WebMO Job Summary

529832: C4H2Cl2 trans dichlorocummulene, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C4H2Cl2
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -1073.91908113 Hartree
Dipole Moment 0.0000 Debye
Server batch (542885)
CPU time 41 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.0927574 0.67022224422
b 0.6077883 0.02027363544
c 0.5899430 0.01967838030

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 BU 2 - -101.56595 Ha
2 AG 2 - -101.56595 Ha
3 BU 2 - -10.27668 Ha
4 AG 2 - -10.27668 Ha
5 AG 2 - -10.23617 Ha
6 BU 2 - -10.23473 Ha
7 AG 2 - -9.48218 Ha
8 BU 2 - -9.48218 Ha
9 AG 2 - -7.24632 Ha
10 BU 2 - -7.24632 Ha
11 BG 2 - -7.23654 Ha
12 AU 2 - -7.23654 Ha
13 AG 2 - -7.23578 Ha
14 BU 2 - -7.23578 Ha
15 AG 2 - -0.89081 Ha
16 BU 2 - -0.88461 Ha
17 AG 2 - -0.80455 Ha
18 BU 2 - -0.73956 Ha
19 AG 2 - -0.66175 Ha
20 BU 2 - -0.54195 Ha
21 AG 2 - -0.51653 Ha
22 BU 2 - -0.47263 Ha
23 AG 2 - -0.45997 Ha
24 AU 2 - -0.40121 Ha
25 BG 2 - -0.3733 Ha
26 BU 2 - -0.32776 Ha
27 AG 2 - -0.32631 Ha
28 AU 2 - -0.32415 Ha
29 BU 2 - -0.29727 Ha
30 BG 2 - -0.2431 Ha
31 AU 0 - -0.07452 Ha
32 AG 0 - -0.04984 Ha
33 BU 0 - 0.03169 Ha
34 AG 0 - 0.06408 Ha
35 BG 0 - 0.12998 Ha
36 BU 0 - 0.13744 Ha
37 AG 0 - 0.19029 Ha
38 BU 0 - 0.2378 Ha
39 AG 0 - 0.30537 Ha
40 BU 0 - 0.35103 Ha
41 AG 0 - 0.36517 Ha
42 BU 0 - 0.36685 Ha
43 AG 0 - 0.39443 Ha
44 BU 0 - 0.41734 Ha
45 AG 0 - 0.43053 Ha
46 AU 0 - 0.43517 Ha
47 BG 0 - 0.44163 Ha
48 BU 0 - 0.44322 Ha
49 AG 0 - 0.47721 Ha
50 AU 0 - 0.51 Ha
51 BU 0 - 0.53779 Ha
52 BG 0 - 0.55177 Ha
53 AG 0 - 0.62726 Ha
54 AU 0 - 0.62738 Ha
55 BU 0 - 0.691 Ha
56 BG 0 - 0.73658 Ha
57 AG 0 - 0.77864 Ha
58 BU 0 - 0.78367 Ha
59 BU 0 - 0.83222 Ha
60 AG 0 - 0.83709 Ha
61 AU 0 - 0.84982 Ha
62 BG 0 - 0.85026 Ha
63 AG 0 - 0.85413 Ha
64 AU 0 - 0.86266 Ha
65 BU 0 - 0.86907 Ha
66 BG 0 - 0.90844 Ha
67 AG 0 - 0.94176 Ha
68 AG 0 - 1.01253 Ha
69 BU 0 - 1.023 Ha
70 AG 0 - 1.05575 Ha
71 BU 0 - 1.06897 Ha
72 BU 0 - 1.10617 Ha
73 BU 0 - 1.1502 Ha
74 AG 0 - 1.18131 Ha
75 AG 0 - 1.2898 Ha
76 AU 0 - 1.29423 Ha
77 BG 0 - 1.45802 Ha
78 AG 0 - 1.51614 Ha
79 BU 0 - 1.58617 Ha
80 AU 0 - 1.61637 Ha
81 BU 0 - 1.65777 Ha
82 BG 0 - 1.70403 Ha
83 BG 0 - 1.78929 Ha
84 BU 0 - 1.80939 Ha
85 AG 0 - 1.96705 Ha
86 AU 0 - 1.97631 Ha
87 AG 0 - 2.07708 Ha
88 AG 0 - 2.13367 Ha
89 BU 0 - 2.18688 Ha
90 AU 0 - 2.19168 Ha
91 BU 0 - 2.29112 Ha
92 BU 0 - 2.41448 Ha
93 AG 0 - 2.81785 Ha
94 BG 0 - 2.93543 Ha
95 AG 0 - 3.02646 Ha
96 BU 0 - 3.46196 Ha
97 AG 0 - 4.00774 Ha
98 BU 0 - 4.05805 Ha
99 AG 0 - 4.25918 Ha
100 BU 0 - 4.31891 Ha
101 AG 0 - 4.38728 Ha
102 BU 0 - 4.91512 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.25738  
2 C -0.02041  
3 C -0.02041  
4 C -0.25738  
5 Cl 0.01274  
6 H 0.26504  
7 Cl 0.01274  
8 H 0.26504  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995627 - -10.276641710 Hartree
2 C1 Val(2s) 1.035995960 - -0.195944929 Hartree
3 C1 Ryd(3s) 0.001834857 - 1.126136443 Hartree
4 C1 Ryd(4s) 0.000049986 - 3.895580420 Hartree
5 C1 Val(2p) 1.039272922 - -0.127560805 Hartree
6 C1 Ryd(3p) 0.001564934 - 0.850673213 Hartree
7 C1 Val(2p) 1.084517315 - -0.058681461 Hartree
8 C1 Ryd(3p) 0.004221646 - 0.578599683 Hartree
9 C1 Val(2p) 1.082210197 - -0.167911477 Hartree
10 C1 Ryd(3p) 0.001227574 - 0.573136436 Hartree
11 C1 Ryd(3d) 0.002135713 - 2.131383777 Hartree
12 C1 Ryd(3d) 0.000558984 - 1.653109009 Hartree
13 C1 Ryd(3d) 0.001083508 - 1.887170496 Hartree
14 C1 Ryd(3d) 0.001497964 - 2.247997554 Hartree
15 C1 Ryd(3d) 0.001209784 - 2.036032669 Hartree
16 C2 Cor(1s) 1.999996183 - -10.235421074 Hartree
17 C2 Val(2s) 0.875588816 - -0.045274813 Hartree
18 C2 Ryd(3s) 0.001397214 - 1.817982858 Hartree
19 C2 Ryd(4s) 0.000228756 - 2.695764617 Hartree
20 C2 Val(2p) 0.981164640 - -0.103145227 Hartree
21 C2 Ryd(3p) 0.004584236 - 0.702393068 Hartree
22 C2 Val(2p) 1.154581573 - 0.061873090 Hartree
23 C2 Ryd(3p) 0.001150288 - 1.587531760 Hartree
24 C2 Val(2p) 0.997947999 - -0.106702289 Hartree
25 C2 Ryd(3p) 0.001035143 - 0.639355760 Hartree
26 C2 Ryd(3d) 0.000739763 - 2.180904380 Hartree
27 C2 Ryd(3d) 0.000007321 - 1.699686877 Hartree
28 C2 Ryd(3d) 0.000959679 - 2.147979043 Hartree
29 C2 Ryd(3d) 0.000765318 - 2.875713894 Hartree
30 C2 Ryd(3d) 0.000261138 - 2.097283135 Hartree
31 C3 Cor(1s) 1.999996183 - -10.235421074 Hartree
32 C3 Val(2s) 0.875588816 - -0.045274813 Hartree
33 C3 Ryd(3s) 0.001397214 - 1.817982857 Hartree
34 C3 Ryd(4s) 0.000228756 - 2.695764617 Hartree
35 C3 Val(2p) 0.981164640 - -0.103145227 Hartree
36 C3 Ryd(3p) 0.004584236 - 0.702393068 Hartree
37 C3 Val(2p) 1.154581573 - 0.061873090 Hartree
38 C3 Ryd(3p) 0.001150288 - 1.587531760 Hartree
39 C3 Val(2p) 0.997947999 - -0.106702289 Hartree
40 C3 Ryd(3p) 0.001035143 - 0.639355760 Hartree
41 C3 Ryd(3d) 0.000739763 - 2.180904380 Hartree
42 C3 Ryd(3d) 0.000007321 - 1.699686877 Hartree
43 C3 Ryd(3d) 0.000959679 - 2.147979043 Hartree
44 C3 Ryd(3d) 0.000765318 - 2.875713894 Hartree
45 C3 Ryd(3d) 0.000261138 - 2.097283135 Hartree
46 C4 Cor(1s) 1.999995627 - -10.276641710 Hartree
47 C4 Val(2s) 1.035995960 - -0.195944929 Hartree
48 C4 Ryd(3s) 0.001834857 - 1.126136443 Hartree
49 C4 Ryd(4s) 0.000049986 - 3.895580420 Hartree
50 C4 Val(2p) 1.039272922 - -0.127560805 Hartree
51 C4 Ryd(3p) 0.001564934 - 0.850673213 Hartree
52 C4 Val(2p) 1.084517315 - -0.058681461 Hartree
53 C4 Ryd(3p) 0.004221646 - 0.578599683 Hartree
54 C4 Val(2p) 1.082210197 - -0.167911477 Hartree
55 C4 Ryd(3p) 0.001227574 - 0.573136436 Hartree
56 C4 Ryd(3d) 0.002135713 - 2.131383777 Hartree
57 C4 Ryd(3d) 0.000558984 - 1.653109009 Hartree
58 C4 Ryd(3d) 0.001083508 - 1.887170496 Hartree
59 C4 Ryd(3d) 0.001497964 - 2.247997554 Hartree
60 C4 Ryd(3d) 0.001209784 - 2.036032669 Hartree
61 Cl5 Cor(1s) 1.999999988 - -101.544232888 Hartree
62 Cl5 Cor(2s) 1.999996130 - -9.503579295 Hartree
63 Cl5 Val(3s) 1.852866332 - -0.735240822 Hartree
64 Cl5 Ryd(4s) 0.003032444 - 0.526502369 Hartree
65 Cl5 Ryd(5s) 0.000001023 - 4.238731015 Hartree
66 Cl5 Cor(2p) 1.999993066 - -7.243009179 Hartree
67 Cl5 Val(3p) 1.461945833 - -0.289743624 Hartree
68 Cl5 Ryd(4p) 0.003152954 - 0.450369192 Hartree
69 Cl5 Cor(2p) 1.999992501 - -7.239047581 Hartree
70 Cl5 Val(3p) 1.741353575 - -0.311531441 Hartree
71 Cl5 Ryd(4p) 0.002120848 - 0.468626384 Hartree
72 Cl5 Cor(2p) 1.999998283 - -7.236503066 Hartree
73 Cl5 Val(3p) 1.910418939 - -0.325504542 Hartree
74 Cl5 Ryd(4p) 0.001806238 - 0.461507725 Hartree
75 Cl5 Ryd(3d) 0.004371395 - 1.102101088 Hartree
76 Cl5 Ryd(3d) 0.001848088 - 0.895511207 Hartree
77 Cl5 Ryd(3d) 0.000898047 - 0.869010697 Hartree
78 Cl5 Ryd(3d) 0.001796618 - 0.997926453 Hartree
79 Cl5 Ryd(3d) 0.001666852 - 0.932273558 Hartree
80 H6 Val(1s) 0.733265029 - 0.087110320 Hartree
81 H6 Ryd(2s) 0.001690780 - 0.562991902 Hartree
82 Cl7 Cor(1s) 1.999999988 - -101.544232888 Hartree
83 Cl7 Cor(2s) 1.999996130 - -9.503579295 Hartree
84 Cl7 Val(3s) 1.852866332 - -0.735240822 Hartree
85 Cl7 Ryd(4s) 0.003032444 - 0.526502369 Hartree
86 Cl7 Ryd(5s) 0.000001023 - 4.238731015 Hartree
87 Cl7 Cor(2p) 1.999993066 - -7.243009179 Hartree
88 Cl7 Val(3p) 1.461945833 - -0.289743624 Hartree
89 Cl7 Ryd(4p) 0.003152954 - 0.450369192 Hartree
90 Cl7 Cor(2p) 1.999992501 - -7.239047581 Hartree
91 Cl7 Val(3p) 1.741353575 - -0.311531441 Hartree
92 Cl7 Ryd(4p) 0.002120848 - 0.468626384 Hartree
93 Cl7 Cor(2p) 1.999998283 - -7.236503066 Hartree
94 Cl7 Val(3p) 1.910418939 - -0.325504542 Hartree
95 Cl7 Ryd(4p) 0.001806238 - 0.461507725 Hartree
96 Cl7 Ryd(3d) 0.004371395 - 1.102101088 Hartree
97 Cl7 Ryd(3d) 0.001848088 - 0.895511207 Hartree
98 Cl7 Ryd(3d) 0.000898047 - 0.869010697 Hartree
99 Cl7 Ryd(3d) 0.001796618 - 0.997926453 Hartree
100 Cl7 Ryd(3d) 0.001666852 - 0.932273558 Hartree
101 H8 Val(1s) 0.733265029 - 0.087110320 Hartree
102 H8 Ryd(2s) 0.001690780 - 0.562991902 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995627 - -10.276641710 Hartree
2 CR(1)C2 s(100.00%) 1.999996183 - -10.235421074 Hartree
3 CR(1)C3 s(100.00%) 1.999996183 - -10.235421074 Hartree
4 CR(1)C4 s(100.00%) 1.999995627 - -10.276641710 Hartree
5 CR(1)Cl5 s(100.00%) 1.999999988 - -101.544232888 Hartree
6 CR(2)Cl5 s(100.00%) 1.999996130 - -9.503579295 Hartree
7 CR(3)Cl5 s(0.00%)p1.00(100.00%) 1.999993066 - -7.243009179 Hartree
8 CR(4)Cl5 s(0.00%)p1.00(100.00%) 1.999992501 - -7.239047581 Hartree
9 CR(5)Cl5 s(0.00%)p1.00(100.00%) 1.999998283 - -7.236503066 Hartree
10 CR(1)Cl7 s(100.00%) 1.999999988 - -101.544232888 Hartree
11 CR(2)Cl7 s(100.00%) 1.999996130 - -9.503579295 Hartree
12 CR(3)Cl7 s(0.00%)p1.00(100.00%) 1.999993066 - -7.243009179 Hartree
13 CR(4)Cl7 s(0.00%)p1.00(100.00%) 1.999992501 - -7.239047581 Hartree
14 CR(5)Cl7 s(0.00%)p1.00(100.00%) 1.999998283 - -7.236503066 Hartree
15 LP(1)Cl5 s(82.26%)p0.22(17.73%)d0.00(0.01%) 1.994790717 - -0.696725624 Hartree
16 LP(2)Cl5 s(1.98%)p49.52(98.00%)d0.01(0.02%) 1.972940949 - -0.335513804 Hartree
17 LP(3)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.911535463 - -0.325763444 Hartree
18 LP(1)Cl7 s(82.26%)p0.22(17.73%)d0.00(0.01%) 1.994790717 - -0.696725624 Hartree
19 LP(2)Cl7 s(1.98%)p49.52(98.00%)d0.01(0.02%) 1.972940949 - -0.335513804 Hartree
20 LP(3)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.911535463 - -0.325763444 Hartree
21 BD(1)C1(C2) 1s(41.18%)p1.43(58.74%)d0.00(0.09%) 0.978343742 - 0.023710826 Hartree
22 BD(1)C2(C1) 2s(50.12%)p0.99(49.83%)d0.00(0.05%) 1.029590868 - -0.028192400 Hartree
23 BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.083167983 - -0.167329321 Hartree
24 BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998000706 - -0.105638274 Hartree
25 BD(1)C1(Cl7) 1s(24.44%)p3.08(75.35%)d0.01(0.21%) 0.919558860 - -0.207705873 Hartree
26 BD(1)Cl7(C1) 7s(15.96%)p5.23(83.46%)d0.04(0.58%) 1.101915689 - -0.283894822 Hartree
27 BD(1)C1(H8) 1s(34.34%)p1.91(65.59%)d0.00(0.07%) 1.266483258 - -0.174727530 Hartree
28 BD(1)H8(C1) 8s(100.00%) 0.733230972 - 0.091056316 Hartree
29 BD(1)C2(C3) 2s(49.77%)p1.01(50.16%)d0.00(0.06%) 1.001661945 - 0.053092613 Hartree
30 BD(1)C3(C2) 3s(49.77%)p1.01(50.16%)d0.00(0.06%) 1.001661945 - 0.053092613 Hartree
31 BD(2)C2(C3) 2s(0.01%)p1.00(99.94%)d0.00(0.06%) 0.981615051 - -0.102560676 Hartree
32 BD(2)C3(C2) 3s(0.01%)p1.00(99.94%)d0.00(0.06%) 0.981615051 - -0.102560676 Hartree
33 BD(1)C3(C4) 3s(50.12%)p0.99(49.83%)d0.00(0.05%) 1.029590868 - -0.028192400 Hartree
34 BD(1)C4(C3) 4s(41.18%)p1.43(58.74%)d0.00(0.09%) 0.978343742 - 0.023710826 Hartree
35 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998000706 - -0.105638274 Hartree
36 BD(2)C4(C3) 4s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.083167983 - -0.167329321 Hartree
37 BD(1)C4(Cl5) 4s(24.44%)p3.08(75.35%)d0.01(0.21%) 0.919558860 - -0.207705873 Hartree
38 BD(1)Cl5(C4) 5s(15.96%)p5.23(83.46%)d0.04(0.58%) 1.101915689 - -0.283894822 Hartree
39 BD(1)C4(H6) 4s(34.34%)p1.91(65.59%)d0.00(0.07%) 1.266483258 - -0.174727530 Hartree
40 BD(1)H6(C4) 6s(100.00%) 0.733230972 - 0.091056316 Hartree
41 RY(1)C1 s(13.07%)p5.83(76.25%)d0.82(10.67%) 0.004309280 - 0.767314470 Hartree
42 RY(2)C1 s(9.33%)p8.10(75.63%)d1.61(15.03%) 0.001778537 - 1.161861795 Hartree
43 RY(3)C1 s(0.00%)p1.00(40.74%)d1.45(59.26%) 0.001583780 - 1.287897217 Hartree
44 RY(4)C1 s(30.11%)p0.38(11.53%)d1.94(58.36%) 0.001164230 - 1.572942834 Hartree
45 RY(5)C1 s(37.32%)p0.29(10.64%)d1.39(52.04%) 0.000647613 - 1.685503373 Hartree
46 RY(6)C1 s(0.00%)p1.00(56.21%)d0.78(43.79%) 0.000328096 - 1.073614827 Hartree
47 RY(7)C1 s(14.09%)p1.74(24.58%)d4.35(61.33%) 0.000009350 - 1.825431960 Hartree
48 RY(8)C1 s(93.59%)p0.01(1.37%)d0.05(5.04%) 0.000004857 - 3.728148556 Hartree
49 RY(9)C1 s(0.00%)p1.00(3.12%)d31.00(96.88%) 0.000000404 - 1.751321742 Hartree
50 RY(10)C1 s(2.52%)p0.12(0.31%)d38.54(97.17%) 0.000001356 - 2.101736152 Hartree
51 RY(1)C2 s(3.74%)p24.35(91.20%)d1.35(5.05%) 0.005331526 - 0.814538078 Hartree
52 RY(2)C2 s(61.12%)p0.63(38.28%)d0.01(0.60%) 0.001898803 - 2.188371706 Hartree
53 RY(3)C2 s(0.00%)p1.00(53.17%)d0.88(46.83%) 0.001629094 - 1.341047844 Hartree
54 RY(4)C2 s(0.00%)p1.00(45.67%)d1.19(54.33%) 0.000320088 - 1.455366547 Hartree
55 RY(5)C2 s(27.99%)p2.06(57.71%)d0.51(14.29%) 0.000198768 - 1.260192017 Hartree
56 RY(6)C2 s(83.53%)p0.06(5.06%)d0.14(11.41%) 0.000146696 - 2.682918342 Hartree
57 RY(7)C2 s(3.30%)p1.63(5.38%)d27.66(91.32%) 0.000010780 - 2.219920406 Hartree
58 RY(8)C2 s(19.97%)p0.10(2.06%)d3.90(77.96%) 0.000006341 - 2.548825956 Hartree
59 RY(9)C2 s(0.00%)p1.00(1.20%)d82.60(98.80%) 0.000000254 - 1.689543274 Hartree
60 RY(10)C2 s(0.44%)p0.85(0.37%)d99.99(99.19%) 0.000000964 - 2.233920721 Hartree
61 RY(1)C3 s(3.74%)p24.35(91.20%)d1.35(5.05%) 0.005331526 - 0.814538078 Hartree
62 RY(2)C3 s(61.12%)p0.63(38.28%)d0.01(0.60%) 0.001898803 - 2.188371706 Hartree
63 RY(3)C3 s(0.00%)p1.00(53.17%)d0.88(46.83%) 0.001629094 - 1.341047844 Hartree
64 RY(4)C3 s(0.00%)p1.00(45.67%)d1.19(54.33%) 0.000320088 - 1.455366547 Hartree
65 RY(5)C3 s(27.99%)p2.06(57.71%)d0.51(14.29%) 0.000198768 - 1.260192020 Hartree
66 RY(6)C3 s(83.53%)p0.06(5.06%)d0.14(11.41%) 0.000146696 - 2.682918339 Hartree
67 RY(7)C3 s(3.30%)p1.63(5.38%)d27.66(91.32%) 0.000010780 - 2.219920412 Hartree
68 RY(8)C3 s(19.97%)p0.10(2.06%)d3.90(77.96%) 0.000006341 - 2.548825957 Hartree
69 RY(9)C3 s(0.00%)p1.00(1.20%)d82.60(98.80%) 0.000000254 - 1.689543274 Hartree
70 RY(10)C3 s(0.44%)p0.85(0.37%)d99.99(99.19%) 0.000000964 - 2.233920714 Hartree
71 RY(1)C4 s(13.07%)p5.83(76.25%)d0.82(10.67%) 0.004309280 - 0.767314470 Hartree
72 RY(2)C4 s(9.33%)p8.10(75.63%)d1.61(15.03%) 0.001778537 - 1.161861795 Hartree
73 RY(3)C4 s(0.00%)p1.00(40.74%)d1.45(59.26%) 0.001583780 - 1.287897217 Hartree
74 RY(4)C4 s(30.11%)p0.38(11.53%)d1.94(58.36%) 0.001164230 - 1.572942834 Hartree
75 RY(5)C4 s(37.32%)p0.29(10.64%)d1.39(52.04%) 0.000647613 - 1.685503373 Hartree
76 RY(6)C4 s(0.00%)p1.00(56.21%)d0.78(43.79%) 0.000328096 - 1.073614827 Hartree
77 RY(7)C4 s(14.09%)p1.74(24.58%)d4.35(61.33%) 0.000009350 - 1.825431973 Hartree
78 RY(8)C4 s(93.59%)p0.01(1.37%)d0.05(5.04%) 0.000004857 - 3.728148548 Hartree
79 RY(9)C4 s(0.00%)p1.00(3.12%)d31.00(96.88%) 0.000000404 - 1.751321742 Hartree
80 RY(10)C4 s(2.52%)p0.12(0.31%)d38.54(97.17%) 0.000001356 - 2.101736147 Hartree
81 RY(1)Cl5 s(0.00%)p1.00(37.25%)d1.68(62.75%) 0.003434227 - 0.684502445 Hartree
82 RY(2)Cl5 s(0.04%)p99.99(59.57%)d99.99(40.40%) 0.001906278 - 0.594910861 Hartree
83 RY(3)Cl5 s(10.27%)p5.40(55.49%)d3.34(34.24%) 0.000720043 - 0.552758817 Hartree
84 RY(4)Cl5 s(1.67%)p15.48(25.86%)d43.39(72.47%) 0.000019394 - 1.022403398 Hartree
85 RY(5)Cl5 s(16.66%)p0.69(11.45%)d4.32(71.90%) 0.000012676 - 0.793659717 Hartree
86 RY(6)Cl5 s(53.10%)p0.20(10.51%)d0.69(36.39%) 0.000001870 - 0.908688996 Hartree
87 RY(7)Cl5 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000001403 - 0.857599523 Hartree
88 RY(8)Cl5 s(89.29%)p0.04(3.93%)d0.08(6.77%) 0.000000105 - 3.660386942 Hartree
89 RY(9)Cl5 s(0.00%)p1.00(62.64%)d0.60(37.36%) 0.000000219 - 0.684186563 Hartree
90 RY(10)Cl5 s(28.78%)p1.18(34.01%)d1.29(37.21%) 0.000000154 - 1.163339692 Hartree
91 RY(1)H6 s(100.00%) 0.001724837 - 0.559045906 Hartree
92 RY(1)Cl7 s(0.00%)p1.00(37.25%)d1.68(62.75%) 0.003434227 - 0.684502445 Hartree
93 RY(2)Cl7 s(0.04%)p99.99(59.57%)d99.99(40.40%) 0.001906278 - 0.594910861 Hartree
94 RY(3)Cl7 s(10.27%)p5.40(55.49%)d3.34(34.24%) 0.000720043 - 0.552758817 Hartree
95 RY(4)Cl7 s(1.67%)p15.48(25.86%)d43.39(72.47%) 0.000019394 - 1.022403398 Hartree
96 RY(5)Cl7 s(16.66%)p0.69(11.45%)d4.32(71.90%) 0.000012676 - 0.793659717 Hartree
97 RY(6)Cl7 s(53.10%)p0.20(10.51%)d0.69(36.39%) 0.000001870 - 0.908688999 Hartree
98 RY(7)Cl7 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000001403 - 0.857599523 Hartree
99 RY(8)Cl7 s(89.29%)p0.04(3.93%)d0.08(6.77%) 0.000000105 - 3.660387193 Hartree
100 RY(9)Cl7 s(0.00%)p1.00(62.64%)d0.60(37.36%) 0.000000219 - 0.684186563 Hartree
101 RY(10)Cl7 s(28.78%)p1.18(34.01%)d1.29(37.21%) 0.000000154 - 1.163339437 Hartree
102 RY(1)H8 s(100.00%) 0.001724837 - 0.559045906 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 175 1.999995627 - -10.276641710 Hartree
2 CR(1)C2 176 1.999996183 - -10.235421074 Hartree
3 CR(1)C3 177 1.999996183 - -10.235421074 Hartree
4 CR(1)C4 178 1.999995627 - -10.276641710 Hartree
5 CR(1)Cl5 179 1.999999988 - -101.544232888 Hartree
6 CR(2)Cl5 180 1.999996130 - -9.503579295 Hartree
7 CR(3)Cl5 181 1.999993066 - -7.243009179 Hartree
8 CR(4)Cl5 182 1.999992501 - -7.239047581 Hartree
9 CR(5)Cl5 183 1.999998283 - -7.236503066 Hartree
10 CR(1)Cl7 184 1.999999988 - -101.544232888 Hartree
11 CR(2)Cl7 185 1.999996130 - -9.503579295 Hartree
12 CR(3)Cl7 186 1.999993066 - -7.243009179 Hartree
13 CR(4)Cl7 187 1.999992501 - -7.239047581 Hartree
14 CR(5)Cl7 188 1.999998283 - -7.236503066 Hartree
15 LP(1)Cl5 189 1.994790717 - -0.696725624 Hartree
16 LP(2)Cl5 190 1.972940949 - -0.335513804 Hartree
17 LP(3)Cl5 191 1.911535463 - -0.325763444 Hartree
18 LP(1)Cl7 192 1.994790717 - -0.696725624 Hartree
19 LP(2)Cl7 193 1.972940949 - -0.335513804 Hartree
20 LP(3)Cl7 194 1.911535463 - -0.325763444 Hartree
21 BD(1)C1-C2 195, 196 1.985991062 - -0.695029704 Hartree
22 BD(2)C1-C2 197, 198 1.887780045 - -0.308104577 Hartree
23 BD(1)C1-Cl7 199, 200 1.980787824 - -0.627176931 Hartree
24 BD(1)C1-H8 201, 202 1.974896066 - -0.541871574 Hartree
25 BD(1)C2-C3 203, 204 1.976347885 - -0.704846192 Hartree
26 BD(2)C2-C3 205, 206 1.896394207 - -0.298469305 Hartree
27 BD(1)C3-C4 207, 208 1.985991062 - -0.695029704 Hartree
28 BD(2)C3-C4 209, 210 1.887780045 - -0.308104577 Hartree
29 BD(1)C4-Cl5 211, 212 1.980787824 - -0.627176931 Hartree
30 BD(1)C4-H6 213, 214 1.974896066 - -0.541871574 Hartree
31 BD*(1)C1-C2 0.021943548 - 0.690548130 Hartree
32 BD*(2)C1-C2 0.193388644 - 0.035136983 Hartree
33 BD*(1)C1-Cl7 0.040686725 - 0.135576237 Hartree
34 BD*(1)C1-H8 0.024818163 - 0.458200359 Hartree
35 BD*(1)C2-C3 0.026976005 - 0.811031417 Hartree
36 BD*(2)C2-C3 0.066835896 - 0.093347953 Hartree
37 BD*(1)C3-C4 0.021943548 - 0.690548130 Hartree
38 BD*(2)C3-C4 0.193388644 - 0.035136983 Hartree
39 BD*(1)C4-Cl5 0.040686725 - 0.135576237 Hartree
40 BD*(1)C4-H6 0.024818163 - 0.458200359 Hartree
41 RY(1)C1 215 0.004309280 - 0.767314470 Hartree
42 RY(2)C1 216 0.001778537 - 1.161861795 Hartree
43 RY(3)C1 217 0.001583780 - 1.287897217 Hartree
44 RY(4)C1 218 0.001164230 - 1.572942834 Hartree
45 RY(5)C1 219 0.000647613 - 1.685503373 Hartree
46 RY(6)C1 220 0.000328096 - 1.073614827 Hartree
47 RY(7)C1 221 0.000009350 - 1.825431960 Hartree
48 RY(8)C1 222 0.000004857 - 3.728148556 Hartree
49 RY(9)C1 223 0.000000404 - 1.751321742 Hartree
50 RY(10)C1 224 0.000001356 - 2.101736152 Hartree
51 RY(1)C2 225 0.005331526 - 0.814538078 Hartree
52 RY(2)C2 226 0.001898803 - 2.188371706 Hartree
53 RY(3)C2 227 0.001629094 - 1.341047844 Hartree
54 RY(4)C2 228 0.000320088 - 1.455366547 Hartree
55 RY(5)C2 229 0.000198768 - 1.260192017 Hartree
56 RY(6)C2 230 0.000146696 - 2.682918342 Hartree
57 RY(7)C2 231 0.000010780 - 2.219920406 Hartree
58 RY(8)C2 232 0.000006341 - 2.548825956 Hartree
59 RY(9)C2 233 0.000000254 - 1.689543274 Hartree
60 RY(10)C2 234 0.000000964 - 2.233920721 Hartree
61 RY(1)C3 235 0.005331526 - 0.814538078 Hartree
62 RY(2)C3 236 0.001898803 - 2.188371706 Hartree
63 RY(3)C3 237 0.001629094 - 1.341047844 Hartree
64 RY(4)C3 238 0.000320088 - 1.455366547 Hartree
65 RY(5)C3 239 0.000198768 - 1.260192020 Hartree
66 RY(6)C3 240 0.000146696 - 2.682918339 Hartree
67 RY(7)C3 241 0.000010780 - 2.219920412 Hartree
68 RY(8)C3 242 0.000006341 - 2.548825957 Hartree
69 RY(9)C3 243 0.000000254 - 1.689543274 Hartree
70 RY(10)C3 244 0.000000964 - 2.233920714 Hartree
71 RY(1)C4 245 0.004309280 - 0.767314470 Hartree
72 RY(2)C4 246 0.001778537 - 1.161861795 Hartree
73 RY(3)C4 247 0.001583780 - 1.287897217 Hartree
74 RY(4)C4 248 0.001164230 - 1.572942834 Hartree
75 RY(5)C4 249 0.000647613 - 1.685503373 Hartree
76 RY(6)C4 250 0.000328096 - 1.073614827 Hartree
77 RY(7)C4 251 0.000009350 - 1.825431973 Hartree
78 RY(8)C4 252 0.000004857 - 3.728148548 Hartree
79 RY(9)C4 253 0.000000404 - 1.751321742 Hartree
80 RY(10)C4 254 0.000001356 - 2.101736147 Hartree
81 RY(1)Cl5 255 0.003434227 - 0.684502445 Hartree
82 RY(2)Cl5 256 0.001906278 - 0.594910861 Hartree
83 RY(3)Cl5 257 0.000720043 - 0.552758817 Hartree
84 RY(4)Cl5 258 0.000019394 - 1.022403398 Hartree
85 RY(5)Cl5 259 0.000012676 - 0.793659717 Hartree
86 RY(6)Cl5 260 0.000001870 - 0.908688996 Hartree
87 RY(7)Cl5 261 0.000001403 - 0.857599523 Hartree
88 RY(8)Cl5 262 0.000000105 - 3.660386942 Hartree
89 RY(9)Cl5 263 0.000000219 - 0.684186563 Hartree
90 RY(10)Cl5 264 0.000000154 - 1.163339692 Hartree
91 RY(1)H6 265 0.001724837 - 0.559045906 Hartree
92 RY(1)Cl7 266 0.003434227 - 0.684502445 Hartree
93 RY(2)Cl7 267 0.001906278 - 0.594910861 Hartree
94 RY(3)Cl7 268 0.000720043 - 0.552758817 Hartree
95 RY(4)Cl7 269 0.000019394 - 1.022403398 Hartree
96 RY(5)Cl7 270 0.000012676 - 0.793659717 Hartree
97 RY(6)Cl7 271 0.000001870 - 0.908688999 Hartree
98 RY(7)Cl7 272 0.000001403 - 0.857599523 Hartree
99 RY(8)Cl7 273 0.000000105 - 3.660387193 Hartree
100 RY(9)Cl7 274 0.000000219 - 0.684186563 Hartree
101 RY(10)Cl7 275 0.000000154 - 1.163339437 Hartree
102 RY(1)H8 276 0.001724837 - 0.559045906 Hartree

Quote

ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE".