WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl3F2P
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-1921.68129997 Hartree
Dipole Moment	0.6815 Debye
Server	batch (413481)
CPU time	69.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	1.025577
2	Cl	-0.067866
3	Cl	-0.226085
4	Cl	-0.226085
5	F	-0.252771
6	F	-0.252771

Molecular Orbitals

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.60382 Hartree
2	A1	2	-101.55819 Hartree
3	B2	2	-101.55819 Hartree
4	A1	2	-77.36604 Hartree
5	B1	2	-24.77917 Hartree
6	A1	2	-24.77917 Hartree
7	A1	2	-9.52324 Hartree
8	B2	2	-9.47796 Hartree
9	A1	2	-9.47794 Hartree
10	A1	2	-7.28705 Hartree
11	B1	2	-7.27771 Hartree
12	B2	2	-7.27607 Hartree
13	A1	2	-7.24109 Hartree
14	B2	2	-7.24108 Hartree
15	A1	2	-7.23197 Hartree
16	B2	2	-7.23197 Hartree
17	B1	2	-7.23195 Hartree
18	A2	2	-7.23195 Hartree
19	A1	2	-6.80610 Hartree
20	B1	2	-4.97114 Hartree
21	A1	2	-4.97042 Hartree
22	B2	2	-4.96742 Hartree
23	A1	2	-1.29405 Hartree
24	B1	2	-1.27208 Hartree
25	A1	2	-0.92433 Hartree
26	B2	2	-0.85614 Hartree
27	A1	2	-0.84401 Hartree
28	A1	2	-0.69062 Hartree
29	B1	2	-0.60062 Hartree
30	A1	2	-0.56594 Hartree
31	B2	2	-0.55191 Hartree
32	A2	2	-0.51238 Hartree
33	B1	2	-0.49852 Hartree
34	A1	2	-0.49797 Hartree
35	B2	2	-0.44176 Hartree
36	A1	2	-0.39808 Hartree
37	B1	2	-0.39524 Hartree
38	B2	2	-0.37813 Hartree
39	B1	2	-0.34267 Hartree
40	A1	2	-0.34149 Hartree
41	A2	2	-0.33443 Hartree
42	B2	2	-0.32541 Hartree
43	A1	0	-0.11872 Hartree
44	B1	0	-0.00417 Hartree
45	A1	0	0.00767 Hartree
46	B2	0	0.00873 Hartree
47	A1	0	0.22670 Hartree
48	A1	0	0.24799 Hartree
49	B2	0	0.26458 Hartree
50	B1	0	0.30904 Hartree
51	A1	0	0.33997 Hartree
52	B2	0	0.37492 Hartree
53	A1	0	0.40208 Hartree
54	A2	0	0.42194 Hartree
55	A1	0	0.43324 Hartree
56	B2	0	0.43429 Hartree
57	B1	0	0.44037 Hartree
58	B2	0	0.47369 Hartree
59	B1	0	0.48129 Hartree
60	A1	0	0.49926 Hartree
61	A2	0	0.50604 Hartree
62	B2	0	0.52145 Hartree
63	A1	0	0.52849 Hartree
64	A1	0	0.62512 Hartree
65	A1	0	0.67632 Hartree
66	B1	0	0.68064 Hartree
67	B2	0	0.69822 Hartree
68	A2	0	0.81127 Hartree
69	A1	0	0.83786 Hartree
70	B2	0	0.84230 Hartree
71	A2	0	0.84380 Hartree
72	B1	0	0.84812 Hartree
73	A1	0	0.86614 Hartree
74	B1	0	0.88651 Hartree
75	B1	0	0.89291 Hartree
76	A2	0	0.89312 Hartree
77	A1	0	0.90146 Hartree
78	B2	0	0.90292 Hartree
79	B2	0	0.92585 Hartree
80	A1	0	1.11495 Hartree
81	B2	0	1.13273 Hartree
82	B1	0	1.14143 Hartree
83	A1	0	1.15679 Hartree
84	A2	0	1.24820 Hartree
85	A1	0	1.25289 Hartree
86	B1	0	1.25914 Hartree
87	B2	0	1.41129 Hartree
88	A1	0	1.42969 Hartree
89	B1	0	1.63785 Hartree
90	A2	0	1.75071 Hartree
91	B2	0	1.76540 Hartree
92	B1	0	1.76755 Hartree
93	A1	0	1.77417 Hartree
94	B1	0	1.81939 Hartree
95	A1	0	1.88767 Hartree
96	B2	0	1.93651 Hartree
97	A2	0	1.94878 Hartree
98	A1	0	2.10770 Hartree
99	A1	0	2.63903 Hartree
100	B1	0	2.80176 Hartree
101	A1	0	3.35744 Hartree
102	B1	0	4.06311 Hartree
103	A1	0	4.17949 Hartree
104	A1	0	4.21819 Hartree
105	B2	0	4.28486 Hartree
106	A1	0	4.64307 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	1.83873
2	Cl	-0.19597
3	Cl	-0.29330
4	Cl	-0.29330
5	F	-0.52808
6	F	-0.52808

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999918	-74.584456558 Hartree
2	P1 Cor(2s)	1.999991687	-9.587496153 Hartree
3	P1 Val(3s)	1.070022864	-0.496538713 Hartree
4	P1 Ryd(4s)	0.002237393	0.342535064 Hartree
5	P1 Ryd(5s)	0.000053908	3.349812815 Hartree
6	P1 Cor(2p)	1.999984443	-4.971095041 Hartree
7	P1 Val(3p)	0.482745259	-0.131476371 Hartree
8	P1 Ryd(4p)	0.014610873	0.330204946 Hartree
9	P1 Cor(2p)	1.999993719	-4.967381288 Hartree
10	P1 Val(3p)	0.799233571	-0.227052453 Hartree
11	P1 Ryd(4p)	0.011666680	0.350041531 Hartree
12	P1 Cor(2p)	1.999991321	-4.970388878 Hartree
13	P1 Val(3p)	0.642040696	-0.196087591 Hartree
14	P1 Ryd(4p)	0.016426977	0.294834227 Hartree
15	P1 Ryd(3d)	0.016317953	0.601418052 Hartree
16	P1 Ryd(3d)	0.018144450	0.843713886 Hartree
17	P1 Ryd(3d)	0.015375135	0.560067789 Hartree
18	P1 Ryd(3d)	0.038456435	0.794095747 Hartree
19	P1 Ryd(3d)	0.033978146	0.685516207 Hartree
20	Cl2 Cor(1s)	1.999999995	-101.534233300 Hartree
21	Cl2 Cor(2s)	1.999992799	-9.592355520 Hartree
22	Cl2 Val(3s)	1.906882393	-0.811856889 Hartree
23	Cl2 Ryd(4s)	0.002077421	0.604745728 Hartree
24	Cl2 Ryd(5s)	0.000016204	4.192351166 Hartree
25	Cl2 Cor(2p)	1.999996272	-7.277687468 Hartree
26	Cl2 Val(3p)	1.905390079	-0.374949585 Hartree
27	Cl2 Ryd(4p)	0.000114814	0.486476991 Hartree
28	Cl2 Cor(2p)	1.999996684	-7.276045157 Hartree
29	Cl2 Val(3p)	1.968616638	-0.374552404 Hartree
30	Cl2 Ryd(4p)	0.000491380	0.482991958 Hartree
31	Cl2 Cor(2p)	1.999991528	-7.287055856 Hartree
32	Cl2 Val(3p)	1.399856974	-0.375841786 Hartree
33	Cl2 Ryd(4p)	0.001359484	0.502324855 Hartree
34	Cl2 Ryd(3d)	0.000041416	0.810431547 Hartree
35	Cl2 Ryd(3d)	0.002190566	0.842891280 Hartree
36	Cl2 Ryd(3d)	0.001986371	0.843814190 Hartree
37	Cl2 Ryd(3d)	0.000135191	0.819894611 Hartree
38	Cl2 Ryd(3d)	0.006830826	0.961873453 Hartree
39	Cl3 Cor(1s)	1.999999995	-101.495089229 Hartree
40	Cl3 Cor(2s)	1.999992054	-9.540607712 Hartree
41	Cl3 Val(3s)	1.912941507	-0.775289267 Hartree
42	Cl3 Ryd(4s)	0.000897320	0.603443643 Hartree
43	Cl3 Ryd(5s)	0.000018284	4.235691278 Hartree
44	Cl3 Cor(2p)	1.999997346	-7.231929973 Hartree
45	Cl3 Val(3p)	1.955958183	-0.339376698 Hartree
46	Cl3 Ryd(4p)	0.000481783	0.485625828 Hartree
47	Cl3 Cor(2p)	1.999991897	-7.241045297 Hartree
48	Cl3 Val(3p)	1.450774286	-0.336359771 Hartree
49	Cl3 Ryd(4p)	0.000996357	0.540014540 Hartree
50	Cl3 Cor(2p)	1.999997145	-7.231981606 Hartree
51	Cl3 Val(3p)	1.961484986	-0.340725061 Hartree
52	Cl3 Ryd(4p)	0.000547581	0.491187129 Hartree
53	Cl3 Ryd(3d)	0.001512766	0.862376483 Hartree
54	Cl3 Ryd(3d)	0.000089362	0.853752460 Hartree
55	Cl3 Ryd(3d)	0.001516897	0.862908742 Hartree
56	Cl3 Ryd(3d)	0.004551267	0.946702072 Hartree
57	Cl3 Ryd(3d)	0.001554676	0.887311183 Hartree
58	Cl4 Cor(1s)	1.999999995	-101.495089229 Hartree
59	Cl4 Cor(2s)	1.999992054	-9.540607712 Hartree
60	Cl4 Val(3s)	1.912941507	-0.775289267 Hartree
61	Cl4 Ryd(4s)	0.000897320	0.603443643 Hartree
62	Cl4 Ryd(5s)	0.000018284	4.235691278 Hartree
63	Cl4 Cor(2p)	1.999997346	-7.231929973 Hartree
64	Cl4 Val(3p)	1.955958183	-0.339376698 Hartree
65	Cl4 Ryd(4p)	0.000481783	0.485625828 Hartree
66	Cl4 Cor(2p)	1.999991897	-7.241045297 Hartree
67	Cl4 Val(3p)	1.450774286	-0.336359771 Hartree
68	Cl4 Ryd(4p)	0.000996357	0.540014540 Hartree
69	Cl4 Cor(2p)	1.999997145	-7.231981606 Hartree
70	Cl4 Val(3p)	1.961484986	-0.340725061 Hartree
71	Cl4 Ryd(4p)	0.000547581	0.491187129 Hartree
72	Cl4 Ryd(3d)	0.001512766	0.862376483 Hartree
73	Cl4 Ryd(3d)	0.000089362	0.853752460 Hartree
74	Cl4 Ryd(3d)	0.001516897	0.862908742 Hartree
75	Cl4 Ryd(3d)	0.004551267	0.946702072 Hartree
76	Cl4 Ryd(3d)	0.001554676	0.887311183 Hartree
77	F5 Cor(1s)	1.999998823	-24.779104644 Hartree
78	F5 Val(2s)	1.903571611	-1.154826869 Hartree
79	F5 Ryd(3s)	0.002127895	1.676362533 Hartree
80	F5 Ryd(4s)	0.000060930	3.962185889 Hartree
81	F5 Val(2p)	1.784084771	-0.514308168 Hartree
82	F5 Ryd(3p)	0.000216441	1.650727960 Hartree
83	F5 Val(2p)	1.964770430	-0.481996637 Hartree
84	F5 Ryd(3p)	0.000319147	1.307131638 Hartree
85	F5 Val(2p)	1.862570080	-0.491938670 Hartree
86	F5 Ryd(3p)	0.000116116	1.434694879 Hartree
87	F5 Ryd(3d)	0.001974551	1.839367894 Hartree
88	F5 Ryd(3d)	0.003304074	2.094699509 Hartree
89	F5 Ryd(3d)	0.000667818	1.787000931 Hartree
90	F5 Ryd(3d)	0.002650539	2.012858653 Hartree
91	F5 Ryd(3d)	0.001643848	1.841698974 Hartree
92	F6 Cor(1s)	1.999998823	-24.779104644 Hartree
93	F6 Val(2s)	1.903571611	-1.154826869 Hartree
94	F6 Ryd(3s)	0.002127895	1.676362533 Hartree
95	F6 Ryd(4s)	0.000060930	3.962185889 Hartree
96	F6 Val(2p)	1.784084771	-0.514308168 Hartree
97	F6 Ryd(3p)	0.000216441	1.650727960 Hartree
98	F6 Val(2p)	1.964770430	-0.481996637 Hartree
99	F6 Ryd(3p)	0.000319147	1.307131638 Hartree
100	F6 Val(2p)	1.862570080	-0.491938670 Hartree
101	F6 Ryd(3p)	0.000116116	1.434694879 Hartree
102	F6 Ryd(3d)	0.001974551	1.839367894 Hartree
103	F6 Ryd(3d)	0.003304074	2.094699509 Hartree
104	F6 Ryd(3d)	0.000667818	1.787000931 Hartree
105	F6 Ryd(3d)	0.002650539	2.012858653 Hartree
106	F6 Ryd(3d)	0.001643848	1.841698974 Hartree

Natural Hybrid Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999918	-74.584456558 Hartree
2	CR(2)P1 s(100.00%)	1.999991687	-9.587496153 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999984443	-4.971095041 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999993719	-4.967381288 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999991321	-4.970388878 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999995	-101.534233300 Hartree
7	CR(2)Cl2 s(100.00%)	1.999992799	-9.592355520 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996272	-7.277687468 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999996684	-7.276045157 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999991528	-7.287055856 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999995	-101.495089229 Hartree
12	CR(2)Cl3 s(100.00%)	1.999992054	-9.540607712 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999997346	-7.231929973 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999991897	-7.241045297 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999997145	-7.231981606 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999995	-101.495089229 Hartree
17	CR(2)Cl4 s(100.00%)	1.999992054	-9.540607712 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999997346	-7.231929973 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999991897	-7.241045297 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999997145	-7.231981606 Hartree
21	CR(1)F5 s(100.00%)	1.999998823	-24.779104644 Hartree
22	CR(1)F6 s(100.00%)	1.999998823	-24.779104644 Hartree
23	LP(1)Cl2 s(88.07%)p0.14(11.93%)d0.00(0.00%)	1.985845738	-0.767857151 Hartree
24	LP(2)Cl2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.969837786	-0.374792317 Hartree
25	LP(3)Cl2 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.907350853	-0.375101478 Hartree
26	LP(1)Cl3 s(87.53%)p0.14(12.47%)d0.00(0.00%)	1.988536346	-0.728270908 Hartree
27	LP(2)Cl3 s(0.11%)p99.99(99.84%)d0.45(0.05%)	1.963917614	-0.341369783 Hartree
28	LP(3)Cl3 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.956974740	-0.339610831 Hartree
29	LP(1)Cl4 s(87.53%)p0.14(12.47%)d0.00(0.00%)	1.988536346	-0.728270908 Hartree
30	LP(2)Cl4 s(0.11%)p99.99(99.84%)d0.45(0.05%)	1.963917614	-0.341369783 Hartree
31	LP(3)Cl4 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.956974740	-0.339610831 Hartree
32	LP(1)F5 s(74.81%)p0.34(25.17%)d0.00(0.02%)	1.982823062	-0.961930786 Hartree
33	LP(2)F5 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.967302102	-0.483849492 Hartree
34	LP(3)F5 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.905289825	-0.482657381 Hartree
35	LP(1)F6 s(74.81%)p0.34(25.17%)d0.00(0.02%)	1.982823062	-0.961930786 Hartree
36	LP(2)F6 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.967302102	-0.483849492 Hartree
37	LP(3)F6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.905289825	-0.482657381 Hartree
38	BD(1)P1(Cl2) 1s(23.00%)p2.85(65.46%)d0.50(11.55%)	0.776746102	-0.199511473 Hartree
39	BD(1)Cl2(P1) 2s(11.90%)p7.36(87.57%)d0.04(0.54%)	1.327874372	-0.412477048 Hartree
40	BD(1)P1(Cl3) 1s(19.39%)p2.59(50.24%)d1.57(30.37%)	0.642369445	-0.004150611 Hartree
41	BD(1)Cl3(P1) 3s(12.33%)p7.07(87.22%)d0.04(0.45%)	1.380344017	-0.377376553 Hartree
42	BD(1)P1(Cl4) 1s(19.39%)p2.59(50.24%)d1.57(30.37%)	0.642369445	-0.004150611 Hartree
43	BD(1)Cl4(P1) 4s(12.33%)p7.07(87.22%)d0.04(0.45%)	1.380344017	-0.377376553 Hartree
44	BD(1)P1(F5) 1s(19.18%)p3.40(65.15%)d0.82(15.67%)	0.480602539	-0.006867653 Hartree
45	BD(1)F5(P1) 5s(25.17%)p2.96(74.56%)d0.01(0.27%)	1.669735580	-0.722625027 Hartree
46	BD(1)P1(F6) 1s(19.18%)p3.40(65.15%)d0.82(15.67%)	0.480602539	-0.006867653 Hartree
47	BD(1)F6(P1) 6s(25.17%)p2.96(74.56%)d0.01(0.27%)	1.669735580	-0.722625027 Hartree
48	RY(1)P1 s(0.04%)p99.99(37.74%)d99.99(62.23%)	0.043165370	0.512233329 Hartree
49	RY(2)P1 s(0.00%)p1.00(35.07%)d1.85(64.93%)	0.037015861	0.657871004 Hartree
50	RY(3)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.016317953	0.601418052 Hartree
51	RY(4)P1 s(0.00%)p1.00(3.37%)d28.66(96.63%)	0.015508148	0.542763719 Hartree
52	RY(5)P1 s(0.00%)p1.00(96.63%)d0.03(3.37%)	0.011490119	0.367891565 Hartree
53	RY(6)P1 s(0.00%)p1.00(66.60%)d0.50(33.40%)	0.007503907	0.461224556 Hartree
54	RY(7)P1 s(13.28%)p4.17(55.37%)d2.36(31.34%)	0.006088474	0.456360131 Hartree
55	RY(8)P1 s(86.70%)p0.10(8.96%)d0.05(4.34%)	0.001524835	0.367818749 Hartree
56	RY(9)P1 s(99.86%)p0.00(0.02%)d0.00(0.12%)	0.000005604	3.355052032 Hartree
57	RY(1)Cl2 s(69.92%)p0.37(25.75%)d0.06(4.34%)	0.003119581	0.633846972 Hartree
58	RY(2)Cl2 s(0.00%)p1.00(18.89%)d4.29(81.11%)	0.001054685	0.709842197 Hartree
59	RY(3)Cl2 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000311633	0.842652889 Hartree
60	RY(4)Cl2 s(0.00%)p1.00(81.17%)d0.23(18.83%)	0.000201917	0.617203863 Hartree
61	RY(5)Cl2 s(15.13%)p0.41(6.16%)d5.20(78.71%)	0.000165729	0.952871852 Hartree
62	RY(6)Cl2 s(4.19%)p2.31(9.67%)d20.56(86.14%)	0.000133906	0.758933602 Hartree
63	RY(7)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000041416	0.810431547 Hartree
64	RY(8)Cl2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000032972	0.486867275 Hartree
65	RY(9)Cl2 s(15.60%)p3.72(57.98%)d1.69(26.42%)	0.000017920	0.644411311 Hartree
66	RY(10)Cl2 s(95.19%)p0.01(0.95%)d0.04(3.85%)	0.000001247	4.083761599 Hartree
67	RY(1)Cl3 s(59.09%)p0.46(27.01%)d0.24(13.90%)	0.001536563	0.646909912 Hartree
68	RY(2)Cl3 s(0.00%)p1.00(30.27%)d2.30(69.73%)	0.000685287	0.800464256 Hartree
69	RY(3)Cl3 s(2.20%)p8.31(18.28%)d36.16(79.52%)	0.000459540	0.747726941 Hartree
70	RY(4)Cl3 s(0.00%)p1.00(59.52%)d0.68(40.48%)	0.000368987	0.582797834 Hartree
71	RY(5)Cl3 s(3.51%)p21.52(75.61%)d5.94(20.88%)	0.000360156	0.598654274 Hartree
72	RY(6)Cl3 s(30.88%)p1.95(60.20%)d0.29(8.92%)	0.000067938	0.647899884 Hartree
73	RY(7)Cl3 s(3.88%)p2.96(11.48%)d21.84(84.64%)	0.000031636	0.842562194 Hartree
74	RY(8)Cl3 s(8.52%)p0.39(3.31%)d10.35(88.17%)	0.000028482	1.078006681 Hartree
75	RY(9)Cl3 s(0.00%)p1.00(10.25%)d8.76(89.75%)	0.000013080	0.818726814 Hartree
76	RY(10)Cl3 s(91.95%)p0.05(4.58%)d0.04(3.47%)	0.000000872	4.000141847 Hartree
77	RY(1)Cl4 s(59.09%)p0.46(27.01%)d0.24(13.90%)	0.001536563	0.646909912 Hartree
78	RY(2)Cl4 s(0.00%)p1.00(30.27%)d2.30(69.73%)	0.000685287	0.800464256 Hartree
79	RY(3)Cl4 s(2.20%)p8.31(18.28%)d36.16(79.52%)	0.000459540	0.747726941 Hartree
80	RY(4)Cl4 s(0.00%)p1.00(59.52%)d0.68(40.48%)	0.000368987	0.582797834 Hartree
81	RY(5)Cl4 s(3.51%)p21.52(75.61%)d5.94(20.88%)	0.000360156	0.598654274 Hartree
82	RY(6)Cl4 s(30.88%)p1.95(60.20%)d0.29(8.92%)	0.000067938	0.647899884 Hartree
83	RY(7)Cl4 s(3.88%)p2.96(11.48%)d21.84(84.64%)	0.000031636	0.842562194 Hartree
84	RY(8)Cl4 s(8.52%)p0.39(3.31%)d10.35(88.17%)	0.000028482	1.078006680 Hartree
85	RY(9)Cl4 s(0.00%)p1.00(10.25%)d8.76(89.75%)	0.000013080	0.818726814 Hartree
86	RY(10)Cl4 s(91.95%)p0.05(4.58%)d0.04(3.47%)	0.000000872	4.000141848 Hartree
87	RY(1)F5 s(91.57%)p0.09(7.92%)d0.01(0.50%)	0.002270679	1.883562170 Hartree
88	RY(2)F5 s(0.00%)p1.00(98.72%)d0.01(1.28%)	0.000308220	1.330884168 Hartree
89	RY(3)F5 s(22.37%)p1.76(39.48%)d1.71(38.15%)	0.000118481	1.996838844 Hartree
90	RY(4)F5 s(0.00%)p1.00(0.99%)d99.55(99.01%)	0.000095185	1.843524537 Hartree
91	RY(5)F5 s(1.76%)p28.75(50.62%)d27.05(47.62%)	0.000040537	1.495931738 Hartree
92	RY(6)F5 s(21.07%)p2.36(49.69%)d1.39(29.24%)	0.000035739	2.080571497 Hartree
93	RY(7)F5 s(0.00%)p1.00(0.41%)d99.99(99.59%)	0.000026439	1.760944612 Hartree
94	RY(8)F5 s(24.81%)p0.04(0.94%)d2.99(74.25%)	0.000018833	2.338082260 Hartree
95	RY(9)F5 s(22.03%)p1.41(31.06%)d2.13(46.92%)	0.000011763	1.911573266 Hartree
96	RY(10)F5 s(16.42%)p1.26(20.69%)d3.83(62.89%)	0.000001808	2.972808105 Hartree
97	RY(1)F6 s(91.57%)p0.09(7.92%)d0.01(0.50%)	0.002270679	1.883562170 Hartree
98	RY(2)F6 s(0.00%)p1.00(98.72%)d0.01(1.28%)	0.000308220	1.330884168 Hartree
99	RY(3)F6 s(22.37%)p1.76(39.48%)d1.71(38.15%)	0.000118481	1.996838844 Hartree
100	RY(4)F6 s(0.00%)p1.00(0.99%)d99.55(99.01%)	0.000095185	1.843524537 Hartree
101	RY(5)F6 s(1.76%)p28.75(50.62%)d27.05(47.62%)	0.000040537	1.495931738 Hartree
102	RY(6)F6 s(21.07%)p2.36(49.69%)d1.39(29.24%)	0.000035739	2.080571496 Hartree
103	RY(7)F6 s(0.00%)p1.00(0.41%)d99.99(99.59%)	0.000026439	1.760944612 Hartree
104	RY(8)F6 s(24.81%)p0.04(0.94%)d2.99(74.25%)	0.000018833	2.338082259 Hartree
105	RY(9)F6 s(22.03%)p1.41(31.06%)d2.13(46.92%)	0.000011763	1.911573266 Hartree
106	RY(10)F6 s(16.42%)p1.26(20.69%)d3.83(62.89%)	0.000001808	2.972808107 Hartree

Natural Bond Orbitals

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	441	1.999999918	-74.584456558 Hartree
2	CR(2)P1	442	1.999991687	-9.587496153 Hartree
3	CR(3)P1	443	1.999984443	-4.971095041 Hartree
4	CR(4)P1	444	1.999993719	-4.967381288 Hartree
5	CR(5)P1	445	1.999991321	-4.970388878 Hartree
6	CR(1)Cl2	446	1.999999995	-101.534233300 Hartree
7	CR(2)Cl2	447	1.999992799	-9.592355520 Hartree
8	CR(3)Cl2	448	1.999996272	-7.277687468 Hartree
9	CR(4)Cl2	449	1.999996684	-7.276045157 Hartree
10	CR(5)Cl2	450	1.999991528	-7.287055856 Hartree
11	CR(1)Cl3	451	1.999999995	-101.495089229 Hartree
12	CR(2)Cl3	452	1.999992054	-9.540607712 Hartree
13	CR(3)Cl3	453	1.999997346	-7.231929973 Hartree
14	CR(4)Cl3	454	1.999991897	-7.241045297 Hartree
15	CR(5)Cl3	455	1.999997145	-7.231981606 Hartree
16	CR(1)Cl4	456	1.999999995	-101.495089229 Hartree
17	CR(2)Cl4	457	1.999992054	-9.540607712 Hartree
18	CR(3)Cl4	458	1.999997346	-7.231929973 Hartree
19	CR(4)Cl4	459	1.999991897	-7.241045297 Hartree
20	CR(5)Cl4	460	1.999997145	-7.231981606 Hartree
21	CR(1)F5	461	1.999998823	-24.779104644 Hartree
22	CR(1)F6	462	1.999998823	-24.779104644 Hartree
23	LP(1)Cl2	463	1.985845738	-0.767857151 Hartree
24	LP(2)Cl2	464	1.969837786	-0.374792317 Hartree
25	LP(3)Cl2	465	1.907350853	-0.375101478 Hartree
26	LP(1)Cl3	466	1.988536346	-0.728270908 Hartree
27	LP(2)Cl3	467	1.963917614	-0.341369783 Hartree
28	LP(3)Cl3	468	1.956974740	-0.339610831 Hartree
29	LP(1)Cl4	469	1.988536346	-0.728270908 Hartree
30	LP(2)Cl4	470	1.963917614	-0.341369783 Hartree
31	LP(3)Cl4	471	1.956974740	-0.339610831 Hartree
32	LP(1)F5	472	1.982823062	-0.961930786 Hartree
33	LP(2)F5	473	1.967302102	-0.483849492 Hartree
34	LP(3)F5	474	1.905289825	-0.482657381 Hartree
35	LP(1)F6	475	1.982823062	-0.961930786 Hartree
36	LP(2)F6	476	1.967302102	-0.483849492 Hartree
37	LP(3)F6	477	1.905289825	-0.482657381 Hartree
38	BD(1)P1-Cl2	478, 479	1.917181479	-0.628105308 Hartree
39	BD(1)P1-Cl3	480, 481	1.864916860	-0.527887755 Hartree
40	BD(1)P1-Cl4	482, 483	1.864916860	-0.527887755 Hartree
41	BD(1)P1-F5	484, 485	1.945793613	-0.885533415 Hartree
42	BD(1)P1-F6	486, 487	1.945793613	-0.885533415 Hartree
43	BD*(1)P1-Cl2		0.187438995	0.016116787 Hartree
44	BD*(1)P1-Cl3		0.157796602	0.146360592 Hartree
45	BD*(1)P1-Cl4		0.157796602	0.146360592 Hartree
46	BD*(1)P1-F5		0.204544506	0.156040735 Hartree
47	BD*(1)P1-F6		0.204544506	0.156040735 Hartree
48	RY(1)P1	488	0.043165370	0.512233329 Hartree
49	RY(2)P1	489	0.037015861	0.657871004 Hartree
50	RY(3)P1	490	0.016317953	0.601418052 Hartree
51	RY(4)P1	491	0.015508148	0.542763719 Hartree
52	RY(5)P1	492	0.011490119	0.367891565 Hartree
53	RY(6)P1	493	0.007503907	0.461224556 Hartree
54	RY(7)P1	494	0.006088474	0.456360131 Hartree
55	RY(8)P1	495	0.001524835	0.367818749 Hartree
56	RY(9)P1	496	0.000005604	3.355052032 Hartree
57	RY(1)Cl2	497	0.003119581	0.633846972 Hartree
58	RY(2)Cl2	498	0.001054685	0.709842197 Hartree
59	RY(3)Cl2	499	0.000311633	0.842652889 Hartree
60	RY(4)Cl2	500	0.000201917	0.617203863 Hartree
61	RY(5)Cl2	501	0.000165729	0.952871852 Hartree
62	RY(6)Cl2	502	0.000133906	0.758933602 Hartree
63	RY(7)Cl2	503	0.000041416	0.810431547 Hartree
64	RY(8)Cl2	504	0.000032972	0.486867275 Hartree
65	RY(9)Cl2	505	0.000017920	0.644411311 Hartree
66	RY(10)Cl2	506	0.000001247	4.083761599 Hartree
67	RY(1)Cl3	507	0.001536563	0.646909912 Hartree
68	RY(2)Cl3	508	0.000685287	0.800464256 Hartree
69	RY(3)Cl3	509	0.000459540	0.747726941 Hartree
70	RY(4)Cl3	510	0.000368987	0.582797834 Hartree
71	RY(5)Cl3	511	0.000360156	0.598654274 Hartree
72	RY(6)Cl3	512	0.000067938	0.647899884 Hartree
73	RY(7)Cl3	513	0.000031636	0.842562194 Hartree
74	RY(8)Cl3	514	0.000028482	1.078006681 Hartree
75	RY(9)Cl3	515	0.000013080	0.818726814 Hartree
76	RY(10)Cl3	516	0.000000872	4.000141847 Hartree
77	RY(1)Cl4	517	0.001536563	0.646909912 Hartree
78	RY(2)Cl4	518	0.000685287	0.800464256 Hartree
79	RY(3)Cl4	519	0.000459540	0.747726941 Hartree
80	RY(4)Cl4	520	0.000368987	0.582797834 Hartree
81	RY(5)Cl4	521	0.000360156	0.598654274 Hartree
82	RY(6)Cl4	522	0.000067938	0.647899884 Hartree
83	RY(7)Cl4	523	0.000031636	0.842562194 Hartree
84	RY(8)Cl4	524	0.000028482	1.078006680 Hartree
85	RY(9)Cl4	525	0.000013080	0.818726814 Hartree
86	RY(10)Cl4	526	0.000000872	4.000141848 Hartree
87	RY(1)F5	527	0.002270679	1.883562170 Hartree
88	RY(2)F5	528	0.000308220	1.330884168 Hartree
89	RY(3)F5	529	0.000118481	1.996838844 Hartree
90	RY(4)F5	530	0.000095185	1.843524537 Hartree
91	RY(5)F5	531	0.000040537	1.495931738 Hartree
92	RY(6)F5	532	0.000035739	2.080571497 Hartree
93	RY(7)F5	533	0.000026439	1.760944612 Hartree
94	RY(8)F5	534	0.000018833	2.338082260 Hartree
95	RY(9)F5	535	0.000011763	1.911573266 Hartree
96	RY(10)F5	536	0.000001808	2.972808105 Hartree
97	RY(1)F6	537	0.002270679	1.883562170 Hartree
98	RY(2)F6	538	0.000308220	1.330884168 Hartree
99	RY(3)F6	539	0.000118481	1.996838844 Hartree
100	RY(4)F6	540	0.000095185	1.843524537 Hartree
101	RY(5)F6	541	0.000040537	1.495931738 Hartree
102	RY(6)F6	542	0.000035739	2.080571496 Hartree
103	RY(7)F6	543	0.000026439	1.760944612 Hartree
104	RY(8)F6	544	0.000018833	2.338082259 Hartree
105	RY(9)F6	545	0.000011763	1.911573266 Hartree
106	RY(10)F6	546	0.000001808	2.972808107 Hartree

Quote