WebMO Job Summary

529831: C3H2Cl2 (R)-1,3-dichloroallene, 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 C3H2Cl2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -1035.84273916 Hartree
Dipole Moment 1.5963 Debye
Server batch (542884)
CPU time 11 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.1156203 0.43749000183
b 1.0379001 0.03462062078
c 0.9999049 0.03335323733

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.56262 Ha
2 - 2 - -101.56262 Ha
3 - 2 - -10.2763 Ha
4 - 2 - -10.27629 Ha
5 - 2 - -10.23052 Ha
6 - 2 - -9.47897 Ha
7 - 2 - -9.47897 Ha
8 - 2 - -7.24318 Ha
9 - 2 - -7.24318 Ha
10 - 2 - -7.23322 Ha
11 - 2 - -7.23322 Ha
12 - 2 - -7.2326 Ha
13 - 2 - -7.2326 Ha
14 - 2 - -0.89171 Ha
15 - 2 - -0.87579 Ha
16 - 2 - -0.78105 Ha
17 - 2 - -0.69948 Ha
18 - 2 - -0.55734 Ha
19 - 2 - -0.51245 Ha
20 - 2 - -0.46673 Ha
21 - 2 - -0.4626 Ha
22 - 2 - -0.37418 Ha
23 - 2 - -0.37404 Ha
24 - 2 - -0.32652 Ha
25 - 2 - -0.32294 Ha
26 - 2 - -0.27601 Ha
27 - 2 - -0.27574 Ha
28 - 0 - -0.04151 Ha
29 - 0 - -0.04038 Ha
30 - 0 - 0.04727 Ha
31 - 0 - 0.05863 Ha
32 - 0 - 0.16089 Ha
33 - 0 - 0.161 Ha
34 - 0 - 0.26523 Ha
35 - 0 - 0.31801 Ha
36 - 0 - 0.35818 Ha
37 - 0 - 0.37664 Ha
38 - 0 - 0.39671 Ha
39 - 0 - 0.42692 Ha
40 - 0 - 0.43008 Ha
41 - 0 - 0.43812 Ha
42 - 0 - 0.44027 Ha
43 - 0 - 0.45582 Ha
44 - 0 - 0.46686 Ha
45 - 0 - 0.53541 Ha
46 - 0 - 0.53726 Ha
47 - 0 - 0.61557 Ha
48 - 0 - 0.61986 Ha
49 - 0 - 0.73677 Ha
50 - 0 - 0.7382 Ha
51 - 0 - 0.79765 Ha
52 - 0 - 0.8142 Ha
53 - 0 - 0.82937 Ha
54 - 0 - 0.84988 Ha
55 - 0 - 0.85035 Ha
56 - 0 - 0.85334 Ha
57 - 0 - 0.86209 Ha
58 - 0 - 0.87486 Ha
59 - 0 - 0.91211 Ha
60 - 0 - 0.91571 Ha
61 - 0 - 0.99709 Ha
62 - 0 - 1.04808 Ha
63 - 0 - 1.04931 Ha
64 - 0 - 1.06731 Ha
65 - 0 - 1.10057 Ha
66 - 0 - 1.22287 Ha
67 - 0 - 1.24161 Ha
68 - 0 - 1.4982 Ha
69 - 0 - 1.56684 Ha
70 - 0 - 1.57851 Ha
71 - 0 - 1.64812 Ha
72 - 0 - 1.70439 Ha
73 - 0 - 1.92985 Ha
74 - 0 - 2.02476 Ha
75 - 0 - 2.05552 Ha
76 - 0 - 2.05655 Ha
77 - 0 - 2.10978 Ha
78 - 0 - 2.20052 Ha
79 - 0 - 2.42787 Ha
80 - 0 - 2.78994 Ha
81 - 0 - 2.79155 Ha
82 - 0 - 3.18975 Ha
83 - 0 - 4.00842 Ha
84 - 0 - 4.08138 Ha
85 - 0 - 4.28007 Ha
86 - 0 - 4.32557 Ha
87 - 0 - 4.54613 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.25189  
2 H 0.26513  
3 Cl 0.00075  
4 C -0.02799  
5 C -0.25189  
6 H 0.26513  
7 Cl 0.00075  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995679 - -10.276261405 Hartree
2 C1 Val(2s) 1.033613992 - -0.192280339 Hartree
3 C1 Ryd(3s) 0.001548764 - 1.245465468 Hartree
4 C1 Ryd(4s) 0.000075213 - 3.741270761 Hartree
5 C1 Val(2p) 1.055212040 - -0.147195795 Hartree
6 C1 Ryd(3p) 0.001093203 - 0.694135804 Hartree
7 C1 Val(2p) 1.091607047 - -0.059042772 Hartree
8 C1 Ryd(3p) 0.003777840 - 0.562587821 Hartree
9 C1 Val(2p) 1.057405731 - -0.147168585 Hartree
10 C1 Ryd(3p) 0.001079150 - 0.694121394 Hartree
11 C1 Ryd(3d) 0.001691450 - 2.027149686 Hartree
12 C1 Ryd(3d) 0.001475002 - 1.911096816 Hartree
13 C1 Ryd(3d) 0.001684184 - 2.028039759 Hartree
14 C1 Ryd(3d) 0.000956900 - 2.195030494 Hartree
15 C1 Ryd(3d) 0.000671535 - 1.834432538 Hartree
16 H2 Val(1s) 0.733081139 - 0.085459709 Hartree
17 H2 Ryd(2s) 0.001788522 - 0.565643113 Hartree
18 Cl3 Cor(1s) 1.999999990 - -101.532423869 Hartree
19 Cl3 Cor(2s) 1.999996301 - -9.508861292 Hartree
20 Cl3 Val(3s) 1.856105084 - -0.734091301 Hartree
21 Cl3 Ryd(4s) 0.002928833 - 0.524099632 Hartree
22 Cl3 Ryd(5s) 0.000001208 - 4.235232078 Hartree
23 Cl3 Cor(2p) 1.999995852 - -7.236532574 Hartree
24 Cl3 Val(3p) 1.690302686 - -0.305521431 Hartree
25 Cl3 Ryd(4p) 0.002366585 - 0.457141322 Hartree
26 Cl3 Cor(2p) 1.999992895 - -7.235930642 Hartree
27 Cl3 Val(3p) 1.737338633 - -0.309036392 Hartree
28 Cl3 Ryd(4p) 0.002079293 - 0.469633372 Hartree
29 Cl3 Cor(2p) 1.999995931 - -7.236454178 Hartree
30 Cl3 Val(3p) 1.695647173 - -0.305828203 Hartree
31 Cl3 Ryd(4p) 0.002384573 - 0.457396237 Hartree
32 Cl3 Ryd(3d) 0.002577609 - 0.986852258 Hartree
33 Cl3 Ryd(3d) 0.002580260 - 0.995125370 Hartree
34 Cl3 Ryd(3d) 0.002560948 - 0.984598655 Hartree
35 Cl3 Ryd(3d) 0.000987908 - 0.928878249 Hartree
36 Cl3 Ryd(3d) 0.001407472 - 0.908721788 Hartree
37 C4 Cor(1s) 1.999996466 - -10.230499307 Hartree
38 C4 Val(2s) 0.889190145 - -0.073293941 Hartree
39 C4 Ryd(3s) 0.000905014 - 0.800970918 Hartree
40 C4 Ryd(4s) 0.000100043 - 4.164638292 Hartree
41 C4 Val(2p) 0.976781883 - -0.108243300 Hartree
42 C4 Ryd(3p) 0.004735840 - 0.640815591 Hartree
43 C4 Val(2p) 1.171594371 - 0.009967240 Hartree
44 C4 Ryd(3p) 0.001083254 - 1.074365032 Hartree
45 C4 Val(2p) 0.976116415 - -0.108241260 Hartree
46 C4 Ryd(3p) 0.004693577 - 0.640779074 Hartree
47 C4 Ryd(3d) 0.000664464 - 2.135877919 Hartree
48 C4 Ryd(3d) 0.000029096 - 1.706924687 Hartree
49 C4 Ryd(3d) 0.000665913 - 2.135909948 Hartree
50 C4 Ryd(3d) 0.001063410 - 2.691921284 Hartree
51 C4 Ryd(3d) 0.000366857 - 2.028217912 Hartree
52 C5 Cor(1s) 1.999995679 - -10.276261405 Hartree
53 C5 Val(2s) 1.033613992 - -0.192280339 Hartree
54 C5 Ryd(3s) 0.001548764 - 1.245465468 Hartree
55 C5 Ryd(4s) 0.000075213 - 3.741270761 Hartree
56 C5 Val(2p) 1.055212040 - -0.147195795 Hartree
57 C5 Ryd(3p) 0.001093203 - 0.694135804 Hartree
58 C5 Val(2p) 1.091607047 - -0.059042772 Hartree
59 C5 Ryd(3p) 0.003777840 - 0.562587821 Hartree
60 C5 Val(2p) 1.057405731 - -0.147168585 Hartree
61 C5 Ryd(3p) 0.001079150 - 0.694121394 Hartree
62 C5 Ryd(3d) 0.001691450 - 2.027149686 Hartree
63 C5 Ryd(3d) 0.001475002 - 1.911096816 Hartree
64 C5 Ryd(3d) 0.001684184 - 2.028039759 Hartree
65 C5 Ryd(3d) 0.000956900 - 2.195030494 Hartree
66 C5 Ryd(3d) 0.000671535 - 1.834432538 Hartree
67 H6 Val(1s) 0.733081139 - 0.085459709 Hartree
68 H6 Ryd(2s) 0.001788522 - 0.565643113 Hartree
69 Cl7 Cor(1s) 1.999999990 - -101.532423869 Hartree
70 Cl7 Cor(2s) 1.999996301 - -9.508861292 Hartree
71 Cl7 Val(3s) 1.856105084 - -0.734091301 Hartree
72 Cl7 Ryd(4s) 0.002928833 - 0.524099632 Hartree
73 Cl7 Ryd(5s) 0.000001208 - 4.235232078 Hartree
74 Cl7 Cor(2p) 1.999995852 - -7.236532574 Hartree
75 Cl7 Val(3p) 1.690302686 - -0.305521431 Hartree
76 Cl7 Ryd(4p) 0.002366585 - 0.457141322 Hartree
77 Cl7 Cor(2p) 1.999992895 - -7.235930642 Hartree
78 Cl7 Val(3p) 1.737338633 - -0.309036392 Hartree
79 Cl7 Ryd(4p) 0.002079293 - 0.469633372 Hartree
80 Cl7 Cor(2p) 1.999995931 - -7.236454178 Hartree
81 Cl7 Val(3p) 1.695647173 - -0.305828203 Hartree
82 Cl7 Ryd(4p) 0.002384573 - 0.457396237 Hartree
83 Cl7 Ryd(3d) 0.002577609 - 0.986852258 Hartree
84 Cl7 Ryd(3d) 0.002580260 - 0.995125370 Hartree
85 Cl7 Ryd(3d) 0.002560948 - 0.984598655 Hartree
86 Cl7 Ryd(3d) 0.000987908 - 0.928878249 Hartree
87 Cl7 Ryd(3d) 0.001407472 - 0.908721788 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995679 - -10.276261405 Hartree
2 CR(1)Cl3 s(100.00%) 1.999999990 - -101.532423869 Hartree
3 CR(2)Cl3 s(100.00%) 1.999996301 - -9.508861292 Hartree
4 CR(3)Cl3 s(0.00%)p1.00(100.00%) 1.999995852 - -7.236532574 Hartree
5 CR(4)Cl3 s(0.00%)p1.00(100.00%) 1.999992895 - -7.235930642 Hartree
6 CR(5)Cl3 s(0.00%)p1.00(100.00%) 1.999995931 - -7.236454178 Hartree
7 CR(1)C4 s(100.00%) 1.999996466 - -10.230499307 Hartree
8 CR(1)C5 s(100.00%) 1.999995679 - -10.276261405 Hartree
9 CR(1)Cl7 s(100.00%) 1.999999990 - -101.532423869 Hartree
10 CR(2)Cl7 s(100.00%) 1.999996301 - -9.508861292 Hartree
11 CR(3)Cl7 s(0.00%)p1.00(100.00%) 1.999995852 - -7.236532574 Hartree
12 CR(4)Cl7 s(0.00%)p1.00(100.00%) 1.999992895 - -7.235930642 Hartree
13 CR(5)Cl7 s(0.00%)p1.00(100.00%) 1.999995931 - -7.236454178 Hartree
14 LP(1)Cl3 s(82.37%)p0.21(17.62%)d0.00(0.01%) 1.994820542 - -0.694648657 Hartree
15 LP(2)Cl3 s(2.22%)p44.11(97.76%)d0.01(0.02%) 1.973636885 - -0.334289789 Hartree
16 LP(3)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.922504753 - -0.323682456 Hartree
17 LP(1)Cl7 s(82.37%)p0.21(17.62%)d0.00(0.01%) 1.994820542 - -0.694648657 Hartree
18 LP(2)Cl7 s(2.22%)p44.11(97.76%)d0.01(0.02%) 1.973636885 - -0.334289789 Hartree
19 LP(3)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.922504753 - -0.323682456 Hartree
20 BD(1)C1(H2) 1s(34.13%)p1.93(65.80%)d0.00(0.07%) 1.267166398 - -0.175648223 Hartree
21 BD(1)H2(C1) 2s(100.00%) 0.733043392 - 0.089623349 Hartree
22 BD(1)C1(Cl3) 1s(24.11%)p3.14(75.68%)d0.01(0.21%) 0.923883509 - -0.208487993 Hartree
23 BD(1)Cl3(C1) 3s(15.60%)p5.37(83.82%)d0.04(0.58%) 1.102646188 - -0.282261481 Hartree
24 BD(1)C1(C4) 1s(41.57%)p1.40(58.35%)d0.00(0.08%) 0.980913802 - 0.025861267 Hartree
25 BD(1)C4(C1) 4s(49.69%)p1.01(50.23%)d0.00(0.07%) 1.030855039 - -0.028051291 Hartree
26 BD(2)C1(C4) 1s(0.14%)p99.99(99.78%)d0.58(0.08%) 1.070960511 - -0.164843954 Hartree
27 BD(2)C4(C1) 4s(0.23%)p99.99(99.72%)d0.22(0.05%) 0.977020926 - -0.107878984 Hartree
28 BD(1)C4(C5) 4s(49.69%)p1.01(50.23%)d0.00(0.07%) 1.030855039 - -0.028051291 Hartree
29 BD(1)C5(C4) 5s(41.57%)p1.40(58.35%)d0.00(0.08%) 0.980913802 - 0.025861267 Hartree
30 BD(2)C4(C5) 4s(0.23%)p99.99(99.72%)d0.22(0.05%) 0.977020926 - -0.107878984 Hartree
31 BD(2)C5(C4) 5s(0.14%)p99.99(99.78%)d0.58(0.08%) 1.070960511 - -0.164843954 Hartree
32 BD(1)C5(H6) 5s(34.13%)p1.93(65.80%)d0.00(0.07%) 1.267166398 - -0.175648223 Hartree
33 BD(1)H6(C5) 6s(100.00%) 0.733043392 - 0.089623349 Hartree
34 BD(1)C5(Cl7) 5s(24.11%)p3.14(75.68%)d0.01(0.21%) 0.923883509 - -0.208487993 Hartree
35 BD(1)Cl7(C5) 7s(15.60%)p5.37(83.82%)d0.04(0.58%) 1.102646188 - -0.282261481 Hartree
36 RY(1)C1 s(10.54%)p7.28(76.80%)d1.20(12.65%) 0.003968595 - 0.780212010 Hartree
37 RY(2)C1 s(4.23%)p16.35(69.16%)d6.29(26.61%) 0.001862277 - 1.303872178 Hartree
38 RY(3)C1 s(0.01%)p99.99(26.07%)d99.99(73.92%) 0.001438413 - 1.473415601 Hartree
39 RY(4)C1 s(35.36%)p0.50(17.67%)d1.33(46.97%) 0.001162528 - 1.417695213 Hartree
40 RY(5)C1 s(42.91%)p0.26(11.27%)d1.07(45.82%) 0.000514243 - 1.618013787 Hartree
41 RY(6)C1 s(23.24%)p1.67(38.73%)d1.64(38.03%) 0.000011203 - 1.739628727 Hartree
42 RY(7)C1 s(23.59%)p1.44(33.88%)d1.80(42.53%) 0.000006078 - 1.947448181 Hartree
43 RY(8)C1 s(47.04%)p0.01(0.37%)d1.12(52.59%) 0.000002329 - 2.759664169 Hartree
44 RY(9)C1 s(7.68%)p1.62(12.43%)d10.40(79.89%) 0.000001981 - 1.846946405 Hartree
45 RY(10)C1 s(5.45%)p2.57(13.99%)d14.78(80.56%) 0.000000185 - 2.023865680 Hartree
46 RY(1)H2 s(100.00%) 0.001826268 - 0.561479473 Hartree
47 RY(1)Cl3 s(0.00%)p1.00(36.78%)d1.72(63.21%) 0.002970509 - 0.689282597 Hartree
48 RY(2)Cl3 s(0.29%)p99.99(61.08%)d99.99(38.63%) 0.001827366 - 0.586295091 Hartree
49 RY(3)Cl3 s(9.77%)p5.73(55.98%)d3.51(34.25%) 0.000831012 - 0.551463055 Hartree
50 RY(4)Cl3 s(3.45%)p8.00(27.64%)d19.95(68.91%) 0.000020980 - 1.029159903 Hartree
51 RY(5)Cl3 s(22.13%)p0.13(2.86%)d3.39(75.01%) 0.000006971 - 0.774006769 Hartree
52 RY(6)Cl3 s(21.37%)p1.99(42.47%)d1.69(36.17%) 0.000001010 - 0.715982626 Hartree
53 RY(7)Cl3 s(20.59%)p1.47(30.17%)d2.39(49.25%) 0.000001452 - 0.908281343 Hartree
54 RY(8)Cl3 s(16.11%)p1.90(30.66%)d3.30(53.22%) 0.000000382 - 0.703515231 Hartree
55 RY(9)Cl3 s(66.28%)p0.10(6.73%)d0.41(26.99%) 0.000000156 - 3.022093528 Hartree
56 RY(10)Cl3 s(39.81%)p0.16(6.47%)d1.35(53.72%) 0.000000058 - 1.948003872 Hartree
57 RY(1)C4 s(0.00%)p1.00(96.19%)d0.04(3.81%) 0.005469829 - 0.731788789 Hartree
58 RY(2)C4 s(8.33%)p10.51(87.55%)d0.49(4.12%) 0.005310481 - 0.714525616 Hartree
59 RY(3)C4 s(81.03%)p0.11(8.83%)d0.13(10.13%) 0.000660928 - 1.095073304 Hartree
60 RY(4)C4 s(0.00%)p1.00(98.45%)d0.02(1.55%) 0.000550784 - 1.044950509 Hartree
61 RY(5)C4 s(34.31%)p0.09(3.10%)d1.82(62.59%) 0.000107299 - 2.685757652 Hartree
62 RY(6)C4 s(0.00%)p1.00(3.87%)d24.81(96.13%) 0.000103805 - 2.053563418 Hartree
63 RY(7)C4 s(46.76%)p0.01(0.36%)d1.13(52.89%) 0.000017099 - 2.459974254 Hartree
64 RY(8)C4 s(0.00%)p1.00(1.53%)d64.25(98.47%) 0.000013378 - 1.727375479 Hartree
65 RY(9)C4 s(15.58%)p0.00(0.03%)d5.42(84.40%) 0.000004288 - 3.420657506 Hartree
66 RY(10)C4 s(14.14%)p0.01(0.18%)d6.06(85.67%) 0.000000463 - 2.078803418 Hartree
67 RY(1)C5 s(10.54%)p7.28(76.80%)d1.20(12.65%) 0.003968595 - 0.780212010 Hartree
68 RY(2)C5 s(4.23%)p16.35(69.16%)d6.29(26.61%) 0.001862277 - 1.303872178 Hartree
69 RY(3)C5 s(0.01%)p99.99(26.07%)d99.99(73.92%) 0.001438413 - 1.473415601 Hartree
70 RY(4)C5 s(35.36%)p0.50(17.67%)d1.33(46.97%) 0.001162528 - 1.417695213 Hartree
71 RY(5)C5 s(42.91%)p0.26(11.27%)d1.07(45.82%) 0.000514243 - 1.618013787 Hartree
72 RY(6)C5 s(23.24%)p1.67(38.73%)d1.64(38.03%) 0.000011203 - 1.739628728 Hartree
73 RY(7)C5 s(23.59%)p1.44(33.88%)d1.80(42.53%) 0.000006078 - 1.947448182 Hartree
74 RY(8)C5 s(47.04%)p0.01(0.37%)d1.12(52.59%) 0.000002329 - 2.759664170 Hartree
75 RY(9)C5 s(7.68%)p1.62(12.43%)d10.40(79.89%) 0.000001981 - 1.846946404 Hartree
76 RY(10)C5 s(5.45%)p2.57(13.99%)d14.78(80.56%) 0.000000185 - 2.023865678 Hartree
77 RY(1)H6 s(100.00%) 0.001826268 - 0.561479473 Hartree
78 RY(1)Cl7 s(0.00%)p1.00(36.78%)d1.72(63.21%) 0.002970509 - 0.689282597 Hartree
79 RY(2)Cl7 s(0.29%)p99.99(61.08%)d99.99(38.63%) 0.001827366 - 0.586295091 Hartree
80 RY(3)Cl7 s(9.77%)p5.73(55.98%)d3.51(34.25%) 0.000831012 - 0.551463055 Hartree
81 RY(4)Cl7 s(3.45%)p8.00(27.64%)d19.95(68.91%) 0.000020980 - 1.029159903 Hartree
82 RY(5)Cl7 s(22.13%)p0.13(2.86%)d3.39(75.01%) 0.000006971 - 0.774006769 Hartree
83 RY(6)Cl7 s(21.37%)p1.99(42.47%)d1.69(36.17%) 0.000001010 - 0.715982621 Hartree
84 RY(7)Cl7 s(20.59%)p1.47(30.17%)d2.39(49.25%) 0.000001452 - 0.908281341 Hartree
85 RY(8)Cl7 s(16.11%)p1.90(30.66%)d3.30(53.22%) 0.000000382 - 0.703515240 Hartree
86 RY(9)Cl7 s(66.28%)p0.10(6.73%)d0.41(26.99%) 0.000000156 - 3.022093767 Hartree
87 RY(10)Cl7 s(39.81%)p0.16(6.47%)d1.35(53.72%) 0.000000058 - 1.948003632 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 88 1.999995679 - -10.276261405 Hartree
2 CR(1)Cl3 89 1.999999990 - -101.532423869 Hartree
3 CR(2)Cl3 90 1.999996301 - -9.508861292 Hartree
4 CR(3)Cl3 91 1.999995852 - -7.236532574 Hartree
5 CR(4)Cl3 92 1.999992895 - -7.235930642 Hartree
6 CR(5)Cl3 93 1.999995931 - -7.236454178 Hartree
7 CR(1)C4 94 1.999996466 - -10.230499307 Hartree
8 CR(1)C5 95 1.999995679 - -10.276261405 Hartree
9 CR(1)Cl7 96 1.999999990 - -101.532423869 Hartree
10 CR(2)Cl7 97 1.999996301 - -9.508861292 Hartree
11 CR(3)Cl7 98 1.999995852 - -7.236532574 Hartree
12 CR(4)Cl7 99 1.999992895 - -7.235930642 Hartree
13 CR(5)Cl7 100 1.999995931 - -7.236454178 Hartree
14 LP(1)Cl3 101 1.994820542 - -0.694648657 Hartree
15 LP(2)Cl3 102 1.973636885 - -0.334289789 Hartree
16 LP(3)Cl3 103 1.922504753 - -0.323682456 Hartree
17 LP(1)Cl7 104 1.994820542 - -0.694648657 Hartree
18 LP(2)Cl7 105 1.973636885 - -0.334289789 Hartree
19 LP(3)Cl7 106 1.922504753 - -0.323682456 Hartree
20 BD(1)C1-H2 107, 108 1.974305930 - -0.542073560 Hartree
21 BD(1)C1-Cl3 109, 110 1.979913681 - -0.621190249 Hartree
22 BD(1)C1-C4 111, 112 1.986138079 - -0.699832592 Hartree
23 BD(2)C1-C4 113, 114 1.942173095 - -0.314603391 Hartree
24 BD(1)C4-C5 115, 116 1.986138079 - -0.699832592 Hartree
25 BD(2)C4-C5 117, 118 1.942173095 - -0.314603391 Hartree
26 BD(1)C5-H6 119, 120 1.974305930 - -0.542073560 Hartree
27 BD(1)C5-Cl7 121, 122 1.979913681 - -0.621190249 Hartree
28 BD*(1)C1-H2 0.025903861 - 0.456048686 Hartree
29 BD*(1)C1-Cl3 0.046616017 - 0.130440776 Hartree
30 BD*(1)C1-C4 0.025630762 - 0.697642567 Hartree
31 BD*(2)C1-C4 0.105808342 - 0.041880452 Hartree
32 BD*(1)C4-C5 0.025630762 - 0.697642567 Hartree
33 BD*(2)C4-C5 0.105808342 - 0.041880452 Hartree
34 BD*(1)C5-H6 0.025903861 - 0.456048686 Hartree
35 BD*(1)C5-Cl7 0.046616017 - 0.130440776 Hartree
36 RY(1)C1 123 0.003968595 - 0.780212010 Hartree
37 RY(2)C1 124 0.001862277 - 1.303872178 Hartree
38 RY(3)C1 125 0.001438413 - 1.473415601 Hartree
39 RY(4)C1 126 0.001162528 - 1.417695213 Hartree
40 RY(5)C1 127 0.000514243 - 1.618013787 Hartree
41 RY(6)C1 128 0.000011203 - 1.739628727 Hartree
42 RY(7)C1 129 0.000006078 - 1.947448181 Hartree
43 RY(8)C1 130 0.000002329 - 2.759664169 Hartree
44 RY(9)C1 131 0.000001981 - 1.846946405 Hartree
45 RY(10)C1 132 0.000000185 - 2.023865680 Hartree
46 RY(1)H2 133 0.001826268 - 0.561479473 Hartree
47 RY(1)Cl3 134 0.002970509 - 0.689282597 Hartree
48 RY(2)Cl3 135 0.001827366 - 0.586295091 Hartree
49 RY(3)Cl3 136 0.000831012 - 0.551463055 Hartree
50 RY(4)Cl3 137 0.000020980 - 1.029159903 Hartree
51 RY(5)Cl3 138 0.000006971 - 0.774006769 Hartree
52 RY(6)Cl3 139 0.000001010 - 0.715982626 Hartree
53 RY(7)Cl3 140 0.000001452 - 0.908281343 Hartree
54 RY(8)Cl3 141 0.000000382 - 0.703515231 Hartree
55 RY(9)Cl3 142 0.000000156 - 3.022093528 Hartree
56 RY(10)Cl3 143 0.000000058 - 1.948003872 Hartree
57 RY(1)C4 144 0.005469829 - 0.731788789 Hartree
58 RY(2)C4 145 0.005310481 - 0.714525616 Hartree
59 RY(3)C4 146 0.000660928 - 1.095073304 Hartree
60 RY(4)C4 147 0.000550784 - 1.044950509 Hartree
61 RY(5)C4 148 0.000107299 - 2.685757652 Hartree
62 RY(6)C4 149 0.000103805 - 2.053563418 Hartree
63 RY(7)C4 150 0.000017099 - 2.459974254 Hartree
64 RY(8)C4 151 0.000013378 - 1.727375479 Hartree
65 RY(9)C4 152 0.000004288 - 3.420657506 Hartree
66 RY(10)C4 153 0.000000463 - 2.078803418 Hartree
67 RY(1)C5 154 0.003968595 - 0.780212010 Hartree
68 RY(2)C5 155 0.001862277 - 1.303872178 Hartree
69 RY(3)C5 156 0.001438413 - 1.473415601 Hartree
70 RY(4)C5 157 0.001162528 - 1.417695213 Hartree
71 RY(5)C5 158 0.000514243 - 1.618013787 Hartree
72 RY(6)C5 159 0.000011203 - 1.739628728 Hartree
73 RY(7)C5 160 0.000006078 - 1.947448182 Hartree
74 RY(8)C5 161 0.000002329 - 2.759664170 Hartree
75 RY(9)C5 162 0.000001981 - 1.846946404 Hartree
76 RY(10)C5 163 0.000000185 - 2.023865678 Hartree
77 RY(1)H6 164 0.001826268 - 0.561479473 Hartree
78 RY(1)Cl7 165 0.002970509 - 0.689282597 Hartree
79 RY(2)Cl7 166 0.001827366 - 0.586295091 Hartree
80 RY(3)Cl7 167 0.000831012 - 0.551463055 Hartree
81 RY(4)Cl7 168 0.000020980 - 1.029159903 Hartree
82 RY(5)Cl7 169 0.000006971 - 0.774006769 Hartree
83 RY(6)Cl7 170 0.000001010 - 0.715982621 Hartree
84 RY(7)Cl7 171 0.000001452 - 0.908281341 Hartree
85 RY(8)Cl7 172 0.000000382 - 0.703515240 Hartree
86 RY(9)Cl7 173 0.000000156 - 3.022093767 Hartree
87 RY(10)Cl7 174 0.000000058 - 1.948003632 Hartree

Quote

WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII