WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H2Cl2
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-997.86607169 Hartree
Dipole Moment	1.8896 Debye
Server	class (387044)
CPU time	92.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	11.6441219	0.38840609860
b	2.4417202	0.08144701892
c	2.0184585	0.06732852832

Atom	Symbol	Charge
1	C	-0.195513
2	C	-0.195513
3	Cl	0.060457
4	H	0.135055
5	Cl	0.060457
6	H	0.135055

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	B2	2	-	-101.57091
2	A1	2	-	-101.57091
3	A1	2	-	-10.25097
4	B2	2	-	-10.25005
5	B2	2	-	-9.48482
6	A1	2	-	-9.4848
7	B2	2	-	-7.24949
8	A1	2	-	-7.24949
9	A2	2	-	-7.23992
10	B1	2	-	-7.23992
11	B2	2	-	-7.23913
12	A1	2	-	-7.23913
13	A1	2	-	-0.91012
14	B2	2	-	-0.86641
15	A1	2	-	-0.75357
16	B2	2	-	-0.589
17	A1	2	-	-0.52441
18	A1	2	-	-0.47626
19	B2	2	-	-0.41801
20	B1	2	-	-0.40361
21	A2	2	-	-0.35309
22	A1	2	-	-0.33455
23	B2	2	-	-0.32364
24	B1	2	-	-0.26793
25	A2	0	-	-0.0308
26	A1	0	-	-0.01341
27	A1	0	-	0.00153
28	B2	0	-	0.01947
29	B2	0	-	0.03292
30	A1	0	-	0.04069
31	B1	0	-	0.05682
32	A1	0	-	0.07977
33	A1	0	-	0.08623
34	A2	0	-	0.08876
35	B1	0	-	0.09371
36	B2	0	-	0.10091
37	A1	0	-	0.10705
38	B2	0	-	0.12211
39	B2	0	-	0.13637
40	A2	0	-	0.13941
41	A1	0	-	0.14668
42	B2	0	-	0.1689
43	A1	0	-	0.18627
44	B2	0	-	0.23065
45	B2	0	-	0.238
46	B2	0	-	0.28979
47	A1	0	-	0.33841
48	B1	0	-	0.37782
49	A1	0	-	0.38969
50	A1	0	-	0.40928
51	B1	0	-	0.40947
52	B2	0	-	0.42356
53	A1	0	-	0.43461
54	A2	0	-	0.43515
55	B2	0	-	0.44536
56	B1	0	-	0.4478
57	A2	0	-	0.45635
58	A1	0	-	0.47367
59	A1	0	-	0.51151
60	A2	0	-	0.51315
61	B1	0	-	0.51733
62	B2	0	-	0.52853
63	B2	0	-	0.55178
64	A2	0	-	0.60367
65	B2	0	-	0.63568
66	A1	0	-	0.64769
67	B1	0	-	0.68732
68	B2	0	-	0.70075
69	A1	0	-	0.73528
70	A1	0	-	0.76417
71	B2	0	-	0.77637
72	B2	0	-	0.79837
73	A1	0	-	0.8634
74	B1	0	-	0.89027
75	B2	0	-	0.92759
76	A2	0	-	1.02722
77	A1	0	-	1.12636
78	B2	0	-	1.14093
79	A1	0	-	1.18106
80	A2	0	-	1.20972
81	A1	0	-	1.28801
82	B2	0	-	1.36968
83	B2	0	-	1.4062
84	B2	0	-	1.48009
85	B1	0	-	1.66531
86	A2	0	-	1.89114
87	A1	0	-	1.93035
88	B2	0	-	2.17028
89	A1	0	-	2.1716
90	B1	0	-	2.22443
91	A2	0	-	2.28955
92	A1	0	-	2.31196
93	B2	0	-	2.32591
94	B1	0	-	2.33747
95	A1	0	-	2.34373
96	A2	0	-	2.37013
97	A1	0	-	2.37191
98	B2	0	-	2.39663
99	B1	0	-	2.45099
100	B2	0	-	2.50275
101	A1	0	-	2.5066
102	A2	0	-	2.50716
103	A1	0	-	2.54855
104	B2	0	-	2.56164
105	B2	0	-	2.64138
106	B1	0	-	2.67344
107	A1	0	-	2.78724
108	B2	0	-	2.82134
109	A2	0	-	2.84095
110	B2	0	-	2.95106
111	A1	0	-	3.0033
112	B1	0	-	3.05122
113	B1	0	-	3.21549
114	A1	0	-	3.21841
115	A1	0	-	3.33576
116	B2	0	-	3.3409
117	A2	0	-	3.39883
118	A1	0	-	3.44291
119	B2	0	-	3.58459
120	A2	0	-	3.62232
121	B2	0	-	3.69582
122	A1	0	-	3.79869
123	B2	0	-	4.02746
124	B2	0	-	4.70911
125	A1	0	-	9.74045
126	B2	0	-	9.83465
127	A1	0	-	23.53864
128	B2	0	-	24.03645
129	B1	0	-	25.77577
130	A2	0	-	25.88708
131	A1	0	-	25.97898
132	B2	0	-	26.03544
133	A1	0	-	26.85695
134	B2	0	-	27.36091
135	A1	0	-	215.732
136	B2	0	-	215.83093
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.24582
2	C	-0.24582
3	Cl	0.02493
4	H	0.22088
5	Cl	0.02493
6	H	0.22088

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.998601463	-	-10.123742195
2	C1 Val(2S)	1.025401841	-	-0.292280674
3	C1 Ryd(4S)	0.002689356	-	0.648109721
4	C1 Ryd(3S)	0.000121483	-	0.636426968
5	C1 Ryd(5S)	0.000003883	-	22.791853259
6	C1 Val(2p)	1.077763855	-	-0.173332746
7	C1 Ryd(3p)	0.001794538	-	0.452181684
8	C1 Ryd(4p)	0.000261338	-	0.539698766
9	C1 Ryd(5p)	0.000045294	-	2.420073421
10	C1 Val(2p)	1.092373948	-	-0.153229375
11	C1 Ryd(3p)	0.006866986	-	0.520132431
12	C1 Ryd(4p)	0.000270792	-	0.796727599
13	C1 Ryd(5p)	0.000399535	-	2.942969131
14	C1 Val(2p)	1.023294539	-	-0.147447755
15	C1 Ryd(3p)	0.004232304	-	0.700320505
16	C1 Ryd(4p)	0.000645177	-	0.806650917
17	C1 Ryd(5p)	0.000189059	-	2.577683349
18	C1 Ryd(3d)	0.000873870	-	1.113736215
19	C1 Ryd(4d)	0.000237326	-	3.089043607
20	C1 Ryd(3d)	0.001601582	-	0.875936281
21	C1 Ryd(4d)	0.000054815	-	3.053971397
22	C1 Ryd(3d)	0.002401106	-	1.432472453
23	C1 Ryd(4d)	0.000332484	-	3.378807652
24	C1 Ryd(3d)	0.002212418	-	1.544580315
25	C1 Ryd(4d)	0.000196985	-	3.317681685
26	C1 Ryd(3d)	0.002713448	-	1.349106013
27	C1 Ryd(4d)	0.000236005	-	3.315630841
28	C2 Cor(1S)	1.998601463	-	-10.123742195
29	C2 Val(2S)	1.025401841	-	-0.292280674
30	C2 Ryd(4S)	0.002689356	-	0.648109721
31	C2 Ryd(3S)	0.000121483	-	0.636426971
32	C2 Ryd(5S)	0.000003883	-	22.791853256
33	C2 Val(2p)	1.077763855	-	-0.173332746
34	C2 Ryd(3p)	0.001794538	-	0.452181684
35	C2 Ryd(4p)	0.000261338	-	0.539698766
36	C2 Ryd(5p)	0.000045294	-	2.420073420
37	C2 Val(2p)	1.092373948	-	-0.153229375
38	C2 Ryd(3p)	0.006866986	-	0.520132431
39	C2 Ryd(4p)	0.000270792	-	0.796727600
40	C2 Ryd(5p)	0.000399535	-	2.942969130
41	C2 Val(2p)	1.023294539	-	-0.147447755
42	C2 Ryd(3p)	0.004232304	-	0.700320505
43	C2 Ryd(4p)	0.000645177	-	0.806650918
44	C2 Ryd(5p)	0.000189059	-	2.577683348
45	C2 Ryd(3d)	0.000873870	-	1.113736215
46	C2 Ryd(4d)	0.000237326	-	3.089043607
47	C2 Ryd(3d)	0.001601582	-	0.875936281
48	C2 Ryd(4d)	0.000054815	-	3.053971397
49	C2 Ryd(3d)	0.002401106	-	1.432472453
50	C2 Ryd(4d)	0.000332484	-	3.378807652
51	C2 Ryd(3d)	0.002212418	-	1.544580315
52	C2 Ryd(4d)	0.000196985	-	3.317681685
53	C2 Ryd(3d)	0.002713448	-	1.349106013
54	C2 Ryd(4d)	0.000236005	-	3.315630841
55	Cl3 Cor(1S)	1.999999925	-	-100.292854465
56	Cl3 Cor(2S)	1.999719672	-	-10.468500421
57	Cl3 Val(3S)	1.839326778	-	-0.994105628
58	Cl3 Ryd(4S)	0.004851627	-	0.560149042
59	Cl3 Ryd(5S)	0.000169043	-	1.223204768
60	Cl3 Ryd(6S)	0.000001136	-	16.853285046
61	Cl3 Ryd(7S)	0.000000002	-	207.953938663
62	Cl3 Cor(2p)	1.999993068	-	-7.235181193
63	Cl3 Val(3p)	1.910467577	-	-0.332846869
64	Cl3 Ryd(4p)	0.002800901	-	0.399147037
65	Cl3 Ryd(5p)	0.000093838	-	0.995896610
66	Cl3 Ryd(6p)	0.000021505	-	1.913159437
67	Cl3 Ryd(7p)	0.000000309	-	25.325687390
68	Cl3 Cor(2p)	1.999968310	-	-7.237314107
69	Cl3 Val(3p)	1.720521832	-	-0.318283030
70	Cl3 Ryd(4p)	0.002886100	-	0.418089128
71	Cl3 Ryd(5p)	0.000088654	-	1.143738936
72	Cl3 Ryd(6p)	0.000010533	-	2.226709431
73	Cl3 Ryd(7p)	0.000001171	-	25.429254080
74	Cl3 Cor(2p)	1.999944471	-	-7.239874928
75	Cl3 Val(3p)	1.480657785	-	-0.300959930
76	Cl3 Ryd(4p)	0.003282405	-	0.408932399
77	Cl3 Ryd(5p)	0.000232704	-	1.099086462
78	Cl3 Ryd(6p)	0.000052738	-	2.385713704
79	Cl3 Ryd(7p)	0.000001215	-	25.394272167
80	Cl3 Ryd(3d)	0.001312045	-	0.746433477
81	Cl3 Ryd(4d)	0.000027014	-	2.231748098
82	Cl3 Ryd(3d)	0.002366862	-	0.802004591
83	Cl3 Ryd(4d)	0.000032294	-	2.310686649
84	Cl3 Ryd(3d)	0.003261635	-	1.328086544
85	Cl3 Ryd(4d)	0.000068259	-	2.666202967
86	Cl3 Ryd(3d)	0.000771779	-	0.843939453
87	Cl3 Ryd(4d)	0.000022884	-	2.317206194
88	Cl3 Ryd(3d)	0.002074290	-	1.131682007
89	Cl3 Ryd(4d)	0.000038205	-	2.550561766
90	H4 Val(1S)	0.777238962	-	0.006553962
91	H4 Ryd(2S)	0.000860597	-	0.691155185
92	H4 Ryd(3S)	0.000167057	-	2.106984818
93	H4 Ryd(2p)	0.000251971	-	1.781948633
94	H4 Ryd(2p)	0.000226480	-	2.385865363
95	H4 Ryd(2p)	0.000370941	-	2.675626025
96	Cl5 Cor(1S)	1.999999925	-	-100.292854465
97	Cl5 Cor(2S)	1.999719672	-	-10.468500421
98	Cl5 Val(3S)	1.839326778	-	-0.994105628
99	Cl5 Ryd(4S)	0.004851627	-	0.560149042
100	Cl5 Ryd(5S)	0.000169043	-	1.223204768
101	Cl5 Ryd(6S)	0.000001136	-	16.853285006
102	Cl5 Ryd(7S)	0.000000002	-	207.953938702
103	Cl5 Cor(2p)	1.999993068	-	-7.235181193
104	Cl5 Val(3p)	1.910467577	-	-0.332846869
105	Cl5 Ryd(4p)	0.002800901	-	0.399147037
106	Cl5 Ryd(5p)	0.000093838	-	0.995896609
107	Cl5 Ryd(6p)	0.000021505	-	1.913159437
108	Cl5 Ryd(7p)	0.000000309	-	25.325687390
109	Cl5 Cor(2p)	1.999968310	-	-7.237314107
110	Cl5 Val(3p)	1.720521832	-	-0.318283030
111	Cl5 Ryd(4p)	0.002886100	-	0.418089128
112	Cl5 Ryd(5p)	0.000088654	-	1.143738936
113	Cl5 Ryd(6p)	0.000010533	-	2.226709431
114	Cl5 Ryd(7p)	0.000001171	-	25.429254080
115	Cl5 Cor(2p)	1.999944471	-	-7.239874928
116	Cl5 Val(3p)	1.480657785	-	-0.300959930
117	Cl5 Ryd(4p)	0.003282405	-	0.408932399
118	Cl5 Ryd(5p)	0.000232704	-	1.099086462
119	Cl5 Ryd(6p)	0.000052738	-	2.385713705
120	Cl5 Ryd(7p)	0.000001215	-	25.394272166
121	Cl5 Ryd(3d)	0.001312045	-	0.746433477
122	Cl5 Ryd(4d)	0.000027014	-	2.231748098
123	Cl5 Ryd(3d)	0.002366862	-	0.802004591
124	Cl5 Ryd(4d)	0.000032294	-	2.310686649
125	Cl5 Ryd(3d)	0.003261635	-	1.328086544
126	Cl5 Ryd(4d)	0.000068259	-	2.666202967
127	Cl5 Ryd(3d)	0.000771779	-	0.843939453
128	Cl5 Ryd(4d)	0.000022884	-	2.317206194
129	Cl5 Ryd(3d)	0.002074290	-	1.131682007
130	Cl5 Ryd(4d)	0.000038205	-	2.550561766
131	H6 Val(1S)	0.777238962	-	0.006553962
132	H6 Ryd(2S)	0.000860597	-	0.691155185
133	H6 Ryd(3S)	0.000167057	-	2.106984818
134	H6 Ryd(2p)	0.000251971	-	1.781948633
135	H6 Ryd(2p)	0.000226480	-	2.385865363
136	H6 Ryd(2p)	0.000370941	-	2.675626025

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(42.82%)p1.33(57.04%)d0.00(0.14%)	1.010816907	-	-0.112811341
2	BD(1)C2(C1) 2s(42.82%)p1.33(57.04%)d0.00(0.14%)	1.010816907	-	-0.112811341
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.079603108	-	-0.174307332
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.079603108	-	-0.174307332
5	BD(1)C1(Cl5) 1s(25.08%)p2.97(74.49%)d0.02(0.43%)	0.922553610	-	-0.266432802
6	BD(1)Cl5(C1) 5s(17.47%)p4.70(82.14%)d0.02(0.39%)	1.091451715	-	-0.330056039
7	BD(1)C1(H6) 1s(31.99%)p2.12(67.95%)d0.00(0.06%)	1.217819876	-	-0.192985261
8	BD(1)H6(C1) 6s(99.96%)p0.00(0.04%)	0.777538423	-	0.010207699
9	BD(1)C2(Cl3) 2s(25.08%)p2.97(74.49%)d0.02(0.43%)	0.922553610	-	-0.266432802
10	BD(1)Cl3(C2) 3s(17.47%)p4.70(82.14%)d0.02(0.39%)	1.091451715	-	-0.330056039
11	BD(1)C2(H4) 2s(31.99%)p2.12(67.95%)d0.00(0.06%)	1.217819876	-	-0.192985261
12	BD(1)H4(C2) 4s(99.96%)p0.00(0.04%)	0.777538423	-	0.010207699
13	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998599103	-	-10.124141325
14	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998599103	-	-10.124141325
15	CR(1)Cl3 s(100.00%)	1.999999925	-	-100.292860274
16	CR(2)Cl3 s(100.00%)p0.00(0.00%)	1.999718866	-	-10.469052729
17	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999992945	-	-7.235136706
18	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999968299	-	-7.237300543
19	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999944392	-	-7.239864134
20	CR(1)Cl5 s(100.00%)	1.999999925	-	-100.292860274
21	CR(2)Cl5 s(100.00%)p0.00(0.00%)	1.999718866	-	-10.469052729
22	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999992945	-	-7.235136706
23	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999968299	-	-7.237300543
24	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999944392	-	-7.239864134
25	LP(1)Cl3 s(82.75%)p0.21(17.24%)d0.00(0.01%)	1.994435087	-	-0.927608088
26	LP(2)Cl3 s(0.08%)p99.99(99.90%)d0.18(0.01%)	1.967717087	-	-0.333989702
27	LP(3)Cl3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.911519834	-	-0.333033241
28	LP(1)Cl5 s(82.75%)p0.21(17.24%)d0.00(0.01%)	1.994435087	-	-0.927608088
29	LP(2)Cl5 s(0.08%)p99.99(99.90%)d0.18(0.01%)	1.967717087	-	-0.333989702
30	LP(3)Cl5 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.911519834	-	-0.333033241
31	RY*(1)C1 s(9.57%)p7.97(76.27%)d1.48(14.16%)	0.006727714	-	0.640838982
32	RY*(2)C1 s(0.39%)p99.99(95.90%)d9.42(3.70%)	0.004380256	-	0.840848604
33	RY*(3)C1 s(0.00%)p1.00(13.26%)d6.54(86.74%)	0.002495210	-	0.930715302
34	RY*(4)C1 s(18.31%)p1.30(23.79%)d3.16(57.89%)	0.001290090	-	1.306009311
35	RY*(5)C1 s(47.74%)p0.35(16.67%)d0.75(35.59%)	0.000588769	-	1.703414751
36	RY*(6)C1 s(0.00%)p1.00(85.21%)d0.17(14.79%)	0.000533558	-	0.496322685
37	RY*(7)C1 s(20.18%)p1.20(24.15%)d2.76(55.68%)	0.000211600	-	1.114172495
38	RY*(8)C1 s(1.25%)p73.31(91.73%)d5.61(7.02%)	0.000082742	-	0.554869843
39	RY*(9)C1 s(34.21%)p0.58(19.70%)d1.35(46.09%)	0.000078790	-	1.284236042
40	RY*(10)C1 s(23.04%)p1.07(24.58%)d2.27(52.39%)	0.000031475	-	1.173396729
41	RY*(11)C1 s(10.51%)p5.90(61.99%)d2.62(27.50%)	0.000000052	-	0.929015326
42	RY*(12)C1 s(12.50%)p6.66(83.26%)d0.34(4.24%)	0.000000424	-	2.279881345
43	RY*(13)C1 s(0.00%)p1.00(91.94%)d0.09(8.06%)	0.000000154	-	2.293816233
44	RY*(14)C1 s(0.00%)p1.00(1.06%)d93.57(98.94%)	0.000000003	-	3.022415060
45	RY*(15)C1 s(99.70%)p0.00(0.11%)d0.00(0.20%)	0.000000138	-	22.621255325
46	RY*(16)C1 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000001	-	3.150257072
47	RY*(17)C1 s(0.00%)p1.00(11.42%)d7.76(88.58%)	0.000000002	-	1.133465138
48	RY*(18)C1 s(6.18%)p1.14(7.07%)d14.03(86.75%)	0.000000622	-	3.105722631
49	RY*(19)C1 s(11.29%)p6.32(71.37%)d1.54(17.34%)	0.000000158	-	2.389554675
50	RY*(20)C1 s(2.61%)p0.98(2.57%)d36.31(94.82%)	0.000000479	-	3.353688276
51	RY*(21)C1 s(0.00%)p1.00(97.14%)d0.03(2.86%)	0.000000581	-	0.518624467
52	RY*(22)C1 s(2.65%)p0.52(1.37%)d36.27(95.99%)	0.000000009	-	3.441919233
53	RY*(1)C2 s(9.57%)p7.97(76.27%)d1.48(14.16%)	0.006727714	-	0.640838982
54	RY*(2)C2 s(0.39%)p99.99(95.90%)d9.42(3.70%)	0.004380256	-	0.840848604
55	RY*(3)C2 s(0.00%)p1.00(13.26%)d6.54(86.74%)	0.002495210	-	0.930715302
56	RY*(4)C2 s(18.31%)p1.30(23.79%)d3.16(57.89%)	0.001290090	-	1.306009311
57	RY*(5)C2 s(47.74%)p0.35(16.67%)d0.75(35.59%)	0.000588769	-	1.703414751
58	RY*(6)C2 s(0.00%)p1.00(85.21%)d0.17(14.79%)	0.000533558	-	0.496322685
59	RY*(7)C2 s(20.18%)p1.20(24.15%)d2.76(55.68%)	0.000211600	-	1.114172494
60	RY*(8)C2 s(1.25%)p73.31(91.73%)d5.61(7.02%)	0.000082742	-	0.554869841
61	RY*(9)C2 s(34.21%)p0.58(19.70%)d1.35(46.09%)	0.000078790	-	1.284236046
62	RY*(10)C2 s(23.04%)p1.07(24.58%)d2.27(52.39%)	0.000031475	-	1.173396732
63	RY*(11)C2 s(10.51%)p5.90(61.99%)d2.62(27.50%)	0.000000052	-	0.929015323
64	RY*(12)C2 s(12.50%)p6.66(83.26%)d0.34(4.24%)	0.000000424	-	2.279881344
65	RY*(13)C2 s(0.00%)p1.00(91.94%)d0.09(8.06%)	0.000000154	-	2.293816232
66	RY*(14)C2 s(0.00%)p1.00(1.06%)d93.57(98.94%)	0.000000003	-	3.022415060
67	RY*(15)C2 s(99.70%)p0.00(0.11%)d0.00(0.20%)	0.000000138	-	22.621255323
68	RY*(16)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000001	-	3.150257072
69	RY*(17)C2 s(0.00%)p1.00(11.42%)d7.76(88.58%)	0.000000002	-	1.133465138
70	RY*(18)C2 s(6.18%)p1.14(7.07%)d14.03(86.75%)	0.000000622	-	3.105722629
71	RY*(19)C2 s(11.29%)p6.32(71.37%)d1.54(17.34%)	0.000000158	-	2.389554678
72	RY*(20)C2 s(2.61%)p0.98(2.57%)d36.31(94.82%)	0.000000479	-	3.353688277
73	RY*(21)C2 s(0.00%)p1.00(97.14%)d0.03(2.86%)	0.000000581	-	0.518624468
74	RY*(22)C2 s(2.65%)p0.52(1.37%)d36.27(95.99%)	0.000000009	-	3.441919233
75	RY*(1)Cl3 s(0.00%)p1.00(41.23%)d1.43(58.77%)	0.005501081	-	0.576682904
76	RY*(2)Cl3 s(14.38%)p3.31(47.59%)d2.65(38.03%)	0.003189128	-	0.553157059
77	RY*(3)Cl3 s(21.41%)p1.90(40.59%)d1.78(38.00%)	0.000812141	-	0.760344524
78	RY*(4)Cl3 s(52.79%)p0.57(30.18%)d0.32(17.03%)	0.000548149	-	0.678100967
79	RY*(5)Cl3 s(0.00%)p1.00(56.66%)d0.77(43.34%)	0.000100992	-	0.435490040
80	RY*(6)Cl3 s(8.14%)p6.42(52.22%)d4.87(39.65%)	0.000098038	-	1.004897061
81	RY*(7)Cl3 s(9.31%)p5.47(50.98%)d4.26(39.71%)	0.000043468	-	1.349050387
82	RY*(8)Cl3 s(1.53%)p31.35(48.03%)d32.93(50.44%)	0.000017246	-	1.051956082
83	RY*(9)Cl3 s(96.82%)p0.02(1.60%)d0.02(1.58%)	0.000000034	-	16.185681087
84	RY*(10)Cl3 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	207.994959063
85	RY*(11)Cl3 s(0.13%)p99.99(95.98%)d29.97(3.89%)	0.000000959	-	2.422502744
86	RY*(12)Cl3 s(0.04%)p99.99(99.87%)d2.20(0.09%)	0.000000032	-	25.539272740
87	RY*(13)Cl3 s(85.08%)p0.09(7.83%)d0.08(7.08%)	0.000000588	-	1.572422866
88	RY*(14)Cl3 s(1.12%)p71.25(80.07%)d16.74(18.81%)	0.000004314	-	1.006870017
89	RY*(15)Cl3 s(2.02%)p43.29(87.26%)d5.32(10.72%)	0.000000448	-	2.230795323
90	RY*(16)Cl3 s(0.24%)p99.99(99.25%)d2.11(0.51%)	0.000000049	-	25.226130974
91	RY*(17)Cl3 s(0.00%)p1.00(77.14%)d0.30(22.86%)	0.000000002	-	0.938937737
92	RY*(18)Cl3 s(0.00%)p1.00(3.21%)d30.19(96.79%)	0.000000091	-	2.312072567
93	RY*(19)Cl3 s(0.00%)p1.00(23.03%)d3.34(76.97%)	0.000000118	-	0.645894420
94	RY*(20)Cl3 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000344	-	2.322426195
95	RY*(21)Cl3 s(0.00%)p1.00(98.65%)d0.01(1.35%)	0.000000004	-	2.166266703
96	RY*(22)Cl3 s(0.59%)p10.09(5.98%)d99.99(93.43%)	0.000000135	-	2.544075615
97	RY*(23)Cl3 s(5.20%)p7.31(37.99%)d10.93(56.81%)	0.000001381	-	1.074402928
98	RY*(24)Cl3 s(0.35%)p14.91(5.22%)d99.99(94.43%)	0.000000229	-	2.361287388
99	RY*(25)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	25.327134609
100	RY*(26)Cl3 s(0.54%)p18.82(10.08%)d99.99(89.38%)	0.000001443	-	2.356984929
101	RY*(1)H4 s(91.00%)p0.10(9.00%)	0.000943585	-	0.982308186
102	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000251971	-	1.781948633
103	RY*(3)H4 s(46.92%)p1.13(53.08%)	0.000229382	-	2.212244432
104	RY*(4)H4 s(55.26%)p0.81(44.74%)	0.000126734	-	2.094133119
105	RY*(5)H4 s(6.86%)p13.58(93.14%)	0.000025913	-	2.567291917
106	RY*(1)Cl5 s(0.00%)p1.00(41.23%)d1.43(58.77%)	0.005501081	-	0.576682904
107	RY*(2)Cl5 s(14.38%)p3.31(47.59%)d2.65(38.03%)	0.003189128	-	0.553157059
108	RY*(3)Cl5 s(21.41%)p1.90(40.59%)d1.78(38.00%)	0.000812141	-	0.760344524
109	RY*(4)Cl5 s(52.79%)p0.57(30.18%)d0.32(17.03%)	0.000548149	-	0.678100967
110	RY*(5)Cl5 s(0.00%)p1.00(56.66%)d0.77(43.34%)	0.000100992	-	0.435490040
111	RY*(6)Cl5 s(8.14%)p6.42(52.22%)d4.87(39.65%)	0.000098038	-	1.004897061
112	RY*(7)Cl5 s(9.31%)p5.47(50.98%)d4.26(39.71%)	0.000043468	-	1.349050387
113	RY*(8)Cl5 s(1.53%)p31.35(48.03%)d32.93(50.44%)	0.000017246	-	1.051956062
114	RY*(9)Cl5 s(96.82%)p0.02(1.60%)d0.02(1.58%)	0.000000034	-	16.185681050
115	RY*(10)Cl5 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	207.994959103
116	RY*(11)Cl5 s(0.13%)p99.99(95.98%)d29.97(3.89%)	0.000000959	-	2.422502746
117	RY*(12)Cl5 s(0.04%)p99.99(99.87%)d2.20(0.09%)	0.000000032	-	25.539272740
118	RY*(13)Cl5 s(85.08%)p0.09(7.83%)d0.08(7.08%)	0.000000588	-	1.572422873
119	RY*(14)Cl5 s(1.12%)p71.25(80.07%)d16.74(18.81%)	0.000004314	-	1.006870017
120	RY*(15)Cl5 s(2.02%)p43.29(87.26%)d5.32(10.72%)	0.000000448	-	2.230795325
121	RY*(16)Cl5 s(0.24%)p99.99(99.25%)d2.11(0.51%)	0.000000049	-	25.226130977
122	RY*(17)Cl5 s(0.00%)p1.00(77.14%)d0.30(22.86%)	0.000000002	-	0.938937737
123	RY*(18)Cl5 s(0.00%)p1.00(3.21%)d30.19(96.79%)	0.000000091	-	2.312072567
124	RY*(19)Cl5 s(0.00%)p1.00(23.03%)d3.34(76.97%)	0.000000118	-	0.645894420
125	RY*(20)Cl5 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000344	-	2.322426195
126	RY*(21)Cl5 s(0.00%)p1.00(98.65%)d0.01(1.35%)	0.000000004	-	2.166266703
127	RY*(22)Cl5 s(0.59%)p10.09(5.98%)d99.99(93.43%)	0.000000135	-	2.544075617
128	RY*(23)Cl5 s(5.20%)p7.31(37.99%)d10.93(56.81%)	0.000001381	-	1.074402929
129	RY*(24)Cl5 s(0.35%)p14.91(5.22%)d99.99(94.43%)	0.000000229	-	2.361287389
130	RY*(25)Cl5 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	25.327134608
131	RY*(26)Cl5 s(0.54%)p18.82(10.08%)d99.99(89.38%)	0.000001443	-	2.356984929
132	RY*(1)H6 s(91.00%)p0.10(9.00%)	0.000943585	-	0.982308186
133	RY*(2)H6 s(0.00%)p1.00(100.00%)	0.000251971	-	1.781948633
134	RY*(3)H6 s(46.92%)p1.13(53.08%)	0.000229382	-	2.212244432
135	RY*(4)H6 s(55.26%)p0.81(44.74%)	0.000126734	-	2.094133119
136	RY*(5)H6 s(6.86%)p13.58(93.14%)	0.000025913	-	2.567291917

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1796, 1797	1.994780302	-	-0.827739385
2	BD(2)C1-C2	1798, 1799	1.989556097	-	-0.331481766
3	BD(1)C1-Cl5	1800, 1801	1.990280538	-	-0.738321024
4	BD(1)C1-H6	1802, 1803	1.970734839	-	-0.569939550
5	BD(1)C2-Cl3	1804, 1805	1.990280538	-	-0.738321024
6	BD(1)C2-H4	1806, 1807	1.970734839	-	-0.569939550
7	CR(1)C1	1808	1.998599103	-	-10.124141325
8	CR(1)C2	1809	1.998599103	-	-10.124141325
9	CR(1)Cl3	1810	1.999999925	-	-100.292860274
10	CR(2)Cl3	1811	1.999718866	-	-10.469052729
11	CR(3)Cl3	1812	1.999992944	-	-7.235136702
12	CR(4)Cl3	1813	1.999968299	-	-7.237300543
13	CR(5)Cl3	1814	1.999944392	-	-7.239864134
14	CR(1)Cl5	1815	1.999999925	-	-100.292860274
15	CR(2)Cl5	1816	1.999718866	-	-10.469052729
16	CR(3)Cl5	1817	1.999992945	-	-7.235136706
17	CR(4)Cl5	1818	1.999968299	-	-7.237300543
18	CR(5)Cl5	1819	1.999944392	-	-7.239864134
19	LP(1)Cl3	1820	1.994435087	-	-0.927608088
20	LP(2)Cl3	1821	1.967717087	-	-0.333989702
21	LP(3)Cl3	1822	1.911519833	-	-0.333033241
22	LP(1)Cl5	1823	1.994435087	-	-0.927608088
23	LP(2)Cl5	1824	1.967717087	-	-0.333989702
24	LP(3)Cl5	1825	1.911519834	-	-0.333033241
25	RY*(1)C1	1826	0.006727714	-	0.640838982
26	RY*(2)C1	1827	0.004380256	-	0.840848604
27	RY*(3)C1	1828	0.002495210	-	0.930715302
28	RY*(4)C1	1829	0.001290090	-	1.306009311
29	RY*(5)C1	1830	0.000588769	-	1.703414751
30	RY*(6)C1	1831	0.000533558	-	0.496322685
31	RY*(7)C1	1832	0.000211600	-	1.114172495
32	RY*(8)C1	1833	0.000082742	-	0.554869843
33	RY*(9)C1	1834	0.000078790	-	1.284236042
34	RY*(10)C1	1835	0.000031475	-	1.173396729
35	RY*(11)C1	1836	0.000000052	-	0.929015326
36	RY*(12)C1	1837	0.000000424	-	2.279881345
37	RY*(13)C1	1838	0.000000154	-	2.293816233
38	RY*(14)C1	1839	0.000000003	-	3.022415060
39	RY*(15)C1	1840	0.000000138	-	22.621255325
40	RY*(16)C1	1841	0.000000001	-	3.150257072
41	RY*(17)C1	1842	0.000000002	-	1.133465138
42	RY*(18)C1	1843	0.000000622	-	3.105722631
43	RY*(19)C1	1844	0.000000158	-	2.389554675
44	RY*(20)C1	1845	0.000000479	-	3.353688276
45	RY*(21)C1	1846	0.000000581	-	0.518624467
46	RY*(22)C1	1847	0.000000009	-	3.441919233
47	RY*(1)C2	1848	0.006727714	-	0.640838982
48	RY*(2)C2	1849	0.004380256	-	0.840848604
49	RY*(3)C2	1850	0.002495210	-	0.930715302
50	RY*(4)C2	1851	0.001290090	-	1.306009311
51	RY*(5)C2	1852	0.000588769	-	1.703414751
52	RY*(6)C2	1853	0.000533558	-	0.496322685
53	RY*(7)C2	1854	0.000211600	-	1.114172494
54	RY*(8)C2	1855	0.000082742	-	0.554869841
55	RY*(9)C2	1856	0.000078790	-	1.284236046
56	RY*(10)C2	1857	0.000031475	-	1.173396732
57	RY*(11)C2	1858	0.000000052	-	0.929015323
58	RY*(12)C2	1859	0.000000424	-	2.279881344
59	RY*(13)C2	1860	0.000000154	-	2.293816232
60	RY*(14)C2	1861	0.000000003	-	3.022415060
61	RY*(15)C2	1862	0.000000138	-	22.621255323
62	RY*(16)C2	1863	0.000000001	-	3.150257072
63	RY*(17)C2	1864	0.000000002	-	1.133465138
64	RY*(18)C2	1865	0.000000622	-	3.105722629
65	RY*(19)C2	1866	0.000000158	-	2.389554678
66	RY*(20)C2	1867	0.000000479	-	3.353688277
67	RY*(21)C2	1868	0.000000581	-	0.518624468
68	RY*(22)C2	1869	0.000000009	-	3.441919233
69	RY*(1)Cl3	1870	0.005501081	-	0.576682904
70	RY*(2)Cl3	1871	0.003189128	-	0.553157059
71	RY*(3)Cl3	1872	0.000812141	-	0.760344524
72	RY*(4)Cl3	1873	0.000548149	-	0.678100967
73	RY*(5)Cl3	1874	0.000100992	-	0.435490040
74	RY*(6)Cl3	1875	0.000098038	-	1.004897061
75	RY*(7)Cl3	1876	0.000043468	-	1.349050387
76	RY*(8)Cl3	1877	0.000017246	-	1.051956082
77	RY*(9)Cl3	1878	0.000000034	-	16.185681087
78	RY*(10)Cl3	1879	0.000000000	-	207.994959063
79	RY*(11)Cl3	1880	0.000000959	-	2.422502744
80	RY*(12)Cl3	1881	0.000000032	-	25.539272740
81	RY*(13)Cl3	1882	0.000000588	-	1.572422866
82	RY*(14)Cl3	1883	0.000004314	-	1.006870017
83	RY*(15)Cl3	1884	0.000000448	-	2.230795323
84	RY*(16)Cl3	1885	0.000000049	-	25.226130974
85	RY*(17)Cl3	1886	0.000000002	-	0.938937737
86	RY*(18)Cl3	1887	0.000000091	-	2.312072567
87	RY*(19)Cl3	1888	0.000000118	-	0.645894420
88	RY*(20)Cl3	1889	0.000000344	-	2.322426195
89	RY*(21)Cl3	1890	0.000000004	-	2.166266703
90	RY*(22)Cl3	1891	0.000000135	-	2.544075615
91	RY*(23)Cl3	1892	0.000001381	-	1.074402928
92	RY*(24)Cl3	1893	0.000000229	-	2.361287388
93	RY*(25)Cl3	1894	0.000000000	-	25.327134609
94	RY*(26)Cl3	1895	0.000001443	-	2.356984929
95	RY*(1)H4	1896	0.000943585	-	0.982308186
96	RY*(2)H4	1897	0.000251971	-	1.781948633
97	RY*(3)H4	1898	0.000229382	-	2.212244432
98	RY*(4)H4	1899	0.000126734	-	2.094133119
99	RY*(5)H4	1900	0.000025913	-	2.567291917
100	RY*(1)Cl5	1901	0.005501081	-	0.576682904
101	RY*(2)Cl5	1902	0.003189128	-	0.553157059
102	RY*(3)Cl5	1903	0.000812141	-	0.760344524
103	RY*(4)Cl5	1904	0.000548149	-	0.678100967
104	RY*(5)Cl5	1905	0.000100992	-	0.435490040
105	RY*(6)Cl5	1906	0.000098038	-	1.004897061
106	RY*(7)Cl5	1907	0.000043468	-	1.349050387
107	RY*(8)Cl5	1908	0.000017246	-	1.051956062
108	RY*(9)Cl5	1909	0.000000034	-	16.185681050
109	RY*(10)Cl5	1910	0.000000000	-	207.994959103
110	RY*(11)Cl5	1911	0.000000959	-	2.422502746
111	RY*(12)Cl5	1912	0.000000032	-	25.539272740
112	RY*(13)Cl5	1913	0.000000588	-	1.572422873
113	RY*(14)Cl5	1914	0.000004314	-	1.006870017
114	RY*(15)Cl5	1915	0.000000448	-	2.230795325
115	RY*(16)Cl5	1916	0.000000049	-	25.226130977
116	RY*(17)Cl5	1917	0.000000002	-	0.938937737
117	RY*(18)Cl5	1918	0.000000091	-	2.312072567
118	RY*(19)Cl5	1919	0.000000118	-	0.645894420
119	RY*(20)Cl5	1920	0.000000344	-	2.322426195
120	RY*(21)Cl5	1921	0.000000004	-	2.166266703
121	RY*(22)Cl5	1922	0.000000135	-	2.544075617
122	RY*(23)Cl5	1923	0.000001381	-	1.074402929
123	RY*(24)Cl5	1924	0.000000229	-	2.361287389
124	RY*(25)Cl5	1925	0.000000000	-	25.327134608
125	RY*(26)Cl5	1926	0.000001443	-	2.356984929
126	RY*(1)H6	1927	0.000943585	-	0.982308186
127	RY*(2)H6	1928	0.000251971	-	1.781948633
128	RY*(3)H6	1929	0.000229382	-	2.212244432
129	RY*(4)H6	1930	0.000126734	-	2.094133119
130	RY*(5)H6	1931	0.000025913	-	2.567291917
131	BD*(1)C1-C2		0.026853509	-	0.602116704
132	BD*(2)C1-C2		0.169650119	-	-0.017132897
133	BD*(1)C1-Cl5		0.023724787	-	0.141832184
134	BD*(1)C1-H6		0.024623459	-	0.387161988
135	BD*(1)C2-Cl3		0.023724787	-	0.141832184
136	BD*(1)C2-H4		0.024623459	-	0.387161988

IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ