500649189 Hartree
33 RY*(17)O1 s(99.96%)p0.00(0.02%)d0.00(0.02%) 0.000000000 - 49.039031252 Hartree
34 RY*(18)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000000 - 6.407137629 Hartree
35 RY*(19)O1 s(0.13%)p99.99(99.01%)d6.83(0.87%) 0.000000079 - 0.026804969 Hartree
36 RY*(20)O1 s(0.19%)p5.46(1.05%)d99.99(98.75%) 0.000000003 - 6.351747468 Hartree
37 RY*(21)O1 s(13.90%)p4.37(60.72%)d1.83(25.38%) 0.000000149 - 0.925258195 Hartree
38 RY*(22)O1 s(0.05%)p5.10(0.24%)d99.99(99.71%) 0.000000001 - 6.426407448 Hartree
39 RY*(1)H2 s(94.95%)p0.05(5.05%) 0.001000873 - 1.045146622 Hartree
40 RY*(2)H2 s(12.35%)p7.10(87.65%) 0.000489367 - 1.475708632 Hartree
41 RY*(3)H2 s(40.76%)p1.45(59.24%) 0.000317296 - 1.651652726 Hartree
42 RY*(4)H2 s(48.81%)p1.05(51.19%) 0.000036785 - 1.204384821 Hartree
43 RY*(5)H2 s(3.18%)p30.42(96.82%) 0.000000817 - 2.464786007 Hartree
44 RY*(1)H3 s(94.95%)p0.05(5.05%) 0.001000873 - 1.045146622 Hartree
45 RY*(2)H3 s(12.35%)p7.10(87.65%) 0.000489367 - 1.475708632 Hartree
46 RY*(3)H3 s(40.76%)p1.45(59.24%) 0.000317296 - 1.651652726 Hartree
47 RY*(4)H3 s(48.81%)p1.05(51.19%) 0.000036785 - 1.204384821 Hartree
48 RY*(5)H3 s(3.18%)p30.42(96.82%) 0.000000817 - 2.464786007 Hartree
49 RY*(1)Cl4 s(0.12%)p81.35(9.68%)d99.99(90.20%) 0.002576255 - 0.382178014 Hartree
50 RY*(2)Cl4 s(0.00%)p1.00(9.49%)d9.54(90.51%) 0.000968895 - 0.394354650 Hartree
51 RY*(3)Cl4 s(23.43%)p0.69(16.06%)d2.58(60.51%) 0.000279024 - 1.187506668 Hartree
52 RY*(4)Cl4 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 208.014861805 Hartree
53 RY*(5)Cl4 s(3.26%)p25.21(82.29%)d4.42(14.44%) 0.000000605 - 0.483952082 Hartree
54 RY*(6)Cl4 s(0.16%)p99.99(99.41%)d2.63(0.43%) 0.000000017 - 0.384286456 Hartree
55 RY*(7)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000168 - 4.887604851 Hartree
56 RY*(8)Cl4 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000045 - 22.061108681 Hartree
57 RY*(9)Cl4 s(0.53%)p99.99(98.57%)d1.69(0.90%) 0.000005309 - 0.287258963 Hartree
58 RY*(10)Cl4 s(3.44%)p26.12(89.86%)d1.95(6.70%) 0.000001131 - 0.657542753 Hartree
59 RY*(11)Cl4 s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.000001732 - 5.783793487 Hartree
60 RY*(12)Cl4 s(0.07%)p99.99(99.74%)d2.58(0.19%) 0.000000230 - 21.839987341 Hartree
61 RY*(13)Cl4 s(0.00%)p1.00(94.78%)d0.06(5.22%) 0.000000007 - 0.303483677 Hartree
62 RY*(14)Cl4 s(0.00%)p1.00(95.65%)d0.05(4.35%) 0.000000000 - 0.442893880 Hartree
63 RY*(15)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000146 - 4.922755467 Hartree
64 RY*(16)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000040 - 22.050916254 Hartree
65 RY*(17)Cl4 s(73.93%)p0.01(0.72%)d0.34(25.34%) 0.000003164 - 0.517555445 Hartree
66 RY*(18)Cl4 s(0.74%)p0.66(0.49%)d99.99(98.77%) 0.000000928 - 2.097523423 Hartree
67 RY*(19)Cl4 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000000003 - 0.257950198 Hartree
68 RY*(20)Cl4 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000004 - 2.000966399 Hartree
69 RY*(21)Cl4 s(87.60%)p0.00(0.08%)d0.14(12.32%) 0.000001163 - 0.348552402 Hartree
70 RY*(22)Cl4 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000894 - 2.134013447 Hartree
71 RY*(23)Cl4 s(99.97%)p0.00(0.00%)d0.00(0.03%) 0.000000036 - 16.019003622 Hartree
72 RY*(24)Cl4 s(2.93%)p0.64(1.87%)d32.45(95.19%) 0.000000926 - 2.037150138 Hartree
73 RY*(25)Cl4 s(2.94%)p0.81(2.38%)d32.25(94.68%) 0.000000513 - 0.305263176 Hartree
74 RY*(26)Cl4 s(0.75%)p0.63(0.47%)d99.99(98.77%) 0.000000179 - 1.992529669 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)O1-H2 1, 2 1.997896948 - -1.143171886 Hartree
2 BD(1)O1-H3 3, 4 1.997896949 - -1.143171886 Hartree
3 BD(1)O1-Cl4 5, 6 1.997352856 - -1.020786784 Hartree
4 CR(1)O1 7 1.999721324 - -19.399918580 Hartree
5 CR(1)Cl4 8 1.999999933 - -100.972911450 Hartree
6 CR(2)Cl4 9 1.999934673 - -10.602941051 Hartree
7 CR(3)Cl4 10 1.999997235 - -7.546693957 Hartree
8 CR(4)Cl4 11 1.999988554 - -7.567977563 Hartree
9 CR(5)Cl4 12 1.999994850 - -7.547129385 Hartree
10 LP(1)O1 13 1.996436875 - -0.888118761 Hartree
11 LP(1)Cl4 14 1.999582989 - -1.107950195 Hartree
12 LP(2)Cl4 15 1.996755546 - -0.654674020 Hartree
13 LP(3)Cl4 16 1.991209370 - -0.608449822 Hartree
14 RY*(1)O1 17 0.002251937 - 0.823023812 Hartree
15 RY*(2)O1 18 0.001267095 - 0.829484643 Hartree
16 RY*(3)O1 19 0.000317918 - 0.974204623 Hartree
17 RY*(4)O1 20 0.000039421 - 0.656535250 Hartree
18 RY*(5)O1 21 0.000025936 - 1.496462060 Hartree
19 RY*(6)O1 22 0.000000005 - 4.209865902 Hartree
20 RY*(7)O1 23 0.000000133 - 0.970049545 Hartree
21 RY*(8)O1 24 0.000000161 - 0.633186072 Hartree
22 RY*(9)O1 25 0.000000003 - 4.598606103 Hartree
23 RY*(10)O1 26 0.000000018 - 0.192103881 Hartree
24 RY*(11)O1 27 0.000000233 - 0.962204174 Hartree
25 RY*(12)O1 28 0.000000000 - 5.038411936 Hartree
26 RY*(13)O1 29 0.000000001 - 0.803914862 Hartree
27 RY*(14)O1 30 0.000000001 - 6.325047312 Hartree
28 RY*(15)O1 31 0.000000050 - 1.460209335 Hartree
29 RY*(16)O1 32 0.000000000 - 6.500649189 Hartree
30 RY*(17)O1 33 0.000000000 - 49.039031252 Hartree
31 RY*(18)O1 34 0.000000000 - 6.407137629 Hartree
32 RY*(19)O1 35 0.000000079 - 0.026804969 Hartree
33 RY*(20)O1 36 0.000000003 - 6.351747468 Hartree
34 RY*(21)O1 37 0.000000149 - 0.925258195 Hartree
35 RY*(22)O1 38 0.000000001 - 6.426407448 Hartree
36 RY*(1)H2 39 0.001000873 - 1.045146622 Hartree
37 RY*(2)H2 40 0.000489367 - 1.475708632 Hartree
38 RY*(3)H2 41 0.000317296 - 1.651652726 Hartree
39 RY*(4)H2 42 0.000036785 - 1.204384821 Hartree
40 RY*(5)H2 43 0.000000817 - 2.464786007 Hartree
41 RY*(1)H3 44 0.001000873 - 1.045146622 Hartree
42 RY*(2)H3 45 0.000489367 - 1.475708632 Hartree
43 RY*(3)H3 46 0.000317296 - 1.651652726 Hartree
44 RY*(4)H3 47 0.000036785 - 1.204384821 Hartree
45 RY*(5)H3 48 0.000000817 - 2.464786007 Hartree
46 RY*(1)Cl4 49 0.002576255 - 0.382178014 Hartree
47 RY*(2)Cl4 50 0.000968895 - 0.394354650 Hartree
48 RY*(3)Cl4 51 0.000279024 - 1.187506668 Hartree
49 RY*(4)Cl4 52 0.000000000 - 208.014861805 Hartree
50 RY*(5)Cl4 53 0.000000605 - 0.483952082 Hartree
51 RY*(6)Cl4 54 0.000000017 - 0.384286456 Hartree
52 RY*(7)Cl4 55 0.000000168 - 4.887604851 Hartree
53 RY*(8)Cl4 56 0.000000045 - 22.061108681 Hartree
54 RY*(9)Cl4 57 0.000005309 - 0.287258963 Hartree
55 RY*(10)Cl4 58 0.000001131 - 0.657542753 Hartree
56 RY*(11)Cl4 59 0.000001732 - 5.783793487 Hartree
57 RY*(12)Cl4 60 0.000000230 - 21.839987341 Hartree
58 RY*(13)Cl4 61 0.000000007 - 0.303483677 Hartree
59 RY*(14)Cl4 62 0.000000000 - 0.442893880 Hartree
60 RY*(15)Cl4 63 0.000000146 - 4.922755467 Hartree
61 RY*(16)Cl4 64 0.000000040 - 22.050916254 Hartree
62 RY*(17)Cl4 65 0.000003164 - 0.517555445 Hartree
63 RY*(18)Cl4 66 0.000000928 - 2.097523423 Hartree
64 RY*(19)Cl4 67 0.000000003 - 0.257950198 Hartree
65 RY*(20)Cl4 68 0.000000004 - 2.000966399 Hartree
66 RY*(21)Cl4 69 0.000001163 - 0.348552402 Hartree
67 RY*(22)Cl4 70 0.000000894 - 2.134013447 Hartree
68 RY*(23)Cl4 71 0.000000036 - 16.019003622 Hartree
69 RY*(24)Cl4 72 0.000000926 - 2.037150138 Hartree
70 RY*(25)Cl4 73 0.000000513 - 0.305263176 Hartree
71 RY*(26)Cl4 74 0.000000179 - 1.992529669 Hartree
72 BD*(1)O1-H2 0.004957046 - 0.039572941 Hartree
73 BD*(1)O1-H3 0.004957046 - 0.039572941 Hartree
74 BD*(1)O1-Cl4 0.001882966 - -0.358833581 Hartree

Quote

When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp