WebMO Job Summary

391102: CH3ON formamide, 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 CH3NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -169.957728358 Hartree
Dipole Moment 4.0203 Debye
Server class (392680)
CPU time 76 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 73.5036571 2.45181808743
b 11.3773070 0.37950611152
c 9.8523112 0.32863772710

Partial Charges

Atom Symbol Charge
1 C 0.244895  
2 N -0.304602  
3 H 0.228881  
4 H 0.216433  
5 O -0.461908  
6 H 0.076300  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.10346
2 - 2 - -14.35284
3 - 2 - -10.28243
4 - 2 - -1.05157
5 - 2 - -0.92492
6 - 2 - -0.64025
7 - 2 - -0.57148
8 - 2 - -0.49524
9 - 2 - -0.42978
10 - 2 - -0.41961
11 - 2 - -0.29181
12 - 2 - -0.27369
13 - 0 - -0.00674
14 - 0 - 0.00147
15 - 0 - 0.02196
16 - 0 - 0.04899
17 - 0 - 0.05988
18 - 0 - 0.08856
19 - 0 - 0.09311
20 - 0 - 0.12755
21 - 0 - 0.1387
22 - 0 - 0.1706
23 - 0 - 0.19274
24 - 0 - 0.20667
25 - 0 - 0.2398
26 - 0 - 0.24857
27 - 0 - 0.27772
28 - 0 - 0.29935
29 - 0 - 0.32791
30 - 0 - 0.41845
31 - 0 - 0.4726
32 - 0 - 0.49179
33 - 0 - 0.51067
34 - 0 - 0.57678
35 - 0 - 0.61471
36 - 0 - 0.65374
37 - 0 - 0.65442
38 - 0 - 0.67407
39 - 0 - 0.7439
40 - 0 - 0.7892
41 - 0 - 0.79949
42 - 0 - 0.87883
43 - 0 - 0.93141
44 - 0 - 0.9681
45 - 0 - 1.02155
46 - 0 - 1.05997
47 - 0 - 1.10069
48 - 0 - 1.13585
49 - 0 - 1.22089
50 - 0 - 1.28627
51 - 0 - 1.31957
52 - 0 - 1.38905
53 - 0 - 1.4849
54 - 0 - 1.52947
55 - 0 - 1.577
56 - 0 - 1.67157
57 - 0 - 1.71898
58 - 0 - 1.74679
59 - 0 - 1.75611
60 - 0 - 1.80189
61 - 0 - 1.90506
62 - 0 - 2.05125
63 - 0 - 2.08142
64 - 0 - 2.197
65 - 0 - 2.27459
66 - 0 - 2.43593
67 - 0 - 2.50554
68 - 0 - 2.58912
69 - 0 - 2.66353
70 - 0 - 2.7595
71 - 0 - 2.76207
72 - 0 - 2.80649
73 - 0 - 3.11585
74 - 0 - 3.21962
75 - 0 - 3.31278
76 - 0 - 3.35798
77 - 0 - 3.36861
78 - 0 - 3.40396
79 - 0 - 3.69679
80 - 0 - 3.82003
81 - 0 - 3.92605
82 - 0 - 4.80005
83 - 0 - 4.82258
84 - 0 - 4.89706
85 - 0 - 4.92434
86 - 0 - 5.00766
87 - 0 - 5.03405
88 - 0 - 5.1422
89 - 0 - 5.30822
90 - 0 - 5.45669
91 - 0 - 6.04524
92 - 0 - 6.80901
93 - 0 - 6.85083
94 - 0 - 7.02434
95 - 0 - 7.20993
96 - 0 - 7.24079
97 - 0 - 24.04312
98 - 0 - 35.57315
99 - 0 - 49.96704
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.53496  
2 N -0.81019  
3 H 0.39635  
4 H 0.38912  
5 O -0.61326  
6 H 0.10302  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999617883 - -10.163359274
2 C1 Val(2S) 0.854674744 - -0.176550244
3 C1 Ryd(3S) 0.011935540 - 0.613080415
4 C1 Ryd(4S) 0.000137103 - 1.066876269
5 C1 Ryd(5S) 0.000037998 - 22.189709166
6 C1 Val(2p) 0.806630504 - -0.018202657
7 C1 Ryd(4p) 0.014417819 - 1.090018860
8 C1 Ryd(3p) 0.000770306 - 0.509112199
9 C1 Ryd(5p) 0.000180399 - 2.277870136
10 C1 Val(2p) 0.998811810 - -0.069618732
11 C1 Ryd(4p) 0.004095937 - 1.176289443
12 C1 Ryd(3p) 0.000863861 - 0.450377071
13 C1 Ryd(5p) 0.000156378 - 2.220339840
14 C1 Val(2p) 0.764403221 - -0.128331355
15 C1 Ryd(4p) 0.001498873 - 0.737355913
16 C1 Ryd(3p) 0.000329865 - 0.300575547
17 C1 Ryd(5p) 0.000227034 - 2.294140280
18 C1 Ryd(4d) 0.002341138 - 3.440926362
19 C1 Ryd(3d) 0.000046100 - 2.702278693
20 C1 Ryd(4d) 0.001768713 - 2.865253955
21 C1 Ryd(3d) 0.000108363 - 2.078771769
22 C1 Ryd(4d) 0.000322757 - 2.646136174
23 C1 Ryd(3d) 0.000005447 - 1.958642790
24 C1 Ryd(4d) 0.001233481 - 3.512994129
25 C1 Ryd(3d) 0.000067272 - 2.920303118
26 C1 Ryd(4d) 0.000292183 - 2.940345840
27 C1 Ryd(3d) 0.000069126 - 2.454853034
28 N2 Cor(1S) 1.999467114 - -14.189267004
29 N2 Val(2S) 1.335150042 - -0.597624062
30 N2 Ryd(3S) 0.000490819 - 0.455875518
31 N2 Ryd(4S) 0.000235099 - 1.274273800
32 N2 Ryd(5S) 0.000000188 - 35.204711033
33 N2 Val(2p) 1.356007237 - -0.250891256
34 N2 Ryd(4p) 0.001833647 - 0.680674332
35 N2 Ryd(3p) 0.000187437 - 0.532480600
36 N2 Ryd(5p) 0.000028909 - 4.513993197
37 N2 Val(2p) 1.357023863 - -0.253774417
38 N2 Ryd(4p) 0.001681899 - 0.667138907
39 N2 Ryd(3p) 0.000209942 - 0.464783693
40 N2 Ryd(5p) 0.000068143 - 4.464228534
41 N2 Val(2p) 1.745687526 - -0.282344736
42 N2 Ryd(3p) 0.004442941 - 0.373355711
43 N2 Ryd(4p) 0.000013521 - 0.552426803
44 N2 Ryd(5p) 0.000001904 - 3.772397409
45 N2 Ryd(3d) 0.002872202 - 1.743379202
46 N2 Ryd(4d) 0.000022595 - 4.949778834
47 N2 Ryd(3d) 0.000137744 - 1.131273184
48 N2 Ryd(4d) 0.000003128 - 4.568019422
49 N2 Ryd(3d) 0.000449775 - 1.162316648
50 N2 Ryd(4d) 0.000060529 - 4.579771481
51 N2 Ryd(3d) 0.001451702 - 1.604252831
52 N2 Ryd(4d) 0.000213305 - 4.940567844
53 N2 Ryd(3d) 0.002438261 - 1.447980521
54 N2 Ryd(4d) 0.000009817 - 4.745203870
55 H3 Val(1S) 0.600345185 - 0.066319479
56 H3 Ryd(2S) 0.001945264 - 0.913846249
57 H3 Ryd(3S) 0.000162295 - 1.922783709
58 H3 Ryd(2p) 0.000201710 - 2.217259041
59 H3 Ryd(2p) 0.000286900 - 2.728195647
60 H3 Ryd(2p) 0.000706325 - 1.825548294
61 H4 Val(1S) 0.608530394 - 0.056811308
62 H4 Ryd(2S) 0.001081326 - 0.794746088
63 H4 Ryd(3S) 0.000188377 - 1.999680958
64 H4 Ryd(2p) 0.000305722 - 2.744302367
65 H4 Ryd(2p) 0.000162758 - 2.216118188
66 H4 Ryd(2p) 0.000611981 - 1.820040333
67 O5 Cor(1S) 1.999758139 - -18.845296090
68 O5 Val(2S) 1.706006124 - -0.882527414
69 O5 Ryd(3S) 0.003593948 - 0.839230549
70 O5 Ryd(4S) 0.000134443 - 1.394395999
71 O5 Ryd(5S) 0.000000377 - 49.662358074
72 O5 Val(2p) 1.563811193 - -0.291333952
73 O5 Ryd(3p) 0.001166821 - 0.750973927
74 O5 Ryd(4p) 0.000191232 - 0.953327925
75 O5 Ryd(5p) 0.000115981 - 5.560912712
76 O5 Val(2p) 1.840637158 - -0.256465999
77 O5 Ryd(3p) 0.004226156 - 0.589276970
78 O5 Ryd(4p) 0.000058738 - 0.939651335
79 O5 Ryd(5p) 0.000005771 - 5.043781013
80 O5 Val(2p) 1.472676295 - -0.246015263
81 O5 Ryd(3p) 0.000912831 - 0.509646730
82 O5 Ryd(4p) 0.000006665 - 0.898232545
83 O5 Ryd(5p) 0.000013785 - 4.937976939
84 O5 Ryd(3d) 0.005607344 - 1.771585212
85 O5 Ryd(4d) 0.000099159 - 6.960644311
86 O5 Ryd(3d) 0.005224280 - 1.573566204
87 O5 Ryd(4d) 0.000036504 - 6.864467992
88 O5 Ryd(3d) 0.000244717 - 1.509759661
89 O5 Ryd(4d) 0.000008822 - 6.742611711
90 O5 Ryd(3d) 0.006609476 - 2.028221108
91 O5 Ryd(4d) 0.000033955 - 7.001553102
92 O5 Ryd(3d) 0.002067161 - 1.714019609
93 O5 Ryd(4d) 0.000009122 - 6.860917892
94 H6 Val(1S) 0.892728303 - -0.042327487
95 H6 Ryd(2S) 0.003168966 - 0.373730358
96 H6 Ryd(3S) 0.000126955 - 2.180771940
97 H6 Ryd(2p) 0.000143040 - 2.226739171
98 H6 Ryd(2p) 0.000718702 - 2.648886025
99 H6 Ryd(2p) 0.000096454 - 1.683839205

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(33.37%)p1.99(66.54%)d0.00(0.09%) 0.796746122 - -0.055779521
2 BD(1)N2(C1) 2s(38.97%)p1.56(60.80%)d0.01(0.23%) 1.264033819 - -0.352693577
3 BD(1)C1(O5) 1s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.766012484 - -0.131004583
4 BD(1)O5(C1) 5s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.478039843 - -0.248606630
5 BD(2)C1(O5) 1s(35.01%)p1.85(64.88%)d0.00(0.11%) 0.715034441 - 0.019109718
6 BD(2)O5(C1) 5s(40.02%)p1.49(59.43%)d0.01(0.55%) 1.288594540 - -0.471548485
7 BD(1)C1(H6) 1s(32.28%)p2.10(67.66%)d0.00(0.06%) 1.161082015 - -0.179258959
8 BD(1)H6(C1) 6s(99.93%)p0.00(0.07%) 0.893281629 - -0.035862787
9 BD(1)N2(H3) 2s(30.39%)p2.29(69.50%)d0.00(0.11%) 1.402037579 - -0.367179175
10 BD(1)H3(N2) 3s(99.95%)p0.00(0.05%) 0.600618591 - 0.073095558
11 BD(1)N2(H4) 2s(30.46%)p2.28(69.41%)d0.00(0.13%) 1.391184833 - -0.365520133
12 BD(1)H4(N2) 4s(99.95%)p0.00(0.05%) 0.608798692 - 0.061953239
13 CR(1)C1 s(100.00%) 1.999617588 - -10.163475877
14 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999466378 - -14.189751707
15 CR(1)O5 s(100.00%)p0.00(0.00%) 1.999756764 - -18.846500751
16 LP(1)N2 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.749023532 - -0.284011612
17 LP(1)O5 s(60.04%)p0.66(39.88%)d0.00(0.08%) 1.985329788 - -0.695896907
18 LP(2)O5 s(0.03%)p99.99(99.67%)d8.85(0.30%) 1.855016258 - -0.258224791
19 RY*(1)C1 s(5.53%)p16.56(91.56%)d0.53(2.91%) 0.011876468 - 1.221596570
20 RY*(2)C1 s(51.50%)p0.58(29.99%)d0.36(18.52%) 0.008410799 - 1.187239766
21 RY*(3)C1 s(11.82%)p6.28(74.17%)d1.19(14.01%) 0.002829956 - 1.185405088
22 RY*(4)C1 s(0.00%)p1.00(7.88%)d11.69(92.12%) 0.002651788 - 2.325063767
23 RY*(5)C1 s(18.09%)p1.09(19.78%)d3.44(62.13%) 0.000663688 - 3.199637045
24 RY*(6)C1 s(23.80%)p2.88(68.52%)d0.32(7.68%) 0.000097503 - 0.626508261
25 RY*(7)C1 s(98.89%)p0.00(0.40%)d0.01(0.71%) 0.000001497 - 21.602740040
26 RY*(8)C1 s(22.09%)p2.65(58.52%)d0.88(19.39%) 0.000001096 - 1.085664498
27 RY*(9)C1 s(36.88%)p1.71(62.99%)d0.00(0.13%) 0.000000066 - 1.853442145
28 RY*(10)C1 s(0.00%)p1.00(98.61%)d0.01(1.39%) -0.000000000 - 0.774344604
29 RY*(11)C1 s(0.00%)p1.00(99.12%)d0.01(0.88%) -0.000000000 - 0.306273833
30 RY*(12)C1 s(0.00%)p1.00(93.27%)d0.07(6.73%) 0.000000000 - 2.446759621
31 RY*(13)C1 s(6.34%)p13.75(87.17%)d1.02(6.49%) 0.000004110 - 0.859184130
32 RY*(14)C1 s(0.75%)p1.29(0.97%)d99.99(98.28%) 0.000000023 - 2.745333121
33 RY*(15)C1 s(9.37%)p9.45(88.52%)d0.22(2.11%) 0.000004384 - 2.220877795
34 RY*(16)C1 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000000 - 2.448887206
35 RY*(17)C1 s(0.00%)p1.00(0.78%)d99.99(99.22%) -0.000000000 - 2.620122087
36 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.962098536
37 RY*(19)C1 s(4.55%)p2.44(11.08%)d18.54(84.37%) 0.000006986 - 3.134214692
38 RY*(20)C1 s(0.03%)p10.08(0.27%)d99.99(99.71%) 0.000000037 - 2.942742780
39 RY*(21)C1 s(0.14%)p0.51(0.07%)d99.99(99.79%) 0.000001193 - 2.923771549
40 RY*(22)C1 s(9.56%)p0.72(6.91%)d8.74(83.53%) 0.000001614 - 2.728690826
41 RY*(1)N2 s(0.00%)p1.00(91.48%)d0.09(8.52%) 0.001773536 - 0.534395570
42 RY*(2)N2 s(4.74%)p16.59(78.61%)d3.51(16.65%) 0.001395010 - 1.281987989
43 RY*(3)N2 s(31.44%)p0.84(26.41%)d1.34(42.15%) 0.000785410 - 1.294691002
44 RY*(4)N2 s(2.35%)p29.12(68.43%)d12.44(29.23%) 0.000245484 - 0.898414334
45 RY*(5)N2 s(28.75%)p1.68(48.20%)d0.80(23.05%) 0.000193168 - 1.922883735
46 RY*(6)N2 s(2.92%)p2.15(6.29%)d31.06(90.79%) 0.000038287 - 1.303393138
47 RY*(7)N2 s(25.10%)p2.87(72.03%)d0.11(2.86%) 0.000000010 - 0.762564267
48 RY*(8)N2 s(6.22%)p13.17(81.90%)d1.91(11.88%) 0.000000266 - 3.794597666
49 RY*(9)N2 s(66.77%)p0.08(5.19%)d0.42(28.04%) 0.000004724 - 1.346390259
50 RY*(10)N2 s(20.00%)p3.91(78.27%)d0.09(1.73%) 0.000003453 - 0.570897676
51 RY*(11)N2 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000000 - 0.530290537
52 RY*(12)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 3.772441414
53 RY*(13)N2 s(6.11%)p4.67(28.52%)d10.71(65.38%) 0.000002999 - 1.374704817
54 RY*(14)N2 s(0.31%)p3.66(1.13%)d99.99(98.56%) 0.000000078 - 4.954249052
55 RY*(15)N2 s(0.00%)p1.00(5.76%)d16.37(94.24%) -0.000000000 - 1.118494866
56 RY*(16)N2 s(0.00%)p1.00(0.10%)d99.99(99.90%) -0.000000000 - 4.548559370
57 RY*(17)N2 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000000 - 1.168652048
58 RY*(18)N2 s(0.00%)p1.00(2.46%)d39.60(97.54%) -0.000000000 - 4.468393729
59 RY*(19)N2 s(4.62%)p19.31(89.18%)d1.34(6.20%) 0.000000429 - 3.978146067
60 RY*(20)N2 s(0.84%)p19.03(15.94%)d99.31(83.22%) 0.000000264 - 4.178387330
61 RY*(21)N2 s(99.95%)p0.00(0.03%)d0.00(0.02%) 0.000000000 - 35.157809720
62 RY*(22)N2 s(0.05%)p3.33(0.17%)d99.99(99.78%) 0.000000030 - 4.853793516
63 RY*(1)H3 s(96.58%)p0.04(3.42%) 0.002031415 - 0.936386976
64 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000706325 - 1.825548294
65 RY*(3)H3 s(91.50%)p0.09(8.50%) 0.000173468 - 2.090536345
66 RY*(4)H3 s(5.49%)p17.22(94.51%) 0.000091442 - 2.098304926
67 RY*(5)H3 s(6.48%)p14.43(93.52%) 0.000026437 - 2.650080320
68 RY*(1)H4 s(95.92%)p0.04(4.08%) 0.001130249 - 0.869505098
69 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000611981 - 1.820040333
70 RY*(3)H4 s(96.88%)p0.03(3.12%) 0.000193472 - 2.089241739
71 RY*(4)H4 s(3.55%)p27.17(96.45%) 0.000118468 - 2.151424959
72 RY*(5)H4 s(3.70%)p26.05(96.30%) 0.000027696 - 2.639533874
73 RY*(1)O5 s(17.51%)p4.49(78.57%)d0.22(3.92%) 0.004706150 - 0.873990404
74 RY*(2)O5 s(0.00%)p1.00(87.47%)d0.14(12.53%) 0.001084057 - 0.892501625
75 RY*(3)O5 s(67.22%)p0.41(27.48%)d0.08(5.30%) 0.000462384 - 0.773163522
76 RY*(4)O5 s(1.32%)p38.39(50.69%)d36.36(47.99%) 0.000127856 - 1.432577986
77 RY*(5)O5 s(0.99%)p46.52(45.96%)d53.69(53.05%) 0.000079338 - 3.123880865
78 RY*(6)O5 s(10.63%)p6.73(71.55%)d1.68(17.82%) 0.000051135 - 1.317627140
79 RY*(7)O5 s(96.59%)p0.02(1.93%)d0.02(1.47%) 0.000000039 - 1.621332626
80 RY*(8)O5 s(4.11%)p22.60(92.80%)d0.75(3.09%) 0.000000247 - 0.862772286
81 RY*(9)O5 s(0.05%)p99.99(99.05%)d18.18(0.90%) 0.000000017 - 5.004344570
82 RY*(10)O5 s(99.75%)p0.00(0.16%)d0.00(0.10%) 0.000000015 - 49.541680066
83 RY*(11)O5 s(0.00%)p1.00(100.00%) -0.000000000 - 0.828783056
84 RY*(12)O5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 4.973560181
85 RY*(13)O5 s(0.73%)p99.99(76.39%)d31.35(22.88%) 0.000000672 - 4.086971214
86 RY*(14)O5 s(0.43%)p8.48(3.63%)d99.99(95.94%) 0.000000037 - 6.454028152
87 RY*(15)O5 s(0.00%)p1.00(2.33%)d41.86(97.67%) 0.000000000 - 1.536705237
88 RY*(16)O5 s(0.00%)p1.00(3.74%)d25.75(96.26%) -0.000000000 - 6.645334438
89 RY*(17)O5 s(0.00%)p1.00(6.14%)d15.30(93.86%) -0.000000000 - 1.450734518
90 RY*(18)O5 s(0.00%)p1.00(0.67%)d99.99(99.33%) 0.000000000 - 6.711234095
91 RY*(19)O5 s(0.23%)p99.99(43.20%)d99.99(56.57%) 0.000006202 - 1.667143260
92 RY*(20)O5 s(0.30%)p2.27(0.69%)d99.99(99.01%) 0.000000002 - 6.882777123
93 RY*(21)O5 s(0.01%)p99.99(8.71%)d99.99(91.28%) 0.000000847 - 1.589082340
94 RY*(22)O5 s(0.04%)p5.33(0.19%)d99.99(99.77%) 0.000000009 - 6.836025662
95 RY*(1)H6 s(98.46%)p0.02(1.54%) 0.003341206 - 0.405260164
96 RY*(2)H6 s(73.27%)p0.36(26.73%) 0.000149483 - 2.086483507
97 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000096454 - 1.683839205
98 RY*(4)H6 s(21.84%)p3.58(78.16%) 0.000075854 - 2.220135800
99 RY*(5)H6 s(6.51%)p14.37(93.49%) 0.000037793 - 2.711783324

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 1, 2 1.997018599 - -0.861991808
2 BD(1)C1-O5 3, 4 1.998158851 - -0.378196755
3 BD(2)C1-O5 5, 6 1.996903382 - -1.069571026
4 BD(1)C1-H6 7, 8 1.983059177 - -0.553487188
5 BD(1)N2-H3 9, 10 1.990676531 - -0.692830209
6 BD(1)N2-H4 11, 12 1.991581727 - -0.700170454
7 CR(1)C1 13 1.999617588 - -10.163475877
8 CR(1)N2 14 1.999466378 - -14.189751707
9 CR(1)O5 15 1.999756763 - -18.846500741
10 LP(1)N2 16 1.749023532 - -0.284011612
11 LP(1)O5 17 1.985329787 - -0.695896907
12 LP(2)O5 18 1.855016258 - -0.258224791
13 RY*(1)C1 19 0.011876468 - 1.221596570
14 RY*(2)C1 20 0.008410799 - 1.187239766
15 RY*(3)C1 21 0.002829956 - 1.185405088
16 RY*(4)C1 22 0.002651788 - 2.325063767
17 RY*(5)C1 23 0.000663688 - 3.199637045
18 RY*(6)C1 24 0.000097503 - 0.626508261
19 RY*(7)C1 25 0.000001497 - 21.602740040
20 RY*(8)C1 26 0.000001096 - 1.085664498
21 RY*(9)C1 27 0.000000066 - 1.853442145
22 RY*(10)C1 28 -0.000000000 - 0.774344604
23 RY*(11)C1 29 -0.000000000 - 0.306273833
24 RY*(12)C1 30 0.000000000 - 2.446759621
25 RY*(13)C1 31 0.000004110 - 0.859184130
26 RY*(14)C1 32 0.000000023 - 2.745333121
27 RY*(15)C1 33 0.000004384 - 2.220877795
28 RY*(16)C1 34 0.000000000 - 2.448887206
29 RY*(17)C1 35 -0.000000000 - 2.620122087
30 RY*(18)C1 36 0.000000000 - 1.962098536
31 RY*(19)C1 37 0.000006986 - 3.134214692
32 RY*(20)C1 38 0.000000037 - 2.942742780
33 RY*(21)C1 39 0.000001193 - 2.923771549
34 RY*(22)C1 40 0.000001614 - 2.728690826
35 RY*(1)N2 41 0.001773536 - 0.534395570
36 RY*(2)N2 42 0.001395010 - 1.281987989
37 RY*(3)N2 43 0.000785410 - 1.294691002
38 RY*(4)N2 44 0.000245484 - 0.898414334
39 RY*(5)N2 45 0.000193168 - 1.922883735
40 RY*(6)N2 46 0.000038287 - 1.303393138
41 RY*(7)N2 47 0.000000010 - 0.762564267
42 RY*(8)N2 48 0.000000266 - 3.794597666
43 RY*(9)N2 49 0.000004724 - 1.346390259
44 RY*(10)N2 50 0.000003453 - 0.570897676
45 RY*(11)N2 51 0.000000000 - 0.530290537
46 RY*(12)N2 52 -0.000000000 - 3.772441414
47 RY*(13)N2 53 0.000002999 - 1.374704817
48 RY*(14)N2 54 0.000000078 - 4.954249052
49 RY*(15)N2 55 -0.000000000 - 1.118494866
50 RY*(16)N2 56 -0.000000000 - 4.548559370
51 RY*(17)N2 57 -0.000000000 - 1.168652048
52 RY*(18)N2 58 0.000000000 - 4.468393729
53 RY*(19)N2 59 0.000000429 - 3.978146067
54 RY*(20)N2 60 0.000000264 - 4.178387330
55 RY*(21)N2 61 0.000000000 - 35.157809720
56 RY*(22)N2 62 0.000000030 - 4.853793516
57 RY*(1)H3 63 0.002031415 - 0.936386976
58 RY*(2)H3 64 0.000706325 - 1.825548294
59 RY*(3)H3 65 0.000173468 - 2.090536345
60 RY*(4)H3 66 0.000091442 - 2.098304926
61 RY*(5)H3 67 0.000026437 - 2.650080320
62 RY*(1)H4 68 0.001130249 - 0.869505098
63 RY*(2)H4 69 0.000611981 - 1.820040333
64 RY*(3)H4 70 0.000193472 - 2.089241739
65 RY*(4)H4 71 0.000118468 - 2.151424959
66 RY*(5)H4 72 0.000027696 - 2.639533874
67 RY*(1)O5 73 0.004706150 - 0.873990404
68 RY*(2)O5 74 0.001084057 - 0.892501625
69 RY*(3)O5 75 0.000462384 - 0.773163522
70 RY*(4)O5 76 0.000127856 - 1.432577986
71 RY*(5)O5 77 0.000079338 - 3.123880865
72 RY*(6)O5 78 0.000051135 - 1.317627140
73 RY*(7)O5 79 0.000000039 - 1.621332626
74 RY*(8)O5 80 0.000000247 - 0.862772286
75 RY*(9)O5 81 0.000000017 - 5.004344570
76 RY*(10)O5 82 0.000000015 - 49.541680066
77 RY*(11)O5 83 -0.000000000 - 0.828783056
78 RY*(12)O5 84 0.000000000 - 4.973560181
79 RY*(13)O5 85 0.000000672 - 4.086971214
80 RY*(14)O5 86 0.000000037 - 6.454028152
81 RY*(15)O5 87 -0.000000000 - 1.536705237
82 RY*(16)O5 88 -0.000000000 - 6.645334438
83 RY*(17)O5 89 -0.000000000 - 1.450734518
84 RY*(18)O5 90 0.000000000 - 6.711234095
85 RY*(19)O5 91 0.000006202 - 1.667143260
86 RY*(20)O5 92 0.000000002 - 6.882777123
87 RY*(21)O5 93 0.000000847 - 1.589082340
88 RY*(22)O5 94 0.000000009 - 6.836025662
89 RY*(1)H6 95 0.003341206 - 0.405260164
90 RY*(2)H6 96 0.000149483 - 2.086483507
91 RY*(3)H6 97 0.000096454 - 1.683839205
92 RY*(4)H6 98 0.000075854 - 2.220135800
93 RY*(5)H6 99 0.000037793 - 2.711783324
94 BD*(1)C1-N2 0.063761341 - 0.453518711
95 BD*(1)C1-O5 0.245893476 - -0.001414458
96 BD*(2)C1-O5 0.006725598 - 0.617132260
97 BD*(1)C1-H6 0.071304467 - 0.338365442
98 BD*(1)N2-H3 0.011979640 - 0.398746593
99 BD*(1)N2-H4 0.008401797 - 0.396603560

Quote

IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD