WebMO Job Summary

385408: CH2O2 s-trans formic 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)
Method B3LYP
Stoichiometry CH2O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -189.825034571 Hartree
Dipole Moment 4.0078 Debye
Server class (386991)
CPU time 76.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 87.2269394 2.90957751179
b 11.6914096 0.38998344648
c 10.3095723 0.34389031561

Partial Charges

Atom Symbol Charge
1 C 0.324915  
2 O -0.301071  
3 H 0.263765  
4 O -0.382233  
5 H 0.094624  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19579
2 - 2 - -19.13543
3 - 2 - -10.32203
4 - 2 - -1.12807
5 - 2 - -1.05189
6 - 2 - -0.6556
7 - 2 - -0.59731
8 - 2 - -0.47504
9 - 2 - -0.46465
10 - 2 - -0.42022
11 - 2 - -0.3488
12 - 2 - -0.3055
13 - 0 - -0.02447
14 - 0 - -0.02047
15 - 0 - 0.02779
16 - 0 - 0.04401
17 - 0 - 0.05572
18 - 0 - 0.11398
19 - 0 - 0.1394
20 - 0 - 0.15126
21 - 0 - 0.18269
22 - 0 - 0.20344
23 - 0 - 0.21968
24 - 0 - 0.23535
25 - 0 - 0.25022
26 - 0 - 0.26561
27 - 0 - 0.2891
28 - 0 - 0.30739
29 - 0 - 0.39364
30 - 0 - 0.46395
31 - 0 - 0.48837
32 - 0 - 0.49337
33 - 0 - 0.61475
34 - 0 - 0.64438
35 - 0 - 0.66617
36 - 0 - 0.78061
37 - 0 - 0.79203
38 - 0 - 0.88712
39 - 0 - 0.9536
40 - 0 - 0.98658
41 - 0 - 1.00218
42 - 0 - 1.03981
43 - 0 - 1.07732
44 - 0 - 1.07885
45 - 0 - 1.18234
46 - 0 - 1.22246
47 - 0 - 1.29873
48 - 0 - 1.38153
49 - 0 - 1.44696
50 - 0 - 1.47015
51 - 0 - 1.52607
52 - 0 - 1.68509
53 - 0 - 1.71001
54 - 0 - 1.74739
55 - 0 - 1.88338
56 - 0 - 1.9351
57 - 0 - 1.94729
58 - 0 - 2.13556
59 - 0 - 2.16652
60 - 0 - 2.17079
61 - 0 - 2.37302
62 - 0 - 2.45485
63 - 0 - 2.57768
64 - 0 - 2.65628
65 - 0 - 2.72933
66 - 0 - 2.73968
67 - 0 - 2.92713
68 - 0 - 3.20602
69 - 0 - 3.21631
70 - 0 - 3.2932
71 - 0 - 3.36395
72 - 0 - 3.48205
73 - 0 - 3.73219
74 - 0 - 3.91091
75 - 0 - 4.91395
76 - 0 - 5.00486
77 - 0 - 5.07354
78 - 0 - 5.31934
79 - 0 - 5.73842
80 - 0 - 6.05894
81 - 0 - 6.74044
82 - 0 - 6.7584
83 - 0 - 6.82252
84 - 0 - 6.91443
85 - 0 - 6.94471
86 - 0 - 7.00897
87 - 0 - 7.05204
88 - 0 - 7.17846
89 - 0 - 7.23082
90 - 0 - 7.33633
91 - 0 - 24.04671
92 - 0 - 49.85843
93 - 0 - 49.922
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.66286  
2 O -0.68365  
3 H 0.47885  
4 O -0.55009  
5 H 0.09204  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999649099 - -10.213093075
2 C1 Val(2S) 0.859488593 - -0.214306215
3 C1 Ryd(3S) 0.012399477 - 0.592277612
4 C1 Ryd(4S) 0.000061048 - 1.797840440
5 C1 Ryd(5S) 0.000045217 - 21.662694186
6 C1 Val(2p) 0.782253057 - -0.041148314
7 C1 Ryd(4p) 0.012799327 - 1.109673065
8 C1 Ryd(3p) 0.000935549 - 0.750064916
9 C1 Ryd(5p) 0.000147828 - 1.934529804
10 C1 Val(2p) 0.911825289 - -0.086439139
11 C1 Ryd(4p) 0.004718099 - 1.268789846
12 C1 Ryd(3p) 0.000584093 - 0.789295614
13 C1 Ryd(5p) 0.000253899 - 1.841071580
14 C1 Val(2p) 0.742266401 - -0.155420443
15 C1 Ryd(4p) 0.001520273 - 0.801416469
16 C1 Ryd(3p) 0.000385824 - 0.610371349
17 C1 Ryd(5p) 0.000125119 - 1.854237344
18 C1 Ryd(4d) 0.002984623 - 3.390620298
19 C1 Ryd(3d) 0.000060132 - 2.757166494
20 C1 Ryd(4d) 0.001848768 - 2.709049488
21 C1 Ryd(3d) 0.000129810 - 2.156607835
22 C1 Ryd(4d) 0.000389140 - 2.484666329
23 C1 Ryd(3d) 0.000041457 - 2.084469634
24 C1 Ryd(4d) 0.001448276 - 3.353750731
25 C1 Ryd(3d) 0.000225057 - 2.852090192
26 C1 Ryd(4d) 0.000351915 - 2.814710964
27 C1 Ryd(3d) 0.000206218 - 2.426894696
28 O2 Cor(1S) 1.999747689 - -18.993390206
29 O2 Val(2S) 1.692223637 - -0.964534239
30 O2 Ryd(3S) 0.002280430 - 0.415574463
31 O2 Ryd(4S) 0.000353447 - 1.848584089
32 O2 Ryd(5S) 0.000000203 - 49.512241250
33 O2 Val(2p) 1.439562243 - -0.341279223
34 O2 Ryd(3p) 0.002208204 - 0.676346099
35 O2 Ryd(4p) 0.000054476 - 2.015968251
36 O2 Ryd(5p) 0.000063509 - 4.325080245
37 O2 Val(2p) 1.706903935 - -0.371030739
38 O2 Ryd(3p) 0.000914266 - 0.646778528
39 O2 Ryd(4p) 0.000294736 - 1.844196596
40 O2 Ryd(5p) 0.000066700 - 3.975756329
41 O2 Val(2p) 1.818178365 - -0.360563292
42 O2 Ryd(3p) 0.001594349 - 0.452970475
43 O2 Ryd(4p) 0.000022215 - 1.702736023
44 O2 Ryd(5p) 0.000009572 - 3.953091466
45 O2 Ryd(3d) 0.006874212 - 1.979453026
46 O2 Ryd(4d) 0.000029361 - 6.998555261
47 O2 Ryd(3d) 0.000139731 - 1.372338750
48 O2 Ryd(4d) 0.000008764 - 6.703752546
49 O2 Ryd(3d) 0.004918402 - 1.442997337
50 O2 Ryd(4d) 0.000035478 - 6.723456959
51 O2 Ryd(3d) 0.003517283 - 1.701155420
52 O2 Ryd(4d) 0.000085895 - 6.875894819
53 O2 Ryd(3d) 0.003559950 - 1.658832788
54 O2 Ryd(4d) 0.000003364 - 6.812543591
55 H3 Val(1S) 0.518335424 - 0.054351521
56 H3 Ryd(2S) 0.000948771 - 0.533451752
57 H3 Ryd(3S) 0.000273895 - 2.110855730
58 H3 Ryd(2p) 0.000423892 - 2.732578137
59 H3 Ryd(2p) 0.000424923 - 2.074702065
60 H3 Ryd(2p) 0.000746309 - 1.853418800
61 O4 Cor(1S) 1.999734996 - -18.868619321
62 O4 Val(2S) 1.706599460 - -0.917680907
63 O4 Ryd(3S) 0.002846776 - 0.922742898
64 O4 Ryd(4S) 0.000212545 - 1.316467025
65 O4 Ryd(5S) 0.000000472 - 49.650542780
66 O4 Val(2p) 1.576728007 - -0.322510457
67 O4 Ryd(3p) 0.000891593 - 0.811582073
68 O4 Ryd(4p) 0.000210799 - 2.289458913
69 O4 Ryd(5p) 0.000109252 - 4.132253644
70 O4 Val(2p) 1.814885062 - -0.281631981
71 O4 Ryd(3p) 0.003517952 - 0.653565932
72 O4 Ryd(4p) 0.000023442 - 1.886944316
73 O4 Ryd(5p) 0.000014063 - 3.963572120
74 O4 Val(2p) 1.420820357 - -0.271415798
75 O4 Ryd(3p) 0.000805264 - 0.563794286
76 O4 Ryd(4p) 0.000001215 - 1.834517750
77 O4 Ryd(5p) 0.000013642 - 3.886095872
78 O4 Ryd(3d) 0.006472365 - 1.744739508
79 O4 Ryd(4d) 0.000113693 - 6.934800315
80 O4 Ryd(3d) 0.005534114 - 1.545998289
81 O4 Ryd(4d) 0.000037811 - 6.838870577
82 O4 Ryd(3d) 0.000330198 - 1.479587980
83 O4 Ryd(4d) 0.000009212 - 6.714266380
84 O4 Ryd(3d) 0.007804852 - 2.005779694
85 O4 Ryd(4d) 0.000039006 - 6.974557768
86 O4 Ryd(3d) 0.002322222 - 1.675580625
87 O4 Ryd(4d) 0.000010109 - 6.828309958
88 H5 Val(1S) 0.904088894 - -0.075657177
89 H5 Ryd(2S) 0.002577769 - 0.360180647
90 H5 Ryd(3S) 0.000138262 - 2.141275594
91 H5 Ryd(2p) 0.000228186 - 2.207688799
92 H5 Ryd(2p) 0.000842979 - 2.625363017
93 H5 Ryd(2p) 0.000088212 - 1.648581878

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(29.30%)p2.41(70.56%)d0.00(0.14%) 0.700120136 - -0.093233908
2 BD(1)O2(C1) 2s(32.08%)p2.11(67.58%)d0.01(0.34%) 1.396060024 - -0.531855678
3 BD(1)C1(O4) 1s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.744213418 - -0.157637223
4 BD(1)O4(C1) 4s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.426539534 - -0.274432971
5 BD(2)C1(O4) 1s(36.39%)p1.74(63.49%)d0.00(0.12%) 0.706870071 - 0.019901502
6 BD(2)O4(C1) 4s(40.83%)p1.43(58.55%)d0.02(0.62%) 1.303474508 - -0.511973465
7 BD(1)C1(H5) 1s(35.00%)p1.85(64.92%)d0.00(0.08%) 1.158890092 - -0.213444652
8 BD(1)H5(C1) 5s(99.93%)p0.00(0.07%) 0.904726775 - -0.069501254
9 BD(1)O2(H3) 2s(21.48%)p3.64(78.14%)d0.02(0.38%) 1.477432518 - -0.487523141
10 BD(1)H3(O2) 3s(99.94%)p0.00(0.06%) 0.518596676 - 0.061493204
11 CR(1)C1 s(100.00%) 1.999648872 - -10.213129277
12 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999746839 - -18.993771503
13 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999733411 - -18.869884861
14 LP(1)O2 s(46.37%)p1.15(53.47%)d0.00(0.15%) 1.981835987 - -0.656009309
15 LP(2)O2 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.823889045 - -0.363487199
16 LP(1)O4 s(59.21%)p0.69(40.70%)d0.00(0.09%) 1.986308308 - -0.721926806
17 LP(2)O4 s(0.02%)p99.99(99.62%)d16.11(0.35%) 1.828240706 - -0.283255091
18 RY*(1)C1 s(17.80%)p4.47(79.55%)d0.15(2.65%) 0.011800574 - 1.166843234
19 RY*(2)C1 s(37.50%)p0.94(35.19%)d0.73(27.31%) 0.009336822 - 1.379510608
20 RY*(3)C1 s(0.00%)p1.00(4.92%)d19.34(95.08%) 0.002493374 - 2.188136386
21 RY*(4)C1 s(2.77%)p23.41(64.75%)d11.75(32.48%) 0.002417718 - 1.989850626
22 RY*(5)C1 s(3.71%)p14.33(53.21%)d11.60(43.08%) 0.001289449 - 2.111569513
23 RY*(6)C1 s(17.65%)p3.34(58.86%)d1.33(23.50%) 0.000040723 - 1.534452765
24 RY*(7)C1 s(95.44%)p0.01(1.39%)d0.03(3.18%) 0.000000520 - 1.750417892
25 RY*(8)C1 s(4.23%)p22.07(93.33%)d0.58(2.44%) 0.000006070 - 0.838734264
26 RY*(9)C1 s(0.05%)p99.99(90.73%)d99.99(9.22%) 0.000004014 - 2.158975221
27 RY*(10)C1 s(0.00%)p1.00(98.21%)d0.02(1.79%) 0.000000000 - 0.847674856
28 RY*(11)C1 s(0.00%)p1.00(98.79%)d0.01(1.21%) -0.000000000 - 0.636402374
29 RY*(12)C1 s(0.00%)p1.00(97.03%)d0.03(2.97%) 0.000000000 - 1.915074902
30 RY*(13)C1 s(19.60%)p2.32(45.55%)d1.78(34.85%) 0.000002099 - 2.011044100
31 RY*(14)C1 s(0.12%)p6.01(0.71%)d99.99(99.17%) 0.000000006 - 2.782094603
32 RY*(15)C1 s(0.76%)p87.80(66.30%)d43.63(32.95%) 0.000000270 - 1.591554299
33 RY*(16)C1 s(0.00%)p1.00(0.37%)d99.99(99.63%) -0.000000000 - 2.567221153
34 RY*(17)C1 s(0.00%)p1.00(0.81%)d99.99(99.19%) 0.000000000 - 2.421131986
35 RY*(18)C1 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000000 - 2.127393573
36 RY*(19)C1 s(99.53%)p0.00(0.42%)d0.00(0.05%) 0.000002881 - 21.601294113
37 RY*(20)C1 s(0.01%)p1.00(2.29%)d42.59(97.70%) 0.000000024 - 2.947962042
38 RY*(21)C1 s(0.05%)p84.97(4.03%)d99.99(95.92%) 0.000000086 - 2.761878976
39 RY*(22)C1 s(0.10%)p45.59(4.71%)d99.99(95.19%) 0.000006371 - 2.660207776
40 RY*(1)O2 s(58.47%)p0.48(27.92%)d0.23(13.61%) 0.002132773 - 0.972053035
41 RY*(2)O2 s(18.64%)p3.71(69.10%)d0.66(12.26%) 0.001283679 - 1.025432614
42 RY*(3)O2 s(0.00%)p1.00(89.55%)d0.12(10.45%) 0.001017831 - 0.804434614
43 RY*(4)O2 s(0.17%)p99.99(55.58%)d99.99(44.25%) 0.000159385 - 1.273498293
44 RY*(5)O2 s(11.64%)p7.20(83.80%)d0.39(4.55%) 0.000041219 - 1.698138702
45 RY*(6)O2 s(9.29%)p4.14(38.41%)d5.63(52.30%) 0.000027349 - 1.504860126
46 RY*(7)O2 s(0.44%)p42.55(18.86%)d99.99(80.70%) 0.000023725 - 1.856368606
47 RY*(8)O2 s(86.38%)p0.09(7.79%)d0.07(5.83%) 0.000000011 - 1.730613075
48 RY*(9)O2 s(3.23%)p28.94(93.52%)d1.00(3.24%) 0.000000019 - 3.635808296
49 RY*(10)O2 s(0.22%)p99.99(73.88%)d99.99(25.91%) 0.000000009 - 1.764780128
50 RY*(11)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 1.635434673
51 RY*(12)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.930708254
52 RY*(13)O2 s(10.96%)p3.23(35.35%)d4.90(53.69%) 0.000000000 - 1.799973521
53 RY*(14)O2 s(0.12%)p3.80(0.47%)d99.99(99.40%) 0.000000001 - 6.934519326
54 RY*(15)O2 s(0.00%)p1.00(4.41%)d21.69(95.59%) -0.000000000 - 1.361541114
55 RY*(16)O2 s(0.00%)p1.00(0.70%)d99.99(99.30%) 0.000000000 - 6.646634220
56 RY*(17)O2 s(0.00%)p1.00(3.13%)d30.96(96.87%) 0.000000000 - 1.404980367
57 RY*(18)O2 s(0.00%)p1.00(2.49%)d39.20(97.51%) 0.000000000 - 6.570534221
58 RY*(19)O2 s(0.46%)p99.99(91.55%)d17.40(7.99%) 0.000000002 - 4.314598233
59 RY*(20)O2 s(0.04%)p96.82(4.12%)d99.99(95.84%) 0.000000001 - 6.519044334
60 RY*(21)O2 s(99.91%)p0.00(0.07%)d0.00(0.02%) 0.000000000 - 49.477141694
61 RY*(22)O2 s(0.08%)p5.13(0.40%)d99.99(99.53%) 0.000000003 - 6.779055995
62 RY*(1)H3 s(92.09%)p0.09(7.91%) 0.001024123 - 0.781078106
63 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000746309 - 1.853418800
64 RY*(3)H3 s(24.79%)p3.03(75.21%) 0.000582728 - 2.090951490
65 RY*(4)H3 s(74.50%)p0.34(25.50%) 0.000187845 - 2.146291583
66 RY*(5)H3 s(8.68%)p10.51(91.32%) 0.000015533 - 2.426124822
67 RY*(1)O4 s(10.99%)p7.44(81.81%)d0.66(7.20%) 0.004002997 - 1.017204689
68 RY*(2)O4 s(0.00%)p1.00(81.89%)d0.22(18.11%) 0.001012277 - 0.958727600
69 RY*(3)O4 s(63.23%)p0.36(22.83%)d0.22(13.94%) 0.000415278 - 0.874477325
70 RY*(4)O4 s(26.53%)p1.45(38.40%)d1.32(35.07%) 0.000210794 - 2.696185525
71 RY*(5)O4 s(13.16%)p4.81(63.34%)d1.79(23.50%) 0.000122756 - 1.312869637
72 RY*(6)O4 s(3.92%)p24.26(95.21%)d0.22(0.87%) 0.000006502 - 3.121889922
73 RY*(7)O4 s(99.94%)p0.00(0.05%)d0.00(0.01%) 0.000000045 - 49.674806823
74 RY*(8)O4 s(0.96%)p99.99(98.85%)d0.20(0.19%) 0.000000907 - 1.843965218
75 RY*(9)O4 s(0.73%)p99.99(99.18%)d0.12(0.08%) 0.000000116 - 3.891227291
76 RY*(10)O4 s(34.17%)p1.65(56.23%)d0.28(9.60%) 0.000000190 - 2.115540450
77 RY*(11)O4 s(0.00%)p1.00(99.98%)d0.00(0.02%) -0.000000000 - 1.863898564
78 RY*(12)O4 s(0.00%)p1.00(99.90%)d0.00(0.10%) -0.000000000 - 3.875536234
79 RY*(13)O4 s(8.99%)p1.15(10.37%)d8.97(80.64%) 0.000006788 - 1.734659549
80 RY*(14)O4 s(0.42%)p9.72(4.05%)d99.99(95.53%) 0.000002095 - 6.665959448
81 RY*(15)O4 s(0.00%)p1.00(6.91%)d13.47(93.09%) -0.000000000 - 1.452763829
82 RY*(16)O4 s(0.00%)p1.00(3.95%)d24.30(96.05%) -0.000000000 - 6.612917901
83 RY*(17)O4 s(0.00%)p1.00(7.07%)d13.14(92.93%) 0.000000000 - 1.419797635
84 RY*(18)O4 s(0.00%)p1.00(0.67%)d99.99(99.33%) 0.000000000 - 6.682506544
85 RY*(19)O4 s(34.40%)p0.68(23.24%)d1.23(42.36%) 0.000009380 - 1.470536539
86 RY*(20)O4 s(0.58%)p0.52(0.30%)d99.99(99.12%) 0.000000159 - 6.889709245
87 RY*(21)O4 s(1.82%)p3.97(7.24%)d49.92(90.94%) 0.000001673 - 1.659378898
88 RY*(22)O4 s(0.09%)p0.25(0.02%)d99.99(99.89%) 0.000000053 - 6.819084565
89 RY*(1)H5 s(94.99%)p0.05(5.01%) 0.002815353 - 0.458482600
90 RY*(2)H5 s(53.21%)p0.88(46.79%) 0.000163741 - 1.961798409
91 RY*(3)H5 s(40.75%)p1.45(59.25%) 0.000132518 - 2.123857457
92 RY*(4)H5 s(0.00%)p1.00(100.00%) 0.000088212 - 1.648581878
93 RY*(5)H5 s(11.12%)p7.99(88.88%) 0.000037704 - 2.784213669

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 262, 263 1.996535481 - -0.949861183
2 BD(1)C1-O4 264, 265 1.998905020 - -0.411992386
3 BD(2)C1-O4 266, 267 1.997994139 - -1.122999214
4 BD(1)C1-H5 268, 269 1.990696418 - -0.590819397
5 BD(1)O2-H3 270, 271 1.988470483 - -0.784469764
6 CR(1)C1 272 1.999648872 - -10.213129277
7 CR(1)O2 273 1.999746839 - -18.993771503
8 CR(1)O4 274 1.999733409 - -18.869884851
9 LP(1)O2 275 1.981835987 - -0.656009309
10 LP(2)O2 276 1.823889045 - -0.363487199
11 LP(1)O4 277 1.986308307 - -0.721926805
12 LP(2)O4 278 1.828240706 - -0.283255091
13 RY*(1)C1 279 0.011800574 - 1.166843234
14 RY*(2)C1 280 0.009336822 - 1.379510608
15 RY*(3)C1 281 0.002493374 - 2.188136386
16 RY*(4)C1 282 0.002417718 - 1.989850626
17 RY*(5)C1 283 0.001289449 - 2.111569513
18 RY*(6)C1 284 0.000040723 - 1.534452765
19 RY*(7)C1 285 0.000000520 - 1.750417892
20 RY*(8)C1 286 0.000006070 - 0.838734264
21 RY*(9)C1 287 0.000004014 - 2.158975221
22 RY*(10)C1 288 0.000000000 - 0.847674856
23 RY*(11)C1 289 -0.000000000 - 0.636402374
24 RY*(12)C1 290 0.000000000 - 1.915074902
25 RY*(13)C1 291 0.000002099 - 2.011044100
26 RY*(14)C1 292 0.000000006 - 2.782094603
27 RY*(15)C1 293 0.000000270 - 1.591554299
28 RY*(16)C1 294 -0.000000000 - 2.567221153
29 RY*(17)C1 295 0.000000000 - 2.421131986
30 RY*(18)C1 296 0.000000000 - 2.127393573
31 RY*(19)C1 297 0.000002881 - 21.601294113
32 RY*(20)C1 298 0.000000024 - 2.947962042
33 RY*(21)C1 299 0.000000086 - 2.761878976
34 RY*(22)C1 300 0.000006371 - 2.660207776
35 RY*(1)O2 301 0.002132773 - 0.972053035
36 RY*(2)O2 302 0.001283679 - 1.025432614
37 RY*(3)O2 303 0.001017831 - 0.804434614
38 RY*(4)O2 304 0.000159385 - 1.273498293
39 RY*(5)O2 305 0.000041219 - 1.698138702
40 RY*(6)O2 306 0.000027349 - 1.504860126
41 RY*(7)O2 307 0.000023725 - 1.856368606
42 RY*(8)O2 308 0.000000011 - 1.730613075
43 RY*(9)O2 309 0.000000019 - 3.635808296
44 RY*(10)O2 310 0.000000009 - 1.764780128
45 RY*(11)O2 311 -0.000000000 - 1.635434673
46 RY*(12)O2 312 0.000000000 - 3.930708254
47 RY*(13)O2 313 0.000000000 - 1.799973521
48 RY*(14)O2 314 0.000000001 - 6.934519326
49 RY*(15)O2 315 -0.000000000 - 1.361541114
50 RY*(16)O2 316 -0.000000000 - 6.646634220
51 RY*(17)O2 317 0.000000000 - 1.404980367
52 RY*(18)O2 318 0.000000000 - 6.570534221
53 RY*(19)O2 319 0.000000002 - 4.314598233
54 RY*(20)O2 320 0.000000001 - 6.519044334
55 RY*(21)O2 321 0.000000000 - 49.477141694
56 RY*(22)O2 322 0.000000003 - 6.779055995
57 RY*(1)H3 323 0.001024123 - 0.781078106
58 RY*(2)H3 324 0.000746309 - 1.853418800
59 RY*(3)H3 325 0.000582728 - 2.090951490
60 RY*(4)H3 326 0.000187845 - 2.146291583
61 RY*(5)H3 327 0.000015533 - 2.426124822
62 RY*(1)O4 328 0.004002997 - 1.017204689
63 RY*(2)O4 329 0.001012277 - 0.958727600
64 RY*(3)O4 330 0.000415278 - 0.874477325
65 RY*(4)O4 331 0.000210794 - 2.696185525
66 RY*(5)O4 332 0.000122756 - 1.312869637
67 RY*(6)O4 333 0.000006502 - 3.121889922
68 RY*(7)O4 334 0.000000045 - 49.674806823
69 RY*(8)O4 335 0.000000907 - 1.843965218
70 RY*(9)O4 336 0.000000116 - 3.891227291
71 RY*(10)O4 337 0.000000190 - 2.115540450
72 RY*(11)O4 338 -0.000000000 - 1.863898564
73 RY*(12)O4 339 -0.000000000 - 3.875536234
74 RY*(13)O4 340 0.000006788 - 1.734659549
75 RY*(14)O4 341 0.000002095 - 6.665959448
76 RY*(15)O4 342 -0.000000000 - 1.452763829
77 RY*(16)O4 343 -0.000000000 - 6.612917901
78 RY*(17)O4 344 0.000000000 - 1.419797635
79 RY*(18)O4 345 0.000000000 - 6.682506544
80 RY*(19)O4 346 0.000009380 - 1.470536539
81 RY*(20)O4 347 0.000000159 - 6.889709245
82 RY*(21)O4 348 0.000001673 - 1.659378898
83 RY*(22)O4 349 0.000000053 - 6.819084565
84 RY*(1)H5 350 0.002815353 - 0.458482600
85 RY*(2)H5 351 0.000163741 - 1.961798409
86 RY*(3)H5 352 0.000132518 - 2.123857457
87 RY*(4)H5 353 0.000088212 - 1.648581878
88 RY*(5)H5 354 0.000037704 - 2.784213669
89 BD*(1)C1-O2 0.099644677 - 0.324771597
90 BD*(1)C1-O4 0.171847932 - -0.020077807
91 BD*(2)C1-O4 0.012350440 - 0.630927251
92 BD*(1)C1-H5 0.072920447 - 0.307873492
93 BD*(1)O2-H3 0.007558710 - 0.358439827

Quote

ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937.