WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl₅P
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-2642.35683398 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413475)
CPU time	59.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.1236499	0.03748092622
b	0.9079806	0.03028697273
c	0.9079806	0.03028697273

Partial Charges

Atom	Symbol	Charge
1	P	0.382878
2	Cl	-0.007338
3	Cl	-0.180432
4	Cl	-0.180432
5	Cl	-0.007338
6	Cl	-0.007338

Molecular Orbitals

Display Range		- / 114
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-101.59800 Hartree
2	E'	2	-101.59800 Hartree
3	E'	2	-101.59800 Hartree
4	A1'	2	-101.55568 Hartree
5	A2"	2	-101.55568 Hartree
6	A1'	2	-77.33332 Hartree
7	E'	2	-9.51716 Hartree
8	E'	2	-9.51716 Hartree
9	A1'	2	-9.51715 Hartree
10	A2"	2	-9.47471 Hartree
11	A1'	2	-9.47468 Hartree
12	E'	2	-7.28105 Hartree
13	E'	2	-7.28105 Hartree
14	A1'	2	-7.28102 Hartree
15	A2'	2	-7.27173 Hartree
16	E'	2	-7.27171 Hartree
17	E'	2	-7.27171 Hartree
18	E"	2	-7.26989 Hartree
19	E"	2	-7.26989 Hartree
20	A2"	2	-7.26989 Hartree
21	A1'	2	-7.23820 Hartree
22	A2"	2	-7.23818 Hartree
23	E"	2	-7.22861 Hartree
24	E"	2	-7.22861 Hartree
25	E'	2	-7.22861 Hartree
26	E'	2	-7.22861 Hartree
27	A1'	2	-6.78097 Hartree
28	E'	2	-4.94438 Hartree
29	E'	2	-4.94438 Hartree
30	A2"	2	-4.94256 Hartree
31	A1'	2	-0.95785 Hartree
32	E'	2	-0.88327 Hartree
33	E'	2	-0.88327 Hartree
34	A2"	2	-0.84496 Hartree
35	A1'	2	-0.82160 Hartree
36	A1'	2	-0.65580 Hartree
37	E'	2	-0.51043 Hartree
38	E'	2	-0.51043 Hartree
39	A2"	2	-0.49477 Hartree
40	E"	2	-0.40633 Hartree
41	E"	2	-0.40633 Hartree
42	E'	2	-0.39392 Hartree
43	E'	2	-0.39392 Hartree
44	A1'	2	-0.36949 Hartree
45	A2'	2	-0.36588 Hartree
46	A2"	2	-0.34897 Hartree
47	E'	2	-0.33334 Hartree
48	E'	2	-0.33334 Hartree
49	E"	2	-0.31434 Hartree
50	E"	2	-0.31434 Hartree
51	A1'	0	-0.16317 Hartree
52	E'	0	-0.06614 Hartree
53	E'	0	-0.06614 Hartree
54	A2"	0	-0.02886 Hartree
55	E'	0	0.22351 Hartree
56	E'	0	0.22351 Hartree
57	A1'	0	0.24846 Hartree
58	A2"	0	0.29976 Hartree
59	E'	0	0.33038 Hartree
60	E'	0	0.33038 Hartree
61	A1'	0	0.33567 Hartree
62	E"	0	0.36265 Hartree
63	E"	0	0.36265 Hartree
64	A1'	0	0.40062 Hartree
65	E'	0	0.41736 Hartree
66	E'	0	0.41736 Hartree
67	A2"	0	0.42105 Hartree
68	A2"	0	0.44638 Hartree
69	E'	0	0.45993 Hartree
70	E'	0	0.45993 Hartree
71	A1'	0	0.47938 Hartree
72	A2'	0	0.48949 Hartree
73	E"	0	0.49154 Hartree
74	E"	0	0.49154 Hartree
75	A1'	0	0.51854 Hartree
76	E"	0	0.52613 Hartree
77	E"	0	0.52613 Hartree
78	E'	0	0.54991 Hartree
79	E'	0	0.54991 Hartree
80	E'	0	0.63574 Hartree
81	E'	0	0.63574 Hartree
82	A2"	0	0.70822 Hartree
83	A1'	0	0.75198 Hartree
84	A2'	0	0.79161 Hartree
85	E"	0	0.81538 Hartree
86	E"	0	0.81538 Hartree
87	A1"	0	0.81597 Hartree
88	E'	0	0.82855 Hartree
89	E'	0	0.82855 Hartree
90	E"	0	0.84349 Hartree
91	E"	0	0.84349 Hartree
92	E'	0	0.85155 Hartree
93	E'	0	0.85155 Hartree
94	A1'	0	0.87997 Hartree
95	E"	0	0.90047 Hartree
96	E"	0	0.90047 Hartree
97	E'	0	0.91838 Hartree
98	E'	0	0.91838 Hartree
99	E"	0	0.92515 Hartree
100	E"	0	0.92515 Hartree
101	A2"	0	1.00357 Hartree
102	E'	0	1.01938 Hartree
103	E'	0	1.01938 Hartree
104	A2"	0	1.13178 Hartree
105	A1'	0	1.14228 Hartree
106	E'	0	1.20583 Hartree
107	E'	0	1.20583 Hartree
108	A1'	0	1.27630 Hartree
109	A1'	0	3.22497 Hartree
110	A1'	0	4.17007 Hartree
111	E'	0	4.19737 Hartree
112	E'	0	4.19737 Hartree
113	A2"	0	4.27980 Hartree
114	A1'	0	4.28812 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	1.04675
2	Cl	-0.16233
3	Cl	-0.27989
4	Cl	-0.27989
5	Cl	-0.16233
6	Cl	-0.16233

Natural Atomic Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999986	-75.965612015 Hartree
2	P1 Cor(2s)	1.999990604	-8.148319082 Hartree
3	P1 Val(3s)	1.285807029	-0.570784343 Hartree
4	P1 Ryd(4s)	0.001391990	0.657948091 Hartree
5	P1 Ryd(5s)	0.000016694	2.626713772 Hartree
6	P1 Cor(2p)	1.999990821	-4.944330461 Hartree
7	P1 Val(3p)	0.808594742	-0.265225342 Hartree
8	P1 Ryd(4p)	0.018957860	0.311799151 Hartree
9	P1 Cor(2p)	1.999990821	-4.944330461 Hartree
10	P1 Val(3p)	0.808594742	-0.265225342 Hartree
11	P1 Ryd(4p)	0.018957860	0.311799151 Hartree
12	P1 Cor(2p)	1.999989268	-4.942496900 Hartree
13	P1 Val(3p)	0.878729924	-0.265858288 Hartree
14	P1 Ryd(4p)	0.012378207	0.393968780 Hartree
15	P1 Ryd(3d)	0.024450663	0.635698537 Hartree
16	P1 Ryd(3d)	0.012340456	0.535905806 Hartree
17	P1 Ryd(3d)	0.012340456	0.535905806 Hartree
18	P1 Ryd(3d)	0.024450663	0.635698537 Hartree
19	P1 Ryd(3d)	0.046274268	0.660799510 Hartree
20	Cl2 Cor(1s)	1.999999995	-101.529579659 Hartree
21	Cl2 Cor(2s)	1.999993125	-9.585128384 Hartree
22	Cl2 Val(3s)	1.895986093	-0.798024070 Hartree
23	Cl2 Ryd(4s)	0.002695675	0.662357601 Hartree
24	Cl2 Ryd(5s)	0.000013426	4.197067127 Hartree
25	Cl2 Cor(2p)	1.999996022	-7.271696811 Hartree
26	Cl2 Val(3p)	1.894822073	-0.368060286 Hartree
27	Cl2 Ryd(4p)	0.000218588	0.483086678 Hartree
28	Cl2 Cor(2p)	1.999992336	-7.281046188 Hartree
29	Cl2 Val(3p)	1.385541311	-0.367990935 Hartree
30	Cl2 Ryd(4p)	0.001563985	0.519773664 Hartree
31	Cl2 Cor(2p)	1.999996620	-7.269862747 Hartree
32	Cl2 Val(3p)	1.970049864	-0.367215746 Hartree
33	Cl2 Ryd(4p)	0.001055784	0.489401050 Hartree
34	Cl2 Ryd(3d)	0.002077609	0.850134444 Hartree
35	Cl2 Ryd(3d)	0.000046154	0.817095623 Hartree
36	Cl2 Ryd(3d)	0.001757719	0.849744917 Hartree
37	Cl2 Ryd(3d)	0.004533322	0.922647883 Hartree
38	Cl2 Ryd(3d)	0.001985629	0.863073685 Hartree
39	Cl3 Cor(1s)	1.999999994	-101.489072122 Hartree
40	Cl3 Cor(2s)	1.999992891	-9.540930335 Hartree
41	Cl3 Val(3s)	1.917225480	-0.769009814 Hartree
42	Cl3 Ryd(4s)	0.001886202	0.588483516 Hartree
43	Cl3 Ryd(5s)	0.000011243	4.238975064 Hartree
44	Cl3 Cor(2p)	1.999997285	-7.228586942 Hartree
45	Cl3 Val(3p)	1.965470610	-0.336121838 Hartree
46	Cl3 Ryd(4p)	0.000525458	0.495182576 Hartree
47	Cl3 Cor(2p)	1.999997285	-7.228586942 Hartree
48	Cl3 Val(3p)	1.965470610	-0.336121838 Hartree
49	Cl3 Ryd(4p)	0.000525458	0.495182576 Hartree
50	Cl3 Cor(2p)	1.999993337	-7.238186323 Hartree
51	Cl3 Val(3p)	1.419565811	-0.329608331 Hartree
52	Cl3 Ryd(4p)	0.001202184	0.551998478 Hartree
53	Cl3 Ryd(3d)	0.000101279	0.863179009 Hartree
54	Cl3 Ryd(3d)	0.001247831	0.866477465 Hartree
55	Cl3 Ryd(3d)	0.001247831	0.866477465 Hartree
56	Cl3 Ryd(3d)	0.000101279	0.863179009 Hartree
57	Cl3 Ryd(3d)	0.005326411	0.962334236 Hartree
58	Cl4 Cor(1s)	1.999999994	-101.489072122 Hartree
59	Cl4 Cor(2s)	1.999992891	-9.540930335 Hartree
60	Cl4 Val(3s)	1.917225480	-0.769009814 Hartree
61	Cl4 Ryd(4s)	0.001886202	0.588483516 Hartree
62	Cl4 Ryd(5s)	0.000011243	4.238975064 Hartree
63	Cl4 Cor(2p)	1.999997285	-7.228586942 Hartree
64	Cl4 Val(3p)	1.965470610	-0.336121838 Hartree
65	Cl4 Ryd(4p)	0.000525458	0.495182576 Hartree
66	Cl4 Cor(2p)	1.999997285	-7.228586942 Hartree
67	Cl4 Val(3p)	1.965470610	-0.336121838 Hartree
68	Cl4 Ryd(4p)	0.000525458	0.495182576 Hartree
69	Cl4 Cor(2p)	1.999993337	-7.238186323 Hartree
70	Cl4 Val(3p)	1.419565811	-0.329608331 Hartree
71	Cl4 Ryd(4p)	0.001202184	0.551998478 Hartree
72	Cl4 Ryd(3d)	0.000101279	0.863179009 Hartree
73	Cl4 Ryd(3d)	0.001247831	0.866477465 Hartree
74	Cl4 Ryd(3d)	0.001247831	0.866477465 Hartree
75	Cl4 Ryd(3d)	0.000101279	0.863179009 Hartree
76	Cl4 Ryd(3d)	0.005326411	0.962334236 Hartree
77	Cl5 Cor(1s)	1.999999995	-101.529579659 Hartree
78	Cl5 Cor(2s)	1.999993125	-9.585128384 Hartree
79	Cl5 Val(3s)	1.895986093	-0.798024070 Hartree
80	Cl5 Ryd(4s)	0.002695675	0.662357601 Hartree
81	Cl5 Ryd(5s)	0.000013426	4.197067127 Hartree
82	Cl5 Cor(2p)	1.999993257	-7.278708844 Hartree
83	Cl5 Val(3p)	1.512861502	-0.368008273 Hartree
84	Cl5 Ryd(4p)	0.001227636	0.510601917 Hartree
85	Cl5 Cor(2p)	1.999995100	-7.274034155 Hartree
86	Cl5 Val(3p)	1.767501882	-0.368042948 Hartree
87	Cl5 Ryd(4p)	0.000554937	0.492258425 Hartree
88	Cl5 Cor(2p)	1.999996620	-7.269862747 Hartree
89	Cl5 Val(3p)	1.970049864	-0.367215746 Hartree
90	Cl5 Ryd(4p)	0.001055784	0.489401050 Hartree
91	Cl5 Ryd(3d)	0.003919394	0.904519523 Hartree
92	Cl5 Ryd(3d)	0.001329828	0.841582593 Hartree
93	Cl5 Ryd(3d)	0.000474045	0.825257946 Hartree
94	Cl5 Ryd(3d)	0.002691538	0.868262804 Hartree
95	Cl5 Ryd(3d)	0.001985629	0.863073685 Hartree
96	Cl6 Cor(1s)	1.999999995	-101.529579661 Hartree
97	Cl6 Cor(2s)	1.999993125	-9.585128382 Hartree
98	Cl6 Val(3s)	1.895986093	-0.798024070 Hartree
99	Cl6 Ryd(4s)	0.002695675	0.662357601 Hartree
100	Cl6 Ryd(5s)	0.000013426	4.197067127 Hartree
101	Cl6 Cor(2p)	1.999993257	-7.278708844 Hartree
102	Cl6 Val(3p)	1.512861502	-0.368008273 Hartree
103	Cl6 Ryd(4p)	0.001227636	0.510601917 Hartree
104	Cl6 Cor(2p)	1.999995100	-7.274034155 Hartree
105	Cl6 Val(3p)	1.767501882	-0.368042948 Hartree
106	Cl6 Ryd(4p)	0.000554937	0.492258425 Hartree
107	Cl6 Cor(2p)	1.999996620	-7.269862747 Hartree
108	Cl6 Val(3p)	1.970049864	-0.367215746 Hartree
109	Cl6 Ryd(4p)	0.001055784	0.489401050 Hartree
110	Cl6 Ryd(3d)	0.003919394	0.904519523 Hartree
111	Cl6 Ryd(3d)	0.001329828	0.841582593 Hartree
112	Cl6 Ryd(3d)	0.000474045	0.825257946 Hartree
113	Cl6 Ryd(3d)	0.002691538	0.868262804 Hartree
114	Cl6 Ryd(3d)	0.001985629	0.863073685 Hartree

Natural Hybrid Orbitals

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999986	-75.965612015 Hartree
2	CR(2)P1 s(100.00%)	1.999990604	-8.148319082 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999990821	-4.944330461 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999990821	-4.944330461 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999989268	-4.942496900 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999995	-101.529579659 Hartree
7	CR(2)Cl2 s(100.00%)	1.999993125	-9.585128384 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996022	-7.271696811 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999992336	-7.281046188 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999996620	-7.269862747 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999994	-101.489072122 Hartree
12	CR(2)Cl3 s(100.00%)	1.999992891	-9.540930335 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999997285	-7.228586942 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999997285	-7.228586942 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999993337	-7.238186323 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999994	-101.489072122 Hartree
17	CR(2)Cl4 s(100.00%)	1.999992891	-9.540930335 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999997285	-7.228586942 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999997285	-7.228586942 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999993337	-7.238186323 Hartree
21	CR(1)Cl5 s(100.00%)	1.999999995	-101.529579659 Hartree
22	CR(2)Cl5 s(100.00%)	1.999993125	-9.585128384 Hartree
23	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999993257	-7.278708844 Hartree
24	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999995100	-7.274034155 Hartree
25	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999996620	-7.269862747 Hartree
26	CR(1)Cl6 s(100.00%)	1.999999995	-101.529579661 Hartree
27	CR(2)Cl6 s(100.00%)	1.999993125	-9.585128382 Hartree
28	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999993257	-7.278708844 Hartree
29	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999995100	-7.274034155 Hartree
30	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999996620	-7.269862747 Hartree
31	LP(1)Cl2 s(87.31%)p0.15(12.69%)d0.00(0.00%)	1.982303447	-0.755275065 Hartree
32	LP(2)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.971114088	-0.367422979 Hartree
33	LP(3)Cl2 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.896545939	-0.368100022 Hartree
34	LP(1)Cl3 s(89.33%)p0.12(10.67%)d0.00(0.00%)	1.984429425	-0.730823000 Hartree
35	LP(2)Cl3 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.966335815	-0.336335374 Hartree
36	LP(3)Cl3 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.966335815	-0.336335374 Hartree
37	LP(1)Cl4 s(89.33%)p0.12(10.67%)d0.00(0.00%)	1.984429425	-0.730823000 Hartree
38	LP(2)Cl4 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.966335815	-0.336335374 Hartree
39	LP(3)Cl4 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.966335815	-0.336335374 Hartree
40	LP(1)Cl5 s(87.31%)p0.15(12.69%)d0.00(0.00%)	1.982303447	-0.755275065 Hartree
41	LP(2)Cl5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.971114088	-0.367422979 Hartree
42	LP(3)Cl5 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.896545939	-0.368100022 Hartree
43	LP(1)Cl6 s(87.31%)p0.15(12.69%)d0.00(0.00%)	1.982303447	-0.755275065 Hartree
44	LP(2)Cl6 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.971114088	-0.367422979 Hartree
45	LP(3)Cl6 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.896545939	-0.368100022 Hartree
46	BD(1)P1(Cl2) 1s(21.10%)p3.11(65.63%)d0.63(13.27%)	0.812215023	-0.200444413 Hartree
47	BD(1)Cl2(P1) 2s(12.66%)p6.86(86.82%)d0.04(0.52%)	1.305444646	-0.403436556 Hartree
48	BD(1)P1(Cl3) 1s(18.43%)p2.71(50.00%)d1.71(31.57%)	0.692181440	-0.029765614 Hartree
49	BD(1)Cl3(P1) 3s(10.64%)p8.36(88.94%)d0.04(0.42%)	1.357619895	-0.362986319 Hartree
50	BD(1)P1(Cl4) 1s(18.43%)p2.71(50.00%)d1.71(31.57%)	0.692181440	-0.029765614 Hartree
51	BD(1)Cl4(P1) 4s(10.64%)p8.36(88.94%)d0.04(0.42%)	1.357619895	-0.362986319 Hartree
52	BD(1)P1(Cl5) 1s(21.10%)p3.11(65.63%)d0.63(13.27%)	0.812215023	-0.200444413 Hartree
53	BD(1)Cl5(P1) 5s(12.66%)p6.86(86.82%)d0.04(0.52%)	1.305444646	-0.403436556 Hartree
54	BD(1)P1(Cl6) 1s(21.10%)p3.11(65.63%)d0.63(13.27%)	0.812215023	-0.200444413 Hartree
55	BD(1)Cl6(P1) 6s(12.66%)p6.86(86.82%)d0.04(0.52%)	1.305444646	-0.403436556 Hartree
56	RY(1)P1 s(0.00%)p1.00(44.55%)d1.24(55.45%)	0.039976838	0.395060663 Hartree
57	RY(2)P1 s(0.00%)p1.00(44.55%)d1.24(55.45%)	0.039976838	0.395060663 Hartree
58	RY(3)P1 s(0.00%)p1.00(100.00%)	0.012604509	0.394075036 Hartree
59	RY(4)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.012340456	0.535905806 Hartree
60	RY(5)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.012340456	0.535905806 Hartree
61	RY(6)P1 s(0.00%)p1.00(57.00%)d0.75(43.00%)	0.006843098	0.530092004 Hartree
62	RY(7)P1 s(0.00%)p1.00(57.00%)d0.75(43.00%)	0.006843098	0.530092004 Hartree
63	RY(8)P1 s(99.89%)p0.00(0.00%)d0.00(0.11%)	0.001350318	0.687186794 Hartree
64	RY(9)P1 s(99.97%)p0.00(0.00%)d0.00(0.03%)	0.000001994	2.596629516 Hartree
65	RY(1)Cl2 s(68.87%)p0.40(27.68%)d0.05(3.45%)	0.004272713	0.712031278 Hartree
66	RY(2)Cl2 s(0.00%)p1.00(50.05%)d1.00(49.95%)	0.001418516	0.588454156 Hartree
67	RY(3)Cl2 s(0.00%)p1.00(31.80%)d2.14(68.20%)	0.000541483	0.650600933 Hartree
68	RY(4)Cl2 s(0.00%)p1.00(50.00%)d1.00(50.00%)	0.000330762	0.750899043 Hartree
69	RY(5)Cl2 s(2.54%)p0.09(0.24%)d38.21(97.22%)	0.000169299	0.941578767 Hartree
70	RY(6)Cl2 s(8.69%)p0.51(4.41%)d9.99(86.90%)	0.000119040	0.847614794 Hartree
71	RY(7)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000046154	0.817095623 Hartree
72	RY(8)Cl2 s(0.00%)p1.00(68.29%)d0.46(31.71%)	0.000030848	0.682659925 Hartree
73	RY(9)Cl2 s(28.00%)p2.24(62.65%)d0.33(9.36%)	0.000009986	0.732174804 Hartree
74	RY(10)Cl2 s(91.92%)p0.06(5.52%)d0.03(2.56%)	0.000000312	3.924216932 Hartree
75	RY(1)Cl3 s(67.32%)p0.41(27.39%)d0.08(5.29%)	0.003063228	0.644457504 Hartree
76	RY(2)Cl3 s(0.00%)p1.00(48.44%)d1.06(51.56%)	0.000729930	0.625127078 Hartree
77	RY(3)Cl3 s(0.00%)p1.00(48.44%)d1.06(51.56%)	0.000729930	0.625127078 Hartree
78	RY(4)Cl3 s(0.00%)p1.00(36.33%)d1.75(63.67%)	0.000256513	0.781171112 Hartree
79	RY(5)Cl3 s(0.00%)p1.00(36.33%)d1.75(63.67%)	0.000256513	0.781171112 Hartree
80	RY(6)Cl3 s(4.58%)p5.37(24.62%)d15.45(70.80%)	0.000058806	1.055280507 Hartree
81	RY(7)Cl3 s(32.37%)p1.42(45.90%)d0.67(21.73%)	0.000045309	0.511591925 Hartree
82	RY(8)Cl3 s(0.00%)p1.00(15.27%)d5.55(84.73%)	0.000022921	0.818754396 Hartree
83	RY(9)Cl3 s(0.00%)p1.00(15.27%)d5.55(84.73%)	0.000022921	0.818754396 Hartree
84	RY(10)Cl3 s(95.76%)p0.03(2.49%)d0.02(1.76%)	0.000000668	4.125652533 Hartree
85	RY(1)Cl4 s(67.32%)p0.41(27.39%)d0.08(5.29%)	0.003063228	0.644457504 Hartree
86	RY(2)Cl4 s(0.00%)p1.00(48.44%)d1.06(51.56%)	0.000729930	0.625127078 Hartree
87	RY(3)Cl4 s(0.00%)p1.00(48.44%)d1.06(51.56%)	0.000729930	0.625127078 Hartree
88	RY(4)Cl4 s(0.00%)p1.00(36.33%)d1.75(63.67%)	0.000256513	0.781171112 Hartree
89	RY(5)Cl4 s(0.00%)p1.00(36.33%)d1.75(63.67%)	0.000256513	0.781171112 Hartree
90	RY(6)Cl4 s(4.58%)p5.37(24.62%)d15.45(70.80%)	0.000058806	1.055280506 Hartree
91	RY(7)Cl4 s(32.37%)p1.42(45.90%)d0.67(21.73%)	0.000045309	0.511591925 Hartree
92	RY(8)Cl4 s(0.00%)p1.00(15.27%)d5.55(84.73%)	0.000022921	0.818754396 Hartree
93	RY(9)Cl4 s(0.00%)p1.00(15.27%)d5.55(84.73%)	0.000022921	0.818754396 Hartree
94	RY(10)Cl4 s(95.76%)p0.03(2.49%)d0.02(1.76%)	0.000000668	4.125652534 Hartree
95	RY(1)Cl5 s(68.87%)p0.40(27.68%)d0.05(3.45%)	0.004272713	0.712031278 Hartree
96	RY(2)Cl5 s(0.00%)p1.00(50.05%)d1.00(49.95%)	0.001418516	0.588454156 Hartree
97	RY(3)Cl5 s(0.00%)p1.00(31.80%)d2.14(68.20%)	0.000541483	0.650600933 Hartree
98	RY(4)Cl5 s(0.00%)p1.00(50.00%)d1.00(50.00%)	0.000330762	0.750899043 Hartree
99	RY(5)Cl5 s(2.54%)p0.09(0.24%)d38.21(97.22%)	0.000169299	0.941578767 Hartree
100	RY(6)Cl5 s(8.69%)p0.51(4.41%)d9.99(86.90%)	0.000119040	0.847614794 Hartree
101	RY(7)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000046154	0.817095623 Hartree
102	RY(8)Cl5 s(0.00%)p1.00(68.29%)d0.46(31.71%)	0.000030848	0.682659925 Hartree
103	RY(9)Cl5 s(28.00%)p2.24(62.65%)d0.33(9.36%)	0.000009986	0.732174802 Hartree
104	RY(10)Cl5 s(91.92%)p0.06(5.52%)d0.03(2.56%)	0.000000312	3.924216934 Hartree
105	RY(1)Cl6 s(68.87%)p0.40(27.68%)d0.05(3.45%)	0.004272713	0.712031278 Hartree
106	RY(2)Cl6 s(0.00%)p1.00(50.05%)d1.00(49.95%)	0.001418516	0.588454156 Hartree
107	RY(3)Cl6 s(0.00%)p1.00(31.80%)d2.14(68.20%)	0.000541483	0.650600933 Hartree
108	RY(4)Cl6 s(0.00%)p1.00(50.00%)d1.00(50.00%)	0.000330762	0.750899043 Hartree
109	RY(5)Cl6 s(2.54%)p0.09(0.24%)d38.21(97.22%)	0.000169299	0.941578767 Hartree
110	RY(6)Cl6 s(8.69%)p0.51(4.41%)d9.99(86.90%)	0.000119040	0.847614794 Hartree
111	RY(7)Cl6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000046154	0.817095623 Hartree
112	RY(8)Cl6 s(0.00%)p1.00(68.29%)d0.46(31.71%)	0.000030848	0.682659925 Hartree
113	RY(9)Cl6 s(28.00%)p2.24(62.65%)d0.33(9.36%)	0.000009986	0.732174802 Hartree
114	RY(10)Cl6 s(91.92%)p0.06(5.52%)d0.03(2.56%)	0.000000312	3.924216935 Hartree

Natural Bond Orbitals

Display Range		- / 114
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	1	1.999999986	-75.965612015 Hartree
2	CR(2)P1	2	1.999990604	-8.148319082 Hartree
3	CR(3)P1	3	1.999990821	-4.944330461 Hartree
4	CR(4)P1	4	1.999990821	-4.944330461 Hartree
5	CR(5)P1	5	1.999989268	-4.942496900 Hartree
6	CR(1)Cl2	6	1.999999995	-101.529579659 Hartree
7	CR(2)Cl2	7	1.999993125	-9.585128384 Hartree
8	CR(3)Cl2	8	1.999996022	-7.271696811 Hartree
9	CR(4)Cl2	9	1.999992336	-7.281046188 Hartree
10	CR(5)Cl2	10	1.999996620	-7.269862747 Hartree
11	CR(1)Cl3	11	1.999999994	-101.489072122 Hartree
12	CR(2)Cl3	12	1.999992891	-9.540930335 Hartree
13	CR(3)Cl3	13	1.999997285	-7.228586942 Hartree
14	CR(4)Cl3	14	1.999997285	-7.228586942 Hartree
15	CR(5)Cl3	15	1.999993337	-7.238186323 Hartree
16	CR(1)Cl4	16	1.999999994	-101.489072122 Hartree
17	CR(2)Cl4	17	1.999992891	-9.540930335 Hartree
18	CR(3)Cl4	18	1.999997285	-7.228586942 Hartree
19	CR(4)Cl4	19	1.999997285	-7.228586942 Hartree
20	CR(5)Cl4	20	1.999993337	-7.238186323 Hartree
21	CR(1)Cl5	21	1.999999995	-101.529579659 Hartree
22	CR(2)Cl5	22	1.999993125	-9.585128384 Hartree
23	CR(3)Cl5	23	1.999993257	-7.278708844 Hartree
24	CR(4)Cl5	24	1.999995100	-7.274034155 Hartree
25	CR(5)Cl5	25	1.999996620	-7.269862747 Hartree
26	CR(1)Cl6	26	1.999999995	-101.529579661 Hartree
27	CR(2)Cl6	27	1.999993125	-9.585128382 Hartree
28	CR(3)Cl6	28	1.999993257	-7.278708844 Hartree
29	CR(4)Cl6	29	1.999995100	-7.274034155 Hartree
30	CR(5)Cl6	30	1.999996620	-7.269862747 Hartree
31	LP(1)Cl2	31	1.982303447	-0.755275065 Hartree
32	LP(2)Cl2	32	1.971114088	-0.367422979 Hartree
33	LP(3)Cl2	33	1.896545939	-0.368100022 Hartree
34	LP(1)Cl3	34	1.984429425	-0.730823000 Hartree
35	LP(2)Cl3	35	1.966335815	-0.336335374 Hartree
36	LP(3)Cl3	36	1.966335815	-0.336335374 Hartree
37	LP(1)Cl4	37	1.984429425	-0.730823000 Hartree
38	LP(2)Cl4	38	1.966335815	-0.336335374 Hartree
39	LP(3)Cl4	39	1.966335815	-0.336335374 Hartree
40	LP(1)Cl5	40	1.982303447	-0.755275065 Hartree
41	LP(2)Cl5	41	1.971114088	-0.367422979 Hartree
42	LP(3)Cl5	42	1.896545939	-0.368100022 Hartree
43	LP(1)Cl6	43	1.982303447	-0.755275065 Hartree
44	LP(2)Cl6	44	1.971114088	-0.367422979 Hartree
45	LP(3)Cl6	45	1.896545939	-0.368100022 Hartree
46	BD(1)P1-Cl2	46, 47	1.907994674	-0.612838651 Hartree
47	BD(1)P1-Cl3	48, 49	1.836301475	-0.500834612 Hartree
48	BD(1)P1-Cl4	50, 51	1.836301475	-0.500834612 Hartree
49	BD(1)P1-Cl5	52, 53	1.907994674	-0.612838651 Hartree
50	BD(1)P1-Cl6	54, 55	1.907994674	-0.612838651 Hartree
51	BD*(1)P1-Cl2		0.209664994	0.008957681 Hartree
52	BD*(1)P1-Cl3		0.213499860	0.108082679 Hartree
53	BD*(1)P1-Cl4		0.213499860	0.108082679 Hartree
54	BD*(1)P1-Cl5		0.209664994	0.008957681 Hartree
55	BD*(1)P1-Cl6		0.209664994	0.008957681 Hartree
56	RY(1)P1	56	0.039976838	0.395060663 Hartree
57	RY(2)P1	57	0.039976838	0.395060663 Hartree
58	RY(3)P1	58	0.012604509	0.394075036 Hartree
59	RY(4)P1	59	0.012340456	0.535905806 Hartree
60	RY(5)P1	60	0.012340456	0.535905806 Hartree
61	RY(6)P1	61	0.006843098	0.530092004 Hartree
62	RY(7)P1	62	0.006843098	0.530092004 Hartree
63	RY(8)P1	63	0.001350318	0.687186794 Hartree
64	RY(9)P1	64	0.000001994	2.596629516 Hartree
65	RY(1)Cl2	65	0.004272713	0.712031278 Hartree
66	RY(2)Cl2	66	0.001418516	0.588454156 Hartree
67	RY(3)Cl2	67	0.000541483	0.650600933 Hartree
68	RY(4)Cl2	68	0.000330762	0.750899043 Hartree
69	RY(5)Cl2	69	0.000169299	0.941578767 Hartree
70	RY(6)Cl2	70	0.000119040	0.847614794 Hartree
71	RY(7)Cl2	71	0.000046154	0.817095623 Hartree
72	RY(8)Cl2	72	0.000030848	0.682659925 Hartree
73	RY(9)Cl2	73	0.000009986	0.732174804 Hartree
74	RY(10)Cl2	74	0.000000312	3.924216932 Hartree
75	RY(1)Cl3	75	0.003063228	0.644457504 Hartree
76	RY(2)Cl3	76	0.000729930	0.625127078 Hartree
77	RY(3)Cl3	77	0.000729930	0.625127078 Hartree
78	RY(4)Cl3	78	0.000256513	0.781171112 Hartree
79	RY(5)Cl3	79	0.000256513	0.781171112 Hartree
80	RY(6)Cl3	80	0.000058806	1.055280507 Hartree
81	RY(7)Cl3	81	0.000045309	0.511591925 Hartree
82	RY(8)Cl3	82	0.000022921	0.818754396 Hartree
83	RY(9)Cl3	83	0.000022921	0.818754396 Hartree
84	RY(10)Cl3	84	0.000000668	4.125652533 Hartree
85	RY(1)Cl4	85	0.003063228	0.644457504 Hartree
86	RY(2)Cl4	86	0.000729930	0.625127078 Hartree
87	RY(3)Cl4	87	0.000729930	0.625127078 Hartree
88	RY(4)Cl4	88	0.000256513	0.781171112 Hartree
89	RY(5)Cl4	89	0.000256513	0.781171112 Hartree
90	RY(6)Cl4	90	0.000058806	1.055280506 Hartree
91	RY(7)Cl4	91	0.000045309	0.511591925 Hartree
92	RY(8)Cl4	92	0.000022921	0.818754396 Hartree
93	RY(9)Cl4	93	0.000022921	0.818754396 Hartree
94	RY(10)Cl4	94	0.000000668	4.125652534 Hartree
95	RY(1)Cl5	95	0.004272713	0.712031278 Hartree
96	RY(2)Cl5	96	0.001418516	0.588454156 Hartree
97	RY(3)Cl5	97	0.000541483	0.650600933 Hartree
98	RY(4)Cl5	98	0.000330762	0.750899043 Hartree
99	RY(5)Cl5	99	0.000169299	0.941578767 Hartree
100	RY(6)Cl5	100	0.000119040	0.847614794 Hartree
101	RY(7)Cl5	101	0.000046154	0.817095623 Hartree
102	RY(8)Cl5	102	0.000030848	0.682659925 Hartree
103	RY(9)Cl5	103	0.000009986	0.732174802 Hartree
104	RY(10)Cl5	104	0.000000312	3.924216934 Hartree
105	RY(1)Cl6	105	0.004272713	0.712031278 Hartree
106	RY(2)Cl6	106	0.001418516	0.588454156 Hartree
107	RY(3)Cl6	107	0.000541483	0.650600933 Hartree
108	RY(4)Cl6	108	0.000330762	0.750899043 Hartree
109	RY(5)Cl6	109	0.000169299	0.941578767 Hartree
110	RY(6)Cl6	110	0.000119040	0.847614794 Hartree
111	RY(7)Cl6	111	0.000046154	0.817095623 Hartree
112	RY(8)Cl6	112	0.000030848	0.682659925 Hartree
113	RY(9)Cl6	113	0.000009986	0.732174802 Hartree
114	RY(10)Cl6	114	0.000000312	3.924216935 Hartree

Quote

THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.