WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	Cl₃P
Symmetry	C3V
Basis	6-311+G(2d,p)
RB3LYP Energy	-1722.13262043 Hartree
Dipole Moment	0.7633 Debye
Server	batch (306202)
CPU time	9.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.4891137	0.08302789592
b	2.4891137	0.08302789592
c	1.3939296	0.04649648658

Partial Charges

Atom	Symbol	Charge
1	P	-0.006889
2	Cl	0.002296
3	Cl	0.002296
4	Cl	0.002296

Molecular Orbitals

Display Range		- / 140
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.58005 Hartree
2	E	2	-101.58005 Hartree
3	E	2	-101.58005 Hartree
4	A1	2	-77.19883 Hartree
5	A1	2	-9.49400 Hartree
6	E	2	-9.49399 Hartree
7	E	2	-9.49399 Hartree
8	E	2	-7.25740 Hartree
9	E	2	-7.25740 Hartree
10	A1	2	-7.25740 Hartree
11	A2	2	-7.24948 Hartree
12	E	2	-7.24948 Hartree
13	E	2	-7.24948 Hartree
14	E	2	-7.24922 Hartree
15	E	2	-7.24922 Hartree
16	A1	2	-7.24922 Hartree
17	A1	2	-6.68277 Hartree
18	E	2	-4.84432 Hartree
19	E	2	-4.84432 Hartree
20	A1	2	-4.83939 Hartree
21	A1	2	-0.90474 Hartree
22	E	2	-0.84735 Hartree
23	E	2	-0.84735 Hartree
24	A1	2	-0.62396 Hartree
25	E	2	-0.46268 Hartree
26	E	2	-0.46268 Hartree
27	A1	2	-0.41903 Hartree
28	E	2	-0.37304 Hartree
29	E	2	-0.37304 Hartree
30	E	2	-0.34377 Hartree
31	E	2	-0.34377 Hartree
32	A2	2	-0.33377 Hartree
33	A1	2	-0.30304 Hartree
34	A1	0	-0.07654 Hartree
35	E	0	-0.06942 Hartree
36	E	0	-0.06942 Hartree
37	A1	0	0.00174 Hartree
38	A1	0	0.03358 Hartree
39	E	0	0.03616 Hartree
40	E	0	0.03616 Hartree
41	E	0	0.06261 Hartree
42	E	0	0.06261 Hartree
43	E	0	0.08287 Hartree
44	E	0	0.08287 Hartree
45	A1	0	0.08550 Hartree
46	A1	0	0.11179 Hartree
47	A2	0	0.11715 Hartree
48	E	0	0.12479 Hartree
49	E	0	0.12479 Hartree
50	E	0	0.14731 Hartree
51	E	0	0.14731 Hartree
52	A1	0	0.16960 Hartree
53	E	0	0.20278 Hartree
54	E	0	0.20278 Hartree
55	E	0	0.22591 Hartree
56	E	0	0.22591 Hartree
57	A1	0	0.22909 Hartree
58	A1	0	0.26308 Hartree
59	E	0	0.34573 Hartree
60	E	0	0.34573 Hartree
61	A1	0	0.39755 Hartree
62	A2	0	0.42043 Hartree
63	E	0	0.42217 Hartree
64	E	0	0.42217 Hartree
65	E	0	0.44034 Hartree
66	E	0	0.44034 Hartree
67	A2	0	0.44102 Hartree
68	A1	0	0.44605 Hartree
69	E	0	0.44774 Hartree
70	E	0	0.44774 Hartree
71	A1	0	0.45014 Hartree
72	E	0	0.46927 Hartree
73	E	0	0.46927 Hartree
74	E	0	0.53893 Hartree
75	E	0	0.53893 Hartree
76	A2	0	0.58749 Hartree
77	E	0	0.61656 Hartree
78	E	0	0.61656 Hartree
79	A1	0	0.61682 Hartree
80	E	0	0.67343 Hartree
81	E	0	0.67343 Hartree
82	A1	0	0.70256 Hartree
83	A1	0	0.73250 Hartree
84	E	0	0.73812 Hartree
85	E	0	0.73812 Hartree
86	E	0	1.08764 Hartree
87	E	0	1.08764 Hartree
88	A1	0	1.14538 Hartree
89	A1	0	1.58467 Hartree
90	E	0	1.66700 Hartree
91	E	0	1.66700 Hartree
92	A1	0	1.88446 Hartree
93	E	0	1.89964 Hartree
94	E	0	1.89964 Hartree
95	E	0	2.03750 Hartree
96	E	0	2.03750 Hartree
97	A2	0	2.20404 Hartree
98	E	0	2.20647 Hartree
99	E	0	2.20647 Hartree
100	A1	0	2.23154 Hartree
101	E	0	2.23504 Hartree
102	E	0	2.23504 Hartree
103	E	0	2.29395 Hartree
104	E	0	2.29395 Hartree
105	A1	0	2.30687 Hartree
106	A2	0	2.31964 Hartree
107	E	0	2.33503 Hartree
108	E	0	2.33503 Hartree
109	A1	0	2.34388 Hartree
110	E	0	2.37657 Hartree
111	E	0	2.37657 Hartree
112	E	0	2.43579 Hartree
113	E	0	2.43579 Hartree
114	A2	0	2.44928 Hartree
115	A1	0	2.52136 Hartree
116	E	0	2.57073 Hartree
117	E	0	2.57073 Hartree
118	A1	0	2.67770 Hartree
119	E	0	2.70897 Hartree
120	E	0	2.70897 Hartree
121	A1	0	6.75842 Hartree
122	E	0	9.66470 Hartree
123	E	0	9.66470 Hartree
124	A1	0	9.74731 Hartree
125	A1	0	13.79593 Hartree
126	E	0	13.92660 Hartree
127	E	0	13.92660 Hartree
128	A1	0	25.81911 Hartree
129	A2	0	25.82162 Hartree
130	E	0	25.82596 Hartree
131	E	0	25.82596 Hartree
132	E	0	25.85214 Hartree
133	E	0	25.85214 Hartree
134	A1	0	26.43385 Hartree
135	E	0	26.45721 Hartree
136	E	0	26.45721 Hartree
137	A1	0	162.88157 Hartree
138	E	0	215.65008 Hartree
139	E	0	215.65008 Hartree
140	A1	0	215.75477 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	0.79714
2	Cl	-0.26571
3	Cl	-0.26571
4	Cl	-0.26571

Natural Atomic Orbitals

Display Range		- / 140
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999956	-77.044788590 Hartree
2	P1 Cor(2s)	1.999978251	-6.836216530 Hartree
3	P1 Val(3s)	1.746375812	-0.543093496 Hartree
4	P1 Ryd(4s)	0.009474873	0.632522398 Hartree
5	P1 Ryd(5s)	0.000040758	0.978221149 Hartree
6	P1 Ryd(6s)	0.000004090	19.712119816 Hartree
7	P1 Ryd(7s)	0.000000032	148.970661341 Hartree
8	P1 Cor(2p)	1.999990583	-4.844279808 Hartree
9	P1 Val(3p)	0.630496026	-0.196840760 Hartree
10	P1 Ryd(4p)	0.007140163	0.546913850 Hartree
11	P1 Ryd(5p)	0.000414478	0.414558584 Hartree
12	P1 Ryd(6p)	0.000215468	2.916977597 Hartree
13	P1 Ryd(7p)	0.000003491	11.960408021 Hartree
14	P1 Cor(2p)	1.999990583	-4.844279808 Hartree
15	P1 Val(3p)	0.630496026	-0.196840760 Hartree
16	P1 Ryd(4p)	0.007140163	0.546913850 Hartree
17	P1 Ryd(5p)	0.000414478	0.414558584 Hartree
18	P1 Ryd(6p)	0.000215468	2.916977598 Hartree
19	P1 Ryd(7p)	0.000003491	11.960408022 Hartree
20	P1 Cor(2p)	1.999986824	-4.839767916 Hartree
21	P1 Val(3p)	1.072874937	-0.226346458 Hartree
22	P1 Ryd(4p)	0.003771930	0.522338517 Hartree
23	P1 Ryd(5p)	0.000781157	0.542122121 Hartree
24	P1 Ryd(6p)	0.000374694	2.836196358 Hartree
25	P1 Ryd(7p)	0.000007354	11.870018041 Hartree
26	P1 Ryd(3d)	0.020565302	0.421288748 Hartree
27	P1 Ryd(4d)	0.000026574	2.064542757 Hartree
28	P1 Ryd(3d)	0.019069882	0.442871210 Hartree
29	P1 Ryd(4d)	0.000034981	2.260439681 Hartree
30	P1 Ryd(3d)	0.019069882	0.442871210 Hartree
31	P1 Ryd(4d)	0.000034981	2.260439681 Hartree
32	P1 Ryd(3d)	0.020565302	0.421288748 Hartree
33	P1 Ryd(4d)	0.000026574	2.064542757 Hartree
34	P1 Ryd(3d)	0.013237221	0.350880289 Hartree
35	P1 Ryd(4d)	0.000037137	1.924177866 Hartree
36	Cl2 Cor(1s)	1.999999998	-101.362714053 Hartree
37	Cl2 Cor(2s)	1.999988779	-9.711180722 Hartree
38	Cl2 Val(3s)	1.919269493	-0.792126437 Hartree
39	Cl2 Ryd(4s)	0.001676232	0.458022223 Hartree
40	Cl2 Ryd(5s)	0.000158810	1.831369308 Hartree
41	Cl2 Ryd(6s)	0.000001346	17.493752205 Hartree
42	Cl2 Ryd(7s)	0.000000000	207.165930228 Hartree
43	Cl2 Cor(2p)	1.999999627	-7.249475534 Hartree
44	Cl2 Val(3p)	1.930611280	-0.350002048 Hartree
45	Cl2 Ryd(4p)	0.000565253	0.277023612 Hartree
46	Cl2 Ryd(5p)	0.000112375	0.423745123 Hartree
47	Cl2 Ryd(6p)	0.000002859	2.204529097 Hartree
48	Cl2 Ryd(7p)	0.000001102	25.799039410 Hartree
49	Cl2 Cor(2p)	1.999999293	-7.255932520 Hartree
50	Cl2 Val(3p)	1.541250328	-0.344630076 Hartree
51	Cl2 Ryd(4p)	0.001718005	0.363438603 Hartree
52	Cl2 Ryd(5p)	0.000129652	0.534342054 Hartree
53	Cl2 Ryd(6p)	0.000034315	2.355238196 Hartree
54	Cl2 Ryd(7p)	0.000001908	25.673085805 Hartree
55	Cl2 Cor(2p)	1.999999524	-7.250716519 Hartree
56	Cl2 Val(3p)	1.852215984	-0.348230865 Hartree
57	Cl2 Ryd(4p)	0.001016029	0.281201010 Hartree
58	Cl2 Ryd(5p)	0.000162299	0.410871369 Hartree
59	Cl2 Ryd(6p)	0.000008730	2.221531447 Hartree
60	Cl2 Ryd(7p)	0.000000545	25.781621545 Hartree
61	Cl2 Ryd(3d)	0.002432189	0.499537440 Hartree
62	Cl2 Ryd(4d)	0.000030726	2.417312536 Hartree
63	Cl2 Ryd(3d)	0.000819376	0.455468929 Hartree
64	Cl2 Ryd(4d)	0.000004542	2.345067806 Hartree
65	Cl2 Ryd(3d)	0.006078718	0.542014425 Hartree
66	Cl2 Ryd(4d)	0.000026629	2.472192283 Hartree
67	Cl2 Ryd(3d)	0.005310673	0.520927742 Hartree
68	Cl2 Ryd(4d)	0.000022041	2.457356197 Hartree
69	Cl2 Ryd(3d)	0.002041423	0.478212520 Hartree
70	Cl2 Ryd(4d)	0.000023611	2.376332726 Hartree
71	Cl3 Cor(1s)	1.999999998	-101.362714053 Hartree
72	Cl3 Cor(2s)	1.999988779	-9.711180722 Hartree
73	Cl3 Val(3s)	1.919269493	-0.792126437 Hartree
74	Cl3 Ryd(4s)	0.001676232	0.458022224 Hartree
75	Cl3 Ryd(5s)	0.000158810	1.831369316 Hartree
76	Cl3 Ryd(6s)	0.000001346	17.493752499 Hartree
77	Cl3 Ryd(7s)	0.000000000	207.165929910 Hartree
78	Cl3 Cor(2p)	1.999999377	-7.254318273 Hartree
79	Cl3 Val(3p)	1.638590566	-0.345973069 Hartree
80	Cl3 Ryd(4p)	0.001429817	0.341834882 Hartree
81	Cl3 Ryd(5p)	0.000125333	0.506692810 Hartree
82	Cl3 Ryd(6p)	0.000026451	2.317560978 Hartree
83	Cl3 Ryd(7p)	0.000001707	25.704574176 Hartree
84	Cl3 Cor(2p)	1.999999544	-7.251089780 Hartree
85	Cl3 Val(3p)	1.833271042	-0.348659055 Hartree
86	Cl3 Ryd(4p)	0.000853441	0.298627380 Hartree
87	Cl3 Ryd(5p)	0.000116694	0.451394352 Hartree
88	Cl3 Ryd(6p)	0.000010723	2.242206382 Hartree
89	Cl3 Ryd(7p)	0.000001303	25.767550955 Hartree
90	Cl3 Cor(2p)	1.999999524	-7.250716519 Hartree
91	Cl3 Val(3p)	1.852215984	-0.348230865 Hartree
92	Cl3 Ryd(4p)	0.001016029	0.281201024 Hartree
93	Cl3 Ryd(5p)	0.000162299	0.410871364 Hartree
94	Cl3 Ryd(6p)	0.000008730	2.221531436 Hartree
95	Cl3 Ryd(7p)	0.000000545	25.781621536 Hartree
96	Cl3 Ryd(3d)	0.004591052	0.515580167 Hartree
97	Cl3 Ryd(4d)	0.000024212	2.447345282 Hartree
98	Cl3 Ryd(3d)	0.004763883	0.520378051 Hartree
99	Cl3 Ryd(4d)	0.000021107	2.440411164 Hartree
100	Cl3 Ryd(3d)	0.002134212	0.477105303 Hartree
101	Cl3 Ryd(4d)	0.000010063	2.376848926 Hartree
102	Cl3 Ryd(3d)	0.003151810	0.504885016 Hartree
103	Cl3 Ryd(4d)	0.000028555	2.427323451 Hartree
104	Cl3 Ryd(3d)	0.002041423	0.478212520 Hartree
105	Cl3 Ryd(4d)	0.000023611	2.376332726 Hartree
106	Cl4 Cor(1s)	1.999999998	-101.362714053 Hartree
107	Cl4 Cor(2s)	1.999988779	-9.711180722 Hartree
108	Cl4 Val(3s)	1.919269493	-0.792126437 Hartree
109	Cl4 Ryd(4s)	0.001676232	0.458022230 Hartree
110	Cl4 Ryd(5s)	0.000158810	1.831369338 Hartree
111	Cl4 Ryd(6s)	0.000001346	17.493752558 Hartree
112	Cl4 Ryd(7s)	0.000000000	207.165929866 Hartree
113	Cl4 Cor(2p)	1.999999377	-7.254318273 Hartree
114	Cl4 Val(3p)	1.638590566	-0.345973069 Hartree
115	Cl4 Ryd(4p)	0.001429817	0.341834869 Hartree
116	Cl4 Ryd(5p)	0.000125333	0.506692816 Hartree
117	Cl4 Ryd(6p)	0.000026451	2.317560969 Hartree
118	Cl4 Ryd(7p)	0.000001707	25.704574208 Hartree
119	Cl4 Cor(2p)	1.999999544	-7.251089780 Hartree
120	Cl4 Val(3p)	1.833271042	-0.348659055 Hartree
121	Cl4 Ryd(4p)	0.000853441	0.298627370 Hartree
122	Cl4 Ryd(5p)	0.000116694	0.451394352 Hartree
123	Cl4 Ryd(6p)	0.000010723	2.242206373 Hartree
124	Cl4 Ryd(7p)	0.000001303	25.767551174 Hartree
125	Cl4 Cor(2p)	1.999999524	-7.250716519 Hartree
126	Cl4 Val(3p)	1.852215984	-0.348230865 Hartree
127	Cl4 Ryd(4p)	0.001016029	0.281201017 Hartree
128	Cl4 Ryd(5p)	0.000162299	0.410871367 Hartree
129	Cl4 Ryd(6p)	0.000008730	2.221531426 Hartree
130	Cl4 Ryd(7p)	0.000000545	25.781621481 Hartree
131	Cl4 Ryd(3d)	0.004591052	0.515580167 Hartree
132	Cl4 Ryd(4d)	0.000024212	2.447345282 Hartree
133	Cl4 Ryd(3d)	0.004763883	0.520378051 Hartree
134	Cl4 Ryd(4d)	0.000021107	2.440411164 Hartree
135	Cl4 Ryd(3d)	0.002134212	0.477105303 Hartree
136	Cl4 Ryd(4d)	0.000010063	2.376848926 Hartree
137	Cl4 Ryd(3d)	0.003151810	0.504885016 Hartree
138	Cl4 Ryd(4d)	0.000028555	2.427323451 Hartree
139	Cl4 Ryd(3d)	0.002041423	0.478212520 Hartree
140	Cl4 Ryd(4d)	0.000023611	2.376332726 Hartree

Natural Hybrid Orbitals

Display Range		- / 140
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999956	-77.044788590 Hartree
2	CR(2)P1 s(100.00%)	1.999978251	-6.836216530 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999990583	-4.844279808 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999990583	-4.844279808 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999986824	-4.839767916 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999998	-101.362714053 Hartree
7	CR(2)Cl2 s(100.00%)	1.999988779	-9.711180722 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999999627	-7.249475534 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999999293	-7.255932520 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999999524	-7.250716519 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999998	-101.362714053 Hartree
12	CR(2)Cl3 s(100.00%)	1.999988779	-9.711180722 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999999377	-7.254318273 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999999544	-7.251089780 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999999524	-7.250716519 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999998	-101.362714053 Hartree
17	CR(2)Cl4 s(100.00%)	1.999988779	-9.711180722 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999999377	-7.254318273 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999999544	-7.251089780 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999999524	-7.250716519 Hartree
21	LP(1)P1 s(78.81%)p0.27(21.17%)d0.00(0.02%)	1.992269087	-0.500737546 Hartree
22	LP(1)Cl2 s(85.76%)p0.17(14.24%)d0.00(0.00%)	1.997639060	-0.738049623 Hartree
23	LP(2)Cl2 s(1.80%)p54.64(98.08%)d0.07(0.12%)	1.946016490	-0.357931313 Hartree
24	LP(3)Cl2 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.933428383	-0.349994398 Hartree
25	LP(1)Cl3 s(85.76%)p0.17(14.24%)d0.00(0.00%)	1.997639060	-0.738049623 Hartree
26	LP(2)Cl3 s(1.80%)p54.64(98.08%)d0.07(0.12%)	1.946016490	-0.357931313 Hartree
27	LP(3)Cl3 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.933428383	-0.349994398 Hartree
28	LP(1)Cl4 s(85.76%)p0.17(14.24%)d0.00(0.00%)	1.997639060	-0.738049623 Hartree
29	LP(2)Cl4 s(1.80%)p54.64(98.08%)d0.07(0.12%)	1.946016490	-0.357931313 Hartree
30	LP(3)Cl4 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.933428383	-0.349994398 Hartree
31	BD(1)P1(Cl2) 1s(7.35%)p12.29(90.33%)d0.32(2.32%)	0.707474146	-0.198258451 Hartree
32	BD(1)Cl2(P1) 2s(12.45%)p6.98(86.90%)d0.05(0.64%)	1.382557600	-0.384332236 Hartree
33	BD(1)P1(Cl3) 1s(7.35%)p12.29(90.33%)d0.32(2.32%)	0.707474146	-0.198258451 Hartree
34	BD(1)Cl3(P1) 3s(12.45%)p6.98(86.90%)d0.05(0.64%)	1.382557600	-0.384332235 Hartree
35	BD(1)P1(Cl4) 1s(7.35%)p12.29(90.33%)d0.32(2.32%)	0.707474146	-0.198258451 Hartree
36	BD(1)Cl4(P1) 4s(12.45%)p6.98(86.90%)d0.05(0.64%)	1.382557600	-0.384332236 Hartree
37	RY(1)P1 s(0.00%)p1.00(18.95%)d4.28(81.05%)	0.022661137	0.375182525 Hartree
38	RY(2)P1 s(0.00%)p1.00(18.95%)d4.28(81.05%)	0.022661137	0.375182525 Hartree
39	RY(3)P1 s(11.34%)p0.35(4.02%)d7.46(84.64%)	0.015596175	0.396531475 Hartree
40	RY(4)P1 s(0.00%)p1.00(20.14%)d3.97(79.86%)	0.011525584	0.326109777 Hartree
41	RY(5)P1 s(0.00%)p1.00(20.14%)d3.97(79.86%)	0.011525584	0.326109777 Hartree
42	RY(6)P1 s(0.00%)p1.00(75.24%)d0.33(24.76%)	0.001512429	1.166269029 Hartree
43	RY(7)P1 s(0.00%)p1.00(75.24%)d0.33(24.76%)	0.001512429	1.166269029 Hartree
44	RY(8)P1 s(26.85%)p2.57(69.10%)d0.15(4.05%)	0.001188744	1.352569592 Hartree
45	RY(9)P1 s(16.38%)p0.44(7.20%)d4.67(76.42%)	0.000010981	2.134615499 Hartree
46	RY(10)P1 s(0.00%)p1.00(9.70%)d9.30(90.30%)	0.000006680	2.165853684 Hartree
47	RY(11)P1 s(0.00%)p1.00(9.70%)d9.30(90.30%)	0.000006680	2.165853685 Hartree
48	RY(12)P1 s(26.48%)p2.76(73.20%)d0.01(0.32%)	0.000005232	4.676922370 Hartree
49	RY(13)P1 s(84.98%)p0.15(12.86%)d0.03(2.16%)	0.000004914	1.487868660 Hartree
50	RY(14)P1 s(0.00%)p1.00(87.99%)d0.14(12.01%)	0.000001690	1.521242368 Hartree
51	RY(15)P1 s(0.00%)p1.00(87.99%)d0.14(12.01%)	0.000001690	1.521242385 Hartree
52	RY(16)P1 s(0.00%)p1.00(87.09%)d0.15(12.91%)	0.000000000	1.742918860 Hartree
53	RY(17)P1 s(0.00%)p1.00(94.32%)d0.06(5.68%)	0.000000000	11.564457583 Hartree
54	RY(18)P1 s(24.57%)p2.48(60.87%)d0.59(14.56%)	0.000000024	2.289613336 Hartree
55	RY(19)P1 s(1.44%)p64.78(93.43%)d3.55(5.13%)	0.000000002	0.326760772 Hartree
56	RY(20)P1 s(18.07%)p4.14(74.84%)d0.39(7.08%)	0.000000038	8.689252902 Hartree
57	RY(21)P1 s(99.61%)p0.00(0.37%)d0.00(0.02%)	0.000000000	160.506992839 Hartree
58	RY(22)P1 s(0.00%)p1.00(10.04%)d8.96(89.96%)	0.000000026	2.130674792 Hartree
59	RY(23)P1 s(0.00%)p1.00(87.09%)d0.15(12.91%)	0.000000000	1.742807304 Hartree
60	RY(24)P1 s(0.00%)p1.00(10.04%)d8.96(89.96%)	0.000000026	2.130675024 Hartree
61	RY(25)P1 s(0.00%)p1.00(94.32%)d0.06(5.68%)	0.000000000	11.564568293 Hartree
62	RY(26)P1 s(89.41%)p0.06(4.99%)d0.06(5.60%)	0.000000000	6.481106133 Hartree
63	RY(1)Cl2 s(13.34%)p2.18(29.03%)d4.32(57.63%)	0.003012858	0.512577380 Hartree
64	RY(2)Cl2 s(0.96%)p76.61(73.58%)d26.51(25.46%)	0.001205937	0.445867158 Hartree
65	RY(3)Cl2 s(0.00%)p1.00(40.56%)d1.47(59.44%)	0.000692970	0.459566492 Hartree
66	RY(4)Cl2 s(66.31%)p0.16(10.50%)d0.35(23.19%)	0.000516963	0.556444897 Hartree
67	RY(5)Cl2 s(0.00%)p1.00(67.73%)d0.48(32.27%)	0.000372308	0.307964849 Hartree
68	RY(6)Cl2 s(2.00%)p18.21(36.48%)d30.71(61.52%)	0.000153730	0.395743563 Hartree
69	RY(7)Cl2 s(0.00%)p1.00(28.23%)d2.54(71.77%)	0.000084603	0.623361796 Hartree
70	RY(8)Cl2 s(41.49%)p1.20(49.69%)d0.21(8.82%)	0.000038679	1.905470055 Hartree
71	RY(9)Cl2 s(5.80%)p8.72(50.52%)d7.54(43.68%)	0.000003787	2.290327753 Hartree
72	RY(10)Cl2 s(8.62%)p8.90(76.66%)d1.71(14.73%)	0.000000000	6.578219230 Hartree
73	RY(11)Cl2 s(47.38%)p0.72(34.07%)d0.39(18.55%)	0.000000000	14.068214942 Hartree
74	RY(12)Cl2 s(21.42%)p1.78(38.21%)d1.89(40.37%)	0.000000009	9.149054750 Hartree
75	RY(13)Cl2 s(7.94%)p8.42(66.80%)d3.18(25.26%)	0.000000041	12.185281191 Hartree
76	RY(14)Cl2 s(86.75%)p0.07(5.99%)d0.08(7.25%)	0.000000000	181.591123522 Hartree
77	RY(15)Cl2 s(40.75%)p0.65(26.61%)d0.80(32.64%)	0.000000999	2.187113404 Hartree
78	RY(16)Cl2 s(0.00%)p1.00(35.37%)d1.83(64.63%)	0.000001274	2.514565494 Hartree
79	RY(17)Cl2 s(5.63%)p11.45(64.43%)d5.32(29.95%)	0.000000000	7.801332605 Hartree
80	RY(18)Cl2 s(14.48%)p4.71(68.18%)d1.20(17.33%)	0.000000000	19.250140840 Hartree
81	RY(19)Cl2 s(0.00%)p1.00(41.92%)d1.39(58.08%)	0.000000005	3.327167685 Hartree
82	RY(20)Cl2 s(0.00%)p1.00(29.02%)d2.45(70.98%)	0.000000157	1.889951391 Hartree
83	RY(21)Cl2 s(0.00%)p1.00(70.69%)d0.41(29.31%)	0.000000001	4.189091473 Hartree
84	RY(22)Cl2 s(10.45%)p5.68(59.38%)d2.89(30.17%)	0.000000133	1.663580091 Hartree
85	RY(23)Cl2 s(0.69%)p47.89(33.18%)d95.45(66.13%)	0.000000313	1.903084875 Hartree
86	RY(24)Cl2 s(9.68%)p4.28(41.42%)d5.05(48.90%)	0.000000168	3.265124128 Hartree
87	RY(25)Cl2 s(0.00%)p1.00(86.62%)d0.15(13.38%)	0.000000000	21.110047124 Hartree
88	RY(26)Cl2 s(16.31%)p2.21(36.04%)d2.92(47.66%)	0.000000000	27.664065294 Hartree
89	RY(1)Cl3 s(13.34%)p2.18(29.03%)d4.32(57.63%)	0.003012858	0.512577372 Hartree
90	RY(2)Cl3 s(0.96%)p76.61(73.58%)d26.51(25.46%)	0.001205937	0.445867167 Hartree
91	RY(3)Cl3 s(0.00%)p1.00(40.56%)d1.47(59.44%)	0.000692970	0.459566495 Hartree
92	RY(4)Cl3 s(66.31%)p0.16(10.50%)d0.35(23.19%)	0.000516963	0.556444948 Hartree
93	RY(5)Cl3 s(0.00%)p1.00(67.73%)d0.48(32.27%)	0.000372308	0.307964847 Hartree
94	RY(6)Cl3 s(2.00%)p18.21(36.48%)d30.71(61.52%)	0.000153730	0.395743521 Hartree
95	RY(7)Cl3 s(0.00%)p1.00(28.23%)d2.54(71.77%)	0.000084603	0.623361789 Hartree
96	RY(8)Cl3 s(41.49%)p1.20(49.69%)d0.21(8.82%)	0.000038679	1.905470421 Hartree
97	RY(9)Cl3 s(5.80%)p8.72(50.52%)d7.54(43.68%)	0.000003787	2.290327959 Hartree
98	RY(10)Cl3 s(21.42%)p1.78(38.21%)d1.89(40.37%)	0.000000009	9.149073097 Hartree
99	RY(11)Cl3 s(0.00%)p1.00(29.02%)d2.45(70.98%)	0.000000157	1.889951793 Hartree
100	RY(12)Cl3 s(0.00%)p1.00(41.92%)d1.39(58.08%)	0.000000005	3.327172075 Hartree
101	RY(13)Cl3 s(0.00%)p1.00(86.62%)d0.15(13.38%)	0.000000000	21.110101901 Hartree
102	RY(14)Cl3 s(10.45%)p5.68(59.38%)d2.89(30.17%)	0.000000133	1.663581985 Hartree
103	RY(15)Cl3 s(8.62%)p8.90(76.66%)d1.71(14.73%)	0.000000000	6.578467181 Hartree
104	RY(16)Cl3 s(5.63%)p11.45(64.42%)d5.32(29.95%)	0.000000000	7.798945403 Hartree
105	RY(17)Cl3 s(14.16%)p4.91(69.48%)d1.16(16.36%)	0.000000000	19.582199750 Hartree
106	RY(18)Cl3 s(86.79%)p0.07(6.00%)d0.08(7.21%)	0.000000000	181.645148993 Hartree
107	RY(19)Cl3 s(40.75%)p0.65(26.61%)d0.80(32.64%)	0.000000999	2.187113534 Hartree
108	RY(20)Cl3 s(0.69%)p47.89(33.18%)d95.45(66.13%)	0.000000313	1.903084864 Hartree
109	RY(21)Cl3 s(0.00%)p1.00(35.37%)d1.83(64.63%)	0.000001274	2.514565812 Hartree
110	RY(22)Cl3 s(7.94%)p8.42(66.80%)d3.18(25.26%)	0.000000041	12.185283536 Hartree
111	RY(23)Cl3 s(9.68%)p4.28(41.42%)d5.05(48.90%)	0.000000168	3.265124128 Hartree
112	RY(24)Cl3 s(0.00%)p1.00(70.69%)d0.41(29.31%)	0.000000001	4.189032113 Hartree
113	RY(25)Cl3 s(16.59%)p2.09(34.75%)d2.93(48.67%)	0.000000000	27.275863297 Hartree
114	RY(26)Cl3 s(47.38%)p0.72(34.07%)d0.39(18.55%)	0.000000000	14.072447992 Hartree
115	RY(1)Cl4 s(13.34%)p2.18(29.03%)d4.32(57.63%)	0.003012858	0.512577374 Hartree
116	RY(2)Cl4 s(0.96%)p76.61(73.58%)d26.51(25.46%)	0.001205937	0.445867203 Hartree
117	RY(3)Cl4 s(0.00%)p1.00(40.56%)d1.47(59.44%)	0.000692970	0.459566491 Hartree
118	RY(4)Cl4 s(66.31%)p0.16(10.50%)d0.35(23.19%)	0.000516963	0.556444931 Hartree
119	RY(5)Cl4 s(0.00%)p1.00(67.73%)d0.48(32.27%)	0.000372308	0.307964842 Hartree
120	RY(6)Cl4 s(2.00%)p18.21(36.48%)d30.71(61.52%)	0.000153730	0.395743540 Hartree
121	RY(7)Cl4 s(0.00%)p1.00(28.23%)d2.54(71.77%)	0.000084603	0.623361810 Hartree
122	RY(8)Cl4 s(41.49%)p1.20(49.69%)d0.21(8.82%)	0.000038679	1.905470249 Hartree
123	RY(9)Cl4 s(5.80%)p8.72(50.52%)d7.54(43.68%)	0.000003787	2.290327905 Hartree
124	RY(10)Cl4 s(21.42%)p1.78(38.21%)d1.89(40.37%)	0.000000009	9.149055459 Hartree
125	RY(11)Cl4 s(0.00%)p1.00(29.02%)d2.45(70.98%)	0.000000157	1.889951229 Hartree
126	RY(12)Cl4 s(0.00%)p1.00(41.92%)d1.39(58.08%)	0.000000005	3.327173818 Hartree
127	RY(13)Cl4 s(0.00%)p1.00(86.62%)d0.15(13.38%)	0.000000000	21.110081402 Hartree
128	RY(14)Cl4 s(10.45%)p5.68(59.38%)d2.89(30.17%)	0.000000133	1.663579307 Hartree
129	RY(15)Cl4 s(8.62%)p8.90(76.66%)d1.71(14.73%)	0.000000000	6.578168201 Hartree
130	RY(16)Cl4 s(5.63%)p11.45(64.43%)d5.32(29.95%)	0.000000000	7.799903132 Hartree
131	RY(17)Cl4 s(15.06%)p4.37(65.78%)d1.27(19.16%)	0.000000000	18.678257589 Hartree
132	RY(18)Cl4 s(86.74%)p0.07(5.98%)d0.08(7.27%)	0.000000000	181.598914498 Hartree
133	RY(19)Cl4 s(40.75%)p0.65(26.61%)d0.80(32.64%)	0.000000999	2.187113189 Hartree
134	RY(20)Cl4 s(0.69%)p47.89(33.18%)d95.45(66.13%)	0.000000313	1.903084848 Hartree
135	RY(21)Cl4 s(0.00%)p1.00(35.37%)d1.83(64.63%)	0.000001274	2.514565369 Hartree
136	RY(22)Cl4 s(7.94%)p8.42(66.80%)d3.18(25.26%)	0.000000041	12.185284044 Hartree
137	RY(23)Cl4 s(9.68%)p4.28(41.42%)d5.05(48.90%)	0.000000168	3.265123962 Hartree
138	RY(24)Cl4 s(0.00%)p1.00(70.69%)d0.41(29.31%)	0.000000001	4.189051940 Hartree
139	RY(25)Cl4 s(15.74%)p2.44(38.46%)d2.91(45.80%)	0.000000000	28.229084341 Hartree
140	RY(26)Cl4 s(47.38%)p0.72(34.07%)d0.39(18.55%)	0.000000000	14.068765486 Hartree

Natural Bond Orbitals

Display Range		- / 140
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	178	1.999999956	-77.044788590 Hartree
2	CR(2)P1	179	1.999978251	-6.836216530 Hartree
3	CR(3)P1	180	1.999990583	-4.844279808 Hartree
4	CR(4)P1	181	1.999990583	-4.844279808 Hartree
5	CR(5)P1	182	1.999986824	-4.839767916 Hartree
6	CR(1)Cl2	183	1.999999998	-101.362714053 Hartree
7	CR(2)Cl2	184	1.999988779	-9.711180722 Hartree
8	CR(3)Cl2	185	1.999999627	-7.249475534 Hartree
9	CR(4)Cl2	186	1.999999293	-7.255932520 Hartree
10	CR(5)Cl2	187	1.999999524	-7.250716519 Hartree
11	CR(1)Cl3	188	1.999999998	-101.362714053 Hartree
12	CR(2)Cl3	189	1.999988779	-9.711180722 Hartree
13	CR(3)Cl3	190	1.999999377	-7.254318273 Hartree
14	CR(4)Cl3	191	1.999999544	-7.251089780 Hartree
15	CR(5)Cl3	192	1.999999524	-7.250716519 Hartree
16	CR(1)Cl4	193	1.999999998	-101.362714053 Hartree
17	CR(2)Cl4	194	1.999988779	-9.711180722 Hartree
18	CR(3)Cl4	195	1.999999377	-7.254318273 Hartree
19	CR(4)Cl4	196	1.999999544	-7.251089780 Hartree
20	CR(5)Cl4	197	1.999999524	-7.250716519 Hartree
21	LP(1)P1	198	1.992269087	-0.500737546 Hartree
22	LP(1)Cl2	199	1.997639060	-0.738049623 Hartree
23	LP(2)Cl2	200	1.946016490	-0.357931313 Hartree
24	LP(3)Cl2	201	1.933428383	-0.349994398 Hartree
25	LP(1)Cl3	202	1.997639060	-0.738049623 Hartree
26	LP(2)Cl3	203	1.946016490	-0.357931313 Hartree
27	LP(3)Cl3	204	1.933428383	-0.349994398 Hartree
28	LP(1)Cl4	205	1.997639060	-0.738049623 Hartree
29	LP(2)Cl4	206	1.946016490	-0.357931313 Hartree
30	LP(3)Cl4	207	1.933428383	-0.349994398 Hartree
31	BD(1)P1-Cl2	208, 209	1.992205109	-0.571987643 Hartree
32	BD(1)P1-Cl3	210, 211	1.992205109	-0.571987643 Hartree
33	BD(1)P1-Cl4	212, 213	1.992205109	-0.571987643 Hartree
34	BD*(1)P1-Cl2		0.097826638	-0.010603043 Hartree
35	BD*(1)P1-Cl3		0.097826638	-0.010603043 Hartree
36	BD*(1)P1-Cl4		0.097826638	-0.010603043 Hartree
37	RY(1)P1	214	0.022661137	0.375182525 Hartree
38	RY(2)P1	215	0.022661137	0.375182525 Hartree
39	RY(3)P1	216	0.015596175	0.396531475 Hartree
40	RY(4)P1	217	0.011525584	0.326109777 Hartree
41	RY(5)P1	218	0.011525584	0.326109777 Hartree
42	RY(6)P1	219	0.001512429	1.166269029 Hartree
43	RY(7)P1	220	0.001512429	1.166269029 Hartree
44	RY(8)P1	221	0.001188744	1.352569592 Hartree
45	RY(9)P1	222	0.000010981	2.134615499 Hartree
46	RY(10)P1	223	0.000006680	2.165853684 Hartree
47	RY(11)P1	224	0.000006680	2.165853685 Hartree
48	RY(12)P1	225	0.000005232	4.676922370 Hartree
49	RY(13)P1	226	0.000004914	1.487868660 Hartree
50	RY(14)P1	227	0.000001690	1.521242368 Hartree
51	RY(15)P1	228	0.000001690	1.521242385 Hartree
52	RY(16)P1	229	0.000000000	1.742918860 Hartree
53	RY(17)P1	230	0.000000000	11.564457583 Hartree
54	RY(18)P1	231	0.000000024	2.289613336 Hartree
55	RY(19)P1	232	0.000000002	0.326760772 Hartree
56	RY(20)P1	233	0.000000038	8.689252902 Hartree
57	RY(21)P1	234	0.000000000	160.506992839 Hartree
58	RY(22)P1	235	0.000000026	2.130674792 Hartree
59	RY(23)P1	236	0.000000000	1.742807304 Hartree
60	RY(24)P1	237	0.000000026	2.130675024 Hartree
61	RY(25)P1	238	0.000000000	11.564568293 Hartree
62	RY(26)P1	239	0.000000000	6.481106133 Hartree
63	RY(1)Cl2	240	0.003012858	0.512577380 Hartree
64	RY(2)Cl2	241	0.001205937	0.445867158 Hartree
65	RY(3)Cl2	242	0.000692970	0.459566492 Hartree
66	RY(4)Cl2	243	0.000516963	0.556444897 Hartree
67	RY(5)Cl2	244	0.000372308	0.307964849 Hartree
68	RY(6)Cl2	245	0.000153730	0.395743563 Hartree
69	RY(7)Cl2	246	0.000084603	0.623361796 Hartree
70	RY(8)Cl2	247	0.000038679	1.905470055 Hartree
71	RY(9)Cl2	248	0.000003787	2.290327753 Hartree
72	RY(10)Cl2	249	0.000000000	6.578219230 Hartree
73	RY(11)Cl2	250	0.000000000	14.068214942 Hartree
74	RY(12)Cl2	251	0.000000009	9.149054750 Hartree
75	RY(13)Cl2	252	0.000000041	12.185281191 Hartree
76	RY(14)Cl2	253	0.000000000	181.591123522 Hartree
77	RY(15)Cl2	254	0.000000999	2.187113404 Hartree
78	RY(16)Cl2	255	0.000001274	2.514565494 Hartree
79	RY(17)Cl2	256	0.000000000	7.801332605 Hartree
80	RY(18)Cl2	257	0.000000000	19.250140840 Hartree
81	RY(19)Cl2	258	0.000000005	3.327167685 Hartree
82	RY(20)Cl2	259	0.000000157	1.889951391 Hartree
83	RY(21)Cl2	260	0.000000001	4.189091473 Hartree
84	RY(22)Cl2	261	0.000000133	1.663580091 Hartree
85	RY(23)Cl2	262	0.000000313	1.903084875 Hartree
86	RY(24)Cl2	263	0.000000168	3.265124128 Hartree
87	RY(25)Cl2	264	0.000000000	21.110047124 Hartree
88	RY(26)Cl2	265	0.000000000	27.664065294 Hartree
89	RY(1)Cl3	266	0.003012858	0.512577372 Hartree
90	RY(2)Cl3	267	0.001205937	0.445867167 Hartree
91	RY(3)Cl3	268	0.000692970	0.459566495 Hartree
92	RY(4)Cl3	269	0.000516963	0.556444948 Hartree
93	RY(5)Cl3	270	0.000372308	0.307964847 Hartree
94	RY(6)Cl3	271	0.000153730	0.395743521 Hartree
95	RY(7)Cl3	272	0.000084603	0.623361789 Hartree
96	RY(8)Cl3	273	0.000038679	1.905470421 Hartree
97	RY(9)Cl3	274	0.000003787	2.290327959 Hartree
98	RY(10)Cl3	275	0.000000009	9.149073097 Hartree
99	RY(11)Cl3	276	0.000000157	1.889951793 Hartree
100	RY(12)Cl3	277	0.000000005	3.327172075 Hartree
101	RY(13)Cl3	278	0.000000000	21.110101901 Hartree
102	RY(14)Cl3	279	0.000000133	1.663581985 Hartree
103	RY(15)Cl3	280	0.000000000	6.578467181 Hartree
104	RY(16)Cl3	281	0.000000000	7.798945403 Hartree
105	RY(17)Cl3	282	0.000000000	19.582199750 Hartree
106	RY(18)Cl3	283	0.000000000	181.645148993 Hartree
107	RY(19)Cl3	284	0.000000999	2.187113534 Hartree
108	RY(20)Cl3	285	0.000000313	1.903084864 Hartree
109	RY(21)Cl3	286	0.000001274	2.514565812 Hartree
110	RY(22)Cl3	287	0.000000041	12.185283536 Hartree
111	RY(23)Cl3	288	0.000000168	3.265124128 Hartree
112	RY(24)Cl3	289	0.000000001	4.189032113 Hartree
113	RY(25)Cl3	290	0.000000000	27.275863297 Hartree
114	RY(26)Cl3	291	0.000000000	14.072447992 Hartree
115	RY(1)Cl4	292	0.003012858	0.512577374 Hartree
116	RY(2)Cl4	293	0.001205937	0.445867203 Hartree
117	RY(3)Cl4	294	0.000692970	0.459566491 Hartree
118	RY(4)Cl4	295	0.000516963	0.556444931 Hartree
119	RY(5)Cl4	296	0.000372308	0.307964842 Hartree
120	RY(6)Cl4	297	0.000153730	0.395743540 Hartree
121	RY(7)Cl4	298	0.000084603	0.623361810 Hartree
122	RY(8)Cl4	299	0.000038679	1.905470249 Hartree
123	RY(9)Cl4	300	0.000003787	2.290327905 Hartree
124	RY(10)Cl4	301	0.000000009	9.149055459 Hartree
125	RY(11)Cl4	302	0.000000157	1.889951229 Hartree
126	RY(12)Cl4	303	0.000000005	3.327173818 Hartree
127	RY(13)Cl4	304	0.000000000	21.110081402 Hartree
128	RY(14)Cl4	305	0.000000133	1.663579307 Hartree
129	RY(15)Cl4	306	0.000000000	6.578168201 Hartree
130	RY(16)Cl4	307	0.000000000	7.799903132 Hartree
131	RY(17)Cl4	308	0.000000000	18.678257589 Hartree
132	RY(18)Cl4	309	0.000000000	181.598914498 Hartree
133	RY(19)Cl4	310	0.000000999	2.187113189 Hartree
134	RY(20)Cl4	311	0.000000313	1.903084848 Hartree
135	RY(21)Cl4	312	0.000001274	2.514565369 Hartree
136	RY(22)Cl4	313	0.000000041	12.185284044 Hartree
137	RY(23)Cl4	314	0.000000168	3.265123962 Hartree
138	RY(24)Cl4	315	0.000000001	4.189051940 Hartree
139	RY(25)Cl4	316	0.000000000	28.229084341 Hartree
140	RY(26)Cl4	317	0.000000000	14.068765486 Hartree

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COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP.

WebMO Job Summary

298435: PCl3, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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