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	-997.863635918 Hartree
Dipole Moment	1.3814 Debye
Server	class (387046)
CPU time	84.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.4261331	0.24770913683
b	3.3487895	0.11170359396
c	2.3080033	0.07698670325

Atom	Symbol	Charge
1	C	0.297467
2	C	-0.733421
3	H	0.131154
4	H	0.131154
5	Cl	0.086823
6	Cl	0.086823

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	B2	2	-	-101.57701
2	A1	2	-	-101.577
3	A1	2	-	-10.30096
4	A1	2	-	-10.19816
5	B2	2	-	-9.49107
6	A1	2	-	-9.49105
7	B2	2	-	-7.25596
8	A1	2	-	-7.25596
9	A2	2	-	-7.24583
10	B1	2	-	-7.24583
11	B2	2	-	-7.24545
12	A1	2	-	-7.24545
13	A1	2	-	-0.92895
14	B2	2	-	-0.84847
15	A1	2	-	-0.766
16	A1	2	-	-0.58115
17	B2	2	-	-0.50602
18	A1	2	-	-0.48451
19	B1	2	-	-0.41788
20	B2	2	-	-0.41418
21	A1	2	-	-0.354
22	A2	2	-	-0.34121
23	B2	2	-	-0.3236
24	B1	2	-	-0.27452
25	B1	0	-	-0.03687
26	A1	0	-	-0.02197
27	A1	0	-	0.00923
28	B2	0	-	0.00949
29	A1	0	-	0.03157
30	B2	0	-	0.03594
31	B1	0	-	0.06341
32	A1	0	-	0.07149
33	A1	0	-	0.08558
34	B1	0	-	0.09221
35	A2	0	-	0.09247
36	B2	0	-	0.09402
37	A1	0	-	0.11538
38	B2	0	-	0.11826
39	B2	0	-	0.13876
40	A1	0	-	0.14709
41	B1	0	-	0.14864
42	A1	0	-	0.18184
43	A1	0	-	0.20489
44	B2	0	-	0.23252
45	B2	0	-	0.24002
46	A1	0	-	0.28182
47	A1	0	-	0.35622
48	A2	0	-	0.36012
49	B2	0	-	0.36918
50	B1	0	-	0.40052
51	A1	0	-	0.40545
52	B2	0	-	0.41826
53	B1	0	-	0.43161
54	A1	0	-	0.43432
55	A2	0	-	0.44088
56	B2	0	-	0.44439
57	A1	0	-	0.45708
58	B1	0	-	0.47096
59	A2	0	-	0.49321
60	A1	0	-	0.50098
61	B2	0	-	0.52232
62	B1	0	-	0.55437
63	A1	0	-	0.61159
64	B2	0	-	0.62105
65	A2	0	-	0.62372
66	B1	0	-	0.66191
67	A1	0	-	0.68249
68	B2	0	-	0.70476
69	B2	0	-	0.73476
70	A1	0	-	0.74247
71	A1	0	-	0.77813
72	A1	0	-	0.83813
73	B1	0	-	0.8654
74	B2	0	-	0.89838
75	A1	0	-	0.93117
76	B2	0	-	1.0251
77	A2	0	-	1.0457
78	A1	0	-	1.16053
79	B1	0	-	1.18464
80	B2	0	-	1.18802
81	A1	0	-	1.3093
82	B2	0	-	1.37499
83	A1	0	-	1.37981
84	A1	0	-	1.426
85	B1	0	-	1.68507
86	A2	0	-	1.88288
87	B2	0	-	1.95312
88	A1	0	-	2.08867
89	B1	0	-	2.22051
90	B2	0	-	2.25419
91	A2	0	-	2.27401
92	A1	0	-	2.30403
93	B2	0	-	2.3048
94	A1	0	-	2.33446
95	B1	0	-	2.33536
96	A2	0	-	2.35427
97	A1	0	-	2.39619
98	B2	0	-	2.40227
99	B2	0	-	2.41354
100	A2	0	-	2.46029
101	B1	0	-	2.48295
102	A1	0	-	2.49189
103	B2	0	-	2.5429
104	A1	0	-	2.55126
105	B2	0	-	2.6544
106	B1	0	-	2.67281
107	A1	0	-	2.74415
108	B2	0	-	2.7734
109	B1	0	-	2.84274
110	A1	0	-	2.90158
111	A1	0	-	3.02317
112	B1	0	-	3.07914
113	A2	0	-	3.20564
114	B2	0	-	3.23645
115	A1	0	-	3.32289
116	B2	0	-	3.32752
117	A2	0	-	3.39888
118	A1	0	-	3.4234
119	A1	0	-	3.62057
120	B1	0	-	3.62457
121	B2	0	-	3.7382
122	A1	0	-	3.74271
123	B2	0	-	4.13165
124	A1	0	-	4.62523
125	A1	0	-	9.75527
126	B2	0	-	9.84417
127	A1	0	-	23.55909
128	A1	0	-	24.04593
129	B1	0	-	25.79335
130	A2	0	-	25.85919
131	B2	0	-	25.92633
132	A1	0	-	26.08823
133	B2	0	-	26.91029
134	A1	0	-	27.34981
135	A1	0	-	215.74895
136	B2	0	-	215.84753
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.12174
2	C	-0.41243
3	H	0.21920
4	H	0.21920
5	Cl	0.04788
6	Cl	0.04788

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.998576068	-	-10.195908240
2	C1 Val(2S)	1.011916536	-	-0.338358380
3	C1 Ryd(3S)	0.001511531	-	0.791713467
4	C1 Ryd(4S)	0.000050066	-	1.417841033
5	C1 Ryd(5S)	0.000001610	-	22.058056964
6	C1 Val(2p)	1.126860934	-	-0.199218460
7	C1 Ryd(3p)	0.001679595	-	0.464993057
8	C1 Ryd(4p)	0.000522718	-	0.646292728
9	C1 Ryd(5p)	0.000006496	-	2.319895434
10	C1 Val(2p)	0.891853594	-	-0.223427832
11	C1 Ryd(3p)	0.007938645	-	0.641153307
12	C1 Ryd(4p)	0.000886520	-	0.907857470
13	C1 Ryd(5p)	0.000112465	-	2.409552184
14	C1 Val(2p)	1.051581585	-	-0.185751827
15	C1 Ryd(3p)	0.012004385	-	0.524792949
16	C1 Ryd(4p)	0.000167487	-	0.946605109
17	C1 Ryd(5p)	0.000405710	-	2.700371658
18	C1 Ryd(3d)	0.003072177	-	0.799230831
19	C1 Ryd(4d)	0.000014993	-	3.180614937
20	C1 Ryd(3d)	0.001611921	-	1.016190742
21	C1 Ryd(4d)	0.000350351	-	3.166201194
22	C1 Ryd(3d)	0.003700170	-	1.271103276
23	C1 Ryd(4d)	0.000160281	-	3.480627612
24	C1 Ryd(3d)	0.003696607	-	1.086360090
25	C1 Ryd(4d)	0.000049418	-	3.335685192
26	C1 Ryd(3d)	0.002589597	-	1.466900850
27	C1 Ryd(4d)	0.000417242	-	3.486428369
28	C2 Cor(1S)	1.998802957	-	-10.047004452
29	C2 Val(2S)	1.045616453	-	-0.241982058
30	C2 Ryd(4S)	0.001906826	-	0.712935674
31	C2 Ryd(3S)	0.000354927	-	0.510854441
32	C2 Ryd(5S)	0.000001146	-	22.962859896
33	C2 Val(2p)	1.012698711	-	-0.146334105
34	C2 Ryd(4p)	0.002505404	-	0.390887406
35	C2 Ryd(3p)	0.000200488	-	0.299375119
36	C2 Ryd(5p)	0.000015906	-	2.712828347
37	C2 Val(2p)	1.197129770	-	-0.087125723
38	C2 Ryd(4p)	0.003643271	-	0.731949715
39	C2 Ryd(3p)	0.000238940	-	0.225799693
40	C2 Ryd(5p)	0.000015178	-	3.277430921
41	C2 Val(2p)	1.139819315	-	-0.132886314
42	C2 Ryd(4p)	0.002604922	-	0.424441217
43	C2 Ryd(3p)	0.000135924	-	0.267789717
44	C2 Ryd(5p)	0.000229945	-	3.423371288
45	C2 Ryd(3d)	0.000136009	-	1.323860361
46	C2 Ryd(4d)	0.000028937	-	2.537864973
47	C2 Ryd(3d)	0.000774664	-	1.596186080
48	C2 Ryd(4d)	0.000036142	-	2.646581467
49	C2 Ryd(3d)	0.001001165	-	1.955635389
50	C2 Ryd(4d)	0.000063297	-	2.816742369
51	C2 Ryd(3d)	0.001634123	-	1.708329785
52	C2 Ryd(4d)	0.000095269	-	2.767638219
53	C2 Ryd(3d)	0.002729654	-	2.155328707
54	C2 Ryd(4d)	0.000015593	-	2.955561682
55	H3 Val(1S)	0.779123662	-	0.013562295
56	H3 Ryd(2S)	0.000874531	-	0.699242341
57	H3 Ryd(3S)	0.000139603	-	1.997320308
58	H3 Ryd(2p)	0.000243282	-	1.790420462
59	H3 Ryd(2p)	0.000255426	-	2.661887457
60	H3 Ryd(2p)	0.000159041	-	2.409891918
61	H4 Val(1S)	0.779123662	-	0.013562295
62	H4 Ryd(2S)	0.000874531	-	0.699242341
63	H4 Ryd(3S)	0.000139603	-	1.997320308
64	H4 Ryd(2p)	0.000243282	-	1.790420462
65	H4 Ryd(2p)	0.000255426	-	2.661887457
66	H4 Ryd(2p)	0.000159041	-	2.409891918
67	Cl5 Cor(1S)	1.999999906	-	-100.218631274
68	Cl5 Cor(2S)	1.999605558	-	-10.512202223
69	Cl5 Val(3S)	1.834860730	-	-1.031455196
70	Cl5 Ryd(4S)	0.002474571	-	0.916616533
71	Cl5 Ryd(5S)	0.000173251	-	1.094743802
72	Cl5 Ryd(6S)	0.000000292	-	16.752412608
73	Cl5 Ryd(7S)	0.000000002	-	207.949312031
74	Cl5 Cor(2p)	1.999992721	-	-7.241115765
75	Cl5 Val(3p)	1.918284980	-	-0.338049732
76	Cl5 Ryd(4p)	0.002523189	-	0.398149840
77	Cl5 Ryd(5p)	0.000092223	-	0.965700177
78	Cl5 Ryd(6p)	0.000012922	-	1.943120738
79	Cl5 Ryd(7p)	0.000000511	-	25.318012899
80	Cl5 Cor(2p)	1.999918666	-	-7.246855144
81	Cl5 Val(3p)	1.429628506	-	-0.306892829
82	Cl5 Ryd(4p)	0.003906413	-	0.387076808
83	Cl5 Ryd(5p)	0.000078307	-	1.021994173
84	Cl5 Ryd(6p)	0.000040598	-	2.459366555
85	Cl5 Ryd(7p)	0.000001606	-	25.568192985
86	Cl5 Cor(2p)	1.999962262	-	-7.243057002
87	Cl5 Val(3p)	1.747398162	-	-0.325275002
88	Cl5 Ryd(4p)	0.002526707	-	0.403460046
89	Cl5 Ryd(5p)	0.000149286	-	1.066874659
90	Cl5 Ryd(6p)	0.000033715	-	2.230894859
91	Cl5 Ryd(7p)	0.000000480	-	25.475572534
92	Cl5 Ryd(3d)	0.002048661	-	0.775088646
93	Cl5 Ryd(4d)	0.000009349	-	2.335439042
94	Cl5 Ryd(3d)	0.001489471	-	0.705713787
95	Cl5 Ryd(4d)	0.000044967	-	2.239446552
96	Cl5 Ryd(3d)	0.003511646	-	1.228556660
97	Cl5 Ryd(4d)	0.000029854	-	2.635592402
98	Cl5 Ryd(3d)	0.002128471	-	1.049635850
99	Cl5 Ryd(4d)	0.000041374	-	2.506663171
100	Cl5 Ryd(3d)	0.001096663	-	0.879289454
101	Cl5 Ryd(4d)	0.000051616	-	2.403616806
102	Cl6 Cor(1S)	1.999999906	-	-100.218631274
103	Cl6 Cor(2S)	1.999605558	-	-10.512202223
104	Cl6 Val(3S)	1.834860730	-	-1.031455196
105	Cl6 Ryd(4S)	0.002474571	-	0.916616533
106	Cl6 Ryd(5S)	0.000173251	-	1.094743805
107	Cl6 Ryd(6S)	0.000000292	-	16.752412607
108	Cl6 Ryd(7S)	0.000000002	-	207.949312030
109	Cl6 Cor(2p)	1.999992721	-	-7.241115765
110	Cl6 Val(3p)	1.918284980	-	-0.338049732
111	Cl6 Ryd(4p)	0.002523189	-	0.398149840
112	Cl6 Ryd(5p)	0.000092223	-	0.965700177
113	Cl6 Ryd(6p)	0.000012922	-	1.943120737
114	Cl6 Ryd(7p)	0.000000511	-	25.318012899
115	Cl6 Cor(2p)	1.999918666	-	-7.246855144
116	Cl6 Val(3p)	1.429628506	-	-0.306892829
117	Cl6 Ryd(4p)	0.003906413	-	0.387076808
118	Cl6 Ryd(5p)	0.000078307	-	1.021994173
119	Cl6 Ryd(6p)	0.000040598	-	2.459366553
120	Cl6 Ryd(7p)	0.000001606	-	25.568192986
121	Cl6 Cor(2p)	1.999962262	-	-7.243057002
122	Cl6 Val(3p)	1.747398162	-	-0.325275002
123	Cl6 Ryd(4p)	0.002526707	-	0.403460046
124	Cl6 Ryd(5p)	0.000149286	-	1.066874659
125	Cl6 Ryd(6p)	0.000033715	-	2.230894858
126	Cl6 Ryd(7p)	0.000000480	-	25.475572536
127	Cl6 Ryd(3d)	0.002048661	-	0.775088646
128	Cl6 Ryd(4d)	0.000009349	-	2.335439042
129	Cl6 Ryd(3d)	0.001489471	-	0.705713787
130	Cl6 Ryd(4d)	0.000044967	-	2.239446552
131	Cl6 Ryd(3d)	0.003511646	-	1.228556660
132	Cl6 Ryd(4d)	0.000029854	-	2.635592402
133	Cl6 Ryd(3d)	0.002128471	-	1.049635850
134	Cl6 Ryd(4d)	0.000041374	-	2.506663171
135	Cl6 Ryd(3d)	0.001096663	-	0.879289454
136	Cl6 Ryd(4d)	0.000051616	-	2.403616806

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(46.98%)p1.13(52.93%)d0.00(0.09%)	1.025332536	-	-0.128714035
2	BD(1)C2(C1) 2s(39.36%)p1.53(60.39%)d0.01(0.25%)	0.994581260	-	-0.097651424
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.128337640	-	-0.199204083
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.014917255	-	-0.148375235
5	BD(1)C1(Cl5) 1s(26.38%)p2.78(73.30%)d0.01(0.32%)	0.968773148	-	-0.303540379
6	BD(1)Cl5(C1) 5s(17.11%)p4.82(82.44%)d0.03(0.45%)	1.082331344	-	-0.338285441
7	BD(1)C1(Cl6) 1s(26.38%)p2.78(73.30%)d0.01(0.32%)	0.968773148	-	-0.303540379
8	BD(1)Cl6(C1) 6s(17.11%)p4.82(82.44%)d0.03(0.45%)	1.082331344	-	-0.338285441
9	BD(1)C2(H3) 2s(30.31%)p2.30(69.58%)d0.00(0.11%)	1.198458550	-	-0.168168868
10	BD(1)H3(C2) 3s(99.97%)p0.00(0.03%)	0.779366448	-	0.016032880
11	BD(1)C2(H4) 2s(30.31%)p2.30(69.58%)d0.00(0.11%)	1.198458550	-	-0.168168868
12	BD(1)H4(C2) 4s(99.97%)p0.00(0.03%)	0.779366448	-	0.016032880
13	CR(1)C1 s(100.00%)	1.998578714	-	-10.195817921
14	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998810460	-	-10.048013716
15	CR(1)Cl5 s(100.00%)	1.999999906	-	-100.218642155
16	CR(2)Cl5 s(100.00%)p0.00(0.00%)	1.999603357	-	-10.513380221
17	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999992695	-	-7.241095400
18	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999918350	-	-7.246802226
19	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999962089	-	-7.243068854
20	CR(1)Cl6 s(100.00%)	1.999999906	-	-100.218642155
21	CR(2)Cl6 s(100.00%)p0.00(0.00%)	1.999603357	-	-10.513380221
22	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999992695	-	-7.241095400
23	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999918350	-	-7.246802226
24	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999962089	-	-7.243068854
25	LP(1)Cl5 s(81.12%)p0.23(18.86%)d0.00(0.01%)	1.989154091	-	-0.949302661
26	LP(2)Cl5 s(1.94%)p50.62(98.05%)d0.01(0.01%)	1.951705778	-	-0.353256102
27	LP(3)Cl5 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.919260201	-	-0.338239796
28	LP(1)Cl6 s(81.12%)p0.23(18.86%)d0.00(0.01%)	1.989154091	-	-0.949302661
29	LP(2)Cl6 s(1.94%)p50.62(98.05%)d0.01(0.01%)	1.951705778	-	-0.353256102
30	LP(3)Cl6 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.919260201	-	-0.338239796
31	RY*(1)C1 s(1.72%)p50.52(86.90%)d6.62(11.38%)	0.013359920	-	0.541351099
32	RY*(2)C1 s(0.00%)p1.00(99.00%)d0.01(1.00%)	0.007950138	-	0.607687363
33	RY*(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.003087170	-	0.731467725
34	RY*(4)C1 s(0.00%)p1.00(38.19%)d1.62(61.81%)	0.002686348	-	0.987155351
35	RY*(5)C1 s(2.96%)p4.48(13.23%)d28.36(83.81%)	0.001980011	-	1.447333884
36	RY*(6)C1 s(0.00%)p1.00(28.59%)d2.50(71.41%)	0.001752222	-	1.374816954
37	RY*(7)C1 s(90.28%)p0.07(6.24%)d0.04(3.48%)	0.000765431	-	0.993201615
38	RY*(8)C1 s(0.00%)p1.00(41.22%)d1.43(58.78%)	0.000221504	-	1.084870694
39	RY*(9)C1 s(7.98%)p0.38(3.06%)d11.15(88.96%)	0.000059577	-	1.401246730
40	RY*(10)C1 s(8.34%)p10.54(87.90%)d0.45(3.76%)	0.000052567	-	2.491785063
41	RY*(11)C1 s(1.57%)p60.24(94.78%)d2.32(3.64%)	0.000006555	-	1.467903554
42	RY*(12)C1 s(0.00%)p1.00(97.67%)d0.02(2.33%)	0.000000263	-	0.590011650
43	RY*(13)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000172	-	2.330790602
44	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	3.248378043
45	RY*(15)C1 s(87.67%)p0.04(3.26%)d0.10(9.08%)	0.000003541	-	1.290527606
46	RY*(16)C1 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000001	-	3.047272388
47	RY*(17)C1 s(98.97%)p0.01(0.57%)d0.00(0.46%)	0.000000064	-	21.367644781
48	RY*(18)C1 s(0.00%)p1.00(31.55%)d2.17(68.45%)	0.000006781	-	2.682244853
49	RY*(19)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000002003	-	2.957699248
50	RY*(20)C1 s(0.71%)p5.16(3.68%)d99.99(95.61%)	0.000001532	-	3.273589376
51	RY*(21)C1 s(0.00%)p1.00(63.71%)d0.57(36.29%)	0.000007592	-	0.658328789
52	RY*(22)C1 s(0.05%)p9.23(0.49%)d99.99(99.46%)	0.000000126	-	3.531313146
53	RY*(1)C2 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.003586410	-	0.776556040
54	RY*(2)C2 s(0.00%)p1.00(97.85%)d0.02(2.15%)	0.001314059	-	0.504336333
55	RY*(3)C2 s(48.76%)p1.00(49.00%)d0.05(2.24%)	0.000716813	-	0.495491459
56	RY*(4)C2 s(37.33%)p1.25(46.50%)d0.43(16.17%)	0.000600834	-	1.600109132
57	RY*(5)C2 s(0.00%)p1.00(40.63%)d1.46(59.37%)	0.000418850	-	0.973352399
58	RY*(6)C2 s(33.39%)p0.79(26.49%)d1.20(40.12%)	0.000338372	-	0.773366888
59	RY*(7)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000164947	-	0.658516037
60	RY*(8)C2 s(0.00%)p1.00(59.61%)d0.68(40.39%)	0.000030040	-	0.891940555
61	RY*(9)C2 s(14.86%)p3.44(51.08%)d2.29(34.06%)	0.000022301	-	1.191176273
62	RY*(10)C2 s(0.00%)p1.00(100.00%)	0.000000001	-	2.723425252
63	RY*(11)C2 s(99.26%)p0.01(0.54%)d0.00(0.20%)	0.000000012	-	22.730558692
64	RY*(12)C2 s(38.13%)p1.21(46.12%)d0.41(15.75%)	0.000007772	-	1.596028531
65	RY*(13)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.211761100
66	RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	3.203209297
67	RY*(15)C2 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000000000	-	1.588330441
68	RY*(16)C2 s(0.00%)p1.00(1.98%)d49.51(98.02%)	0.000000000	-	2.620046422
69	RY*(17)C2 s(0.00%)p1.00(99.47%)d0.01(0.53%)	0.000000042	-	3.293548815
70	RY*(18)C2 s(0.00%)p1.00(1.52%)d64.64(98.48%)	0.000000039	-	3.070350034
71	RY*(19)C2 s(8.93%)p3.55(31.74%)d6.65(59.33%)	0.000004112	-	1.318655009
72	RY*(20)C2 s(5.21%)p1.75(9.13%)d16.43(85.66%)	0.000000394	-	3.016751733
73	RY*(21)C2 s(10.40%)p2.91(30.25%)d5.71(59.35%)	0.000003048	-	2.366304926
74	RY*(22)C2 s(3.74%)p2.55(9.53%)d23.18(86.73%)	0.000000817	-	2.775482556
75	RY*(1)H3 s(97.20%)p0.03(2.80%)	0.000899196	-	0.808236298
76	RY*(2)H3 s(0.00%)p1.00(100.00%)	0.000243282	-	1.790420462
77	RY*(3)H3 s(76.53%)p0.31(23.47%)	0.000167635	-	2.224104450
78	RY*(4)H3 s(9.97%)p9.03(90.03%)	0.000095354	-	2.352751034
79	RY*(5)H3 s(16.33%)p5.12(83.67%)	0.000023630	-	2.380779656
80	RY*(1)H4 s(97.20%)p0.03(2.80%)	0.000899196	-	0.808236298
81	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000243282	-	1.790420462
82	RY*(3)H4 s(76.53%)p0.31(23.47%)	0.000167635	-	2.224104450
83	RY*(4)H4 s(9.97%)p9.03(90.03%)	0.000095354	-	2.352751034
84	RY*(5)H4 s(16.33%)p5.12(83.67%)	0.000023630	-	2.380779656
85	RY*(1)Cl5 s(0.00%)p1.00(39.60%)d1.53(60.40%)	0.005131227	-	0.580896653
86	RY*(2)Cl5 s(2.68%)p21.34(57.13%)d15.02(40.20%)	0.003112434	-	0.634697212
87	RY*(3)Cl5 s(7.92%)p8.37(66.30%)d3.25(25.78%)	0.001383459	-	0.525999425
88	RY*(4)Cl5 s(0.43%)p99.99(56.72%)d99.99(42.85%)	0.000175632	-	1.129309580
89	RY*(5)Cl5 s(12.76%)p4.54(57.97%)d2.29(29.27%)	0.000148391	-	0.941956959
90	RY*(6)Cl5 s(0.00%)p1.00(34.85%)d1.87(65.15%)	0.000114067	-	0.403412479
91	RY*(7)Cl5 s(55.28%)p0.35(19.32%)d0.46(25.41%)	0.000092272	-	0.957235774
92	RY*(8)Cl5 s(9.09%)p3.60(32.66%)d6.41(58.25%)	0.000011192	-	2.425030737
93	RY*(9)Cl5 s(99.91%)p0.00(0.03%)d0.00(0.06%)	0.000000006	-	16.731584544
94	RY*(10)Cl5 s(10.69%)p7.97(85.21%)d0.38(4.10%)	0.000007466	-	0.942279112
95	RY*(11)Cl5 s(10.01%)p8.90(89.06%)d0.09(0.93%)	0.000001703	-	1.962009199
96	RY*(12)Cl5 s(0.38%)p99.99(98.50%)d2.97(1.12%)	0.000000169	-	24.397673429
97	RY*(13)Cl5 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	207.972291963
98	RY*(14)Cl5 s(81.19%)p0.18(14.26%)d0.06(4.56%)	0.000001597	-	1.151407817
99	RY*(15)Cl5 s(3.01%)p30.53(91.92%)d1.68(5.07%)	0.000000368	-	2.425447463
100	RY*(16)Cl5 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000065	-	25.448791097
101	RY*(17)Cl5 s(0.00%)p1.00(58.63%)d0.71(41.37%)	0.000000120	-	0.767109570
102	RY*(18)Cl5 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000000304	-	2.375254585
103	RY*(19)Cl5 s(0.00%)p1.00(68.20%)d0.47(31.80%)	0.000000172	-	0.699695779
104	RY*(20)Cl5 s(0.00%)p1.00(1.27%)d77.45(98.73%)	0.000000187	-	2.331956046
105	RY*(21)Cl5 s(0.00%)p1.00(96.74%)d0.03(3.26%)	0.000000021	-	2.129855644
106	RY*(22)Cl5 s(0.03%)p14.50(0.45%)d99.99(99.52%)	0.000001714	-	2.624899871
107	RY*(23)Cl5 s(4.67%)p4.91(22.94%)d15.51(72.39%)	0.000005749	-	1.020061485
108	RY*(24)Cl5 s(1.01%)p0.54(0.54%)d97.93(98.45%)	0.000001285	-	2.442598879
109	RY*(25)Cl5 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.000000000	-	25.392660622
110	RY*(26)Cl5 s(0.79%)p9.71(7.65%)d99.99(91.57%)	0.000000221	-	2.274966385
111	RY*(1)Cl6 s(0.00%)p1.00(39.60%)d1.53(60.40%)	0.005131227	-	0.580896653
112	RY*(2)Cl6 s(2.68%)p21.34(57.13%)d15.02(40.20%)	0.003112434	-	0.634697212
113	RY*(3)Cl6 s(7.92%)p8.37(66.30%)d3.25(25.78%)	0.001383459	-	0.525999425
114	RY*(4)Cl6 s(0.43%)p99.99(56.72%)d99.99(42.85%)	0.000175632	-	1.129309580
115	RY*(5)Cl6 s(12.76%)p4.54(57.97%)d2.29(29.27%)	0.000148391	-	0.941956959
116	RY*(6)Cl6 s(0.00%)p1.00(34.85%)d1.87(65.15%)	0.000114067	-	0.403412479
117	RY*(7)Cl6 s(55.28%)p0.35(19.32%)d0.46(25.41%)	0.000092272	-	0.957235778
118	RY*(8)Cl6 s(9.09%)p3.60(32.66%)d6.41(58.25%)	0.000011192	-	2.425030747
119	RY*(9)Cl6 s(99.91%)p0.00(0.03%)d0.00(0.06%)	0.000000006	-	16.731584542
120	RY*(10)Cl6 s(10.69%)p7.97(85.21%)d0.38(4.10%)	0.000007466	-	0.942279112
121	RY*(11)Cl6 s(10.01%)p8.90(89.06%)d0.09(0.93%)	0.000001703	-	1.962009195
122	RY*(12)Cl6 s(0.38%)p99.99(98.50%)d2.97(1.12%)	0.000000169	-	24.397673421
123	RY*(13)Cl6 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	207.972291962
124	RY*(14)Cl6 s(81.19%)p0.18(14.26%)d0.06(4.56%)	0.000001597	-	1.151407818
125	RY*(15)Cl6 s(3.01%)p30.53(91.92%)d1.68(5.07%)	0.000000368	-	2.425447461
126	RY*(16)Cl6 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000065	-	25.448791098
127	RY*(17)Cl6 s(0.00%)p1.00(58.63%)d0.71(41.37%)	0.000000120	-	0.767109570
128	RY*(18)Cl6 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000000304	-	2.375254585
129	RY*(19)Cl6 s(0.00%)p1.00(68.20%)d0.47(31.80%)	0.000000172	-	0.699695779
130	RY*(20)Cl6 s(0.00%)p1.00(1.27%)d77.45(98.73%)	0.000000187	-	2.331956046
131	RY*(21)Cl6 s(0.00%)p1.00(96.74%)d0.03(3.26%)	0.000000021	-	2.129855643
132	RY*(22)Cl6 s(0.03%)p14.50(0.45%)d99.99(99.52%)	0.000001714	-	2.624899871
133	RY*(23)Cl6 s(4.67%)p4.91(22.94%)d15.51(72.39%)	0.000005749	-	1.020061484
134	RY*(24)Cl6 s(1.01%)p0.54(0.54%)d97.93(98.45%)	0.000001285	-	2.442598879
135	RY*(25)Cl6 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.000000000	-	25.392660623
136	RY*(26)Cl6 s(0.79%)p9.71(7.65%)d99.99(91.57%)	0.000000221	-	2.274966385

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	2068, 2069	1.995284273	-	-0.828526516
2	BD(2)C1-C2	2070, 2071	1.989303972	-	-0.332164671
3	BD(1)C1-Cl5	2072, 2073	1.987605192	-	-0.759155402
4	BD(1)C1-Cl6	2074, 2075	1.987605192	-	-0.759155402
5	BD(1)C2-H3	2076, 2077	1.968832599	-	-0.549999420
6	BD(1)C2-H4	2078, 2079	1.968832599	-	-0.549999420
7	CR(1)C1	2080	1.998578714	-	-10.195817921
8	CR(1)C2	2081	1.998810460	-	-10.048013716
9	CR(1)Cl5	2082	1.999999906	-	-100.218642155
10	CR(2)Cl5	2083	1.999603357	-	-10.513380221
11	CR(3)Cl5	2084	1.999992694	-	-7.241095396
12	CR(4)Cl5	2085	1.999918350	-	-7.246802226
13	CR(5)Cl5	2086	1.999962089	-	-7.243068854
14	CR(1)Cl6	2087	1.999999906	-	-100.218642155
15	CR(2)Cl6	2088	1.999603357	-	-10.513380221
16	CR(3)Cl6	2089	1.999992694	-	-7.241095396
17	CR(4)Cl6	2090	1.999918350	-	-7.246802226
18	CR(5)Cl6	2091	1.999962089	-	-7.243068854
19	LP(1)Cl5	2092	1.989154091	-	-0.949302661
20	LP(2)Cl5	2093	1.951705778	-	-0.353256102
21	LP(3)Cl5	2094	1.919260200	-	-0.338239796
22	LP(1)Cl6	2095	1.989154091	-	-0.949302661
23	LP(2)Cl6	2096	1.951705778	-	-0.353256102
24	LP(3)Cl6	2097	1.919260200	-	-0.338239796
25	RY*(1)C1	2098	0.013359920	-	0.541351099
26	RY*(2)C1	2099	0.007950138	-	0.607687363
27	RY*(3)C1	2100	0.003087170	-	0.731467725
28	RY*(4)C1	2101	0.002686348	-	0.987155351
29	RY*(5)C1	2102	0.001980011	-	1.447333884
30	RY*(6)C1	2103	0.001752222	-	1.374816954
31	RY*(7)C1	2104	0.000765431	-	0.993201615
32	RY*(8)C1	2105	0.000221504	-	1.084870694
33	RY*(9)C1	2106	0.000059577	-	1.401246730
34	RY*(10)C1	2107	0.000052567	-	2.491785063
35	RY*(11)C1	2108	0.000006555	-	1.467903554
36	RY*(12)C1	2109	0.000000263	-	0.590011650
37	RY*(13)C1	2110	0.000000172	-	2.330790602
38	RY*(14)C1	2111	0.000000000	-	3.248378043
39	RY*(15)C1	2112	0.000003541	-	1.290527606
40	RY*(16)C1	2113	0.000000001	-	3.047272388
41	RY*(17)C1	2114	0.000000064	-	21.367644781
42	RY*(18)C1	2115	0.000006781	-	2.682244853
43	RY*(19)C1	2116	0.000002003	-	2.957699248
44	RY*(20)C1	2117	0.000001532	-	3.273589376
45	RY*(21)C1	2118	0.000007592	-	0.658328789
46	RY*(22)C1	2119	0.000000126	-	3.531313146
47	RY*(1)C2	2120	0.003586410	-	0.776556040
48	RY*(2)C2	2121	0.001314059	-	0.504336333
49	RY*(3)C2	2122	0.000716813	-	0.495491459
50	RY*(4)C2	2123	0.000600834	-	1.600109132
51	RY*(5)C2	2124	0.000418850	-	0.973352399
52	RY*(6)C2	2125	0.000338372	-	0.773366888
53	RY*(7)C2	2126	0.000164947	-	0.658516037
54	RY*(8)C2	2127	0.000030040	-	0.891940555
55	RY*(9)C2	2128	0.000022301	-	1.191176273
56	RY*(10)C2	2129	0.000000001	-	2.723425252
57	RY*(11)C2	2130	0.000000012	-	22.730558692
58	RY*(12)C2	2131	0.000007772	-	1.596028531
59	RY*(13)C2	2132	0.000000000	-	0.211761100
60	RY*(14)C2	2133	0.000000000	-	3.203209297
61	RY*(15)C2	2134	0.000000000	-	1.588330441
62	RY*(16)C2	2135	0.000000000	-	2.620046422
63	RY*(17)C2	2136	0.000000042	-	3.293548815
64	RY*(18)C2	2137	0.000000039	-	3.070350034
65	RY*(19)C2	2138	0.000004112	-	1.318655009
66	RY*(20)C2	2139	0.000000394	-	3.016751733
67	RY*(21)C2	2140	0.000003048	-	2.366304926
68	RY*(22)C2	2141	0.000000817	-	2.775482556
69	RY*(1)H3	2142	0.000899196	-	0.808236298
70	RY*(2)H3	2143	0.000243282	-	1.790420462
71	RY*(3)H3	2144	0.000167635	-	2.224104450
72	RY*(4)H3	2145	0.000095354	-	2.352751034
73	RY*(5)H3	2146	0.000023630	-	2.380779656
74	RY*(1)H4	2147	0.000899196	-	0.808236298
75	RY*(2)H4	2148	0.000243282	-	1.790420462
76	RY*(3)H4	2149	0.000167635	-	2.224104450
77	RY*(4)H4	2150	0.000095354	-	2.352751034
78	RY*(5)H4	2151	0.000023630	-	2.380779656
79	RY*(1)Cl5	2152	0.005131227	-	0.580896653
80	RY*(2)Cl5	2153	0.003112434	-	0.634697212
81	RY*(3)Cl5	2154	0.001383459	-	0.525999425
82	RY*(4)Cl5	2155	0.000175632	-	1.129309580
83	RY*(5)Cl5	2156	0.000148391	-	0.941956959
84	RY*(6)Cl5	2157	0.000114067	-	0.403412479
85	RY*(7)Cl5	2158	0.000092272	-	0.957235774
86	RY*(8)Cl5	2159	0.000011192	-	2.425030737
87	RY*(9)Cl5	2160	0.000000006	-	16.731584544
88	RY*(10)Cl5	2161	0.000007466	-	0.942279112
89	RY*(11)Cl5	2162	0.000001703	-	1.962009199
90	RY*(12)Cl5	2163	0.000000169	-	24.397673429
91	RY*(13)Cl5	2164	0.000000000	-	207.972291963
92	RY*(14)Cl5	2165	0.000001597	-	1.151407817
93	RY*(15)Cl5	2166	0.000000368	-	2.425447463
94	RY*(16)Cl5	2167	0.000000065	-	25.448791097
95	RY*(17)Cl5	2168	0.000000120	-	0.767109570
96	RY*(18)Cl5	2169	0.000000304	-	2.375254585
97	RY*(19)Cl5	2170	0.000000172	-	0.699695779
98	RY*(20)Cl5	2171	0.000000187	-	2.331956046
99	RY*(21)Cl5	2172	0.000000021	-	2.129855644
100	RY*(22)Cl5	2173	0.000001714	-	2.624899871
101	RY*(23)Cl5	2174	0.000005749	-	1.020061485
102	RY*(24)Cl5	2175	0.000001285	-	2.442598879
103	RY*(25)Cl5	2176	0.000000000	-	25.392660622
104	RY*(26)Cl5	2177	0.000000221	-	2.274966385
105	RY*(1)Cl6	2178	0.005131227	-	0.580896653
106	RY*(2)Cl6	2179	0.003112434	-	0.634697212
107	RY*(3)Cl6	2180	0.001383459	-	0.525999425
108	RY*(4)Cl6	2181	0.000175632	-	1.129309580
109	RY*(5)Cl6	2182	0.000148391	-	0.941956959
110	RY*(6)Cl6	2183	0.000114067	-	0.403412479
111	RY*(7)Cl6	2184	0.000092272	-	0.957235778
112	RY*(8)Cl6	2185	0.000011192	-	2.425030747
113	RY*(9)Cl6	2186	0.000000006	-	16.731584542
114	RY*(10)Cl6	2187	0.000007466	-	0.942279112
115	RY*(11)Cl6	2188	0.000001703	-	1.962009195
116	RY*(12)Cl6	2189	0.000000169	-	24.397673421
117	RY*(13)Cl6	2190	0.000000000	-	207.972291962
118	RY*(14)Cl6	2191	0.000001597	-	1.151407818
119	RY*(15)Cl6	2192	0.000000368	-	2.425447461
120	RY*(16)Cl6	2193	0.000000065	-	25.448791098
121	RY*(17)Cl6	2194	0.000000120	-	0.767109570
122	RY*(18)Cl6	2195	0.000000304	-	2.375254585
123	RY*(19)Cl6	2196	0.000000172	-	0.699695779
124	RY*(20)Cl6	2197	0.000000187	-	2.331956046
125	RY*(21)Cl6	2198	0.000000021	-	2.129855643
126	RY*(22)Cl6	2199	0.000001714	-	2.624899871
127	RY*(23)Cl6	2200	0.000005749	-	1.020061484
128	RY*(24)Cl6	2201	0.000001285	-	2.442598879
129	RY*(25)Cl6	2202	0.000000000	-	25.392660623
130	RY*(26)Cl6	2203	0.000000221	-	2.274966385
131	BD*(1)C1-C2		0.024629522	-	0.602161056
132	BD*(2)C1-C2		0.153950923	-	-0.015414648
133	BD*(1)C1-Cl5		0.063499299	-	0.117329583
134	BD*(1)C1-Cl6		0.063499299	-	0.117329583
135	BD*(1)C2-H3		0.008992399	-	0.397863432
136	BD*(1)C2-H4		0.008992399	-	0.397863432

WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)