WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl2F3P
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-1561.3484781 Hartree
Dipole Moment	0.6297 Debye
Server	batch (413485)
CPU time	82.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	1.174841
2	Cl	-0.106068
3	Cl	-0.235220
4	F	-0.319269
5	F	-0.257142
6	F	-0.257142

Molecular Orbitals

Display Range		- / 102
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.59603 Hartree
2	-	2	-101.55579 Hartree
3	-	2	-77.37359 Hartree
4	-	2	-24.77328 Hartree
5	-	2	-24.77328 Hartree
6	-	2	-24.73135 Hartree
7	-	2	-9.51564 Hartree
8	-	2	-9.47554 Hartree
9	-	2	-7.27925 Hartree
10	-	2	-7.27023 Hartree
11	-	2	-7.26853 Hartree
12	-	2	-7.23864 Hartree
13	-	2	-7.22961 Hartree
14	-	2	-7.22954 Hartree
15	-	2	-6.80971 Hartree
16	-	2	-4.97497 Hartree
17	-	2	-4.97413 Hartree
18	-	2	-4.97186 Hartree
19	-	2	-1.30420 Hartree
20	-	2	-1.26725 Hartree
21	-	2	-1.22180 Hartree
22	-	2	-0.90975 Hartree
23	-	2	-0.84560 Hartree
24	-	2	-0.69705 Hartree
25	-	2	-0.60086 Hartree
26	-	2	-0.57535 Hartree
27	-	2	-0.56815 Hartree
28	-	2	-0.52001 Hartree
29	-	2	-0.50177 Hartree
30	-	2	-0.49273 Hartree
31	-	2	-0.47522 Hartree
32	-	2	-0.45519 Hartree
33	-	2	-0.43315 Hartree
34	-	2	-0.39589 Hartree
35	-	2	-0.38495 Hartree
36	-	2	-0.37189 Hartree
37	-	2	-0.33655 Hartree
38	-	2	-0.32793 Hartree
39	-	0	-0.09676 Hartree
40	-	0	0.01057 Hartree
41	-	0	0.03369 Hartree
42	-	0	0.09558 Hartree
43	-	0	0.22648 Hartree
44	-	0	0.25359 Hartree
45	-	0	0.27887 Hartree
46	-	0	0.30085 Hartree
47	-	0	0.35747 Hartree
48	-	0	0.40224 Hartree
49	-	0	0.41850 Hartree
50	-	0	0.44495 Hartree
51	-	0	0.45352 Hartree
52	-	0	0.48039 Hartree
53	-	0	0.49528 Hartree
54	-	0	0.52154 Hartree
55	-	0	0.52949 Hartree
56	-	0	0.55377 Hartree
57	-	0	0.64098 Hartree
58	-	0	0.70097 Hartree
59	-	0	0.76582 Hartree
60	-	0	0.81795 Hartree
61	-	0	0.83587 Hartree
62	-	0	0.84896 Hartree
63	-	0	0.85389 Hartree
64	-	0	0.88694 Hartree
65	-	0	0.89382 Hartree
66	-	0	0.90229 Hartree
67	-	0	0.91062 Hartree
68	-	0	1.10738 Hartree
69	-	0	1.10797 Hartree
70	-	0	1.14298 Hartree
71	-	0	1.14846 Hartree
72	-	0	1.16502 Hartree
73	-	0	1.21588 Hartree
74	-	0	1.25674 Hartree
75	-	0	1.28792 Hartree
76	-	0	1.35914 Hartree
77	-	0	1.42014 Hartree
78	-	0	1.44763 Hartree
79	-	0	1.57196 Hartree
80	-	0	1.70044 Hartree
81	-	0	1.73934 Hartree
82	-	0	1.74781 Hartree
83	-	0	1.75602 Hartree
84	-	0	1.76371 Hartree
85	-	0	1.78495 Hartree
86	-	0	1.82890 Hartree
87	-	0	1.83303 Hartree
88	-	0	1.90065 Hartree
89	-	0	1.97107 Hartree
90	-	0	2.00000 Hartree
91	-	0	2.01398 Hartree
92	-	0	2.02223 Hartree
93	-	0	2.15294 Hartree
94	-	0	2.59846 Hartree
95	-	0	2.79167 Hartree
96	-	0	2.84994 Hartree
97	-	0	3.43276 Hartree
98	-	0	4.08665 Hartree
99	-	0	4.18619 Hartree
100	-	0	4.21916 Hartree
101	-	0	4.44222 Hartree
102	-	0	4.66085 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	2.16837
2	Cl	-0.22419
3	Cl	-0.31686
4	F	-0.56578
5	F	-0.53077
6	F	-0.53077

Natural Atomic Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999912	-74.137469818 Hartree
2	P1 Cor(2s)	1.999989766	-10.045663645 Hartree
3	P1 Val(3s)	0.968562051	-0.449857168 Hartree
4	P1 Ryd(4s)	0.002541340	0.464819326 Hartree
5	P1 Ryd(5s)	0.000064639	3.219722059 Hartree
6	P1 Cor(2p)	1.999990247	-4.973551049 Hartree
7	P1 Val(3p)	0.614622933	-0.159187331 Hartree
8	P1 Ryd(4p)	0.014516109	0.300229430 Hartree
9	P1 Cor(2p)	1.999989579	-4.972365878 Hartree
10	P1 Val(3p)	0.612522935	-0.131832241 Hartree
11	P1 Ryd(4p)	0.013521365	0.330019624 Hartree
12	P1 Cor(2p)	1.999984630	-4.974927595 Hartree
13	P1 Val(3p)	0.472986161	-0.115115522 Hartree
14	P1 Ryd(4p)	0.012867435	0.320897847 Hartree
15	P1 Ryd(3d)	0.030747644	0.741510931 Hartree
16	P1 Ryd(3d)	0.018121452	0.818528491 Hartree
17	P1 Ryd(3d)	0.018817756	0.675351552 Hartree
18	P1 Ryd(3d)	0.026045809	0.673420732 Hartree
19	P1 Ryd(3d)	0.025738233	0.829207583 Hartree
20	Cl2 Cor(1s)	1.999999994	-101.520906809 Hartree
21	Cl2 Cor(2s)	1.999992392	-9.590296174 Hartree
22	Cl2 Val(3s)	1.911217472	-0.809353424 Hartree
23	Cl2 Ryd(4s)	0.001614022	0.663366480 Hartree
24	Cl2 Ryd(5s)	0.000017824	4.196654742 Hartree
25	Cl2 Cor(2p)	1.999991719	-7.276809813 Hartree
26	Cl2 Val(3p)	1.538371727	-0.368736447 Hartree
27	Cl2 Ryd(4p)	0.001124827	0.508014645 Hartree
28	Cl2 Cor(2p)	1.999995873	-7.270958269 Hartree
29	Cl2 Val(3p)	1.848785362	-0.369208059 Hartree
30	Cl2 Ryd(4p)	0.000765884	0.488518873 Hartree
31	Cl2 Cor(2p)	1.999996258	-7.270213880 Hartree
32	Cl2 Val(3p)	1.910891367	-0.369807732 Hartree
33	Cl2 Ryd(4p)	0.000180604	0.481987715 Hartree
34	Cl2 Ryd(3d)	0.004465468	0.908533997 Hartree
35	Cl2 Ryd(3d)	0.001720801	0.840230093 Hartree
36	Cl2 Ryd(3d)	0.000522324	0.821872950 Hartree
37	Cl2 Ryd(3d)	0.002999743	0.875853653 Hartree
38	Cl2 Ryd(3d)	0.001537647	0.857649768 Hartree
39	Cl3 Cor(1s)	1.999999995	-101.469979351 Hartree
40	Cl3 Cor(2s)	1.999993385	-9.560931440 Hartree
41	Cl3 Val(3s)	1.922115076	-0.778004263 Hartree
42	Cl3 Ryd(4s)	0.000624598	0.694096857 Hartree
43	Cl3 Ryd(5s)	0.000017151	4.220414253 Hartree
44	Cl3 Cor(2p)	1.999996054	-7.230980817 Hartree
45	Cl3 Val(3p)	1.880576301	-0.337568629 Hartree
46	Cl3 Ryd(4p)	0.000602302	0.509162098 Hartree
47	Cl3 Cor(2p)	1.999992880	-7.237176465 Hartree
48	Cl3 Val(3p)	1.544232363	-0.336651968 Hartree
49	Cl3 Ryd(4p)	0.001007071	0.539779568 Hartree
50	Cl3 Cor(2p)	1.999997395	-7.229591348 Hartree
51	Cl3 Val(3p)	1.958035579	-0.337779780 Hartree
52	Cl3 Ryd(4p)	0.000491568	0.484332232 Hartree
53	Cl3 Ryd(3d)	0.003162406	0.915193622 Hartree
54	Cl3 Ryd(3d)	0.000346021	0.856564080 Hartree
55	Cl3 Ryd(3d)	0.001245737	0.861070415 Hartree
56	Cl3 Ryd(3d)	0.002856024	0.901420694 Hartree
57	Cl3 Ryd(3d)	0.001569354	0.888404620 Hartree
58	F4 Cor(1s)	1.999998782	-24.731231804 Hartree
59	F4 Val(2s)	1.905600127	-1.116697807 Hartree
60	F4 Ryd(3s)	0.001312679	1.827095192 Hartree
61	F4 Ryd(4s)	0.000185820	3.783017050 Hartree
62	F4 Val(2p)	1.910537978	-0.451505938 Hartree
63	F4 Ryd(3p)	0.000355118	1.405377787 Hartree
64	F4 Val(2p)	1.793215770	-0.470955572 Hartree
65	F4 Ryd(3p)	0.000238366	1.756722497 Hartree
66	F4 Val(2p)	1.944308500	-0.442365032 Hartree
67	F4 Ryd(3p)	0.000344344	1.286862278 Hartree
68	F4 Ryd(3d)	0.003161925	2.075500026 Hartree
69	F4 Ryd(3d)	0.000618642	1.829096900 Hartree
70	F4 Ryd(3d)	0.001858621	1.888250852 Hartree
71	F4 Ryd(3d)	0.002780892	1.990636046 Hartree
72	F4 Ryd(3d)	0.001259602	1.934405001 Hartree
73	F5 Cor(1s)	1.999998746	-24.773204245 Hartree
74	F5 Val(2s)	1.904253538	-1.153166067 Hartree
75	F5 Ryd(3s)	0.001429353	1.764335162 Hartree
76	F5 Ryd(4s)	0.000052721	3.987537180 Hartree
77	F5 Val(2p)	1.879972231	-0.485794021 Hartree
78	F5 Ryd(3p)	0.000221274	1.403957517 Hartree
79	F5 Val(2p)	1.944904743	-0.478184782 Hartree
80	F5 Ryd(3p)	0.000317297	1.336299476 Hartree
81	F5 Val(2p)	1.788906107	-0.506685614 Hartree
82	F5 Ryd(3p)	0.000195323	1.624684513 Hartree
83	F5 Ryd(3d)	0.000834469	1.819619246 Hartree
84	F5 Ryd(3d)	0.003195871	2.060402350 Hartree
85	F5 Ryd(3d)	0.002163577	1.900202586 Hartree
86	F5 Ryd(3d)	0.000790051	1.811753097 Hartree
87	F5 Ryd(3d)	0.003534835	2.028215981 Hartree
88	F6 Cor(1s)	1.999998746	-24.773204245 Hartree
89	F6 Val(2s)	1.904253538	-1.153166067 Hartree
90	F6 Ryd(3s)	0.001429353	1.764335162 Hartree
91	F6 Ryd(4s)	0.000052721	3.987537180 Hartree
92	F6 Val(2p)	1.879972231	-0.485794021 Hartree
93	F6 Ryd(3p)	0.000221274	1.403957517 Hartree
94	F6 Val(2p)	1.944904743	-0.478184782 Hartree
95	F6 Ryd(3p)	0.000317297	1.336299476 Hartree
96	F6 Val(2p)	1.788906107	-0.506685614 Hartree
97	F6 Ryd(3p)	0.000195323	1.624684513 Hartree
98	F6 Ryd(3d)	0.000834469	1.819619246 Hartree
99	F6 Ryd(3d)	0.003195871	2.060402350 Hartree
100	F6 Ryd(3d)	0.002163577	1.900202586 Hartree
101	F6 Ryd(3d)	0.000790051	1.811753097 Hartree
102	F6 Ryd(3d)	0.003534835	2.028215981 Hartree

Natural Hybrid Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999912	-74.137469818 Hartree
2	CR(2)P1 s(100.00%)	1.999989766	-10.045663645 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999990247	-4.973551049 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999989579	-4.972365878 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999984630	-4.974927595 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999994	-101.520906809 Hartree
7	CR(2)Cl2 s(100.00%)	1.999992392	-9.590296174 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999991719	-7.276809813 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999995873	-7.270958269 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999996258	-7.270213880 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999995	-101.469979351 Hartree
12	CR(2)Cl3 s(100.00%)	1.999993385	-9.560931440 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999996054	-7.230980817 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999992880	-7.237176465 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999997395	-7.229591348 Hartree
16	CR(1)F4 s(100.00%)	1.999998782	-24.731231804 Hartree
17	CR(1)F5 s(100.00%)	1.999998746	-24.773204245 Hartree
18	CR(1)F6 s(100.00%)	1.999998746	-24.773204245 Hartree
19	LP(1)Cl2 s(86.97%)p0.15(13.03%)d0.00(0.00%)	1.988871478	-0.758634337 Hartree
20	LP(2)Cl2 s(1.05%)p94.46(98.90%)d0.05(0.05%)	1.971410406	-0.372819647 Hartree
21	LP(3)Cl2 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.912948103	-0.369967113 Hartree
22	LP(1)Cl3 s(88.27%)p0.13(11.72%)d0.00(0.00%)	1.989156301	-0.731438804 Hartree
23	LP(2)Cl3 s(0.48%)p99.99(99.47%)d0.10(0.05%)	1.967723536	-0.341089976 Hartree
24	LP(3)Cl3 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.959092835	-0.338029921 Hartree
25	LP(1)F4 s(74.08%)p0.35(25.91%)d0.00(0.02%)	1.986017907	-0.921250751 Hartree
26	LP(2)F4 s(0.23%)p99.99(99.64%)d0.53(0.12%)	1.955738798	-0.446882381 Hartree
27	LP(3)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.946664283	-0.444017561 Hartree
28	LP(1)F5 s(73.78%)p0.36(26.21%)d0.00(0.02%)	1.986134743	-0.952057323 Hartree
29	LP(2)F5 s(0.77%)p99.99(99.11%)d0.16(0.13%)	1.965252806	-0.483005528 Hartree
30	LP(3)F5 s(0.02%)p99.99(99.83%)d7.86(0.15%)	1.910372855	-0.478452212 Hartree
31	LP(1)F6 s(73.78%)p0.36(26.21%)d0.00(0.02%)	1.986134743	-0.952057323 Hartree
32	LP(2)F6 s(0.77%)p99.99(99.11%)d0.16(0.13%)	1.965252806	-0.483005528 Hartree
33	LP(3)F6 s(0.02%)p99.99(99.83%)d7.86(0.15%)	1.910372855	-0.478452212 Hartree
34	BD(1)P1(Cl2) 1s(23.53%)p2.72(64.10%)d0.53(12.37%)	0.744765349	-0.163741617 Hartree
35	BD(1)Cl2(P1) 2s(11.95%)p7.32(87.52%)d0.04(0.53%)	1.346630925	-0.408477076 Hartree
36	BD(1)P1(Cl3) 1s(20.13%)p2.61(52.59%)d1.36(27.28%)	0.636752557	0.000766193 Hartree
37	BD(1)Cl3(P1) 3s(11.22%)p7.87(88.33%)d0.04(0.45%)	1.397756529	-0.374188706 Hartree
38	BD(1)P1(F4) 1s(17.51%)p2.71(47.42%)d2.00(35.07%)	0.373334729	0.271834055 Hartree
39	BD(1)F4(P1) 4s(25.67%)p2.89(74.07%)d0.01(0.26%)	1.674710903	-0.676679030 Hartree
40	BD(1)P1(F5) 1s(19.45%)p3.39(65.87%)d0.75(14.68%)	0.466485640	0.017262917 Hartree
41	BD(1)F5(P1) 5s(25.41%)p2.92(74.30%)d0.01(0.28%)	1.666646138	-0.718282238 Hartree
42	BD(1)P1(F6) 1s(19.45%)p3.39(65.87%)d0.75(14.68%)	0.466485640	0.017262917 Hartree
43	BD(1)F6(P1) 6s(25.41%)p2.92(74.30%)d0.01(0.28%)	1.666646138	-0.718282238 Hartree
44	RY(1)P1 s(0.07%)p99.99(36.43%)d99.99(63.50%)	0.043693101	0.510952705 Hartree
45	RY(2)P1 s(0.00%)p1.00(32.73%)d2.05(67.27%)	0.038250247	0.654886556 Hartree
46	RY(3)P1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.018187598	0.650070360 Hartree
47	RY(4)P1 s(0.67%)p3.74(2.53%)d99.99(96.80%)	0.018075066	0.600943925 Hartree
48	RY(5)P1 s(4.90%)p18.78(92.04%)d0.62(3.06%)	0.013647091	0.336863260 Hartree
49	RY(6)P1 s(0.00%)p1.00(69.13%)d0.45(30.87%)	0.005954086	0.447432824 Hartree
50	RY(7)P1 s(13.14%)p4.36(57.35%)d2.25(29.51%)	0.004972014	0.448858302 Hartree
51	RY(8)P1 s(82.08%)p0.16(13.49%)d0.05(4.43%)	0.001064429	0.668957166 Hartree
52	RY(9)P1 s(99.06%)p0.00(0.41%)d0.01(0.52%)	0.000008314	3.055365753 Hartree
53	RY(1)Cl2 s(68.37%)p0.37(25.13%)d0.10(6.50%)	0.002389751	0.685509835 Hartree
54	RY(2)Cl2 s(0.75%)p4.90(3.67%)d99.99(95.58%)	0.000875267	0.847953027 Hartree
55	RY(3)Cl2 s(5.45%)p15.16(82.56%)d2.20(11.99%)	0.000461232	0.522133669 Hartree
56	RY(4)Cl2 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000303718	0.850853807 Hartree
57	RY(5)Cl2 s(13.93%)p1.04(14.51%)d5.14(71.56%)	0.000146942	0.929339045 Hartree
58	RY(6)Cl2 s(1.66%)p13.03(21.61%)d46.29(76.74%)	0.000102736	0.763432817 Hartree
59	RY(7)Cl2 s(0.00%)p1.00(16.12%)d5.20(83.88%)	0.000042258	0.762417316 Hartree
60	RY(8)Cl2 s(0.00%)p1.00(83.75%)d0.19(16.25%)	0.000021017	0.530979017 Hartree
61	RY(9)Cl2 s(14.21%)p3.70(52.52%)d2.34(33.27%)	0.000009378	0.640085271 Hartree
62	RY(10)Cl2 s(95.67%)p0.01(0.55%)d0.04(3.77%)	0.000001861	4.102771621 Hartree
63	RY(1)Cl3 s(50.05%)p0.68(34.23%)d0.31(15.72%)	0.001255624	0.694771723 Hartree
64	RY(2)Cl3 s(0.00%)p1.00(30.99%)d2.23(69.01%)	0.000657350	0.794752740 Hartree
65	RY(3)Cl3 s(0.87%)p10.40(9.02%)d99.99(90.12%)	0.000465619	0.811426641 Hartree
66	RY(4)Cl3 s(0.00%)p1.00(60.39%)d0.66(39.61%)	0.000345991	0.582180140 Hartree
67	RY(5)Cl3 s(5.55%)p15.20(84.28%)d1.83(10.17%)	0.000298742	0.566597337 Hartree
68	RY(6)Cl3 s(2.35%)p4.99(11.73%)d36.58(85.92%)	0.000048570	0.919814584 Hartree
69	RY(7)Cl3 s(35.56%)p1.44(51.10%)d0.38(13.34%)	0.000033050	0.862938817 Hartree
70	RY(8)Cl3 s(16.62%)p0.13(2.16%)d4.89(81.22%)	0.000024059	1.010443503 Hartree
71	RY(9)Cl3 s(0.00%)p1.00(8.67%)d10.53(91.33%)	0.000022729	0.825283989 Hartree
72	RY(10)Cl3 s(89.04%)p0.09(7.95%)d0.03(3.01%)	0.000000616	3.796971733 Hartree
73	RY(1)F4 s(85.62%)p0.15(12.90%)d0.02(1.48%)	0.001497933	2.068165788 Hartree
74	RY(2)F4 s(0.00%)p1.00(80.88%)d0.24(19.12%)	0.000421034	1.451845412 Hartree
75	RY(3)F4 s(25.07%)p2.39(59.96%)d0.60(14.97%)	0.000385524	1.993140919 Hartree
76	RY(4)F4 s(46.69%)p0.84(39.06%)d0.31(14.24%)	0.000183965	2.442074185 Hartree
77	RY(5)F4 s(2.05%)p12.64(25.97%)d35.04(71.98%)	0.000058304	1.801298944 Hartree
78	RY(6)F4 s(1.12%)p2.14(2.41%)d85.89(96.47%)	0.000042063	1.884193554 Hartree
79	RY(7)F4 s(0.00%)p1.00(2.73%)d35.58(97.27%)	0.000036124	1.845653732 Hartree
80	RY(8)F4 s(8.49%)p2.44(20.74%)d8.34(70.77%)	0.000009482	1.719302560 Hartree
81	RY(9)F4 s(0.00%)p1.00(16.50%)d5.06(83.50%)	0.000008666	1.708363415 Hartree
82	RY(10)F4 s(30.97%)p1.27(39.34%)d0.96(29.69%)	0.000003396	2.870230493 Hartree
83	RY(1)F5 s(88.30%)p0.13(11.19%)d0.01(0.51%)	0.001607339	1.953099550 Hartree
84	RY(2)F5 s(2.76%)p30.14(83.23%)d5.07(14.01%)	0.000425331	1.471250424 Hartree
85	RY(3)F5 s(12.10%)p3.80(45.95%)d3.47(41.95%)	0.000120174	1.849957445 Hartree
86	RY(4)F5 s(0.64%)p28.70(18.47%)d99.99(80.88%)	0.000070832	1.767478311 Hartree
87	RY(5)F5 s(16.87%)p1.49(25.21%)d3.43(57.92%)	0.000049509	2.030747350 Hartree
88	RY(6)F5 s(15.93%)p1.69(26.91%)d3.59(57.16%)	0.000036209	2.017042028 Hartree
89	RY(7)F5 s(0.42%)p80.98(34.18%)d99.99(65.40%)	0.000033043	1.588492907 Hartree
90	RY(8)F5 s(7.92%)p5.28(41.86%)d6.34(50.22%)	0.000012583	1.544085501 Hartree
91	RY(9)F5 s(48.33%)p0.05(2.57%)d1.02(49.11%)	0.000007763	2.971441132 Hartree
92	RY(10)F5 s(6.75%)p1.63(10.98%)d12.19(82.27%)	0.000002064	2.551379278 Hartree
93	RY(1)F6 s(88.30%)p0.13(11.19%)d0.01(0.51%)	0.001607339	1.953099550 Hartree
94	RY(2)F6 s(2.76%)p30.14(83.23%)d5.07(14.01%)	0.000425331	1.471250424 Hartree
95	RY(3)F6 s(12.10%)p3.80(45.95%)d3.47(41.95%)	0.000120174	1.849957445 Hartree
96	RY(4)F6 s(0.64%)p28.70(18.47%)d99.99(80.88%)	0.000070832	1.767478311 Hartree
97	RY(5)F6 s(16.87%)p1.49(25.21%)d3.43(57.92%)	0.000049509	2.030747350 Hartree
98	RY(6)F6 s(15.93%)p1.69(26.91%)d3.59(57.16%)	0.000036209	2.017042028 Hartree
99	RY(7)F6 s(0.42%)p80.98(34.18%)d99.99(65.40%)	0.000033043	1.588492907 Hartree
100	RY(8)F6 s(7.92%)p5.28(41.86%)d6.34(50.22%)	0.000012583	1.544085501 Hartree
101	RY(9)F6 s(48.33%)p0.05(2.57%)d1.02(49.11%)	0.000007763	2.971441132 Hartree
102	RY(10)F6 s(6.75%)p1.63(10.98%)d12.19(82.27%)	0.000002064	2.551379277 Hartree

Natural Bond Orbitals

Display Range		- / 102
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	857	1.999999912	-74.137469818 Hartree
2	CR(2)P1	858	1.999989766	-10.045663645 Hartree
3	CR(3)P1	859	1.999990247	-4.973551049 Hartree
4	CR(4)P1	860	1.999989579	-4.972365878 Hartree
5	CR(5)P1	861	1.999984630	-4.974927595 Hartree
6	CR(1)Cl2	862	1.999999994	-101.520906809 Hartree
7	CR(2)Cl2	863	1.999992392	-9.590296174 Hartree
8	CR(3)Cl2	864	1.999991719	-7.276809813 Hartree
9	CR(4)Cl2	865	1.999995873	-7.270958269 Hartree
10	CR(5)Cl2	866	1.999996258	-7.270213880 Hartree
11	CR(1)Cl3	867	1.999999995	-101.469979351 Hartree
12	CR(2)Cl3	868	1.999993385	-9.560931440 Hartree
13	CR(3)Cl3	869	1.999996054	-7.230980817 Hartree
14	CR(4)Cl3	870	1.999992880	-7.237176465 Hartree
15	CR(5)Cl3	871	1.999997395	-7.229591348 Hartree
16	CR(1)F4	872	1.999998782	-24.731231804 Hartree
17	CR(1)F5	873	1.999998746	-24.773204245 Hartree
18	CR(1)F6	874	1.999998746	-24.773204245 Hartree
19	LP(1)Cl2	875	1.988871478	-0.758634337 Hartree
20	LP(2)Cl2	876	1.971410406	-0.372819647 Hartree
21	LP(3)Cl2	877	1.912948103	-0.369967113 Hartree
22	LP(1)Cl3	878	1.989156301	-0.731438804 Hartree
23	LP(2)Cl3	879	1.967723536	-0.341089976 Hartree
24	LP(3)Cl3	880	1.959092835	-0.338029921 Hartree
25	LP(1)F4	881	1.986017907	-0.921250751 Hartree
26	LP(2)F4	882	1.955738798	-0.446882381 Hartree
27	LP(3)F4	883	1.946664283	-0.444017561 Hartree
28	LP(1)F5	884	1.986134743	-0.952057323 Hartree
29	LP(2)F5	885	1.965252806	-0.483005528 Hartree
30	LP(3)F5	886	1.910372855	-0.478452212 Hartree
31	LP(1)F6	887	1.986134743	-0.952057323 Hartree
32	LP(2)F6	888	1.965252806	-0.483005528 Hartree
33	LP(3)F6	889	1.910372855	-0.478452212 Hartree
34	BD(1)P1-Cl2	890, 891	1.923238955	-0.617422095 Hartree
35	BD(1)P1-Cl3	892, 893	1.881271913	-0.526064394 Hartree
36	BD(1)P1-F4	894, 895	1.913384954	-0.809258131 Hartree
37	BD(1)P1-F5	896, 897	1.949679289	-0.882739688 Hartree
38	BD(1)P1-F6	898, 899	1.949679289	-0.882739688 Hartree
39	BD*(1)P1-Cl2		0.168157319	0.045203403 Hartree
40	BD*(1)P1-Cl3		0.153237173	0.152641882 Hartree
41	BD*(1)P1-F4		0.134660679	0.404413156 Hartree
42	BD*(1)P1-F5		0.183452489	0.181720366 Hartree
43	BD*(1)P1-F6		0.183452489	0.181720366 Hartree
44	RY(1)P1	900	0.043693101	0.510952705 Hartree
45	RY(2)P1	901	0.038250247	0.654886556 Hartree
46	RY(3)P1	902	0.018187598	0.650070360 Hartree
47	RY(4)P1	903	0.018075066	0.600943925 Hartree
48	RY(5)P1	904	0.013647091	0.336863260 Hartree
49	RY(6)P1	905	0.005954086	0.447432824 Hartree
50	RY(7)P1	906	0.004972014	0.448858302 Hartree
51	RY(8)P1	907	0.001064429	0.668957166 Hartree
52	RY(9)P1	908	0.000008314	3.055365753 Hartree
53	RY(1)Cl2	909	0.002389751	0.685509835 Hartree
54	RY(2)Cl2	910	0.000875267	0.847953027 Hartree
55	RY(3)Cl2	911	0.000461232	0.522133669 Hartree
56	RY(4)Cl2	912	0.000303718	0.850853807 Hartree
57	RY(5)Cl2	913	0.000146942	0.929339045 Hartree
58	RY(6)Cl2	914	0.000102736	0.763432817 Hartree
59	RY(7)Cl2	915	0.000042258	0.762417316 Hartree
60	RY(8)Cl2	916	0.000021017	0.530979017 Hartree
61	RY(9)Cl2	917	0.000009378	0.640085271 Hartree
62	RY(10)Cl2	918	0.000001861	4.102771621 Hartree
63	RY(1)Cl3	919	0.001255624	0.694771723 Hartree
64	RY(2)Cl3	920	0.000657350	0.794752740 Hartree
65	RY(3)Cl3	921	0.000465619	0.811426641 Hartree
66	RY(4)Cl3	922	0.000345991	0.582180140 Hartree
67	RY(5)Cl3	923	0.000298742	0.566597337 Hartree
68	RY(6)Cl3	924	0.000048570	0.919814584 Hartree
69	RY(7)Cl3	925	0.000033050	0.862938817 Hartree
70	RY(8)Cl3	926	0.000024059	1.010443503 Hartree
71	RY(9)Cl3	927	0.000022729	0.825283989 Hartree
72	RY(10)Cl3	928	0.000000616	3.796971733 Hartree
73	RY(1)F4	929	0.001497933	2.068165788 Hartree
74	RY(2)F4	930	0.000421034	1.451845412 Hartree
75	RY(3)F4	931	0.000385524	1.993140919 Hartree
76	RY(4)F4	932	0.000183965	2.442074185 Hartree
77	RY(5)F4	933	0.000058304	1.801298944 Hartree
78	RY(6)F4	934	0.000042063	1.884193554 Hartree
79	RY(7)F4	935	0.000036124	1.845653732 Hartree
80	RY(8)F4	936	0.000009482	1.719302560 Hartree
81	RY(9)F4	937	0.000008666	1.708363415 Hartree
82	RY(10)F4	938	0.000003396	2.870230493 Hartree
83	RY(1)F5	939	0.001607339	1.953099550 Hartree
84	RY(2)F5	940	0.000425331	1.471250424 Hartree
85	RY(3)F5	941	0.000120174	1.849957445 Hartree
86	RY(4)F5	942	0.000070832	1.767478311 Hartree
87	RY(5)F5	943	0.000049509	2.030747350 Hartree
88	RY(6)F5	944	0.000036209	2.017042028 Hartree
89	RY(7)F5	945	0.000033043	1.588492907 Hartree
90	RY(8)F5	946	0.000012583	1.544085501 Hartree
91	RY(9)F5	947	0.000007763	2.971441132 Hartree
92	RY(10)F5	948	0.000002064	2.551379278 Hartree
93	RY(1)F6	949	0.001607339	1.953099550 Hartree
94	RY(2)F6	950	0.000425331	1.471250424 Hartree
95	RY(3)F6	951	0.000120174	1.849957445 Hartree
96	RY(4)F6	952	0.000070832	1.767478311 Hartree
97	RY(5)F6	953	0.000049509	2.030747350 Hartree
98	RY(6)F6	954	0.000036209	2.017042028 Hartree
99	RY(7)F6	955	0.000033043	1.588492907 Hartree
100	RY(8)F6	956	0.000012583	1.544085501 Hartree
101	RY(9)F6	957	0.000007763	2.971441132 Hartree
102	RY(10)F6	958	0.000002064	2.551379277 Hartree

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