WebMO Job Summary

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

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

					Show all
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

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

					Show all
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

					Show all
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

					Show all
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

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