WebMO Job Summary

135427: C5H10 trans-2-pentene, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C5H10
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -196.540439861 Hartree
Dipole Moment 0.0422 Debye
Server class (136536)
CPU time 18.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 17.1769487 0.57296133514
b 2.0739770 0.06918042615
c 2.0178288 0.06730752379

Partial Charges

Atom Symbol Charge
1 C -0.485692  
2 C -0.092636  
3 C -0.080932  
4 C -0.294952  
5 C -0.438730  
6 H 0.141670  
7 H 0.149111  
8 H 0.142434  
9 H 0.140108  
10 H 0.136957  
11 H 0.111331  
12 H 0.115520  
13 H 0.150442  
14 H 0.152620  
15 H 0.152749  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.18169
2 - 2 - -10.17836
3 - 2 - -10.17714
4 - 2 - -10.17502
5 - 2 - -10.17257
6 - 2 - -0.7965
7 - 2 - -0.74702
8 - 2 - -0.67442
9 - 2 - -0.60174
10 - 2 - -0.54169
11 - 2 - -0.44813
12 - 2 - -0.44736
13 - 2 - -0.40833
14 - 2 - -0.402
15 - 2 - -0.39258
16 - 2 - -0.36331
17 - 2 - -0.35377
18 - 2 - -0.33529
19 - 2 - -0.32534
20 - 2 - -0.23531
21 - 0 - 0.03357
22 - 0 - 0.11361
23 - 0 - 0.11958
24 - 0 - 0.12274
25 - 0 - 0.15533
26 - 0 - 0.16874
27 - 0 - 0.17311
28 - 0 - 0.17783
29 - 0 - 0.18898
30 - 0 - 0.19048
31 - 0 - 0.1961
32 - 0 - 0.235
33 - 0 - 0.26049
34 - 0 - 0.31754
35 - 0 - 0.43276
36 - 0 - 0.50514
37 - 0 - 0.51619
38 - 0 - 0.52924
39 - 0 - 0.53953
40 - 0 - 0.56669
41 - 0 - 0.59658
42 - 0 - 0.61136
43 - 0 - 0.6369
44 - 0 - 0.64886
45 - 0 - 0.70478
46 - 0 - 0.73658
47 - 0 - 0.76116
48 - 0 - 0.78111
49 - 0 - 0.80329
50 - 0 - 0.84072
51 - 0 - 0.87502
52 - 0 - 0.88775
53 - 0 - 0.88946
54 - 0 - 0.90078
55 - 0 - 0.91127
56 - 0 - 0.92908
57 - 0 - 0.94859
58 - 0 - 0.96264
59 - 0 - 0.97669
60 - 0 - 1.01803
61 - 0 - 1.12781
62 - 0 - 1.21287
63 - 0 - 1.2852
64 - 0 - 1.3446
65 - 0 - 1.40857
66 - 0 - 1.45542
67 - 0 - 1.54108
68 - 0 - 1.63004
69 - 0 - 1.65813
70 - 0 - 1.77607
71 - 0 - 1.80726
72 - 0 - 1.8726
73 - 0 - 1.92818
74 - 0 - 1.96167
75 - 0 - 1.97175
76 - 0 - 1.99743
77 - 0 - 2.07966
78 - 0 - 2.14749
79 - 0 - 2.22994
80 - 0 - 2.26817
81 - 0 - 2.29125
82 - 0 - 2.30127
83 - 0 - 2.33997
84 - 0 - 2.38605
85 - 0 - 2.43148
86 - 0 - 2.50418
87 - 0 - 2.606
88 - 0 - 2.69237
89 - 0 - 2.85025
90 - 0 - 2.95246
91 - 0 - 4.11821
92 - 0 - 4.16997
93 - 0 - 4.28141
94 - 0 - 4.40096
95 - 0 - 4.4839
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69666  
2 C -0.21687  
3 C -0.22227  
4 C -0.47760  
5 C -0.66918  
6 H 0.22980  
7 H 0.22855  
8 H 0.22421  
9 H 0.23690  
10 H 0.23166  
11 H 0.21269  
12 H 0.21414  
13 H 0.23111  
14 H 0.23675  
15 H 0.23679  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999416921 - -10.047047799
2 C1 Val(2S) 1.103906927 - -0.249592051
3 C1 Ryd(3S) 0.000292328 - 1.290522017
4 C1 Ryd(4S) 0.000007112 - 4.187951757
5 C1 Val(2p) 1.127509900 - -0.067771997
6 C1 Ryd(3p) 0.001114820 - 0.558058522
7 C1 Val(2p) 1.218298047 - -0.075947446
8 C1 Ryd(3p) 0.001171097 - 0.629970868
9 C1 Val(2p) 1.240378962 - -0.077813090
10 C1 Ryd(3p) 0.001247108 - 0.645117788
11 C1 Ryd(3d) 0.000853691 - 2.164132186
12 C1 Ryd(3d) 0.000518772 - 1.953338890
13 C1 Ryd(3d) 0.000915540 - 2.172265937
14 C1 Ryd(3d) 0.000457118 - 2.004518392
15 C1 Ryd(3d) 0.000574637 - 2.025776910
16 C2 Cor(1S) 1.999026945 - -10.033477190
17 C2 Val(2S) 0.967769175 - -0.166118248
18 C2 Ryd(3S) 0.001033298 - 1.084800838
19 C2 Ryd(4S) 0.000035000 - 4.093905699
20 C2 Val(2p) 1.052251116 - -0.023338571
21 C2 Ryd(3p) 0.003195235 - 0.719995308
22 C2 Val(2p) 1.096929556 - -0.057964275
23 C2 Ryd(3p) 0.002964346 - 0.836509015
24 C2 Val(2p) 1.087796995 - -0.061694003
25 C2 Ryd(3p) 0.002907391 - 0.761305703
26 C2 Ryd(3d) 0.000659861 - 2.177038743
27 C2 Ryd(3d) 0.000567740 - 2.194019374
28 C2 Ryd(3d) 0.000753496 - 2.155013477
29 C2 Ryd(3d) 0.000561776 - 2.255327449
30 C2 Ryd(3d) 0.000420964 - 1.982391118
31 C3 Cor(1S) 1.999023373 - -10.028832067
32 C3 Val(2S) 0.965865140 - -0.162612564
33 C3 Ryd(3S) 0.001475321 - 1.038459074
34 C3 Ryd(4S) 0.000045715 - 4.193862160
35 C3 Val(2p) 1.054561917 - -0.022688376
36 C3 Ryd(3p) 0.003689160 - 0.755595764
37 C3 Val(2p) 1.098991415 - -0.056902850
38 C3 Ryd(3p) 0.003318016 - 0.868420105
39 C3 Val(2p) 1.089338391 - -0.062125692
40 C3 Ryd(3p) 0.002962958 - 0.784488008
41 C3 Ryd(3d) 0.000665622 - 2.177898519
42 C3 Ryd(3d) 0.000574951 - 2.208814558
43 C3 Ryd(3d) 0.000772781 - 2.158841621
44 C3 Ryd(3d) 0.000579862 - 2.268350184
45 C3 Ryd(3d) 0.000407057 - 1.985350982
46 C4 Cor(1S) 1.999310546 - -10.046526676
47 C4 Val(2S) 1.038395168 - -0.226564692
48 C4 Ryd(3S) 0.000705160 - 1.353536955
49 C4 Ryd(4S) 0.000018688 - 4.306651442
50 C4 Val(2p) 1.057767816 - -0.059877105
51 C4 Ryd(3p) 0.001983034 - 0.627484929
52 C4 Val(2p) 1.148834958 - -0.068840083
53 C4 Ryd(3p) 0.001425934 - 0.646643962
54 C4 Val(2p) 1.222373309 - -0.073468478
55 C4 Ryd(3p) 0.003201669 - 0.789521884
56 C4 Ryd(3d) 0.000663803 - 2.220234830
57 C4 Ryd(3d) 0.000530062 - 1.996829919
58 C4 Ryd(3d) 0.001068607 - 2.202417541
59 C4 Ryd(3d) 0.000682938 - 2.066242951
60 C4 Ryd(3d) 0.000640059 - 2.070261582
61 C5 Cor(1S) 1.999456251 - -10.045014973
62 C5 Val(2S) 1.106838295 - -0.250027966
63 C5 Ryd(3S) 0.000320054 - 1.248387234
64 C5 Ryd(4S) 0.000013614 - 4.229274874
65 C5 Val(2p) 1.164106118 - -0.068648105
66 C5 Ryd(3p) 0.001411159 - 0.653347016
67 C5 Val(2p) 1.167917993 - -0.067267212
68 C5 Ryd(3p) 0.001000289 - 0.606908475
69 C5 Val(2p) 1.223783202 - -0.071943896
70 C5 Ryd(3p) 0.001011753 - 0.639163599
71 C5 Ryd(3d) 0.000663780 - 2.157279473
72 C5 Ryd(3d) 0.000263661 - 1.919339071
73 C5 Ryd(3d) 0.001035801 - 2.167248541
74 C5 Ryd(3d) 0.000670008 - 1.970676571
75 C5 Ryd(3d) 0.000690345 - 2.067003969
76 H6 Val(1S) 0.769267236 - 0.093404196
77 H6 Ryd(2S) 0.000930386 - 0.649581045
78 H7 Val(1S) 0.770177136 - 0.095547896
79 H7 Ryd(2S) 0.001270282 - 0.655083939
80 H8 Val(1S) 0.774715390 - 0.089405801
81 H8 Ryd(2S) 0.001072801 - 0.659213918
82 H9 Val(1S) 0.761445840 - 0.091322755
83 H9 Ryd(2S) 0.001653799 - 0.661511437
84 H10 Val(1S) 0.766787055 - 0.094442207
85 H10 Ryd(2S) 0.001552929 - 0.671121466
86 H11 Val(1S) 0.785880269 - 0.091367799
87 H11 Ryd(2S) 0.001433772 - 0.625073819
88 H12 Val(1S) 0.784489430 - 0.093040002
89 H12 Ryd(2S) 0.001373469 - 0.620795286
90 H13 Val(1S) 0.767863792 - 0.090019372
91 H13 Ryd(2S) 0.001030374 - 0.662005674
92 H14 Val(1S) 0.762177204 - 0.086485275
93 H14 Ryd(2S) 0.001076963 - 0.652537432
94 H15 Val(1S) 0.762117146 - 0.086494654
95 H15 Ryd(2S) 0.001093099 - 0.652615812

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.71%)p2.48(71.24%)d0.00(0.04%) 1.006362622 - -0.084559914
2 BD(1)C2(C1) 2s(32.83%)p2.05(67.14%)d0.00(0.04%) 0.991226965 - -0.078955834
3 BD(1)C1(H13) 1s(24.16%)p3.14(75.78%)d0.00(0.06%) 1.229481015 - -0.122686392
4 BD(1)H13(C1) 13s(100.00%) 0.767862858 - 0.090653215
5 BD(1)C1(H14) 1s(23.57%)p3.24(76.37%)d0.00(0.06%) 1.228845765 - -0.123366108
6 BD(1)H14(C1) 14s(100.00%) 0.762175536 - 0.087341486
7 BD(1)C1(H15) 1s(23.57%)p3.24(76.37%)d0.00(0.06%) 1.228880666 - -0.123383588
8 BD(1)H15(C1) 15s(100.00%) 0.762115402 - 0.087370445
9 BD(1)C2(C3) 2s(39.27%)p1.55(60.70%)d0.00(0.04%) 0.998725368 - -0.009590133
10 BD(1)C3(C2) 3s(39.19%)p1.55(60.77%)d0.00(0.04%) 1.000501870 - -0.011376478
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.006884896 - -0.088933168
12 BD(2)C3(C2) 3s(0.01%)p1.00(99.92%)d0.00(0.07%) 1.010444819 - -0.087846749
13 BD(1)C2(H12) 2s(27.92%)p2.58(72.02%)d0.00(0.06%) 1.212045481 - -0.114083240
14 BD(1)H12(C2) 12s(100.00%) 0.784483071 - 0.094604489
15 BD(1)C3(C4) 3s(33.11%)p2.02(66.85%)d0.00(0.04%) 0.990712374 - -0.073395290
16 BD(1)C4(C3) 4s(27.62%)p2.62(72.33%)d0.00(0.05%) 1.007553579 - -0.081094496
17 BD(1)C3(H11) 3s(27.70%)p2.61(72.24%)d0.00(0.06%) 1.211263706 - -0.114653820
18 BD(1)H11(C3) 11s(100.00%) 0.785873039 - 0.093023788
19 BD(1)C4(C5) 4s(26.72%)p2.74(73.24%)d0.00(0.04%) 1.007712484 - -0.095827621
20 BD(1)C5(C4) 5s(28.03%)p2.57(71.93%)d0.00(0.04%) 0.987132201 - -0.090549709
21 BD(1)C4(H9) 4s(22.49%)p3.44(77.44%)d0.00(0.07%) 1.227740616 - -0.117051258
22 BD(1)H9(C4) 9s(100.00%) 0.761439646 - 0.092982296
23 BD(1)C4(H10) 4s(23.20%)p3.31(76.74%)d0.00(0.06%) 1.228153137 - -0.116725237
24 BD(1)H10(C4) 10s(100.00%) 0.766782491 - 0.095848751
25 BD(1)C5(H6) 5s(24.04%)p3.16(75.89%)d0.00(0.06%) 1.226158928 - -0.116364341
26 BD(1)H6(C5) 6s(100.00%) 0.769266915 - 0.093779303
27 BD(1)C5(H7) 5s(24.07%)p3.15(75.86%)d0.00(0.06%) 1.228911036 - -0.117593649
28 BD(1)H7(C5) 7s(100.00%) 0.770175701 - 0.096340051
29 BD(1)C5(H8) 5s(23.84%)p3.19(76.09%)d0.00(0.06%) 1.223980656 - -0.117881889
30 BD(1)H8(C5) 8s(100.00%) 0.774714429 - 0.090050906
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999417017 - -10.046884368
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999032498 - -10.033870261
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999028003 - -10.029176085
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999310382 - -10.046410970
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999455704 - -10.044703387
36 RY*(1)C1 s(0.35%)p99.99(91.23%)d23.87(8.42%) 0.002573928 - 0.788326959
37 RY*(2)C1 s(0.03%)p99.99(26.13%)d99.99(73.84%) 0.000596386 - 1.721584410
38 RY*(3)C1 s(14.67%)p5.74(84.23%)d0.08(1.11%) 0.000464308 - 0.678215252
39 RY*(4)C1 s(99.83%)p0.00(0.17%)d0.00(0.00%) 0.000005525 - 4.171514972
40 RY*(5)C1 s(0.27%)p99.99(51.27%)d99.99(48.46%) 0.000005915 - 1.325908078
41 RY*(6)C1 s(84.24%)p0.18(15.52%)d0.00(0.24%) 0.000003771 - 1.180271353
42 RY*(7)C1 s(0.50%)p44.87(22.47%)d99.99(77.03%) 0.000009152 - 1.674016187
43 RY*(8)C1 s(0.08%)p31.10(2.47%)d99.99(97.45%) 0.000011861 - 2.099367630
44 RY*(9)C1 s(0.01%)p1.00(6.26%)d14.96(93.73%) 0.000002451 - 1.988513911
45 RY*(10)C1 s(0.01%)p1.00(0.50%)d99.99(99.49%) 0.000002596 - 1.986642508
46 RY*(1)C2 s(1.38%)p65.45(90.37%)d5.97(8.25%) 0.004425271 - 1.166681322
47 RY*(2)C2 s(6.57%)p13.83(90.91%)d0.38(2.52%) 0.002290059 - 0.741423929
48 RY*(3)C2 s(0.02%)p99.99(81.00%)d99.99(18.98%) 0.001768132 - 0.884427612
49 RY*(4)C2 s(61.50%)p0.09(5.73%)d0.53(32.77%) 0.000262101 - 1.561173483
50 RY*(5)C2 s(32.23%)p0.20(6.44%)d1.90(61.33%) 0.000109744 - 1.854807975
51 RY*(6)C2 s(1.69%)p9.83(16.64%)d48.23(81.67%) 0.000054578 - 1.830243345
52 RY*(7)C2 s(41.21%)p0.10(4.20%)d1.32(54.59%) 0.000038385 - 2.870796594
53 RY*(8)C2 s(41.31%)p0.03(1.32%)d1.39(57.37%) 0.000005329 - 2.940122882
54 RY*(9)C2 s(12.36%)p0.23(2.89%)d6.86(84.75%) 0.000002972 - 2.448821857
55 RY*(10)C2 s(1.71%)p0.43(0.73%)d57.00(97.56%) 0.000001116 - 1.944648075
56 RY*(1)C3 s(2.22%)p40.25(89.16%)d3.89(8.63%) 0.004345522 - 1.171058399
57 RY*(2)C3 s(1.09%)p84.21(91.91%)d6.41(7.00%) 0.003009219 - 0.829403294
58 RY*(3)C3 s(10.19%)p7.99(81.45%)d0.82(8.36%) 0.002226972 - 0.819852389
59 RY*(4)C3 s(80.00%)p0.12(9.26%)d0.13(10.74%) 0.000500042 - 1.146350265
60 RY*(5)C3 s(23.53%)p0.16(3.84%)d3.09(72.62%) 0.000123689 - 2.431192872
61 RY*(6)C3 s(4.75%)p2.97(14.09%)d17.08(81.16%) 0.000057037 - 1.950249423
62 RY*(7)C3 s(16.72%)p0.33(5.54%)d4.65(77.74%) 0.000036221 - 2.504171558
63 RY*(8)C3 s(43.06%)p0.03(1.18%)d1.30(55.77%) 0.000004877 - 2.973810358
64 RY*(9)C3 s(17.78%)p0.19(3.37%)d4.44(78.85%) 0.000012806 - 2.660237820
65 RY*(10)C3 s(0.66%)p0.63(0.41%)d99.99(98.93%) 0.000004524 - 1.937041470
66 RY*(1)C4 s(0.35%)p99.99(94.21%)d15.73(5.44%) 0.004352914 - 0.957743587
67 RY*(2)C4 s(1.97%)p35.90(70.89%)d13.74(27.13%) 0.001269271 - 1.023261466
68 RY*(3)C4 s(13.98%)p4.04(56.47%)d2.11(29.54%) 0.000734351 - 1.187146825
69 RY*(4)C4 s(21.74%)p1.23(26.70%)d2.37(51.56%) 0.000394305 - 1.497225309
70 RY*(5)C4 s(0.62%)p31.59(19.58%)d99.99(79.80%) 0.000156003 - 1.762856285
71 RY*(6)C4 s(26.54%)p0.47(12.37%)d2.30(61.09%) 0.000165139 - 1.795783199
72 RY*(7)C4 s(50.70%)p0.15(7.78%)d0.82(41.52%) 0.000036962 - 2.216346378
73 RY*(8)C4 s(12.84%)p0.50(6.40%)d6.29(80.76%) 0.000013797 - 2.353990195
74 RY*(9)C4 s(71.13%)p0.06(4.32%)d0.35(24.55%) 0.000000659 - 3.448759019
75 RY*(10)C4 s(0.10%)p15.52(1.52%)d99.99(98.38%) 0.000008154 - 2.018546280
76 RY*(1)C5 s(1.95%)p42.56(82.84%)d7.81(15.21%) 0.001770080 - 0.950091940
77 RY*(2)C5 s(0.05%)p99.99(76.86%)d99.99(23.09%) 0.001295834 - 1.005962555
78 RY*(3)C5 s(27.07%)p2.64(71.61%)d0.05(1.32%) 0.000282621 - 0.763378839
79 RY*(4)C5 s(70.45%)p0.34(23.85%)d0.08(5.70%) 0.000147479 - 1.314380377
80 RY*(5)C5 s(0.50%)p31.83(15.99%)d99.99(83.51%) 0.000036375 - 1.859735939
81 RY*(6)C5 s(0.86%)p4.50(3.85%)d99.99(95.30%) 0.000009181 - 1.971341338
82 RY*(7)C5 s(0.05%)p99.99(4.81%)d99.99(95.14%) 0.000000439 - 1.885613276
83 RY*(8)C5 s(1.21%)p10.95(13.25%)d70.72(85.54%) 0.000000918 - 1.913620512
84 RY*(9)C5 s(97.86%)p0.02(1.66%)d0.00(0.48%) 0.000000219 - 4.018419029
85 RY*(10)C5 s(0.01%)p99.99(5.52%)d99.99(94.47%) 0.000000653 - 1.960275844
86 RY*(1)H6 s(100.00%) 0.000930707 - 0.649205938
87 RY*(1)H7 s(100.00%) 0.001271718 - 0.654291784
88 RY*(1)H8 s(100.00%) 0.001073763 - 0.658568813
89 RY*(1)H9 s(100.00%) 0.001659994 - 0.659851896
90 RY*(1)H10 s(100.00%) 0.001557493 - 0.669714922
91 RY*(1)H11 s(100.00%) 0.001441002 - 0.623417830
92 RY*(1)H12 s(100.00%) 0.001379827 - 0.619230800
93 RY*(1)H13 s(100.00%) 0.001031309 - 0.661371832
94 RY*(1)H14 s(100.00%) 0.001078631 - 0.651681222
95 RY*(1)H15 s(100.00%) 0.001094844 - 0.651740020

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.987607782 - -0.608151229
2 BD(1)C1-H13 3, 4 1.990573308 - -0.489829315
3 BD(1)C1-H14 5, 6 1.981087170 - -0.487228037
4 BD(1)C1-H15 7, 8 1.981012538 - -0.487199369
5 BD(1)C2-C3 9, 10 1.986100248 - -0.720730563
6 BD(2)C2-C3 11, 12 1.962628186 - -0.249670523
7 BD(1)C2-H12 13, 14 1.978202872 - -0.496551199
8 BD(1)C3-C4 15, 16 1.981824389 - -0.601725680
9 BD(1)C3-H11 17, 18 1.978080807 - -0.495201143
10 BD(1)C4-C5 19, 20 1.983773021 - -0.576452703
11 BD(1)C4-H9 21, 22 1.972966540 - -0.477044590
12 BD(1)C4-H10 23, 24 1.981672447 - -0.480228984
13 BD(1)C5-H6 25, 26 1.989750849 - -0.485376991
14 BD(1)C5-H7 27, 28 1.991436064 - -0.484004636
15 BD(1)C5-H8 29, 30 1.991218483 - -0.485518621
16 CR(1)C1 31 1.999417017 - -10.046884368
17 CR(1)C2 32 1.999032498 - -10.033870261
18 CR(1)C3 33 1.999028003 - -10.029176085
19 CR(1)C4 34 1.999310382 - -10.046410970
20 CR(1)C5 35 1.999455704 - -10.044703387
21 RY*(1)C1 36 0.002573928 - 0.788326959
22 RY*(2)C1 37 0.000596386 - 1.721584410
23 RY*(3)C1 38 0.000464308 - 0.678215252
24 RY*(4)C1 39 0.000005525 - 4.171514972
25 RY*(5)C1 40 0.000005915 - 1.325908078
26 RY*(6)C1 41 0.000003771 - 1.180271353
27 RY*(7)C1 42 0.000009152 - 1.674016187
28 RY*(8)C1 43 0.000011861 - 2.099367630
29 RY*(9)C1 44 0.000002451 - 1.988513911
30 RY*(10)C1 45 0.000002596 - 1.986642508
31 RY*(1)C2 46 0.004425271 - 1.166681322
32 RY*(2)C2 47 0.002290059 - 0.741423929
33 RY*(3)C2 48 0.001768132 - 0.884427612
34 RY*(4)C2 49 0.000262101 - 1.561173483
35 RY*(5)C2 50 0.000109744 - 1.854807975
36 RY*(6)C2 51 0.000054578 - 1.830243345
37 RY*(7)C2 52 0.000038385 - 2.870796594
38 RY*(8)C2 53 0.000005329 - 2.940122882
39 RY*(9)C2 54 0.000002972 - 2.448821857
40 RY*(10)C2 55 0.000001116 - 1.944648075
41 RY*(1)C3 56 0.004345522 - 1.171058399
42 RY*(2)C3 57 0.003009219 - 0.829403294
43 RY*(3)C3 58 0.002226972 - 0.819852389
44 RY*(4)C3 59 0.000500042 - 1.146350265
45 RY*(5)C3 60 0.000123689 - 2.431192872
46 RY*(6)C3 61 0.000057037 - 1.950249423
47 RY*(7)C3 62 0.000036221 - 2.504171558
48 RY*(8)C3 63 0.000004877 - 2.973810358
49 RY*(9)C3 64 0.000012806 - 2.660237820
50 RY*(10)C3 65 0.000004524 - 1.937041470
51 RY*(1)C4 66 0.004352914 - 0.957743587
52 RY*(2)C4 67 0.001269271 - 1.023261466
53 RY*(3)C4 68 0.000734351 - 1.187146825
54 RY*(4)C4 69 0.000394305 - 1.497225309
55 RY*(5)C4 70 0.000156003 - 1.762856285
56 RY*(6)C4 71 0.000165139 - 1.795783199
57 RY*(7)C4 72 0.000036962 - 2.216346378
58 RY*(8)C4 73 0.000013797 - 2.353990195
59 RY*(9)C4 74 0.000000659 - 3.448759019
60 RY*(10)C4 75 0.000008154 - 2.018546280
61 RY*(1)C5 76 0.001770080 - 0.950091940
62 RY*(2)C5 77 0.001295834 - 1.005962555
63 RY*(3)C5 78 0.000282621 - 0.763378839
64 RY*(4)C5 79 0.000147479 - 1.314380377
65 RY*(5)C5 80 0.000036375 - 1.859735939
66 RY*(6)C5 81 0.000009181 - 1.971341338
67 RY*(7)C5 82 0.000000439 - 1.885613276
68 RY*(8)C5 83 0.000000918 - 1.913620512
69 RY*(9)C5 84 0.000000219 - 4.018419029
70 RY*(10)C5 85 0.000000653 - 1.960275844
71 RY*(1)H6 86 0.000930707 - 0.649205938
72 RY*(1)H7 87 0.001271718 - 0.654291784
73 RY*(1)H8 88 0.001073763 - 0.658568813
74 RY*(1)H9 89 0.001659994 - 0.659851896
75 RY*(1)H10 90 0.001557493 - 0.669714922
76 RY*(1)H11 91 0.001441002 - 0.623417830
77 RY*(1)H12 92 0.001379827 - 0.619230800
78 RY*(1)H13 93 0.001031309 - 0.661371832
79 RY*(1)H14 94 0.001078631 - 0.651681222
80 RY*(1)H15 95 0.001094844 - 0.651740020
81 BD*(1)C1-C2 0.009981804 - 0.444635482
82 BD*(1)C1-H13 0.006770564 - 0.457796138
83 BD*(1)C1-H14 0.009934132 - 0.451203415
84 BD*(1)C1-H15 0.009983530 - 0.451186226
85 BD*(1)C2-C3 0.013126989 - 0.699763951
86 BD*(2)C2-C3 0.054701529 - 0.072890606
87 BD*(1)C2-H12 0.018325679 - 0.477072448
88 BD*(1)C3-C4 0.016441562 - 0.447235894
89 BD*(1)C3-H11 0.019055938 - 0.473571111
90 BD*(1)C4-C5 0.011071663 - 0.390075373
91 BD*(1)C4-H9 0.016213721 - 0.452975628
92 BD*(1)C4-H10 0.013263181 - 0.459352498
93 BD*(1)C5-H6 0.005674994 - 0.462791953
94 BD*(1)C5-H7 0.007650673 - 0.462751037
95 BD*(1)C5-H8 0.007476601 - 0.457687638

Quote

IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE