WebMO Job Summary

385402: CH2O2 s-cis 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 -189.831900399 Hartree
Dipole Moment 1.5238 Debye
Server class (386985)
CPU time 85.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 77.8034091 2.59524237598
b 12.0586599 0.40223359788
c 10.4404991 0.34825756357

Partial Charges

Atom Symbol Charge
1 C 0.352982  
2 O -0.340943  
3 H 0.289369  
4 O -0.413340  
5 H 0.111932  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19523
2 - 2 - -19.13891
3 - 2 - -10.32202
4 - 2 - -1.13264
5 - 2 - -1.04744
6 - 2 - -0.68225
7 - 2 - -0.53751
8 - 2 - -0.50737
9 - 2 - -0.46673
10 - 2 - -0.42548
11 - 2 - -0.35017
12 - 2 - -0.30908
13 - 0 - -0.02435
14 - 0 - -0.00128
15 - 0 - 0.02054
16 - 0 - 0.04899
17 - 0 - 0.05761
18 - 0 - 0.10822
19 - 0 - 0.14181
20 - 0 - 0.16254
21 - 0 - 0.18404
22 - 0 - 0.18469
23 - 0 - 0.22368
24 - 0 - 0.22676
25 - 0 - 0.2522
26 - 0 - 0.25567
27 - 0 - 0.28033
28 - 0 - 0.30549
29 - 0 - 0.40463
30 - 0 - 0.48008
31 - 0 - 0.49652
32 - 0 - 0.49879
33 - 0 - 0.60454
34 - 0 - 0.63519
35 - 0 - 0.65617
36 - 0 - 0.77984
37 - 0 - 0.79233
38 - 0 - 0.83054
39 - 0 - 0.94303
40 - 0 - 1.00257
41 - 0 - 1.03343
42 - 0 - 1.03782
43 - 0 - 1.07834
44 - 0 - 1.08275
45 - 0 - 1.2145
46 - 0 - 1.24166
47 - 0 - 1.28087
48 - 0 - 1.41969
49 - 0 - 1.45827
50 - 0 - 1.47147
51 - 0 - 1.51953
52 - 0 - 1.64666
53 - 0 - 1.70119
54 - 0 - 1.73453
55 - 0 - 1.88705
56 - 0 - 1.94344
57 - 0 - 1.95027
58 - 0 - 2.13408
59 - 0 - 2.14871
60 - 0 - 2.19513
61 - 0 - 2.37258
62 - 0 - 2.45668
63 - 0 - 2.592
64 - 0 - 2.68742
65 - 0 - 2.7424
66 - 0 - 2.75186
67 - 0 - 2.9511
68 - 0 - 3.19747
69 - 0 - 3.29395
70 - 0 - 3.30044
71 - 0 - 3.31823
72 - 0 - 3.43547
73 - 0 - 3.73782
74 - 0 - 3.90319
75 - 0 - 4.91485
76 - 0 - 4.99892
77 - 0 - 5.06033
78 - 0 - 5.35448
79 - 0 - 5.70371
80 - 0 - 6.05588
81 - 0 - 6.72235
82 - 0 - 6.77004
83 - 0 - 6.81574
84 - 0 - 6.91458
85 - 0 - 6.93402
86 - 0 - 7.01298
87 - 0 - 7.08221
88 - 0 - 7.17069
89 - 0 - 7.23667
90 - 0 - 7.28958
91 - 0 - 24.05176
92 - 0 - 49.85636
93 - 0 - 49.91848
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.66895  
2 O -0.68863  
3 H 0.48916  
4 O -0.58679  
5 H 0.11731  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999671408 - -10.212473696
2 C1 Val(2S) 0.862352273 - -0.215308340
3 C1 Ryd(3S) 0.011749783 - 0.587305588
4 C1 Ryd(4S) 0.000097089 - 3.849721288
5 C1 Ryd(5S) 0.000037773 - 19.569744081
6 C1 Val(2p) 0.748445977 - -0.030028974
7 C1 Ryd(4p) 0.017320531 - 1.087184998
8 C1 Ryd(3p) 0.000728101 - 0.582546946
9 C1 Ryd(5p) 0.000157663 - 2.110471346
10 C1 Val(2p) 0.952101559 - -0.097544001
11 C1 Ryd(4p) 0.002398870 - 1.179960956
12 C1 Ryd(3p) 0.000677639 - 0.593559183
13 C1 Ryd(5p) 0.000198548 - 2.091885632
14 C1 Val(2p) 0.726104315 - -0.154405413
15 C1 Ryd(4p) 0.001386781 - 0.776658029
16 C1 Ryd(3p) 0.000323578 - 0.433698184
17 C1 Ryd(5p) 0.000147658 - 2.063533124
18 C1 Ryd(4d) 0.002353030 - 3.412827902
19 C1 Ryd(3d) 0.000094756 - 2.713484363
20 C1 Ryd(4d) 0.001884455 - 2.764555503
21 C1 Ryd(3d) 0.000071546 - 2.144784340
22 C1 Ryd(4d) 0.000400301 - 2.525916573
23 C1 Ryd(3d) 0.000022546 - 2.002068858
24 C1 Ryd(4d) 0.001775954 - 3.374020248
25 C1 Ryd(3d) 0.000108839 - 2.812166634
26 C1 Ryd(4d) 0.000289389 - 2.787770907
27 C1 Ryd(3d) 0.000145078 - 2.317802535
28 O2 Cor(1S) 1.999771466 - -18.990670763
29 O2 Val(2S) 1.690317700 - -0.966401666
30 O2 Ryd(3S) 0.000770025 - 1.320010993
31 O2 Ryd(4S) 0.000251539 - 1.737090079
32 O2 Ryd(5S) 0.000000312 - 49.478512760
33 O2 Val(2p) 1.712134736 - -0.375135938
34 O2 Ryd(3p) 0.000902574 - 0.517784302
35 O2 Ryd(4p) 0.000249616 - 1.537248509
36 O2 Ryd(5p) 0.000062648 - 4.475912428
37 O2 Val(2p) 1.448368917 - -0.344437164
38 O2 Ryd(3p) 0.002074878 - 0.618008438
39 O2 Ryd(4p) 0.000080000 - 1.559254810
40 O2 Ryd(5p) 0.000088064 - 4.637201183
41 O2 Val(2p) 1.814202113 - -0.360980909
42 O2 Ryd(3p) 0.001293623 - 0.457760137
43 O2 Ryd(4p) 0.000015547 - 1.347438056
44 O2 Ryd(5p) 0.000005657 - 4.305396580
45 O2 Ryd(3d) 0.006675189 - 1.947935548
46 O2 Ryd(4d) 0.000034872 - 6.975413858
47 O2 Ryd(3d) 0.004101475 - 1.425788980
48 O2 Ryd(4d) 0.000013181 - 6.723037982
49 O2 Ryd(3d) 0.000014059 - 1.394466276
50 O2 Ryd(4d) 0.000024088 - 6.702826610
51 O2 Ryd(3d) 0.003328497 - 1.703298396
52 O2 Ryd(4d) 0.000100253 - 6.879251766
53 O2 Ryd(3d) 0.003752600 - 1.614259830
54 O2 Ryd(4d) 0.000001315 - 6.773787976
55 H3 Val(1S) 0.507525601 - 0.063242910
56 H3 Ryd(2S) 0.001606590 - 0.929449358
57 H3 Ryd(3S) 0.000362048 - 1.777632301
58 H3 Ryd(2p) 0.000401118 - 2.104276745
59 H3 Ryd(2p) 0.000305917 - 2.749489000
60 H3 Ryd(2p) 0.000635406 - 1.858072060
61 O4 Cor(1S) 1.999744429 - -18.875521881
62 O4 Val(2S) 1.711935615 - -0.923576972
63 O4 Ryd(3S) 0.003579887 - 0.852185066
64 O4 Ryd(4S) 0.000158036 - 1.324304726
65 O4 Ryd(5S) 0.000000347 - 49.634531993
66 O4 Val(2p) 1.585227315 - -0.323781242
67 O4 Ryd(3p) 0.001371212 - 0.785130387
68 O4 Ryd(4p) 0.000144978 - 1.140196217
69 O4 Ryd(5p) 0.000109689 - 5.261531065
70 O4 Val(2p) 1.815532501 - -0.291515093
71 O4 Ryd(3p) 0.003403833 - 0.635974599
72 O4 Ryd(4p) 0.000042732 - 1.015805428
73 O4 Ryd(5p) 0.000010417 - 4.830149864
74 O4 Val(2p) 1.442923883 - -0.277959778
75 O4 Ryd(3p) 0.000335248 - 0.546443048
76 O4 Ryd(4p) 0.000032150 - 0.986841746
77 O4 Ryd(5p) 0.000013527 - 4.733138339
78 O4 Ryd(3d) 0.006476521 - 1.774227267
79 O4 Ryd(4d) 0.000087815 - 6.927637564
80 O4 Ryd(3d) 0.005411834 - 1.535324279
81 O4 Ryd(4d) 0.000019275 - 6.828859444
82 O4 Ryd(3d) 0.000533736 - 1.476370753
83 O4 Ryd(4d) 0.000013816 - 6.715045438
84 O4 Ryd(3d) 0.007342879 - 1.941936679
85 O4 Ryd(4d) 0.000060114 - 6.961537623
86 O4 Ryd(3d) 0.002271117 - 1.650081174
87 O4 Ryd(4d) 0.000011407 - 6.813172785
88 H5 Val(1S) 0.879250558 - -0.057287179
89 H5 Ryd(2S) 0.002321062 - 0.333828593
90 H5 Ryd(3S) 0.000134747 - 2.167907579
91 H5 Ryd(2p) 0.000193498 - 2.097744243
92 H5 Ryd(2p) 0.000718557 - 2.691771390
93 H5 Ryd(2p) 0.000070202 - 1.659797930

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(29.41%)p2.40(70.48%)d0.00(0.11%) 0.698221308 - -0.091389424
2 BD(1)O2(C1) 2s(32.59%)p2.06(67.03%)d0.01(0.39%) 1.393078051 - -0.535116368
3 BD(1)C1(O4) 1s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.728008810 - -0.156232935
4 BD(1)O4(C1) 4s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.448770820 - -0.280925196
5 BD(2)C1(O4) 1s(36.22%)p1.76(63.66%)d0.00(0.11%) 0.708716635 - 0.010578774
6 BD(2)O4(C1) 4s(40.07%)p1.48(59.33%)d0.02(0.60%) 1.304590853 - -0.511509917
7 BD(1)C1(H5) 1s(35.10%)p1.85(64.83%)d0.00(0.07%) 1.167612717 - -0.208321044
8 BD(1)H5(C1) 5s(99.93%)p0.00(0.07%) 0.879857061 - -0.051635736
9 BD(1)O2(H3) 2s(21.80%)p3.57(77.86%)d0.02(0.34%) 1.492937839 - -0.494630749
10 BD(1)H3(O2) 3s(99.94%)p0.00(0.06%) 0.507772910 - 0.073176157
11 CR(1)C1 s(100.00%) 1.999671146 - -10.212519886
12 CR(1)O2 s(100.00%) 1.999770980 - -18.991198703
13 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999743025 - -18.876812609
14 LP(1)O2 s(45.51%)p1.19(54.34%)d0.00(0.15%) 1.980677104 - -0.654493226
15 LP(2)O2 s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.818841338 - -0.363733119
16 LP(1)O4 s(59.97%)p0.67(39.95%)d0.00(0.08%) 1.985720953 - -0.731255323
17 LP(2)O4 s(0.03%)p99.99(99.63%)d9.63(0.34%) 1.842234661 - -0.291432272
18 RY*(1)C1 s(2.48%)p38.10(94.56%)d1.19(2.96%) 0.014909971 - 1.117219226
19 RY*(2)C1 s(56.41%)p0.38(21.37%)d0.39(22.22%) 0.009012162 - 1.247215989
20 RY*(3)C1 s(0.00%)p1.00(2.52%)d38.73(97.48%) 0.002332371 - 2.338126070
21 RY*(4)C1 s(0.80%)p62.02(49.45%)d62.40(49.76%) 0.001559220 - 2.113596952
22 RY*(5)C1 s(23.15%)p1.12(25.85%)d2.20(51.00%) 0.000933486 - 2.931309455
23 RY*(6)C1 s(5.67%)p13.53(76.76%)d3.10(17.57%) 0.000046782 - 1.459635696
24 RY*(7)C1 s(29.33%)p2.09(61.22%)d0.32(9.45%) 0.000000571 - 2.806595314
25 RY*(8)C1 s(0.94%)p96.58(90.84%)d8.74(8.22%) 0.000002374 - 0.723791975
26 RY*(9)C1 s(90.75%)p0.06(5.48%)d0.04(3.77%) 0.000000735 - 17.493623589
27 RY*(10)C1 s(0.00%)p1.00(99.76%)d0.00(0.24%) -0.000000000 - 0.776559850
28 RY*(11)C1 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000000 - 0.444473548
29 RY*(12)C1 s(0.00%)p1.00(97.68%)d0.02(2.32%) 0.000000000 - 2.107683043
30 RY*(13)C1 s(79.15%)p0.22(17.31%)d0.04(3.54%) 0.000000499 - 3.524268929
31 RY*(14)C1 s(0.24%)p3.02(0.71%)d99.99(99.05%) 0.000000207 - 2.700520294
32 RY*(15)C1 s(3.01%)p14.05(42.25%)d18.21(54.74%) 0.000009553 - 2.703724041
33 RY*(16)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000000000 - 2.480695202
34 RY*(17)C1 s(0.00%)p1.00(0.25%)d99.99(99.75%) -0.000000000 - 2.504890039
35 RY*(18)C1 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000000 - 2.060614382
36 RY*(19)C1 s(0.45%)p99.99(97.59%)d4.37(1.96%) 0.000005305 - 2.379730241
37 RY*(20)C1 s(0.05%)p18.90(0.98%)d99.99(98.96%) 0.000000146 - 2.850086236
38 RY*(21)C1 s(0.28%)p1.20(0.34%)d99.99(99.37%) 0.000001180 - 2.770788419
39 RY*(22)C1 s(6.57%)p2.48(16.30%)d11.75(77.14%) 0.000000265 - 2.194642820
40 RY*(1)O2 s(30.43%)p1.72(52.26%)d0.57(17.31%) 0.001366243 - 1.646002479
41 RY*(2)O2 s(18.00%)p3.61(65.00%)d0.94(17.00%) 0.000852473 - 1.159250462
42 RY*(3)O2 s(0.00%)p1.00(92.89%)d0.08(7.11%) 0.000828406 - 0.835592539
43 RY*(4)O2 s(4.47%)p16.35(73.09%)d5.02(22.44%) 0.000151481 - 1.063962077
44 RY*(5)O2 s(21.13%)p1.30(27.54%)d2.43(51.34%) 0.000097614 - 1.361661156
45 RY*(6)O2 s(0.71%)p99.99(91.43%)d11.02(7.86%) 0.000012286 - 1.071153060
46 RY*(7)O2 s(9.51%)p1.39(13.25%)d8.12(77.24%) 0.000021061 - 1.794723128
47 RY*(8)O2 s(5.93%)p12.75(75.58%)d3.12(18.49%) 0.000000035 - 1.629607477
48 RY*(9)O2 s(7.42%)p12.11(89.93%)d0.36(2.64%) 0.000000001 - 4.533686874
49 RY*(10)O2 s(99.87%)p0.00(0.08%)d0.00(0.05%) 0.000000000 - 49.528309224
50 RY*(11)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.265861450
51 RY*(12)O2 s(0.00%)p1.00(100.00%) 0.000000000 - 4.294536205
52 RY*(13)O2 s(23.95%)p0.59(14.06%)d2.59(61.98%) 0.000000000 - 2.010362809
53 RY*(14)O2 s(1.18%)p0.29(0.34%)d83.79(98.48%) 0.000000003 - 6.760036638
54 RY*(15)O2 s(0.00%)p1.00(1.85%)d53.02(98.15%) -0.000000000 - 1.425901040
55 RY*(16)O2 s(0.00%)p1.00(1.25%)d78.98(98.75%) -0.000000000 - 6.642597556
56 RY*(17)O2 s(0.00%)p1.00(1.54%)d64.01(98.46%) -0.000000000 - 1.366958782
57 RY*(18)O2 s(0.00%)p1.00(2.70%)d36.08(97.30%) 0.000000000 - 6.528019260
58 RY*(19)O2 s(5.11%)p16.68(85.26%)d1.88(9.63%) 0.000000010 - 4.421448293
59 RY*(20)O2 s(0.64%)p8.22(5.30%)d99.99(94.06%) 0.000000000 - 6.489328624
60 RY*(21)O2 s(71.72%)p0.11(7.58%)d0.29(20.69%) 0.000000016 - 1.527892225
61 RY*(22)O2 s(0.01%)p6.65(0.08%)d99.99(99.91%) 0.000000004 - 6.776339862
62 RY*(1)H3 s(92.44%)p0.08(7.56%) 0.001755157 - 1.121978935
63 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000635406 - 1.858072060
64 RY*(3)H3 s(73.36%)p0.36(26.64%) 0.000402656 - 1.698229455
65 RY*(4)H3 s(30.28%)p2.30(69.72%) 0.000262702 - 2.076631912
66 RY*(5)H3 s(3.97%)p24.17(96.03%) 0.000007850 - 2.654073854
67 RY*(1)O4 s(22.99%)p3.05(70.07%)d0.30(6.94%) 0.004564123 - 0.966740774
68 RY*(2)O4 s(0.00%)p1.00(70.26%)d0.42(29.74%) 0.000512648 - 1.312923178
69 RY*(3)O4 s(47.53%)p0.53(24.99%)d0.58(27.47%) 0.000381608 - 1.119582842
70 RY*(4)O4 s(6.19%)p8.38(51.89%)d6.77(41.91%) 0.000158214 - 2.091991713
71 RY*(5)O4 s(8.02%)p8.31(66.64%)d3.16(25.34%) 0.000089057 - 2.006219652
72 RY*(6)O4 s(6.75%)p13.68(92.31%)d0.14(0.94%) 0.000004595 - 3.135888328
73 RY*(7)O4 s(58.91%)p0.55(32.56%)d0.14(8.53%) 0.000007110 - 1.133556226
74 RY*(8)O4 s(1.19%)p82.52(98.36%)d0.38(0.45%) 0.000000131 - 0.973150170
75 RY*(9)O4 s(0.20%)p99.99(99.39%)d2.02(0.41%) 0.000000226 - 4.729803528
76 RY*(10)O4 s(99.81%)p0.00(0.17%)d0.00(0.02%) 0.000000014 - 49.519054757
77 RY*(11)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.675613776
78 RY*(12)O4 s(0.00%)p1.00(99.54%)d0.00(0.46%) 0.000000000 - 4.798207760
79 RY*(13)O4 s(19.02%)p1.02(19.48%)d3.23(61.50%) 0.000005877 - 2.043648306
80 RY*(14)O4 s(0.04%)p71.45(2.67%)d99.99(97.29%) 0.000001106 - 6.752773637
81 RY*(15)O4 s(0.00%)p1.00(2.02%)d48.44(97.98%) -0.000000000 - 1.511233580
82 RY*(16)O4 s(0.00%)p1.00(5.19%)d18.25(94.81%) 0.000000000 - 6.535164899
83 RY*(17)O4 s(0.00%)p1.00(21.43%)d3.67(78.57%) -0.000000000 - 1.378926685
84 RY*(18)O4 s(0.00%)p1.00(1.95%)d50.30(98.05%) -0.000000000 - 6.612918589
85 RY*(19)O4 s(10.37%)p3.21(33.25%)d5.44(56.38%) 0.000007676 - 1.757245511
86 RY*(20)O4 s(0.27%)p4.13(1.13%)d99.99(98.60%) 0.000000158 - 6.843843435
87 RY*(21)O4 s(18.44%)p0.44(8.07%)d3.99(73.49%) 0.000001179 - 1.678114234
88 RY*(22)O4 s(0.18%)p0.61(0.11%)d99.99(99.71%) 0.000000277 - 6.793404257
89 RY*(1)H5 s(96.93%)p0.03(3.07%) 0.002467516 - 0.402649673
90 RY*(2)H5 s(71.42%)p0.40(28.58%) 0.000154758 - 1.996590866
91 RY*(3)H5 s(30.65%)p2.26(69.35%) 0.000086836 - 2.159028462
92 RY*(4)H5 s(0.00%)p1.00(100.00%) 0.000070202 - 1.659797930
93 RY*(5)H5 s(1.07%)p92.74(98.93%) 0.000052249 - 2.727331361

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.997261028 - -0.958233250
2 BD(1)C1-O4 3, 4 1.999115883 - -0.414205910
3 BD(2)C1-O4 5, 6 1.998773213 - -1.117122753
4 BD(1)C1-H5 7, 8 1.983160205 - -0.584160976
5 BD(1)O2-H3 9, 10 1.988145902 - -0.779510419
6 CR(1)C1 11 1.999671146 - -10.212519886
7 CR(1)O2 12 1.999770980 - -18.991198703
8 CR(1)O4 13 1.999743024 - -18.876812599
9 LP(1)O2 14 1.980677104 - -0.654493226
10 LP(2)O2 15 1.818841338 - -0.363733119
11 LP(1)O4 16 1.985720952 - -0.731255322
12 LP(2)O4 17 1.842234661 - -0.291432272
13 RY*(1)C1 18 0.014909971 - 1.117219226
14 RY*(2)C1 19 0.009012162 - 1.247215989
15 RY*(3)C1 20 0.002332371 - 2.338126070
16 RY*(4)C1 21 0.001559220 - 2.113596952
17 RY*(5)C1 22 0.000933486 - 2.931309455
18 RY*(6)C1 23 0.000046782 - 1.459635696
19 RY*(7)C1 24 0.000000571 - 2.806595314
20 RY*(8)C1 25 0.000002374 - 0.723791975
21 RY*(9)C1 26 0.000000735 - 17.493623589
22 RY*(10)C1 27 -0.000000000 - 0.776559850
23 RY*(11)C1 28 0.000000000 - 0.444473548
24 RY*(12)C1 29 0.000000000 - 2.107683043
25 RY*(13)C1 30 0.000000499 - 3.524268929
26 RY*(14)C1 31 0.000000207 - 2.700520294
27 RY*(15)C1 32 0.000009553 - 2.703724041
28 RY*(16)C1 33 0.000000000 - 2.480695202
29 RY*(17)C1 34 -0.000000000 - 2.504890039
30 RY*(18)C1 35 0.000000000 - 2.060614382
31 RY*(19)C1 36 0.000005305 - 2.379730241
32 RY*(20)C1 37 0.000000146 - 2.850086236
33 RY*(21)C1 38 0.000001180 - 2.770788419
34 RY*(22)C1 39 0.000000265 - 2.194642820
35 RY*(1)O2 40 0.001366243 - 1.646002479
36 RY*(2)O2 41 0.000852473 - 1.159250462
37 RY*(3)O2 42 0.000828406 - 0.835592539
38 RY*(4)O2 43 0.000151481 - 1.063962077
39 RY*(5)O2 44 0.000097614 - 1.361661156
40 RY*(6)O2 45 0.000012286 - 1.071153060
41 RY*(7)O2 46 0.000021061 - 1.794723128
42 RY*(8)O2 47 0.000000035 - 1.629607477
43 RY*(9)O2 48 0.000000001 - 4.533686874
44 RY*(10)O2 49 0.000000000 - 49.528309224
45 RY*(11)O2 50 0.000000000 - 1.265861450
46 RY*(12)O2 51 0.000000000 - 4.294536205
47 RY*(13)O2 52 0.000000000 - 2.010362809
48 RY*(14)O2 53 0.000000003 - 6.760036638
49 RY*(15)O2 54 -0.000000000 - 1.425901040
50 RY*(16)O2 55 -0.000000000 - 6.642597556
51 RY*(17)O2 56 -0.000000000 - 1.366958782
52 RY*(18)O2 57 0.000000000 - 6.528019260
53 RY*(19)O2 58 0.000000010 - 4.421448293
54 RY*(20)O2 59 0.000000000 - 6.489328624
55 RY*(21)O2 60 0.000000016 - 1.527892225
56 RY*(22)O2 61 0.000000004 - 6.776339862
57 RY*(1)H3 62 0.001755157 - 1.121978935
58 RY*(2)H3 63 0.000635406 - 1.858072060
59 RY*(3)H3 64 0.000402656 - 1.698229455
60 RY*(4)H3 65 0.000262702 - 2.076631912
61 RY*(5)H3 66 0.000007850 - 2.654073854
62 RY*(1)O4 67 0.004564123 - 0.966740774
63 RY*(2)O4 68 0.000512648 - 1.312923178
64 RY*(3)O4 69 0.000381608 - 1.119582842
65 RY*(4)O4 70 0.000158214 - 2.091991713
66 RY*(5)O4 71 0.000089057 - 2.006219652
67 RY*(6)O4 72 0.000004595 - 3.135888328
68 RY*(7)O4 73 0.000007110 - 1.133556226
69 RY*(8)O4 74 0.000000131 - 0.973150170
70 RY*(9)O4 75 0.000000226 - 4.729803528
71 RY*(10)O4 76 0.000000014 - 49.519054757
72 RY*(11)O4 77 -0.000000000 - 0.675613776
73 RY*(12)O4 78 0.000000000 - 4.798207760
74 RY*(13)O4 79 0.000005877 - 2.043648306
75 RY*(14)O4 80 0.000001106 - 6.752773637
76 RY*(15)O4 81 -0.000000000 - 1.511233580
77 RY*(16)O4 82 0.000000000 - 6.535164899
78 RY*(17)O4 83 -0.000000000 - 1.378926685
79 RY*(18)O4 84 -0.000000000 - 6.612918589
80 RY*(19)O4 85 0.000007676 - 1.757245511
81 RY*(20)O4 86 0.000000158 - 6.843843435
82 RY*(21)O4 87 0.000001179 - 1.678114234
83 RY*(22)O4 88 0.000000277 - 6.793404257
84 RY*(1)H5 89 0.002467516 - 0.402649673
85 RY*(2)H5 90 0.000154758 - 1.996590866
86 RY*(3)H5 91 0.000086836 - 2.159028462
87 RY*(4)H5 92 0.000070202 - 1.659797930
88 RY*(5)H5 93 0.000052249 - 2.727331361
89 BD*(1)C1-O2 0.094038330 - 0.331727459
90 BD*(1)C1-O4 0.177663746 - -0.022952221
91 BD*(2)C1-O4 0.014534275 - 0.616191610
92 BD*(1)C1-H5 0.064309572 - 0.324204196
93 BD*(1)O2-H3 0.012564847 - 0.358055827

Quote

IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA