WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CCl2(3)
Symmetry	C2V
Basis	6-31G(d)
UB3LYP Energy	-958.356645283 Hartree
Dipole Moment	0.3348 Debye
Server	batch (636482)
CPU time	30.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	89.3352140	2.97990198272
b	3.1141988	0.10387849050
c	3.0092957	0.10037929974

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	B2	1	α	-101.59537 Ha
2	A1	1	α	-101.59537 Ha
3	A1	1	α	-10.31825 Ha
4	B2	1	α	-9.511 Ha
5	A1	1	α	-9.51099 Ha
6	A1	1	α	-7.27529 Ha
7	B2	1	α	-7.27528 Ha
8	B2	1	α	-7.26565 Ha
9	A1	1	α	-7.26565 Ha
10	A2	1	α	-7.26555 Ha
11	B1	1	α	-7.26554 Ha
12	A1	1	α	-0.93737 Ha
13	B2	1	α	-0.87534 Ha
14	A1	1	α	-0.62203 Ha
15	B2	1	α	-0.4898 Ha
16	A1	1	α	-0.43048 Ha
17	B1	1	α	-0.43016 Ha
18	A2	1	α	-0.36174 Ha
19	B2	1	α	-0.35152 Ha
20	A1	1	α	-0.28291 Ha
21	B1	1	α	-0.21572 Ha
22	A1	0	α	-0.01237 Ha
23	B2	0	α	0.07325 Ha
24	A1	0	α	0.2816 Ha
25	B2	0	α	0.36615 Ha
26	A1	0	α	0.38549 Ha
27	B1	0	α	0.40262 Ha
28	A1	0	α	0.41296 Ha
29	B2	0	α	0.41703 Ha
30	A2	0	α	0.45408 Ha
31	B2	0	α	0.48006 Ha
32	A1	0	α	0.51977 Ha
33	B1	0	α	0.5338 Ha
34	B2	0	α	0.63007 Ha
35	A2	0	α	0.7349 Ha
36	A1	0	α	0.77633 Ha
37	A1	0	α	0.81944 Ha
38	B1	0	α	0.81965 Ha
39	A2	0	α	0.82545 Ha
40	B2	0	α	0.82868 Ha
41	B1	0	α	0.90082 Ha
42	B2	0	α	0.95358 Ha
43	A1	0	α	0.98415 Ha
44	A1	0	α	1.05805 Ha
45	B2	0	α	1.09739 Ha
46	B1	0	α	1.66101 Ha
47	A1	0	α	1.69796 Ha
48	A2	0	α	1.76392 Ha
49	B2	0	α	2.12454 Ha
50	A1	0	α	2.16261 Ha
51	A1	0	α	3.87057 Ha
52	B2	0	α	4.23072 Ha
53	A1	0	α	4.29185 Ha
54	B2	1	β	-101.59343 Ha
55	A1	1	β	-101.59343 Ha
56	A1	1	β	-10.29023 Ha
57	B2	1	β	-9.50915 Ha
58	A1	1	β	-9.50914 Ha
59	A1	1	β	-7.27277 Ha
60	B2	1	β	-7.27276 Ha
61	B2	1	β	-7.26324 Ha
62	A1	1	β	-7.26323 Ha
63	A2	1	β	-7.26234 Ha
64	B1	1	β	-7.26233 Ha
65	A1	1	β	-0.91533 Ha
66	B2	1	β	-0.86297 Ha
67	A1	1	β	-0.57518 Ha
68	B2	1	β	-0.46977 Ha
69	A1	1	β	-0.39566 Ha
70	B1	1	β	-0.39165 Ha
71	A2	1	β	-0.3466 Ha
72	B2	1	β	-0.34308 Ha
73	A1	0	β	-0.12759 Ha
74	B1	0	β	-0.05551 Ha
75	A1	0	β	0.01524 Ha
76	B2	0	β	0.10264 Ha
77	A1	0	β	0.28775 Ha
78	B2	0	β	0.36994 Ha
79	A1	0	β	0.39408 Ha
80	B1	0	β	0.41019 Ha
81	A1	0	β	0.41915 Ha
82	B2	0	β	0.43231 Ha
83	A2	0	β	0.45895 Ha
84	B2	0	β	0.48527 Ha
85	A1	0	β	0.58191 Ha
86	B1	0	β	0.60678 Ha
87	B2	0	β	0.64427 Ha
88	A2	0	β	0.75348 Ha
89	A1	0	β	0.80462 Ha
90	A1	0	β	0.83061 Ha
91	B1	0	β	0.83107 Ha
92	A2	0	β	0.83655 Ha
93	B2	0	β	0.8398 Ha
94	B1	0	β	0.92511 Ha
95	B2	0	β	0.96581 Ha
96	A1	0	β	1.01044 Ha
97	A1	0	β	1.08372 Ha
98	B2	0	β	1.11848 Ha
99	B1	0	β	1.77538 Ha
100	A1	0	β	1.79895 Ha
101	A2	0	β	1.83575 Ha
102	B2	0	β	2.17268 Ha
103	A1	0	β	2.22239 Ha
104	A1	0	β	3.91867 Ha
105	B2	0	β	4.23677 Ha
106	A1	0	β	4.31257 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.86058
2	Cl	-0.06971
3	Cl	-0.06971

Atom	Symbol	Charge
1	C	0.73817
2	Cl	0.13091
3	Cl	0.13091

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	0.999997312	-	-10.318194841 Hartree
2	C1 Val(2s)	0.776334067	-	-0.483578118 Hartree
3	C1 Ryd(3s)	0.005264617	-	0.794870672 Hartree
4	C1 Ryd(4s)	0.000011385	-	3.928894617 Hartree
5	C1 Val(2p)	0.987314737	-	-0.283312430 Hartree
6	C1 Ryd(3p)	0.000392539	-	0.532879071 Hartree
7	C1 Val(2p)	0.404991187	-	-0.153384868 Hartree
8	C1 Ryd(3p)	0.004372274	-	0.636805846 Hartree
9	C1 Val(2p)	0.677614161	-	-0.239152885 Hartree
10	C1 Ryd(3p)	0.000415020	-	0.553725718 Hartree
11	C1 Ryd(3d)	0.000655654	-	1.649551365 Hartree
12	C1 Ryd(3d)	0.000312541	-	1.611637133 Hartree
13	C1 Ryd(3d)	0.001498670	-	1.939822641 Hartree
14	C1 Ryd(3d)	0.000875882	-	1.918244978 Hartree
15	C1 Ryd(3d)	0.000526985	-	1.648707857 Hartree
16	Cl2 Cor(1s)	0.999999992	-	-101.574501896 Hartree
17	Cl2 Cor(2s)	0.999998453	-	-9.531528006 Hartree
18	Cl2 Val(3s)	0.924310293	-	-0.764378656 Hartree
19	Cl2 Ryd(4s)	0.002382466	-	0.485480328 Hartree
20	Cl2 Ryd(5s)	0.000000834	-	4.208356604 Hartree
21	Cl2 Cor(2p)	0.999999388	-	-7.265514356 Hartree
22	Cl2 Val(3p)	0.998760237	-	-0.355364525 Hartree
23	Cl2 Ryd(4p)	0.003214844	-	0.444622664 Hartree
24	Cl2 Cor(2p)	0.999995250	-	-7.272449381 Hartree
25	Cl2 Val(3p)	0.690868967	-	-0.317360391 Hartree
26	Cl2 Ryd(4p)	0.002104479	-	0.426566974 Hartree
27	Cl2 Cor(2p)	0.999998483	-	-7.268479990 Hartree
28	Cl2 Val(3p)	0.937566805	-	-0.349055479 Hartree
29	Cl2 Ryd(4p)	0.001656645	-	0.442776766 Hartree
30	Cl2 Ryd(3d)	0.002936448	-	0.865713842 Hartree
31	Cl2 Ryd(3d)	0.000751348	-	0.833936085 Hartree
32	Cl2 Ryd(3d)	0.002143260	-	0.981349158 Hartree
33	Cl2 Ryd(3d)	0.002136400	-	0.970439874 Hartree
34	Cl2 Ryd(3d)	0.000886892	-	0.873203743 Hartree
35	Cl3 Cor(1s)	0.999999992	-	-101.574501895 Hartree
36	Cl3 Cor(2s)	0.999998453	-	-9.531528007 Hartree
37	Cl3 Val(3s)	0.924310293	-	-0.764378656 Hartree
38	Cl3 Ryd(4s)	0.002382466	-	0.485480328 Hartree
39	Cl3 Ryd(5s)	0.000000834	-	4.208356604 Hartree
40	Cl3 Cor(2p)	0.999999388	-	-7.265514356 Hartree
41	Cl3 Val(3p)	0.998760237	-	-0.355364525 Hartree
42	Cl3 Ryd(4p)	0.003214844	-	0.444622664 Hartree
43	Cl3 Cor(2p)	0.999995250	-	-7.272449381 Hartree
44	Cl3 Val(3p)	0.690868967	-	-0.317360391 Hartree
45	Cl3 Ryd(4p)	0.002104479	-	0.426566974 Hartree
46	Cl3 Cor(2p)	0.999998483	-	-7.268479990 Hartree
47	Cl3 Val(3p)	0.937566805	-	-0.349055479 Hartree
48	Cl3 Ryd(4p)	0.001656645	-	0.442776766 Hartree
49	Cl3 Ryd(3d)	0.002936448	-	0.865713842 Hartree
50	Cl3 Ryd(3d)	0.000751348	-	0.833936085 Hartree
51	Cl3 Ryd(3d)	0.002143260	-	0.981349158 Hartree
52	Cl3 Ryd(3d)	0.002136400	-	0.970439874 Hartree
53	Cl3 Ryd(3d)	0.000886892	-	0.873203743 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999997312	α	-10.318194841 Hartree
2	CR(1)Cl2 s(100.00%)	0.999999992	α	-101.574501896 Hartree
3	CR(2)Cl2 s(100.00%)	0.999998453	α	-9.531528006 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	0.999999388	α	-7.265514356 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	0.999995250	α	-7.272449381 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	0.999998483	α	-7.268479990 Hartree
7	CR(1)Cl3 s(100.00%)	0.999999992	α	-101.574501895 Hartree
8	CR(2)Cl3 s(100.00%)	0.999998453	α	-9.531528007 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	0.999999388	α	-7.265514356 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	0.999995250	α	-7.272449381 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	0.999998483	α	-7.268479990 Hartree
12	LP(1)C1 s(59.07%)p0.69(40.92%)d0.00(0.01%)	0.996195122	α	-0.439075002 Hartree
13	LP(2)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.987793702	α	-0.283468358 Hartree
14	LP(1)Cl2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.999352954	α	-0.355660338 Hartree
15	LP(2)Cl2 s(74.45%)p0.34(25.54%)d0.00(0.01%)	0.998484344	α	-0.694802873 Hartree
16	LP(3)Cl2 s(8.11%)p11.33(91.86%)d0.00(0.03%)	0.975479981	α	-0.387815726 Hartree
17	LP(1)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.999352954	α	-0.355660338 Hartree
18	LP(2)Cl3 s(74.45%)p0.34(25.54%)d0.00(0.01%)	0.998484344	α	-0.694802873 Hartree
19	LP(3)Cl3 s(8.11%)p11.33(91.86%)d0.00(0.03%)	0.975479981	α	-0.387815726 Hartree
20	BD(1)C1(Cl2) 1s(20.75%)p3.81(79.03%)d0.01(0.22%)	0.434555419	α	-0.207514524 Hartree
21	BD(1)Cl2(C1) 2s(17.74%)p4.60(81.68%)d0.03(0.58%)	0.586709752	α	-0.327742514 Hartree
22	BD(1)C1(Cl3) 1s(20.75%)p3.81(79.03%)d0.01(0.22%)	0.434555419	α	-0.207514524 Hartree
23	BD(1)Cl3(C1) 3s(17.74%)p4.60(81.68%)d0.03(0.58%)	0.586709752	α	-0.327742514 Hartree
24	RY(1)C1 s(0.00%)p1.00(93.82%)d0.07(6.18%)	0.003126163	α	0.634301297 Hartree
25	RY(2)C1 s(71.33%)p0.03(2.30%)d0.37(26.37%)	0.002708920	α	0.920032682 Hartree
26	RY(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000655654	α	1.649551365 Hartree
27	RY(4)C1 s(0.00%)p1.00(6.48%)d14.42(93.52%)	0.000420389	α	1.931200614 Hartree
28	RY(5)C1 s(5.53%)p12.27(67.79%)d4.83(26.69%)	0.000341503	α	1.045283437 Hartree
29	RY(6)C1 s(0.00%)p1.00(52.51%)d0.90(47.49%)	0.000225949	α	1.014869111 Hartree
30	RY(7)C1 s(25.63%)p0.31(7.84%)d2.60(66.53%)	0.000001241	α	2.103137029 Hartree
31	RY(8)C1 s(0.00%)p1.00(47.51%)d1.10(52.49%)	0.000000166	α	1.129803020 Hartree
32	RY(9)C1 s(44.76%)p0.35(15.58%)d0.89(39.65%)	0.000000059	α	2.075341610 Hartree
33	RY(10)C1 s(52.18%)p0.14(7.20%)d0.78(40.62%)	0.000000013	α	2.689763839 Hartree
34	RY(1)Cl2 s(0.00%)p1.00(41.70%)d1.40(58.30%)	0.006300128	α	0.638617505 Hartree
35	RY(2)Cl2 s(1.12%)p42.53(47.81%)d45.42(51.06%)	0.002659817	α	0.627308408 Hartree
36	RY(3)Cl2 s(32.31%)p1.72(55.57%)d0.37(12.11%)	0.000685811	α	0.420014738 Hartree
37	RY(4)Cl2 s(4.41%)p7.55(33.31%)d14.12(62.28%)	0.000033202	α	0.840348533 Hartree
38	RY(5)Cl2 s(0.00%)p1.00(35.58%)d1.81(64.42%)	0.000009771	α	0.735954106 Hartree
39	RY(6)Cl2 s(16.74%)p0.41(6.80%)d4.57(76.46%)	0.000003887	α	1.057477229 Hartree
40	RY(7)Cl2 s(70.07%)p0.22(15.46%)d0.21(14.47%)	0.000000020	α	3.008582551 Hartree
41	RY(8)Cl2 s(0.00%)p1.00(22.72%)d3.40(77.28%)	0.000000024	α	0.769996793 Hartree
42	RY(9)Cl2 s(60.24%)p0.56(33.93%)d0.10(5.83%)	0.000000051	α	1.266476423 Hartree
43	RY(10)Cl2 s(14.80%)p0.54(8.03%)d5.21(77.17%)	0.000000175	α	1.147532153 Hartree
44	RY(1)Cl3 s(0.00%)p1.00(41.70%)d1.40(58.30%)	0.006300128	α	0.638617505 Hartree
45	RY(2)Cl3 s(1.12%)p42.53(47.81%)d45.42(51.06%)	0.002659817	α	0.627308408 Hartree
46	RY(3)Cl3 s(32.31%)p1.72(55.57%)d0.37(12.11%)	0.000685811	α	0.420014738 Hartree
47	RY(4)Cl3 s(4.41%)p7.55(33.31%)d14.12(62.28%)	0.000033202	α	0.840348532 Hartree
48	RY(5)Cl3 s(0.00%)p1.00(35.58%)d1.81(64.42%)	0.000009771	α	0.735954106 Hartree
49	RY(6)Cl3 s(16.74%)p0.41(6.80%)d4.57(76.46%)	0.000003887	α	1.057477228 Hartree
50	RY(7)Cl3 s(70.07%)p0.22(15.46%)d0.21(14.47%)	0.000000020	α	3.008582723 Hartree
51	RY(8)Cl3 s(0.00%)p1.00(22.72%)d3.40(77.28%)	0.000000024	α	0.769996793 Hartree
52	RY(9)Cl3 s(60.24%)p0.56(33.93%)d0.10(5.83%)	0.000000051	α	1.266476288 Hartree
53	RY(10)Cl3 s(14.80%)p0.54(8.03%)d5.21(77.17%)	0.000000175	α	1.147532117 Hartree
54	CR(1)C1 s(100.00%)	0.999996300	β	-10.290185477 Hartree
55	CR(1)Cl2 s(100.00%)	0.999999991	β	-101.572546184 Hartree
56	CR(2)Cl2 s(100.00%)	0.999998178	β	-9.529692102 Hartree
57	CR(3)Cl2 s(0.00%)p1.00(100.00%)	0.999998650	β	-7.262307575 Hartree
58	CR(4)Cl2 s(0.00%)p1.00(100.00%)	0.999994927	β	-7.271451214 Hartree
59	CR(5)Cl2 s(0.00%)p1.00(100.00%)	0.999997398	β	-7.264533544 Hartree
60	CR(1)Cl3 s(100.00%)	0.999999991	β	-101.572546183 Hartree
61	CR(2)Cl3 s(100.00%)	0.999998178	β	-9.529692103 Hartree
62	CR(3)Cl3 s(0.00%)p1.00(100.00%)	0.999998650	β	-7.262307575 Hartree
63	CR(4)Cl3 s(0.00%)p1.00(100.00%)	0.999994927	β	-7.271451214 Hartree
64	CR(5)Cl3 s(0.00%)p1.00(100.00%)	0.999997398	β	-7.264533544 Hartree
65	LP(1)C1 s(59.07%)p0.69(40.92%)d0.00(0.01%)	0.993708314	β	-0.705437672 Hartree
66	LP(2)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.912096698	β	-0.355602894 Hartree
67	LP(1)Cl2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.993708314	β	-0.705437672 Hartree
68	LP(2)Cl2 s(74.45%)p0.34(25.54%)d0.00(0.01%)	0.912096698	β	-0.355602894 Hartree
69	LP(3)Cl2 s(8.11%)p11.33(91.86%)d0.00(0.03%)	0.908172948	β	-0.336354403 Hartree
70	LP(1)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.181975622	β	-0.094349827 Hartree
71	LP(2)Cl3 s(74.45%)p0.34(25.54%)d0.00(0.01%)	0.908170549	β	-0.336271395 Hartree
72	LP(3)Cl3 s(8.11%)p11.33(91.86%)d0.00(0.03%)	0.450858326	β	-0.220777685 Hartree
73	BD(1)C1(Cl2) 1s(20.75%)p3.81(79.03%)d0.01(0.22%)	0.553984550	β	-0.305633313 Hartree
74	BD(1)Cl2(C1) 2s(17.74%)p4.60(81.68%)d0.03(0.58%)	0.450858326	β	-0.220777685 Hartree
75	BD(1)C1(Cl3) 1s(20.75%)p3.81(79.03%)d0.01(0.22%)	0.553984550	β	-0.305633313 Hartree
76	BD(1)Cl3(C1) 3s(17.74%)p4.60(81.68%)d0.03(0.58%)	0.172931202	β	-0.113254719 Hartree
77	RY(1)C1 s(0.00%)p1.00(93.82%)d0.07(6.18%)	0.003235037	β	0.661524289 Hartree
78	RY(2)C1 s(71.33%)p0.03(2.30%)d0.37(26.37%)	0.001206373	β	1.720398135 Hartree
79	RY(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000437296	β	0.819074423 Hartree
80	RY(4)C1 s(0.00%)p1.00(6.48%)d14.42(93.52%)	0.000322387	β	1.978230317 Hartree
81	RY(5)C1 s(5.53%)p12.27(67.79%)d4.83(26.69%)	0.000004391	β	2.070849052 Hartree
82	RY(6)C1 s(0.00%)p1.00(52.51%)d0.90(47.49%)	0.000000816	β	0.683979169 Hartree
83	RY(7)C1 s(25.63%)p0.31(7.84%)d2.60(66.53%)	0.000000892	β	1.521665857 Hartree
84	RY(8)C1 s(0.00%)p1.00(47.51%)d1.10(52.49%)	0.000000000	β	1.652147238 Hartree
85	RY(9)C1 s(44.76%)p0.35(15.58%)d0.89(39.65%)	0.000000036	β	2.643443187 Hartree
86	RY(10)C1 s(52.18%)p0.14(7.20%)d0.78(40.62%)	0.000000100	β	2.113598910 Hartree
87	RY(1)Cl2 s(0.00%)p1.00(41.70%)d1.40(58.30%)	0.000806413	β	0.507727265 Hartree
88	RY(2)Cl2 s(1.12%)p42.53(47.81%)d45.42(51.06%)	0.000239288	β	0.613147407 Hartree
89	RY(3)Cl2 s(32.31%)p1.72(55.57%)d0.37(12.11%)	0.000074518	β	0.855357792 Hartree
90	RY(4)Cl2 s(4.41%)p7.55(33.31%)d14.12(62.28%)	0.000016132	β	0.761745514 Hartree
91	RY(5)Cl2 s(0.00%)p1.00(35.58%)d1.81(64.42%)	0.000000583	β	0.721437950 Hartree
92	RY(6)Cl2 s(16.74%)p0.41(6.80%)d4.57(76.46%)	0.000000105	β	0.725605458 Hartree
93	RY(7)Cl2 s(70.07%)p0.22(15.46%)d0.21(14.47%)	0.000000002	β	0.836152500 Hartree
94	RY(8)Cl2 s(0.00%)p1.00(22.72%)d3.40(77.28%)	0.000000123	β	1.261444179 Hartree
95	RY(9)Cl2 s(60.24%)p0.56(33.93%)d0.10(5.83%)	0.000000017	β	2.372894753 Hartree
96	RY(10)Cl2 s(14.80%)p0.54(8.03%)d5.21(77.17%)	0.000000009	β	1.938144455 Hartree
97	RY(1)Cl3 s(0.00%)p1.00(41.70%)d1.40(58.30%)	0.000806413	β	0.507727265 Hartree
98	RY(2)Cl3 s(1.12%)p42.53(47.81%)d45.42(51.06%)	0.000236889	β	0.613231676 Hartree
99	RY(3)Cl3 s(32.31%)p1.72(55.57%)d0.37(12.11%)	0.000074518	β	0.855357792 Hartree
100	RY(4)Cl3 s(4.41%)p7.55(33.31%)d14.12(62.28%)	0.000016132	β	0.761745514 Hartree
101	RY(5)Cl3 s(0.00%)p1.00(35.58%)d1.81(64.42%)	0.000000009	β	1.938143326 Hartree
102	RY(6)Cl3 s(16.74%)p0.41(6.80%)d4.57(76.46%)	0.000000105	β	0.725604171 Hartree
103	RY(7)Cl3 s(70.07%)p0.22(15.46%)d0.21(14.47%)	0.000000002	β	0.836152525 Hartree
104	RY(8)Cl3 s(0.00%)p1.00(22.72%)d3.40(77.28%)	0.000000017	β	2.372895897 Hartree
105	RY(9)Cl3 s(60.24%)p0.56(33.93%)d0.10(5.83%)	0.000000583	β	0.721437930 Hartree
106	RY(10)Cl3 s(14.80%)p0.54(8.03%)d5.21(77.17%)	0.000000123	β	1.261444184 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	130	0.999997312	α	-10.318194841 Hartree
2	CR(1)Cl2	131	0.999999992	α	-101.574501896 Hartree
3	CR(2)Cl2	132	0.999998453	α	-9.531528006 Hartree
4	CR(3)Cl2	133	0.999999388	α	-7.265514356 Hartree
5	CR(4)Cl2	134	0.999995250	α	-7.272449381 Hartree
6	CR(5)Cl2	135	0.999998483	α	-7.268479990 Hartree
7	CR(1)Cl3	136	0.999999992	α	-101.574501895 Hartree
8	CR(2)Cl3	137	0.999998453	α	-9.531528007 Hartree
9	CR(3)Cl3	138	0.999999388	α	-7.265514356 Hartree
10	CR(4)Cl3	139	0.999995250	α	-7.272449381 Hartree
11	CR(5)Cl3	140	0.999998483	α	-7.268479990 Hartree
12	LP(1)C1	141	0.996195122	α	-0.439075002 Hartree
13	LP(2)C1	142	0.987793702	α	-0.283468358 Hartree
14	LP(1)Cl2	143	0.999352954	α	-0.355660338 Hartree
15	LP(2)Cl2	144	0.998484344	α	-0.694802873 Hartree
16	LP(3)Cl2	145	0.975479981	α	-0.387815726 Hartree
17	LP(1)Cl3	146	0.999352954	α	-0.355660338 Hartree
18	LP(2)Cl3	147	0.998484344	α	-0.694802873 Hartree
19	LP(3)Cl3	148	0.975479981	α	-0.387815726 Hartree
20	BD(1)C1-Cl2	149, 150	0.998074794	α	-0.674956384 Hartree
21	BD(1)C1-Cl3	151, 152	0.998074794	α	-0.674956384 Hartree
22	BD*(1)C1-Cl2		0.023190377	α	0.139699346 Hartree
23	BD*(1)C1-Cl3		0.023190377	α	0.139699346 Hartree
24	RY(1)C1	153	0.003126163	α	0.634301297 Hartree
25	RY(2)C1	154	0.002708920	α	0.920032682 Hartree
26	RY(3)C1	155	0.000655654	α	1.649551365 Hartree
27	RY(4)C1	156	0.000420389	α	1.931200614 Hartree
28	RY(5)C1	157	0.000341503	α	1.045283437 Hartree
29	RY(6)C1	158	0.000225949	α	1.014869111 Hartree
30	RY(7)C1	159	0.000001241	α	2.103137029 Hartree
31	RY(8)C1	160	0.000000166	α	1.129803020 Hartree
32	RY(9)C1	161	0.000000059	α	2.075341610 Hartree
33	RY(10)C1	162	0.000000013	α	2.689763839 Hartree
34	RY(1)Cl2	163	0.006300128	α	0.638617505 Hartree
35	RY(2)Cl2	164	0.002659817	α	0.627308408 Hartree
36	RY(3)Cl2	165	0.000685811	α	0.420014738 Hartree
37	RY(4)Cl2	166	0.000033202	α	0.840348533 Hartree
38	RY(5)Cl2	167	0.000009771	α	0.735954106 Hartree
39	RY(6)Cl2	168	0.000003887	α	1.057477229 Hartree
40	RY(7)Cl2	169	0.000000020	α	3.008582551 Hartree
41	RY(8)Cl2	170	0.000000024	α	0.769996793 Hartree
42	RY(9)Cl2	171	0.000000051	α	1.266476423 Hartree
43	RY(10)Cl2	172	0.000000175	α	1.147532153 Hartree
44	RY(1)Cl3	173	0.006300128	α	0.638617505 Hartree
45	RY(2)Cl3	174	0.002659817	α	0.627308408 Hartree
46	RY(3)Cl3	175	0.000685811	α	0.420014738 Hartree
47	RY(4)Cl3	176	0.000033202	α	0.840348532 Hartree
48	RY(5)Cl3	177	0.000009771	α	0.735954106 Hartree
49	RY(6)Cl3	178	0.000003887	α	1.057477228 Hartree
50	RY(7)Cl3	179	0.000000020	α	3.008582723 Hartree
51	RY(8)Cl3	180	0.000000024	α	0.769996793 Hartree
52	RY(9)Cl3	181	0.000000051	α	1.266476288 Hartree
53	RY(10)Cl3	182	0.000000175	α	1.147532117 Hartree
54	CR(1)C1	183	0.999996300	β	-10.290185477 Hartree
55	CR(1)Cl2	184	0.999999991	β	-101.572546184 Hartree
56	CR(2)Cl2	185	0.999998178	β	-9.529692102 Hartree
57	CR(3)Cl2	186	0.999998650	β	-7.262307575 Hartree
58	CR(4)Cl2	187	0.999994927	β	-7.271451214 Hartree
59	CR(5)Cl2	188	0.999997398	β	-7.264533544 Hartree
60	CR(1)Cl3	189	0.999999991	β	-101.572546183 Hartree
61	CR(2)Cl3	190	0.999998178	β	-9.529692103 Hartree
62	CR(3)Cl3	191	0.999998650	β	-7.262307575 Hartree
63	CR(4)Cl3	192	0.999994927	β	-7.271451214 Hartree
64	CR(5)Cl3	193	0.999997398	β	-7.264533544 Hartree
65	LP(1)C1	194	0.993708314	β	-0.705437672 Hartree
66	LP(2)C1	195	0.912096698	β	-0.355602894 Hartree
67	LP(1)Cl2	196	0.993708314	β	-0.705437672 Hartree
68	LP(2)Cl2	197	0.912096698	β	-0.355602894 Hartree
69	LP(3)Cl2	198	0.908172948	β	-0.336354403 Hartree
70	LP(1)Cl3	199	0.999763196	β	-0.371162725 Hartree
71	LP(2)Cl3	200	0.996038154	β	-0.678963677 Hartree
72	LP(3)Cl3	201	0.996038154	β	-0.678963677 Hartree
73	BD(1)C1-Cl2	202, 203	0.172931202	β	-0.113254719 Hartree
74	BD(1)C1-Cl3	204, 205	0.090382975	β	-0.059458496 Hartree
75	BD*(1)C1-Cl2		0.008804722	β	0.152552680 Hartree
76	BD*(1)C1-Cl3		0.008804722	β	0.152552680 Hartree
77	RY(1)C1	206	0.003235037	β	0.661524289 Hartree
78	RY(2)C1	207	0.001206373	β	1.720398135 Hartree
79	RY(3)C1	208	0.000437296	β	0.819074423 Hartree
80	RY(4)C1	209	0.000322387	β	1.978230317 Hartree
81	RY(5)C1	210	0.000004391	β	2.070849052 Hartree
82	RY(6)C1	211	0.000000816	β	0.683979169 Hartree
83	RY(7)C1	212	0.000000892	β	1.521665857 Hartree
84	RY(8)C1	213	0.000000000	β	1.652147238 Hartree
85	RY(9)C1	214	0.000000036	β	2.643443187 Hartree
86	RY(10)C1	215	0.000000100	β	2.113598910 Hartree
87	RY(1)Cl2	216	0.000806413	β	0.507727265 Hartree
88	RY(2)Cl2	217	0.000239288	β	0.613147407 Hartree
89	RY(3)Cl2	218	0.000074518	β	0.855357792 Hartree
90	RY(4)Cl2	219	0.000016132	β	0.761745514 Hartree
91	RY(5)Cl2	220	0.000000583	β	0.721437950 Hartree
92	RY(6)Cl2	221	0.000000105	β	0.725605458 Hartree
93	RY(7)Cl2	222	0.000000002	β	0.836152500 Hartree
94	RY(8)Cl2	223	0.000000123	β	1.261444179 Hartree
95	RY(9)Cl2	224	0.000000017	β	2.372894753 Hartree
96	RY(10)Cl2	225	0.000000009	β	1.938144455 Hartree
97	RY(1)Cl3	226	0.000806413	β	0.507727265 Hartree
98	RY(2)Cl3	227	0.000236889	β	0.613231676 Hartree
99	RY(3)Cl3	228	0.000074518	β	0.855357792 Hartree
100	RY(4)Cl3	229	0.000016132	β	0.761745514 Hartree
101	RY(5)Cl3	230	0.000000009	β	1.938143326 Hartree
102	RY(6)Cl3	231	0.000000105	β	0.725604171 Hartree
103	RY(7)Cl3	232	0.000000002	β	0.836152525 Hartree
104	RY(8)Cl3	233	0.000000017	β	2.372895897 Hartree
105	RY(9)Cl3	234	0.000000583	β	0.721437930 Hartree
106	RY(10)Cl3	235	0.000000123	β	1.261444184 Hartree

THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK