WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H2Cl2
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-1073.91879106 Hartree
Dipole Moment	2.0957 Debye
Server	batch (542887)
CPU time	41.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.7102110	0.25718495560
b	0.7104997	0.02369971896
c	0.6505511	0.02170004891

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	B2	2	-	-101.56509 Ha
2	A1	2	-	-101.56509 Ha
3	B2	2	-	-10.27635 Ha
4	A1	2	-	-10.27635 Ha
5	A1	2	-	-10.23577 Ha
6	B2	2	-	-10.23432 Ha
7	B2	2	-	-9.48132 Ha
8	A1	2	-	-9.48132 Ha
9	B2	2	-	-7.24548 Ha
10	A1	2	-	-7.24547 Ha
11	A2	2	-	-7.23568 Ha
12	B1	2	-	-7.23568 Ha
13	B2	2	-	-7.23491 Ha
14	A1	2	-	-7.23491 Ha
15	A1	2	-	-0.89028 Ha
16	B2	2	-	-0.88399 Ha
17	A1	2	-	-0.80413 Ha
18	B2	2	-	-0.7389 Ha
19	A1	2	-	-0.66146 Ha
20	B2	2	-	-0.54031 Ha
21	A1	2	-	-0.51846 Ha
22	A1	2	-	-0.46988 Ha
23	B2	2	-	-0.46081 Ha
24	B1	2	-	-0.4007 Ha
25	A2	2	-	-0.37265 Ha
26	B2	2	-	-0.32639 Ha
27	A1	2	-	-0.32566 Ha
28	B1	2	-	-0.3234 Ha
29	A1	2	-	-0.29691 Ha
30	A2	2	-	-0.24247 Ha
31	B1	0	-	-0.07422 Ha
32	B2	0	-	-0.04952 Ha
33	A1	0	-	0.03545 Ha
34	B2	0	-	0.06099 Ha
35	A2	0	-	0.13028 Ha
36	A1	0	-	0.13747 Ha
37	B2	0	-	0.18974 Ha
38	B2	0	-	0.24157 Ha
39	A1	0	-	0.29991 Ha
40	B2	0	-	0.35544 Ha
41	A1	0	-	0.36627 Ha
42	B2	0	-	0.36804 Ha
43	A1	0	-	0.39421 Ha
44	A1	0	-	0.42571 Ha
45	B2	0	-	0.42817 Ha
46	B1	0	-	0.43585 Ha
47	A2	0	-	0.44305 Ha
48	B2	0	-	0.45403 Ha
49	A1	0	-	0.45785 Ha
50	B1	0	-	0.5102 Ha
51	A1	0	-	0.54569 Ha
52	A2	0	-	0.55223 Ha
53	B2	0	-	0.62517 Ha
54	B1	0	-	0.62769 Ha
55	A1	0	-	0.69138 Ha
56	A2	0	-	0.73701 Ha
57	B2	0	-	0.76456 Ha
58	A1	0	-	0.80739 Ha
59	B2	0	-	0.82534 Ha
60	A1	0	-	0.83763 Ha
61	B1	0	-	0.85046 Ha
62	A2	0	-	0.85117 Ha
63	B2	0	-	0.86249 Ha
64	B1	0	-	0.86325 Ha
65	A1	0	-	0.86346 Ha
66	A2	0	-	0.90914 Ha
67	A1	0	-	0.94255 Ha
68	B2	0	-	1.00317 Ha
69	A1	0	-	1.03684 Ha
70	B2	0	-	1.03935 Ha
71	A1	0	-	1.09163 Ha
72	B2	0	-	1.10383 Ha
73	B2	0	-	1.11316 Ha
74	B2	0	-	1.2329 Ha
75	A1	0	-	1.26755 Ha
76	B1	0	-	1.29394 Ha
77	B1	0	-	1.45919 Ha
78	A1	0	-	1.50982 Ha
79	A1	0	-	1.61033 Ha
80	A2	0	-	1.61705 Ha
81	B2	0	-	1.64105 Ha
82	A2	0	-	1.70738 Ha
83	B1	0	-	1.78555 Ha
84	B2	0	-	1.8063 Ha
85	B2	0	-	1.9771 Ha
86	A2	0	-	1.97817 Ha
87	A1	0	-	2.07006 Ha
88	A1	0	-	2.13421 Ha
89	B2	0	-	2.18964 Ha
90	B1	0	-	2.19146 Ha
91	B2	0	-	2.29483 Ha
92	A1	0	-	2.40983 Ha
93	A1	0	-	2.81788 Ha
94	A2	0	-	2.93549 Ha
95	B2	0	-	3.02775 Ha
96	B2	0	-	3.46253 Ha
97	A1	0	-	4.0036 Ha
98	B2	0	-	4.06526 Ha
99	A1	0	-	4.25418 Ha
100	B2	0	-	4.32404 Ha
101	A1	0	-	4.38733 Ha
102	B2	0	-	4.91491 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.25839
2	C	-0.02063
3	C	-0.02063
4	C	-0.25839
5	H	0.26352
6	Cl	0.01550
7	Cl	0.01550
8	H	0.26352

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999995634	-	-10.276315092 Hartree
2	C1 Val(2s)	1.035831431	-	-0.195750338 Hartree
3	C1 Ryd(3s)	0.001853940	-	1.117448167 Hartree
4	C1 Ryd(4s)	0.000053055	-	3.904661114 Hartree
5	C1 Val(2p)	1.082796502	-	-0.167689310 Hartree
6	C1 Ryd(3p)	0.001237229	-	0.573334190 Hartree
7	C1 Val(2p)	1.082164640	-	-0.058704315 Hartree
8	C1 Ryd(3p)	0.004210311	-	0.578116185 Hartree
9	C1 Val(2p)	1.042197405	-	-0.127076448 Hartree
10	C1 Ryd(3p)	0.001556536	-	0.851616684 Hartree
11	C1 Ryd(3d)	0.001088503	-	1.887331407 Hartree
12	C1 Ryd(3d)	0.000555665	-	1.653467999 Hartree
13	C1 Ryd(3d)	0.002139220	-	2.130797962 Hartree
14	C1 Ryd(3d)	0.001073904	-	2.261007969 Hartree
15	C1 Ryd(3d)	0.001632553	-	2.025023413 Hartree
16	C2 Cor(1s)	1.999996185	-	-10.235016727 Hartree
17	C2 Val(2s)	0.875577194	-	-0.044895724 Hartree
18	C2 Ryd(3s)	0.001414769	-	1.754572468 Hartree
19	C2 Ryd(4s)	0.000239511	-	2.760298285 Hartree
20	C2 Val(2p)	0.998070228	-	-0.106338746 Hartree
21	C2 Ryd(3p)	0.001040939	-	0.639619249 Hartree
22	C2 Val(2p)	1.154504661	-	0.062247453 Hartree
23	C2 Ryd(3p)	0.001113942	-	1.587297916 Hartree
24	C2 Val(2p)	0.981379608	-	-0.102796993 Hartree
25	C2 Ryd(3p)	0.004558404	-	0.702881301 Hartree
26	C2 Ryd(3d)	0.000959128	-	2.148186354 Hartree
27	C2 Ryd(3d)	0.000008165	-	1.700122651 Hartree
28	C2 Ryd(3d)	0.000742425	-	2.181366874 Hartree
29	C2 Ryd(3d)	0.000760770	-	2.878449686 Hartree
30	C2 Ryd(3d)	0.000266400	-	2.094640983 Hartree
31	C3 Cor(1s)	1.999996185	-	-10.235016727 Hartree
32	C3 Val(2s)	0.875577194	-	-0.044895724 Hartree
33	C3 Ryd(3s)	0.001414769	-	1.754572468 Hartree
34	C3 Ryd(4s)	0.000239511	-	2.760298285 Hartree
35	C3 Val(2p)	0.998070228	-	-0.106338746 Hartree
36	C3 Ryd(3p)	0.001040939	-	0.639619249 Hartree
37	C3 Val(2p)	1.154504661	-	0.062247453 Hartree
38	C3 Ryd(3p)	0.001113942	-	1.587297916 Hartree
39	C3 Val(2p)	0.981379608	-	-0.102796993 Hartree
40	C3 Ryd(3p)	0.004558404	-	0.702881301 Hartree
41	C3 Ryd(3d)	0.000959128	-	2.148186354 Hartree
42	C3 Ryd(3d)	0.000008165	-	1.700122651 Hartree
43	C3 Ryd(3d)	0.000742425	-	2.181366874 Hartree
44	C3 Ryd(3d)	0.000760770	-	2.878449686 Hartree
45	C3 Ryd(3d)	0.000266400	-	2.094640983 Hartree
46	C4 Cor(1s)	1.999995634	-	-10.276315092 Hartree
47	C4 Val(2s)	1.035831431	-	-0.195750338 Hartree
48	C4 Ryd(3s)	0.001853940	-	1.117448167 Hartree
49	C4 Ryd(4s)	0.000053055	-	3.904661114 Hartree
50	C4 Val(2p)	1.082796502	-	-0.167689310 Hartree
51	C4 Ryd(3p)	0.001237229	-	0.573334190 Hartree
52	C4 Val(2p)	1.082164640	-	-0.058704315 Hartree
53	C4 Ryd(3p)	0.004210311	-	0.578116185 Hartree
54	C4 Val(2p)	1.042197405	-	-0.127076448 Hartree
55	C4 Ryd(3p)	0.001556536	-	0.851616684 Hartree
56	C4 Ryd(3d)	0.001088503	-	1.887331407 Hartree
57	C4 Ryd(3d)	0.000555665	-	1.653467999 Hartree
58	C4 Ryd(3d)	0.002139220	-	2.130797962 Hartree
59	C4 Ryd(3d)	0.001073904	-	2.261007969 Hartree
60	C4 Ryd(3d)	0.001632553	-	2.025023413 Hartree
61	H5 Val(1s)	0.734770195	-	0.086108464 Hartree
62	H5 Ryd(2s)	0.001712388	-	0.562662116 Hartree
63	Cl6 Cor(1s)	1.999999988	-	-101.543807456 Hartree
64	Cl6 Cor(2s)	1.999996121	-	-9.502285409 Hartree
65	Cl6 Val(3s)	1.852567687	-	-0.734110685 Hartree
66	Cl6 Ryd(4s)	0.003051272	-	0.527414971 Hartree
67	Cl6 Ryd(5s)	0.000001091	-	4.239917172 Hartree
68	Cl6 Cor(2p)	1.999998276	-	-7.235643922 Hartree
69	Cl6 Val(3p)	1.909663427	-	-0.324501272 Hartree
70	Cl6 Ryd(4p)	0.001827638	-	0.462556764 Hartree
71	Cl6 Cor(2p)	1.999992383	-	-7.238278424 Hartree
72	Cl6 Val(3p)	1.734066061	-	-0.310010847 Hartree
73	Cl6 Ryd(4p)	0.002135701	-	0.469740289 Hartree
74	Cl6 Cor(2p)	1.999993140	-	-7.242058725 Hartree
75	Cl6 Val(3p)	1.467458804	-	-0.289047444 Hartree
76	Cl6 Ryd(4p)	0.003139383	-	0.451776573 Hartree
77	Cl6 Ryd(3d)	0.000919438	-	0.870355357 Hartree
78	Cl6 Ryd(3d)	0.001834861	-	0.896078488 Hartree
79	Cl6 Ryd(3d)	0.004427939	-	1.103657641 Hartree
80	Cl6 Ryd(3d)	0.000741651	-	0.905706791 Hartree
81	Cl6 Ryd(3d)	0.002683696	-	1.026018716 Hartree
82	Cl7 Cor(1s)	1.999999988	-	-101.543807457 Hartree
83	Cl7 Cor(2s)	1.999996121	-	-9.502285408 Hartree
84	Cl7 Val(3s)	1.852567687	-	-0.734110685 Hartree
85	Cl7 Ryd(4s)	0.003051272	-	0.527414971 Hartree
86	Cl7 Ryd(5s)	0.000001091	-	4.239917172 Hartree
87	Cl7 Cor(2p)	1.999998276	-	-7.235643922 Hartree
88	Cl7 Val(3p)	1.909663427	-	-0.324501272 Hartree
89	Cl7 Ryd(4p)	0.001827638	-	0.462556764 Hartree
90	Cl7 Cor(2p)	1.999992383	-	-7.238278424 Hartree
91	Cl7 Val(3p)	1.734066061	-	-0.310010847 Hartree
92	Cl7 Ryd(4p)	0.002135701	-	0.469740289 Hartree
93	Cl7 Cor(2p)	1.999993140	-	-7.242058725 Hartree
94	Cl7 Val(3p)	1.467458804	-	-0.289047444 Hartree
95	Cl7 Ryd(4p)	0.003139383	-	0.451776573 Hartree
96	Cl7 Ryd(3d)	0.000919438	-	0.870355357 Hartree
97	Cl7 Ryd(3d)	0.001834861	-	0.896078488 Hartree
98	Cl7 Ryd(3d)	0.004427939	-	1.103657641 Hartree
99	Cl7 Ryd(3d)	0.000741651	-	0.905706791 Hartree
100	Cl7 Ryd(3d)	0.002683696	-	1.026018716 Hartree
101	H8 Val(1s)	0.734770195	-	0.086108464 Hartree
102	H8 Ryd(2s)	0.001712388	-	0.562662116 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995634	-	-10.276315092 Hartree
2	CR(1)C2 s(100.00%)	1.999996185	-	-10.235016727 Hartree
3	CR(1)C3 s(100.00%)	1.999996185	-	-10.235016727 Hartree
4	CR(1)C4 s(100.00%)	1.999995634	-	-10.276315092 Hartree
5	CR(1)Cl6 s(100.00%)	1.999999988	-	-101.543807456 Hartree
6	CR(2)Cl6 s(100.00%)	1.999996121	-	-9.502285409 Hartree
7	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999998276	-	-7.235643922 Hartree
8	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999992383	-	-7.238278424 Hartree
9	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999993140	-	-7.242058725 Hartree
10	CR(1)Cl7 s(100.00%)	1.999999988	-	-101.543807457 Hartree
11	CR(2)Cl7 s(100.00%)	1.999996121	-	-9.502285408 Hartree
12	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999998276	-	-7.235643922 Hartree
13	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999992383	-	-7.238278424 Hartree
14	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999993140	-	-7.242058725 Hartree
15	LP(1)Cl6 s(82.25%)p0.22(17.74%)d0.00(0.01%)	1.994771554	-	-0.695563372 Hartree
16	LP(2)Cl6 s(1.99%)p49.29(97.99%)d0.01(0.02%)	1.972610858	-	-0.334514836 Hartree
17	LP(3)Cl6 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.910793159	-	-0.324764231 Hartree
18	LP(1)Cl7 s(82.25%)p0.22(17.74%)d0.00(0.01%)	1.994771554	-	-0.695563372 Hartree
19	LP(2)Cl7 s(1.99%)p49.29(97.99%)d0.01(0.02%)	1.972610858	-	-0.334514836 Hartree
20	LP(3)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.910793159	-	-0.324764231 Hartree
21	BD(1)C1(C2) 1s(41.16%)p1.43(58.75%)d0.00(0.09%)	0.978478111	-	0.023731219 Hartree
22	BD(1)C2(C1) 2s(50.11%)p0.99(49.84%)d0.00(0.05%)	1.029504798	-	-0.027962804 Hartree
23	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.083755665	-	-0.167125856 Hartree
24	BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.998121989	-	-0.105281232 Hartree
25	BD(1)C1(Cl7) 1s(24.50%)p3.07(75.29%)d0.01(0.21%)	0.920809387	-	-0.207361282 Hartree
26	BD(1)Cl7(C1) 7s(15.96%)p5.23(83.45%)d0.04(0.59%)	1.100249761	-	-0.282608628 Hartree
27	BD(1)C1(H8) 1s(34.30%)p1.91(65.63%)d0.00(0.07%)	1.265497626	-	-0.174446992 Hartree
28	BD(1)H8(C1) 8s(100.00%)	0.734735676	-	0.090075784 Hartree
29	BD(1)C2(C3) 2s(49.57%)p1.02(50.36%)d0.00(0.06%)	1.002069429	-	0.053025126 Hartree
30	BD(1)C3(C2) 3s(49.57%)p1.02(50.36%)d0.00(0.06%)	1.002069429	-	0.053025126 Hartree
31	BD(2)C2(C3) 2s(0.22%)p99.99(99.73%)d0.26(0.06%)	0.981397024	-	-0.101608168 Hartree
32	BD(2)C3(C2) 3s(0.22%)p99.99(99.73%)d0.26(0.06%)	0.981397024	-	-0.101608168 Hartree
33	BD(1)C3(C4) 3s(50.11%)p0.99(49.84%)d0.00(0.05%)	1.029504798	-	-0.027962804 Hartree
34	BD(1)C4(C3) 4s(41.16%)p1.43(58.75%)d0.00(0.09%)	0.978478111	-	0.023731219 Hartree
35	BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.998121989	-	-0.105281232 Hartree
36	BD(2)C4(C3) 4s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.083755665	-	-0.167125856 Hartree
37	BD(1)C4(H5) 4s(34.30%)p1.91(65.63%)d0.00(0.07%)	1.265497626	-	-0.174446992 Hartree
38	BD(1)H5(C4) 5s(100.00%)	0.734735676	-	0.090075784 Hartree
39	BD(1)C4(Cl6) 4s(24.50%)p3.07(75.29%)d0.01(0.21%)	0.920809387	-	-0.207361282 Hartree
40	BD(1)Cl6(C4) 6s(15.96%)p5.23(83.45%)d0.04(0.59%)	1.100249761	-	-0.282608628 Hartree
41	RY(1)C1 s(13.21%)p5.71(75.42%)d0.86(11.36%)	0.004320888	-	0.780691503 Hartree
42	RY(2)C1 s(10.17%)p7.47(75.96%)d1.36(13.87%)	0.001782592	-	1.153784295 Hartree
43	RY(3)C1 s(0.00%)p1.00(40.61%)d1.46(59.39%)	0.001593977	-	1.289698694 Hartree
44	RY(4)C1 s(32.13%)p0.37(11.99%)d1.74(55.88%)	0.001184076	-	1.525045575 Hartree
45	RY(5)C1 s(33.74%)p0.32(10.64%)d1.65(55.62%)	0.000625763	-	1.731510042 Hartree
46	RY(6)C1 s(0.00%)p1.00(56.38%)d0.77(43.62%)	0.000327883	-	1.071939412 Hartree
47	RY(7)C1 s(31.16%)p0.64(20.04%)d1.57(48.80%)	0.000009278	-	2.263437360 Hartree
48	RY(8)C1 s(78.61%)p0.08(6.16%)d0.19(15.23%)	0.000003974	-	3.302114086 Hartree
49	RY(9)C1 s(0.00%)p1.00(3.09%)d31.35(96.91%)	0.000000374	-	1.751932036 Hartree
50	RY(10)C1 s(1.03%)p0.11(0.11%)d96.39(98.86%)	0.000001300	-	2.088634587 Hartree
51	RY(1)C2 s(4.00%)p22.72(90.89%)d1.28(5.11%)	0.005312609	-	0.808804108 Hartree
52	RY(2)C2 s(61.47%)p0.62(37.97%)d0.01(0.56%)	0.001901858	-	2.182795674 Hartree
53	RY(3)C2 s(0.00%)p1.00(53.38%)d0.87(46.62%)	0.001630923	-	1.338246563 Hartree
54	RY(4)C2 s(0.00%)p1.00(45.50%)d1.20(54.50%)	0.000325507	-	1.457699000 Hartree
55	RY(5)C2 s(26.85%)p2.11(56.68%)d0.61(16.47%)	0.000210074	-	1.292215325 Hartree
56	RY(6)C2 s(88.35%)p0.04(3.47%)d0.09(8.18%)	0.000145600	-	2.673080262 Hartree
57	RY(7)C2 s(17.32%)p0.36(6.28%)d4.41(76.40%)	0.000010450	-	2.204971208 Hartree
58	RY(8)C2 s(1.68%)p2.73(4.58%)d55.82(93.74%)	0.000004850	-	2.649297829 Hartree
59	RY(9)C2 s(0.00%)p1.00(1.16%)d85.28(98.84%)	0.000000043	-	1.690925179 Hartree
60	RY(10)C2 s(0.43%)p0.45(0.20%)d99.99(99.37%)	0.000000992	-	2.139443688 Hartree
61	RY(1)C3 s(4.00%)p22.72(90.89%)d1.28(5.11%)	0.005312609	-	0.808804108 Hartree
62	RY(2)C3 s(61.47%)p0.62(37.97%)d0.01(0.56%)	0.001901858	-	2.182795674 Hartree
63	RY(3)C3 s(0.00%)p1.00(53.38%)d0.87(46.62%)	0.001630923	-	1.338246563 Hartree
64	RY(4)C3 s(0.00%)p1.00(45.50%)d1.20(54.50%)	0.000325507	-	1.457699000 Hartree
65	RY(5)C3 s(26.85%)p2.11(56.68%)d0.61(16.47%)	0.000210074	-	1.292215325 Hartree
66	RY(6)C3 s(88.35%)p0.04(3.47%)d0.09(8.18%)	0.000145600	-	2.673080260 Hartree
67	RY(7)C3 s(17.32%)p0.36(6.28%)d4.41(76.40%)	0.000010450	-	2.204971215 Hartree
68	RY(8)C3 s(1.68%)p2.73(4.58%)d55.82(93.74%)	0.000004850	-	2.649297819 Hartree
69	RY(9)C3 s(0.00%)p1.00(1.16%)d85.28(98.84%)	0.000000043	-	1.690925179 Hartree
70	RY(10)C3 s(0.43%)p0.45(0.20%)d99.99(99.37%)	0.000000992	-	2.139443692 Hartree
71	RY(1)C4 s(13.21%)p5.71(75.42%)d0.86(11.36%)	0.004320888	-	0.780691503 Hartree
72	RY(2)C4 s(10.17%)p7.47(75.96%)d1.36(13.87%)	0.001782592	-	1.153784295 Hartree
73	RY(3)C4 s(0.00%)p1.00(40.61%)d1.46(59.39%)	0.001593977	-	1.289698694 Hartree
74	RY(4)C4 s(32.13%)p0.37(11.99%)d1.74(55.88%)	0.001184076	-	1.525045575 Hartree
75	RY(5)C4 s(33.74%)p0.32(10.64%)d1.65(55.62%)	0.000625763	-	1.731510042 Hartree
76	RY(6)C4 s(0.00%)p1.00(56.38%)d0.77(43.62%)	0.000327883	-	1.071939412 Hartree
77	RY(7)C4 s(31.16%)p0.64(20.04%)d1.57(48.80%)	0.000009278	-	2.263437359 Hartree
78	RY(8)C4 s(78.61%)p0.08(6.16%)d0.19(15.23%)	0.000003974	-	3.302114088 Hartree
79	RY(9)C4 s(0.00%)p1.00(3.09%)d31.35(96.91%)	0.000000374	-	1.751932036 Hartree
80	RY(10)C4 s(1.03%)p0.11(0.11%)d96.39(98.86%)	0.000001300	-	2.088634585 Hartree
81	RY(1)H5 s(100.00%)	0.001746907	-	0.558694796 Hartree
82	RY(1)Cl6 s(0.00%)p1.00(37.50%)d1.67(62.50%)	0.003450492	-	0.684292256 Hartree
83	RY(2)Cl6 s(0.02%)p99.99(59.49%)d99.99(40.48%)	0.001906727	-	0.596833522 Hartree
84	RY(3)Cl6 s(10.10%)p5.54(55.97%)d3.36(33.93%)	0.000701366	-	0.550910857 Hartree
85	RY(4)Cl6 s(1.91%)p13.98(26.68%)d37.42(71.41%)	0.000018650	-	1.027886821 Hartree
86	RY(5)Cl6 s(12.98%)p0.96(12.45%)d5.75(74.57%)	0.000012591	-	0.809626897 Hartree
87	RY(6)Cl6 s(0.00%)p1.00(1.77%)d55.38(98.23%)	0.000001445	-	0.855824858 Hartree
88	RY(7)Cl6 s(51.40%)p0.21(10.88%)d0.73(37.72%)	0.000001494	-	0.938099338 Hartree
89	RY(8)Cl6 s(0.00%)p1.00(60.76%)d0.65(39.24%)	0.000000268	-	0.689136455 Hartree
90	RY(9)Cl6 s(93.61%)p0.02(1.74%)d0.05(4.65%)	0.000000102	-	3.827912932 Hartree
91	RY(10)Cl6 s(29.78%)p1.13(33.61%)d1.23(36.61%)	0.000000180	-	0.952479646 Hartree
92	RY(1)Cl7 s(0.00%)p1.00(37.50%)d1.67(62.50%)	0.003450492	-	0.684292256 Hartree
93	RY(2)Cl7 s(0.02%)p99.99(59.49%)d99.99(40.48%)	0.001906727	-	0.596833522 Hartree
94	RY(3)Cl7 s(10.10%)p5.54(55.97%)d3.36(33.93%)	0.000701366	-	0.550910857 Hartree
95	RY(4)Cl7 s(1.91%)p13.98(26.68%)d37.42(71.41%)	0.000018650	-	1.027886821 Hartree
96	RY(5)Cl7 s(12.98%)p0.96(12.45%)d5.75(74.57%)	0.000012591	-	0.809626897 Hartree
97	RY(6)Cl7 s(0.00%)p1.00(1.77%)d55.38(98.23%)	0.000001445	-	0.855824858 Hartree
98	RY(7)Cl7 s(51.40%)p0.21(10.88%)d0.73(37.72%)	0.000001494	-	0.938099339 Hartree
99	RY(8)Cl7 s(0.00%)p1.00(60.76%)d0.65(39.24%)	0.000000268	-	0.689136455 Hartree
100	RY(9)Cl7 s(93.61%)p0.02(1.74%)d0.05(4.65%)	0.000000102	-	3.827912903 Hartree
101	RY(10)Cl7 s(29.78%)p1.13(33.61%)d1.23(36.61%)	0.000000180	-	0.952479674 Hartree
102	RY(1)H8 s(100.00%)	0.001746907	-	0.558694796 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	277	1.999995634	-	-10.276315092 Hartree
2	CR(1)C2	278	1.999996185	-	-10.235016727 Hartree
3	CR(1)C3	279	1.999996185	-	-10.235016727 Hartree
4	CR(1)C4	280	1.999995634	-	-10.276315092 Hartree
5	CR(1)Cl6	281	1.999999988	-	-101.543807456 Hartree
6	CR(2)Cl6	282	1.999996121	-	-9.502285409 Hartree
7	CR(3)Cl6	283	1.999998276	-	-7.235643922 Hartree
8	CR(4)Cl6	284	1.999992383	-	-7.238278424 Hartree
9	CR(5)Cl6	285	1.999993140	-	-7.242058725 Hartree
10	CR(1)Cl7	286	1.999999988	-	-101.543807457 Hartree
11	CR(2)Cl7	287	1.999996121	-	-9.502285408 Hartree
12	CR(3)Cl7	288	1.999998276	-	-7.235643922 Hartree
13	CR(4)Cl7	289	1.999992383	-	-7.238278424 Hartree
14	CR(5)Cl7	290	1.999993140	-	-7.242058725 Hartree
15	LP(1)Cl6	291	1.994771554	-	-0.695563372 Hartree
16	LP(2)Cl6	292	1.972610858	-	-0.334514836 Hartree
17	LP(3)Cl6	293	1.910793159	-	-0.324764231 Hartree
18	LP(1)Cl7	294	1.994771554	-	-0.695563372 Hartree
19	LP(2)Cl7	295	1.972610858	-	-0.334514836 Hartree
20	LP(3)Cl7	296	1.910793159	-	-0.324764231 Hartree
21	BD(1)C1-C2	297, 298	1.985998396	-	-0.694507555 Hartree
22	BD(2)C1-C2	299, 300	1.887624835	-	-0.307722950 Hartree
23	BD(1)C1-Cl7	301, 302	1.980595671	-	-0.626847444 Hartree
24	BD(1)C1-H8	303, 304	1.975292043	-	-0.541946149 Hartree
25	BD(1)C2-C3	305, 306	1.976886350	-	-0.703097516 Hartree
26	BD(2)C2-C3	307, 308	1.896360017	-	-0.299603433 Hartree
27	BD(1)C3-C4	309, 310	1.985998396	-	-0.694507555 Hartree
28	BD(2)C3-C4	311, 312	1.887624835	-	-0.307722950 Hartree
29	BD(1)C4-H5	313, 314	1.975292043	-	-0.541946149 Hartree
30	BD(1)C4-Cl6	315, 316	1.980595671	-	-0.626847444 Hartree
31	BD*(1)C1-C2		0.021984513	-	0.690275970 Hartree
32	BD*(2)C1-C2		0.194252819	-	0.035315862 Hartree
33	BD*(1)C1-Cl7		0.040463477	-	0.136877535 Hartree
34	BD*(1)C1-H8		0.024941259	-	0.457574942 Hartree
35	BD*(1)C2-C3		0.027252509	-	0.809147767 Hartree
36	BD*(2)C2-C3		0.066434030	-	0.096387097 Hartree
37	BD*(1)C3-C4		0.021984513	-	0.690275970 Hartree
38	BD*(2)C3-C4		0.194252819	-	0.035315862 Hartree
39	BD*(1)C4-H5		0.024941259	-	0.457574942 Hartree
40	BD*(1)C4-Cl6		0.040463477	-	0.136877535 Hartree
41	RY(1)C1	317	0.004320888	-	0.780691503 Hartree
42	RY(2)C1	318	0.001782592	-	1.153784295 Hartree
43	RY(3)C1	319	0.001593977	-	1.289698694 Hartree
44	RY(4)C1	320	0.001184076	-	1.525045575 Hartree
45	RY(5)C1	321	0.000625763	-	1.731510042 Hartree
46	RY(6)C1	322	0.000327883	-	1.071939412 Hartree
47	RY(7)C1	323	0.000009278	-	2.263437360 Hartree
48	RY(8)C1	324	0.000003974	-	3.302114086 Hartree
49	RY(9)C1	325	0.000000374	-	1.751932036 Hartree
50	RY(10)C1	326	0.000001300	-	2.088634587 Hartree
51	RY(1)C2	327	0.005312609	-	0.808804108 Hartree
52	RY(2)C2	328	0.001901858	-	2.182795674 Hartree
53	RY(3)C2	329	0.001630923	-	1.338246563 Hartree
54	RY(4)C2	330	0.000325507	-	1.457699000 Hartree
55	RY(5)C2	331	0.000210074	-	1.292215325 Hartree
56	RY(6)C2	332	0.000145600	-	2.673080262 Hartree
57	RY(7)C2	333	0.000010450	-	2.204971208 Hartree
58	RY(8)C2	334	0.000004850	-	2.649297829 Hartree
59	RY(9)C2	335	0.000000043	-	1.690925179 Hartree
60	RY(10)C2	336	0.000000992	-	2.139443688 Hartree
61	RY(1)C3	337	0.005312609	-	0.808804108 Hartree
62	RY(2)C3	338	0.001901858	-	2.182795674 Hartree
63	RY(3)C3	339	0.001630923	-	1.338246563 Hartree
64	RY(4)C3	340	0.000325507	-	1.457699000 Hartree
65	RY(5)C3	341	0.000210074	-	1.292215325 Hartree
66	RY(6)C3	342	0.000145600	-	2.673080260 Hartree
67	RY(7)C3	343	0.000010450	-	2.204971215 Hartree
68	RY(8)C3	344	0.000004850	-	2.649297819 Hartree
69	RY(9)C3	345	0.000000043	-	1.690925179 Hartree
70	RY(10)C3	346	0.000000992	-	2.139443692 Hartree
71	RY(1)C4	347	0.004320888	-	0.780691503 Hartree
72	RY(2)C4	348	0.001782592	-	1.153784295 Hartree
73	RY(3)C4	349	0.001593977	-	1.289698694 Hartree
74	RY(4)C4	350	0.001184076	-	1.525045575 Hartree
75	RY(5)C4	351	0.000625763	-	1.731510042 Hartree
76	RY(6)C4	352	0.000327883	-	1.071939412 Hartree
77	RY(7)C4	353	0.000009278	-	2.263437359 Hartree
78	RY(8)C4	354	0.000003974	-	3.302114088 Hartree
79	RY(9)C4	355	0.000000374	-	1.751932036 Hartree
80	RY(10)C4	356	0.000001300	-	2.088634585 Hartree
81	RY(1)H5	357	0.001746907	-	0.558694796 Hartree
82	RY(1)Cl6	358	0.003450492	-	0.684292256 Hartree
83	RY(2)Cl6	359	0.001906727	-	0.596833522 Hartree
84	RY(3)Cl6	360	0.000701366	-	0.550910857 Hartree
85	RY(4)Cl6	361	0.000018650	-	1.027886821 Hartree
86	RY(5)Cl6	362	0.000012591	-	0.809626897 Hartree
87	RY(6)Cl6	363	0.000001445	-	0.855824858 Hartree
88	RY(7)Cl6	364	0.000001494	-	0.938099338 Hartree
89	RY(8)Cl6	365	0.000000268	-	0.689136455 Hartree
90	RY(9)Cl6	366	0.000000102	-	3.827912932 Hartree
91	RY(10)Cl6	367	0.000000180	-	0.952479646 Hartree
92	RY(1)Cl7	368	0.003450492	-	0.684292256 Hartree
93	RY(2)Cl7	369	0.001906727	-	0.596833522 Hartree
94	RY(3)Cl7	370	0.000701366	-	0.550910857 Hartree
95	RY(4)Cl7	371	0.000018650	-	1.027886821 Hartree
96	RY(5)Cl7	372	0.000012591	-	0.809626897 Hartree
97	RY(6)Cl7	373	0.000001445	-	0.855824858 Hartree
98	RY(7)Cl7	374	0.000001494	-	0.938099339 Hartree
99	RY(8)Cl7	375	0.000000268	-	0.689136455 Hartree
100	RY(9)Cl7	376	0.000000102	-	3.827912903 Hartree
101	RY(10)Cl7	377	0.000000180	-	0.952479674 Hartree
102	RY(1)H8	378	0.001746907	-	0.558694796 Hartree

ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905