WebMO Job Summary

529830: C3H2Cl2 (S)-1,3-dichloroallene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C3H2Cl2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -1035.84273914 Hartree
Dipole Moment 1.5947 Debye
Server batch (542883)
CPU time 10.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.1186303 0.43759040463
b 1.0377629 0.03461604428
c 0.9997891 0.03334937465

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.56264 Ha
2 - 2 - -101.56264 Ha
3 - 2 - -10.27631 Ha
4 - 2 - -10.2763 Ha
5 - 2 - -10.23053 Ha
6 - 2 - -9.47899 Ha
7 - 2 - -9.47898 Ha
8 - 2 - -7.24319 Ha
9 - 2 - -7.24319 Ha
10 - 2 - -7.23323 Ha
11 - 2 - -7.23323 Ha
12 - 2 - -7.23261 Ha
13 - 2 - -7.23261 Ha
14 - 2 - -0.89172 Ha
15 - 2 - -0.87582 Ha
16 - 2 - -0.78103 Ha
17 - 2 - -0.69945 Ha
18 - 2 - -0.55732 Ha
19 - 2 - -0.51243 Ha
20 - 2 - -0.46672 Ha
21 - 2 - -0.46261 Ha
22 - 2 - -0.37421 Ha
23 - 2 - -0.37404 Ha
24 - 2 - -0.32652 Ha
25 - 2 - -0.32294 Ha
26 - 2 - -0.27602 Ha
27 - 2 - -0.27571 Ha
28 - 0 - -0.04149 Ha
29 - 0 - -0.0404 Ha
30 - 0 - 0.04732 Ha
31 - 0 - 0.05863 Ha
32 - 0 - 0.16086 Ha
33 - 0 - 0.16101 Ha
34 - 0 - 0.2652 Ha
35 - 0 - 0.31805 Ha
36 - 0 - 0.35815 Ha
37 - 0 - 0.3766 Ha
38 - 0 - 0.39672 Ha
39 - 0 - 0.42691 Ha
40 - 0 - 0.4301 Ha
41 - 0 - 0.43812 Ha
42 - 0 - 0.44027 Ha
43 - 0 - 0.45579 Ha
44 - 0 - 0.46685 Ha
45 - 0 - 0.5354 Ha
46 - 0 - 0.53728 Ha
47 - 0 - 0.61558 Ha
48 - 0 - 0.61983 Ha
49 - 0 - 0.73673 Ha
50 - 0 - 0.73819 Ha
51 - 0 - 0.79772 Ha
52 - 0 - 0.81418 Ha
53 - 0 - 0.82938 Ha
54 - 0 - 0.84987 Ha
55 - 0 - 0.85035 Ha
56 - 0 - 0.85331 Ha
57 - 0 - 0.86203 Ha
58 - 0 - 0.87483 Ha
59 - 0 - 0.91219 Ha
60 - 0 - 0.91567 Ha
61 - 0 - 0.99698 Ha
62 - 0 - 1.04815 Ha
63 - 0 - 1.04926 Ha
64 - 0 - 1.06733 Ha
65 - 0 - 1.10072 Ha
66 - 0 - 1.22282 Ha
67 - 0 - 1.24163 Ha
68 - 0 - 1.49824 Ha
69 - 0 - 1.56674 Ha
70 - 0 - 1.57861 Ha
71 - 0 - 1.64805 Ha
72 - 0 - 1.70441 Ha
73 - 0 - 1.92983 Ha
74 - 0 - 2.02479 Ha
75 - 0 - 2.0554 Ha
76 - 0 - 2.05661 Ha
77 - 0 - 2.10969 Ha
78 - 0 - 2.2005 Ha
79 - 0 - 2.42778 Ha
80 - 0 - 2.78989 Ha
81 - 0 - 2.79142 Ha
82 - 0 - 3.1896 Ha
83 - 0 - 4.00836 Ha
84 - 0 - 4.08134 Ha
85 - 0 - 4.28009 Ha
86 - 0 - 4.32559 Ha
87 - 0 - 4.54606 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.25198  
2 H 0.26513  
3 Cl 0.00084  
4 C -0.02798  
5 C -0.25198  
6 Cl 0.00084  
7 H 0.26513  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995678 - -10.276267523 Hartree
2 C1 Val(2s) 1.033618257 - -0.192332104 Hartree
3 C1 Ryd(3s) 0.001549636 - 1.245021429 Hartree
4 C1 Ryd(4s) 0.000075247 - 3.741698679 Hartree
5 C1 Val(2p) 1.055285274 - -0.147190226 Hartree
6 C1 Ryd(3p) 0.001093371 - 0.694204116 Hartree
7 C1 Val(2p) 1.091653117 - -0.059066386 Hartree
8 C1 Ryd(3p) 0.003779186 - 0.562649049 Hartree
9 C1 Val(2p) 1.057371274 - -0.147197536 Hartree
10 C1 Ryd(3p) 0.001079665 - 0.693965979 Hartree
11 C1 Ryd(3d) 0.001692131 - 2.027221254 Hartree
12 C1 Ryd(3d) 0.001474789 - 1.911076413 Hartree
13 C1 Ryd(3d) 0.001684105 - 2.027885725 Hartree
14 C1 Ryd(3d) 0.000956924 - 2.194967735 Hartree
15 C1 Ryd(3d) 0.000671661 - 1.834408947 Hartree
16 H2 Val(1s) 0.733079391 - 0.085410059 Hartree
17 H2 Ryd(2s) 0.001789426 - 0.565720327 Hartree
18 Cl3 Cor(1s) 1.999999990 - -101.532475867 Hartree
19 Cl3 Cor(2s) 1.999996302 - -9.508833021 Hartree
20 Cl3 Val(3s) 1.856053231 - -0.734074048 Hartree
21 Cl3 Ryd(4s) 0.002929911 - 0.524099026 Hartree
22 Cl3 Ryd(5s) 0.000001207 - 4.235239784 Hartree
23 Cl3 Cor(2p) 1.999995853 - -7.236543644 Hartree
24 Cl3 Val(3p) 1.690389135 - -0.305532567 Hartree
25 Cl3 Ryd(4p) 0.002367238 - 0.457132874 Hartree
26 Cl3 Cor(2p) 1.999992894 - -7.235945619 Hartree
27 Cl3 Val(3p) 1.737158620 - -0.309033652 Hartree
28 Cl3 Ryd(4p) 0.002080951 - 0.469599877 Hartree
29 Cl3 Cor(2p) 1.999995930 - -7.236465772 Hartree
30 Cl3 Val(3p) 1.695693888 - -0.305837176 Hartree
31 Cl3 Ryd(4p) 0.002385668 - 0.457382912 Hartree
32 Cl3 Ryd(3d) 0.002579416 - 0.986842800 Hartree
33 Cl3 Ryd(3d) 0.002579599 - 0.995117123 Hartree
34 Cl3 Ryd(3d) 0.002562563 - 0.984614011 Hartree
35 Cl3 Ryd(3d) 0.000987920 - 0.928935678 Hartree
36 Cl3 Ryd(3d) 0.001408209 - 0.908712353 Hartree
37 C4 Cor(1s) 1.999996467 - -10.230509655 Hartree
38 C4 Val(2s) 0.889201017 - -0.073345657 Hartree
39 C4 Ryd(3s) 0.000904626 - 0.801003724 Hartree
40 C4 Ryd(4s) 0.000099997 - 4.164646569 Hartree
41 C4 Val(2p) 0.976786647 - -0.108242631 Hartree
42 C4 Ryd(3p) 0.004738799 - 0.640856854 Hartree
43 C4 Val(2p) 1.171536018 - 0.009978619 Hartree
44 C4 Ryd(3p) 0.001082909 - 1.074412050 Hartree
45 C4 Val(2p) 0.976158430 - -0.108245977 Hartree
46 C4 Ryd(3p) 0.004691132 - 0.640770681 Hartree
47 C4 Ryd(3d) 0.000664012 - 2.135841312 Hartree
48 C4 Ryd(3d) 0.000029045 - 1.706923422 Hartree
49 C4 Ryd(3d) 0.000665953 - 2.135839182 Hartree
50 C4 Ryd(3d) 0.001062981 - 2.691780912 Hartree
51 C4 Ryd(3d) 0.000366654 - 2.028184417 Hartree
52 C5 Cor(1s) 1.999995678 - -10.276267523 Hartree
53 C5 Val(2s) 1.033618257 - -0.192332104 Hartree
54 C5 Ryd(3s) 0.001549636 - 1.245021429 Hartree
55 C5 Ryd(4s) 0.000075247 - 3.741698679 Hartree
56 C5 Val(2p) 1.055285274 - -0.147190226 Hartree
57 C5 Ryd(3p) 0.001093371 - 0.694204116 Hartree
58 C5 Val(2p) 1.091653117 - -0.059066386 Hartree
59 C5 Ryd(3p) 0.003779186 - 0.562649049 Hartree
60 C5 Val(2p) 1.057371274 - -0.147197536 Hartree
61 C5 Ryd(3p) 0.001079665 - 0.693965979 Hartree
62 C5 Ryd(3d) 0.001692131 - 2.027221254 Hartree
63 C5 Ryd(3d) 0.001474789 - 1.911076413 Hartree
64 C5 Ryd(3d) 0.001684105 - 2.027885725 Hartree
65 C5 Ryd(3d) 0.000956924 - 2.194967735 Hartree
66 C5 Ryd(3d) 0.000671661 - 1.834408947 Hartree
67 Cl6 Cor(1s) 1.999999990 - -101.532475867 Hartree
68 Cl6 Cor(2s) 1.999996302 - -9.508833021 Hartree
69 Cl6 Val(3s) 1.856053231 - -0.734074048 Hartree
70 Cl6 Ryd(4s) 0.002929911 - 0.524099026 Hartree
71 Cl6 Ryd(5s) 0.000001207 - 4.235239784 Hartree
72 Cl6 Cor(2p) 1.999995853 - -7.236543644 Hartree
73 Cl6 Val(3p) 1.690389135 - -0.305532567 Hartree
74 Cl6 Ryd(4p) 0.002367238 - 0.457132874 Hartree
75 Cl6 Cor(2p) 1.999992894 - -7.235945619 Hartree
76 Cl6 Val(3p) 1.737158620 - -0.309033652 Hartree
77 Cl6 Ryd(4p) 0.002080951 - 0.469599877 Hartree
78 Cl6 Cor(2p) 1.999995930 - -7.236465772 Hartree
79 Cl6 Val(3p) 1.695693888 - -0.305837176 Hartree
80 Cl6 Ryd(4p) 0.002385668 - 0.457382912 Hartree
81 Cl6 Ryd(3d) 0.002579416 - 0.986842800 Hartree
82 Cl6 Ryd(3d) 0.002579599 - 0.995117123 Hartree
83 Cl6 Ryd(3d) 0.002562563 - 0.984614011 Hartree
84 Cl6 Ryd(3d) 0.000987920 - 0.928935678 Hartree
85 Cl6 Ryd(3d) 0.001408209 - 0.908712353 Hartree
86 H7 Val(1s) 0.733079391 - 0.085410059 Hartree
87 H7 Ryd(2s) 0.001789426 - 0.565720327 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995678 - -10.276267523 Hartree
2 CR(1)Cl3 s(100.00%) 1.999999990 - -101.532475867 Hartree
3 CR(2)Cl3 s(100.00%) 1.999996302 - -9.508833021 Hartree
4 CR(3)Cl3 s(0.00%)p1.00(100.00%) 1.999995853 - -7.236543644 Hartree
5 CR(4)Cl3 s(0.00%)p1.00(100.00%) 1.999992894 - -7.235945619 Hartree
6 CR(5)Cl3 s(0.00%)p1.00(100.00%) 1.999995930 - -7.236465772 Hartree
7 CR(1)C4 s(100.00%) 1.999996467 - -10.230509655 Hartree
8 CR(1)C5 s(100.00%) 1.999995678 - -10.276267523 Hartree
9 CR(1)Cl6 s(100.00%) 1.999999990 - -101.532475867 Hartree
10 CR(2)Cl6 s(100.00%) 1.999996302 - -9.508833021 Hartree
11 CR(3)Cl6 s(0.00%)p1.00(100.00%) 1.999995853 - -7.236543644 Hartree
12 CR(4)Cl6 s(0.00%)p1.00(100.00%) 1.999992894 - -7.235945619 Hartree
13 CR(5)Cl6 s(0.00%)p1.00(100.00%) 1.999995930 - -7.236465772 Hartree
14 LP(1)Cl3 s(82.36%)p0.21(17.63%)d0.00(0.01%) 1.994817049 - -0.694616540 Hartree
15 LP(2)Cl3 s(2.22%)p44.03(97.76%)d0.01(0.02%) 1.973632546 - -0.334316068 Hartree
16 LP(3)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.922455128 - -0.323690388 Hartree
17 LP(1)Cl6 s(82.36%)p0.21(17.63%)d0.00(0.01%) 1.994817049 - -0.694616540 Hartree
18 LP(2)Cl6 s(2.22%)p44.03(97.76%)d0.01(0.02%) 1.973632546 - -0.334316068 Hartree
19 LP(3)Cl6 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.922455128 - -0.323690388 Hartree
20 BD(1)C1(H2) 1s(34.12%)p1.93(65.81%)d0.00(0.07%) 1.267174554 - -0.175665675 Hartree
21 BD(1)H2(C1) 2s(100.00%) 0.733041618 - 0.089575020 Hartree
22 BD(1)C1(Cl3) 1s(24.12%)p3.14(75.67%)d0.01(0.21%) 0.923917633 - -0.208496276 Hartree
23 BD(1)Cl3(C1) 3s(15.61%)p5.37(83.81%)d0.04(0.58%) 1.102609674 - -0.282251057 Hartree
24 BD(1)C1(C4) 1s(41.57%)p1.40(58.35%)d0.00(0.08%) 0.980948313 - 0.025790571 Hartree
25 BD(1)C4(C1) 4s(49.69%)p1.01(50.23%)d0.00(0.07%) 1.030829089 - -0.028067581 Hartree
26 BD(2)C1(C4) 1s(0.14%)p99.99(99.78%)d0.58(0.08%) 1.070973055 - -0.164851602 Hartree
27 BD(2)C4(C1) 4s(0.23%)p99.99(99.72%)d0.22(0.05%) 0.977046347 - -0.107885125 Hartree
28 BD(1)C4(C5) 4s(49.69%)p1.01(50.23%)d0.00(0.07%) 1.030829089 - -0.028067581 Hartree
29 BD(1)C5(C4) 5s(41.57%)p1.40(58.35%)d0.00(0.08%) 0.980948313 - 0.025790571 Hartree
30 BD(2)C4(C5) 4s(0.23%)p99.99(99.72%)d0.22(0.05%) 0.977046347 - -0.107885125 Hartree
31 BD(2)C5(C4) 5s(0.14%)p99.99(99.78%)d0.58(0.08%) 1.070973055 - -0.164851602 Hartree
32 BD(1)C5(Cl6) 5s(24.12%)p3.14(75.67%)d0.01(0.21%) 0.923917633 - -0.208496276 Hartree
33 BD(1)Cl6(C5) 6s(15.61%)p5.37(83.81%)d0.04(0.58%) 1.102609674 - -0.282251057 Hartree
34 BD(1)C5(H7) 5s(34.12%)p1.93(65.81%)d0.00(0.07%) 1.267174554 - -0.175665675 Hartree
35 BD(1)H7(C5) 7s(100.00%) 0.733041618 - 0.089575020 Hartree
36 RY(1)C1 s(10.54%)p7.29(76.81%)d1.20(12.65%) 0.003970412 - 0.779989201 Hartree
37 RY(2)C1 s(4.25%)p16.30(69.20%)d6.25(26.56%) 0.001862062 - 1.303031296 Hartree
38 RY(3)C1 s(0.01%)p99.99(26.06%)d99.99(73.93%) 0.001438892 - 1.473618339 Hartree
39 RY(4)C1 s(35.32%)p0.50(17.63%)d1.33(47.05%) 0.001163458 - 1.418715216 Hartree
40 RY(5)C1 s(42.95%)p0.26(11.26%)d1.07(45.80%) 0.000514483 - 1.618078509 Hartree
41 RY(6)C1 s(23.22%)p1.67(38.72%)d1.64(38.06%) 0.000011194 - 1.739388196 Hartree
42 RY(7)C1 s(23.62%)p1.44(33.93%)d1.80(42.46%) 0.000006082 - 1.947877931 Hartree
43 RY(8)C1 s(47.06%)p0.01(0.37%)d1.12(52.57%) 0.000002331 - 2.759867550 Hartree
44 RY(9)C1 s(7.67%)p1.63(12.48%)d10.42(79.86%) 0.000001983 - 1.846172343 Hartree
45 RY(10)C1 s(5.42%)p2.57(13.95%)d14.87(80.62%) 0.000000186 - 2.023797477 Hartree
46 RY(1)H2 s(100.00%) 0.001827199 - 0.561555365 Hartree
47 RY(1)Cl3 s(0.00%)p1.00(36.79%)d1.72(63.20%) 0.002972197 - 0.689234212 Hartree
48 RY(2)Cl3 s(0.29%)p99.99(61.09%)d99.99(38.62%) 0.001829297 - 0.586200642 Hartree
49 RY(3)Cl3 s(9.76%)p5.73(55.97%)d3.51(34.26%) 0.000830653 - 0.551515088 Hartree
50 RY(4)Cl3 s(3.47%)p7.96(27.63%)d19.85(68.90%) 0.000020987 - 1.029280744 Hartree
51 RY(5)Cl3 s(22.12%)p0.13(2.87%)d3.39(75.01%) 0.000006966 - 0.773948849 Hartree
52 RY(6)Cl3 s(21.29%)p2.00(42.53%)d1.70(36.19%) 0.000001011 - 0.715883272 Hartree
53 RY(7)Cl3 s(20.70%)p1.45(30.07%)d2.38(49.22%) 0.000001452 - 0.908336945 Hartree
54 RY(8)Cl3 s(16.12%)p1.90(30.68%)d3.30(53.21%) 0.000000382 - 0.703696868 Hartree
55 RY(9)Cl3 s(66.41%)p0.10(6.71%)d0.40(26.88%) 0.000000156 - 3.026933937 Hartree
56 RY(10)Cl3 s(39.64%)p0.16(6.48%)d1.36(53.88%) 0.000000058 - 1.943042490 Hartree
57 RY(1)C4 s(0.00%)p1.00(96.20%)d0.04(3.80%) 0.005472409 - 0.731667051 Hartree
58 RY(2)C4 s(8.32%)p10.52(87.55%)d0.50(4.12%) 0.005307333 - 0.714554210 Hartree
59 RY(3)C4 s(81.05%)p0.11(8.83%)d0.12(10.12%) 0.000660824 - 1.094606581 Hartree
60 RY(4)C4 s(0.00%)p1.00(98.44%)d0.02(1.56%) 0.000550585 - 1.045112502 Hartree
61 RY(5)C4 s(34.34%)p0.09(3.10%)d1.82(62.56%) 0.000107302 - 2.686408928 Hartree
62 RY(6)C4 s(0.00%)p1.00(3.88%)d24.78(96.12%) 0.000103661 - 2.053613627 Hartree
63 RY(7)C4 s(46.78%)p0.01(0.35%)d1.13(52.87%) 0.000017109 - 2.460938356 Hartree
64 RY(8)C4 s(0.00%)p1.00(1.53%)d64.34(98.47%) 0.000013382 - 1.727300135 Hartree
65 RY(9)C4 s(15.58%)p0.00(0.03%)d5.42(84.39%) 0.000004282 - 3.422010922 Hartree
66 RY(10)C4 s(14.07%)p0.01(0.19%)d6.10(85.75%) 0.000000460 - 2.076096575 Hartree
67 RY(1)C5 s(10.54%)p7.29(76.81%)d1.20(12.65%) 0.003970412 - 0.779989201 Hartree
68 RY(2)C5 s(4.25%)p16.30(69.20%)d6.25(26.56%) 0.001862062 - 1.303031296 Hartree
69 RY(3)C5 s(0.01%)p99.99(26.06%)d99.99(73.93%) 0.001438892 - 1.473618339 Hartree
70 RY(4)C5 s(35.32%)p0.50(17.63%)d1.33(47.05%) 0.001163458 - 1.418715216 Hartree
71 RY(5)C5 s(42.95%)p0.26(11.26%)d1.07(45.80%) 0.000514483 - 1.618078509 Hartree
72 RY(6)C5 s(23.22%)p1.67(38.72%)d1.64(38.06%) 0.000011194 - 1.739388198 Hartree
73 RY(7)C5 s(23.62%)p1.44(33.93%)d1.80(42.46%) 0.000006082 - 1.947877929 Hartree
74 RY(8)C5 s(47.06%)p0.01(0.37%)d1.12(52.57%) 0.000002331 - 2.759867545 Hartree
75 RY(9)C5 s(7.67%)p1.63(12.48%)d10.42(79.86%) 0.000001983 - 1.846172349 Hartree
76 RY(10)C5 s(5.42%)p2.57(13.95%)d14.87(80.62%) 0.000000186 - 2.023797476 Hartree
77 RY(1)Cl6 s(0.00%)p1.00(36.79%)d1.72(63.20%) 0.002972197 - 0.689234212 Hartree
78 RY(2)Cl6 s(0.29%)p99.99(61.09%)d99.99(38.62%) 0.001829297 - 0.586200642 Hartree
79 RY(3)Cl6 s(9.76%)p5.73(55.97%)d3.51(34.26%) 0.000830653 - 0.551515088 Hartree
80 RY(4)Cl6 s(3.47%)p7.96(27.63%)d19.85(68.90%) 0.000020987 - 1.029280744 Hartree
81 RY(5)Cl6 s(22.12%)p0.13(2.87%)d3.39(75.01%) 0.000006966 - 0.773948850 Hartree
82 RY(6)Cl6 s(21.29%)p2.00(42.53%)d1.70(36.19%) 0.000001011 - 0.715883270 Hartree
83 RY(7)Cl6 s(20.70%)p1.45(30.07%)d2.38(49.22%) 0.000001452 - 0.908336944 Hartree
84 RY(8)Cl6 s(16.12%)p1.90(30.68%)d3.30(53.21%) 0.000000382 - 0.703696874 Hartree
85 RY(9)Cl6 s(66.41%)p0.10(6.71%)d0.40(26.88%) 0.000000156 - 3.026934345 Hartree
86 RY(10)Cl6 s(39.64%)p0.16(6.48%)d1.36(53.88%) 0.000000058 - 1.943042080 Hartree
87 RY(1)H7 s(100.00%) 0.001827199 - 0.561555365 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999995678 - -10.276267523 Hartree
2 CR(1)Cl3 2 1.999999990 - -101.532475867 Hartree
3 CR(2)Cl3 3 1.999996302 - -9.508833021 Hartree
4 CR(3)Cl3 4 1.999995853 - -7.236543644 Hartree
5 CR(4)Cl3 5 1.999992894 - -7.235945619 Hartree
6 CR(5)Cl3 6 1.999995930 - -7.236465772 Hartree
7 CR(1)C4 7 1.999996467 - -10.230509655 Hartree
8 CR(1)C5 8 1.999995678 - -10.276267523 Hartree
9 CR(1)Cl6 9 1.999999990 - -101.532475867 Hartree
10 CR(2)Cl6 10 1.999996302 - -9.508833021 Hartree
11 CR(3)Cl6 11 1.999995853 - -7.236543644 Hartree
12 CR(4)Cl6 12 1.999992894 - -7.235945619 Hartree
13 CR(5)Cl6 13 1.999995930 - -7.236465772 Hartree
14 LP(1)Cl3 14 1.994817049 - -0.694616540 Hartree
15 LP(2)Cl3 15 1.973632546 - -0.334316068 Hartree
16 LP(3)Cl3 16 1.922455128 - -0.323690388 Hartree
17 LP(1)Cl6 17 1.994817049 - -0.694616540 Hartree
18 LP(2)Cl6 18 1.973632546 - -0.334316068 Hartree
19 LP(3)Cl6 19 1.922455128 - -0.323690388 Hartree
20 BD(1)C1-H2 20, 21 1.974304739 - -0.542028423 Hartree
21 BD(1)C1-Cl3 22, 23 1.979925149 - -0.621275131 Hartree
22 BD(1)C1-C4 24, 25 1.986142156 - -0.699803130 Hartree
23 BD(2)C1-C4 26, 27 1.942180598 - -0.314581146 Hartree
24 BD(1)C4-C5 28, 29 1.986142156 - -0.699803130 Hartree
25 BD(2)C4-C5 30, 31 1.942180598 - -0.314581146 Hartree
26 BD(1)C5-Cl6 32, 33 1.979925149 - -0.621275131 Hartree
27 BD(1)C5-H7 34, 35 1.974304739 - -0.542028423 Hartree
28 BD*(1)C1-H2 0.025911433 - 0.455937769 Hartree
29 BD*(1)C1-Cl3 0.046602157 - 0.130527798 Hartree
30 BD*(1)C1-C4 0.025635246 - 0.697526120 Hartree
31 BD*(2)C1-C4 0.105838805 - 0.041844419 Hartree
32 BD*(1)C4-C5 0.025635246 - 0.697526120 Hartree
33 BD*(2)C4-C5 0.105838805 - 0.041844419 Hartree
34 BD*(1)C5-Cl6 0.046602157 - 0.130527798 Hartree
35 BD*(1)C5-H7 0.025911433 - 0.455937769 Hartree
36 RY(1)C1 36 0.003970412 - 0.779989201 Hartree
37 RY(2)C1 37 0.001862062 - 1.303031296 Hartree
38 RY(3)C1 38 0.001438892 - 1.473618339 Hartree
39 RY(4)C1 39 0.001163458 - 1.418715216 Hartree
40 RY(5)C1 40 0.000514483 - 1.618078509 Hartree
41 RY(6)C1 41 0.000011194 - 1.739388196 Hartree
42 RY(7)C1 42 0.000006082 - 1.947877931 Hartree
43 RY(8)C1 43 0.000002331 - 2.759867550 Hartree
44 RY(9)C1 44 0.000001983 - 1.846172343 Hartree
45 RY(10)C1 45 0.000000186 - 2.023797477 Hartree
46 RY(1)H2 46 0.001827199 - 0.561555365 Hartree
47 RY(1)Cl3 47 0.002972197 - 0.689234212 Hartree
48 RY(2)Cl3 48 0.001829297 - 0.586200642 Hartree
49 RY(3)Cl3 49 0.000830653 - 0.551515088 Hartree
50 RY(4)Cl3 50 0.000020987 - 1.029280744 Hartree
51 RY(5)Cl3 51 0.000006966 - 0.773948849 Hartree
52 RY(6)Cl3 52 0.000001011 - 0.715883272 Hartree
53 RY(7)Cl3 53 0.000001452 - 0.908336945 Hartree
54 RY(8)Cl3 54 0.000000382 - 0.703696868 Hartree
55 RY(9)Cl3 55 0.000000156 - 3.026933937 Hartree
56 RY(10)Cl3 56 0.000000058 - 1.943042490 Hartree
57 RY(1)C4 57 0.005472409 - 0.731667051 Hartree
58 RY(2)C4 58 0.005307333 - 0.714554210 Hartree
59 RY(3)C4 59 0.000660824 - 1.094606581 Hartree
60 RY(4)C4 60 0.000550585 - 1.045112502 Hartree
61 RY(5)C4 61 0.000107302 - 2.686408928 Hartree
62 RY(6)C4 62 0.000103661 - 2.053613627 Hartree
63 RY(7)C4 63 0.000017109 - 2.460938356 Hartree
64 RY(8)C4 64 0.000013382 - 1.727300135 Hartree
65 RY(9)C4 65 0.000004282 - 3.422010922 Hartree
66 RY(10)C4 66 0.000000460 - 2.076096575 Hartree
67 RY(1)C5 67 0.003970412 - 0.779989201 Hartree
68 RY(2)C5 68 0.001862062 - 1.303031296 Hartree
69 RY(3)C5 69 0.001438892 - 1.473618339 Hartree
70 RY(4)C5 70 0.001163458 - 1.418715216 Hartree
71 RY(5)C5 71 0.000514483 - 1.618078509 Hartree
72 RY(6)C5 72 0.000011194 - 1.739388198 Hartree
73 RY(7)C5 73 0.000006082 - 1.947877929 Hartree
74 RY(8)C5 74 0.000002331 - 2.759867545 Hartree
75 RY(9)C5 75 0.000001983 - 1.846172349 Hartree
76 RY(10)C5 76 0.000000186 - 2.023797476 Hartree
77 RY(1)Cl6 77 0.002972197 - 0.689234212 Hartree
78 RY(2)Cl6 78 0.001829297 - 0.586200642 Hartree
79 RY(3)Cl6 79 0.000830653 - 0.551515088 Hartree
80 RY(4)Cl6 80 0.000020987 - 1.029280744 Hartree
81 RY(5)Cl6 81 0.000006966 - 0.773948850 Hartree
82 RY(6)Cl6 82 0.000001011 - 0.715883270 Hartree
83 RY(7)Cl6 83 0.000001452 - 0.908336944 Hartree
84 RY(8)Cl6 84 0.000000382 - 0.703696874 Hartree
85 RY(9)Cl6 85 0.000000156 - 3.026934345 Hartree
86 RY(10)Cl6 86 0.000000058 - 1.943042080 Hartree
87 RY(1)H7 87 0.001827199 - 0.561555365 Hartree

Quote

DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC.