WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl2F3P
Symmetry	C3H
Basis	6-31G(d)
RB3LYP Energy	-1561.34407027 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413483)
CPU time	51.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	P	1.261524
2	F	-0.256829
3	Cl	-0.245519
4	Cl	-0.245519
5	F	-0.256829
6	F	-0.256829

Molecular Orbitals

Display Range		- / 102
Orbital	Symmetry	Occupancy	Energy	Actions
1	A'	2	-101.55901 Hartree
2	A"	2	-101.55901 Hartree
3	A'	2	-77.38360 Hartree
4	E'	2	-24.78418 Hartree
5	E'	2	-24.78418 Hartree
6	A'	2	-24.78417 Hartree
7	A"	2	-9.47903 Hartree
8	A'	2	-9.47901 Hartree
9	A'	2	-7.24203 Hartree
10	A"	2	-7.24202 Hartree
11	E'	2	-7.23307 Hartree
12	E'	2	-7.23307 Hartree
13	E"	2	-7.23306 Hartree
14	E"	2	-7.23306 Hartree
15	A'	2	-6.81962 Hartree
16	E'	2	-4.98499 Hartree
17	E'	2	-4.98499 Hartree
18	A"	2	-4.98085 Hartree
19	A'	2	-1.31091 Hartree
20	E'	2	-1.27826 Hartree
21	E'	2	-1.27826 Hartree
22	A'	2	-0.86598 Hartree
23	A"	2	-0.86082 Hartree
24	A'	2	-0.70351 Hartree
25	E'	2	-0.61054 Hartree
26	E'	2	-0.61054 Hartree
27	A"	2	-0.56468 Hartree
28	E'	2	-0.52382 Hartree
29	E'	2	-0.52382 Hartree
30	E"	2	-0.51682 Hartree
31	E"	2	-0.51682 Hartree
32	A'	2	-0.48707 Hartree
33	A'	2	-0.41816 Hartree
34	A"	2	-0.40335 Hartree
35	E'	2	-0.34701 Hartree
36	E'	2	-0.34701 Hartree
37	E"	2	-0.33758 Hartree
38	E"	2	-0.33758 Hartree
39	A'	0	-0.07701 Hartree
40	A"	0	0.03011 Hartree
41	E'	0	0.03236 Hartree
42	E'	0	0.03236 Hartree
43	A'	0	0.21124 Hartree
44	A"	0	0.25524 Hartree
45	E'	0	0.29605 Hartree
46	E'	0	0.29605 Hartree
47	A'	0	0.38128 Hartree
48	E"	0	0.42060 Hartree
49	E"	0	0.42060 Hartree
50	A"	0	0.46236 Hartree
51	E'	0	0.48025 Hartree
52	E'	0	0.48025 Hartree
53	E"	0	0.49944 Hartree
54	E"	0	0.49944 Hartree
55	A'	0	0.50503 Hartree
56	A'	0	0.65574 Hartree
57	A"	0	0.68199 Hartree
58	E'	0	0.73610 Hartree
59	E'	0	0.73610 Hartree
60	E"	0	0.84243 Hartree
61	E"	0	0.84243 Hartree
62	E'	0	0.84692 Hartree
63	E'	0	0.84692 Hartree
64	E'	0	0.88645 Hartree
65	E'	0	0.88645 Hartree
66	E"	0	0.89876 Hartree
67	E"	0	0.89876 Hartree
68	E'	0	1.10119 Hartree
69	E'	0	1.10119 Hartree
70	A"	0	1.13421 Hartree
71	A'	0	1.13731 Hartree
72	A'	0	1.15603 Hartree
73	E"	0	1.23464 Hartree
74	E"	0	1.23464 Hartree
75	A'	0	1.24474 Hartree
76	E'	0	1.28193 Hartree
77	E'	0	1.28193 Hartree
78	A"	0	1.47330 Hartree
79	E'	0	1.63179 Hartree
80	E'	0	1.63179 Hartree
81	A'	0	1.67855 Hartree
82	E"	0	1.74354 Hartree
83	E"	0	1.74354 Hartree
84	A"	0	1.74793 Hartree
85	E'	0	1.76930 Hartree
86	E'	0	1.76930 Hartree
87	A'	0	1.79581 Hartree
88	A"	0	1.92284 Hartree
89	A'	0	1.93969 Hartree
90	E"	0	1.96917 Hartree
91	E"	0	1.96917 Hartree
92	E'	0	2.13365 Hartree
93	E'	0	2.13365 Hartree
94	A'	0	2.60760 Hartree
95	E'	0	2.81823 Hartree
96	E'	0	2.81823 Hartree
97	A'	0	3.38356 Hartree
98	E'	0	4.03785 Hartree
99	E'	0	4.03785 Hartree
100	A'	0	4.22205 Hartree
101	A"	0	4.28713 Hartree
102	A'	0	4.86045 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	P	2.20124
2	F	-0.52833
3	Cl	-0.30812
4	Cl	-0.30812
5	F	-0.52833
6	F	-0.52833

Natural Atomic Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	P1 Cor(1s)	1.999999914	-74.020003632 Hartree
2	P1 Cor(2s)	1.999990707	-10.183074505 Hartree
3	P1 Val(3s)	0.949568346	-0.453014441 Hartree
4	P1 Ryd(4s)	0.001980254	0.432645575 Hartree
5	P1 Ryd(5s)	0.000034696	3.229731359 Hartree
6	P1 Cor(2p)	1.999985435	-4.984943714 Hartree
7	P1 Val(3p)	0.463858115	-0.112051138 Hartree
8	P1 Ryd(4p)	0.012283974	0.313917508 Hartree
9	P1 Cor(2p)	1.999985435	-4.984943714 Hartree
10	P1 Val(3p)	0.463858115	-0.112051138 Hartree
11	P1 Ryd(4p)	0.012283974	0.313917508 Hartree
12	P1 Cor(2p)	1.999994344	-4.980814800 Hartree
13	P1 Val(3p)	0.764629555	-0.205868160 Hartree
14	P1 Ryd(4p)	0.011282476	0.331994666 Hartree
15	P1 Ryd(3d)	0.019343775	0.877476820 Hartree
16	P1 Ryd(3d)	0.017223319	0.600009390 Hartree
17	P1 Ryd(3d)	0.017223319	0.600009390 Hartree
18	P1 Ryd(3d)	0.019343775	0.877476820 Hartree
19	P1 Ryd(3d)	0.045886880	0.768531810 Hartree
20	F2 Cor(1s)	1.999998800	-24.784105448 Hartree
21	F2 Val(2s)	1.908741617	-1.164373203 Hartree
22	F2 Ryd(3s)	0.001869071	1.652180275 Hartree
23	F2 Ryd(4s)	0.000045589	3.964185287 Hartree
24	F2 Val(2p)	1.905364888	-0.486077791 Hartree
25	F2 Ryd(3p)	0.000011865	1.319407388 Hartree
26	F2 Val(2p)	1.737081588	-0.527607139 Hartree
27	F2 Ryd(3p)	0.000262117	1.760042817 Hartree
28	F2 Val(2p)	1.963987888	-0.487388205 Hartree
29	F2 Ryd(3p)	0.000251329	1.305908397 Hartree
30	F2 Ryd(3d)	0.002909614	1.879332088 Hartree
31	F2 Ryd(3d)	0.000028199	1.757587109 Hartree
32	F2 Ryd(3d)	0.002680416	1.864156438 Hartree
33	F2 Ryd(3d)	0.003713679	2.169639244 Hartree
34	F2 Ryd(3d)	0.001385785	1.906333440 Hartree
35	Cl3 Cor(1s)	1.999999995	-101.490233626 Hartree
36	Cl3 Cor(2s)	1.999991500	-9.547334756 Hartree
37	Cl3 Val(3s)	1.914638266	-0.779735201 Hartree
38	Cl3 Ryd(4s)	0.000417224	0.700296365 Hartree
39	Cl3 Ryd(5s)	0.000018814	4.155218838 Hartree
40	Cl3 Cor(2p)	1.999997189	-7.233045483 Hartree
41	Cl3 Val(3p)	1.959574028	-0.341624872 Hartree
42	Cl3 Ryd(4p)	0.000497803	0.485016721 Hartree
43	Cl3 Cor(2p)	1.999997189	-7.233045483 Hartree
44	Cl3 Val(3p)	1.959574028	-0.341624872 Hartree
45	Cl3 Ryd(4p)	0.000497803	0.485016721 Hartree
46	Cl3 Cor(2p)	1.999991032	-7.242026439 Hartree
47	Cl3 Val(3p)	1.462240092	-0.338901974 Hartree
48	Cl3 Ryd(4p)	0.000933277	0.548387367 Hartree
49	Cl3 Ryd(3d)	0.000077065	0.851832911 Hartree
50	Cl3 Ryd(3d)	0.001599083	0.861371150 Hartree
51	Cl3 Ryd(3d)	0.001599083	0.861371150 Hartree
52	Cl3 Ryd(3d)	0.000077065	0.851832911 Hartree
53	Cl3 Ryd(3d)	0.006402590	0.987414391 Hartree
54	Cl4 Cor(1s)	1.999999995	-101.490233626 Hartree
55	Cl4 Cor(2s)	1.999991500	-9.547334756 Hartree
56	Cl4 Val(3s)	1.914638266	-0.779735201 Hartree
57	Cl4 Ryd(4s)	0.000417224	0.700296365 Hartree
58	Cl4 Ryd(5s)	0.000018814	4.155218838 Hartree
59	Cl4 Cor(2p)	1.999997189	-7.233045483 Hartree
60	Cl4 Val(3p)	1.959574028	-0.341624872 Hartree
61	Cl4 Ryd(4p)	0.000497803	0.485016721 Hartree
62	Cl4 Cor(2p)	1.999997189	-7.233045483 Hartree
63	Cl4 Val(3p)	1.959574028	-0.341624872 Hartree
64	Cl4 Ryd(4p)	0.000497803	0.485016721 Hartree
65	Cl4 Cor(2p)	1.999991032	-7.242026439 Hartree
66	Cl4 Val(3p)	1.462240092	-0.338901974 Hartree
67	Cl4 Ryd(4p)	0.000933277	0.548387367 Hartree
68	Cl4 Ryd(3d)	0.000077065	0.851832911 Hartree
69	Cl4 Ryd(3d)	0.001599083	0.861371150 Hartree
70	Cl4 Ryd(3d)	0.001599083	0.861371150 Hartree
71	Cl4 Ryd(3d)	0.000077065	0.851832911 Hartree
72	Cl4 Ryd(3d)	0.006402590	0.987414391 Hartree
73	F5 Cor(1s)	1.999998800	-24.784105448 Hartree
74	F5 Val(2s)	1.908741617	-1.164373203 Hartree
75	F5 Ryd(3s)	0.001869071	1.652180275 Hartree
76	F5 Ryd(4s)	0.000045589	3.964185287 Hartree
77	F5 Val(2p)	1.779150086	-0.517223953 Hartree
78	F5 Ryd(3p)	0.000199547	1.649881629 Hartree
79	F5 Val(2p)	1.863296390	-0.496460976 Hartree
80	F5 Ryd(3p)	0.000074436	1.429568575 Hartree
81	F5 Val(2p)	1.963987888	-0.487388205 Hartree
82	F5 Ryd(3p)	0.000251329	1.305908397 Hartree
83	F5 Ryd(3d)	0.003512423	2.097068692 Hartree
84	F5 Ryd(3d)	0.002017351	1.837513768 Hartree
85	F5 Ryd(3d)	0.000691264	1.784229778 Hartree
86	F5 Ryd(3d)	0.003110871	1.951902640 Hartree
87	F5 Ryd(3d)	0.001385785	1.906333440 Hartree
88	F6 Cor(1s)	1.999998800	-24.784105448 Hartree
89	F6 Val(2s)	1.908741617	-1.164373203 Hartree
90	F6 Ryd(3s)	0.001869071	1.652180275 Hartree
91	F6 Ryd(4s)	0.000045589	3.964185287 Hartree
92	F6 Val(2p)	1.779154740	-0.517225650 Hartree
93	F6 Ryd(3p)	0.000199562	1.649886290 Hartree
94	F6 Val(2p)	1.863291736	-0.496459279 Hartree
95	F6 Ryd(3p)	0.000074421	1.429563914 Hartree
96	F6 Val(2p)	1.963987888	-0.487388205 Hartree
97	F6 Ryd(3p)	0.000251329	1.305908397 Hartree
98	F6 Ryd(3d)	0.003512903	2.097056218 Hartree
99	F6 Ryd(3d)	0.002017372	1.837514443 Hartree
100	F6 Ryd(3d)	0.000691243	1.784229104 Hartree
101	F6 Ryd(3d)	0.003110390	1.951915114 Hartree
102	F6 Ryd(3d)	0.001385785	1.906333440 Hartree

Natural Hybrid Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)P1 s(100.00%)	1.999999914	-74.020003632 Hartree
2	CR(2)P1 s(100.00%)	1.999990707	-10.183074505 Hartree
3	CR(3)P1 s(0.00%)p1.00(100.00%)	1.999985435	-4.984943714 Hartree
4	CR(4)P1 s(0.00%)p1.00(100.00%)	1.999985435	-4.984943714 Hartree
5	CR(5)P1 s(0.00%)p1.00(100.00%)	1.999994344	-4.980814800 Hartree
6	CR(1)F2 s(100.00%)	1.999998800	-24.784105448 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999995	-101.490233626 Hartree
8	CR(2)Cl3 s(100.00%)	1.999991500	-9.547334756 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999997189	-7.233045483 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999997189	-7.233045483 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999991032	-7.242026439 Hartree
12	CR(1)Cl4 s(100.00%)	1.999999995	-101.490233626 Hartree
13	CR(2)Cl4 s(100.00%)	1.999991500	-9.547334756 Hartree
14	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999997189	-7.233045483 Hartree
15	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999997189	-7.233045483 Hartree
16	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999991032	-7.242026439 Hartree
17	CR(1)F5 s(100.00%)	1.999998800	-24.784105448 Hartree
18	CR(1)F6 s(100.00%)	1.999998800	-24.784105448 Hartree
19	LP(1)F2 s(76.19%)p0.31(23.80%)d0.00(0.01%)	1.985223824	-0.978436576 Hartree
20	LP(2)F2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.966586105	-0.489289711 Hartree
21	LP(3)F2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.908239897	-0.488021439 Hartree
22	LP(1)Cl3 s(87.23%)p0.15(12.76%)d0.00(0.00%)	1.991601891	-0.729676981 Hartree
23	LP(2)Cl3 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.960761399	-0.341897456 Hartree
24	LP(3)Cl3 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.960761399	-0.341897456 Hartree
25	LP(1)Cl4 s(87.23%)p0.15(12.76%)d0.00(0.00%)	1.991601891	-0.729676981 Hartree
26	LP(2)Cl4 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.960761399	-0.341897456 Hartree
27	LP(3)Cl4 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.960761399	-0.341897456 Hartree
28	LP(1)F5 s(76.19%)p0.31(23.80%)d0.00(0.01%)	1.985223824	-0.978436576 Hartree
29	LP(2)F5 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.966586105	-0.489289711 Hartree
30	LP(3)F5 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.908239897	-0.488021439 Hartree
31	LP(1)F6 s(76.19%)p0.31(23.80%)d0.00(0.01%)	1.985223824	-0.978436576 Hartree
32	LP(2)F6 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.966586105	-0.489289711 Hartree
33	LP(3)F6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.908239897	-0.488021439 Hartree
34	BD(1)P1(F2) 1s(20.19%)p3.24(65.38%)d0.71(14.43%)	0.475607875	-0.007635025 Hartree
35	BD(1)F2(P1) 2s(23.79%)p3.19(75.93%)d0.01(0.29%)	1.665727797	-0.718173878 Hartree
36	BD(1)P1(Cl3) 1s(19.75%)p2.53(50.00%)d1.53(30.25%)	0.618733208	0.012567374 Hartree
37	BD(1)Cl3(P1) 3s(12.74%)p6.81(86.80%)d0.04(0.47%)	1.392223911	-0.382793059 Hartree
38	BD(1)P1(Cl4) 1s(19.75%)p2.53(50.00%)d1.53(30.25%)	0.618733208	0.012567374 Hartree
39	BD(1)Cl4(P1) 4s(12.74%)p6.81(86.80%)d0.04(0.47%)	1.392223911	-0.382793059 Hartree
40	BD(1)P1(F5) 1s(20.19%)p3.24(65.38%)d0.71(14.43%)	0.475607875	-0.007635025 Hartree
41	BD(1)F5(P1) 5s(23.79%)p3.19(75.93%)d0.01(0.29%)	1.665727797	-0.718173878 Hartree
42	BD(1)P1(F6) 1s(20.19%)p3.24(65.38%)d0.71(14.43%)	0.475607875	-0.007635025 Hartree
43	BD(1)F6(P1) 6s(23.79%)p3.19(75.93%)d0.01(0.29%)	1.665727797	-0.718173878 Hartree
44	RY(1)P1 s(0.00%)p1.00(31.79%)d2.15(68.21%)	0.038187877	0.687230398 Hartree
45	RY(2)P1 s(0.00%)p1.00(31.79%)d2.15(68.21%)	0.038187877	0.687230398 Hartree
46	RY(3)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.017223319	0.600009390 Hartree
47	RY(4)P1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.017223319	0.600009390 Hartree
48	RY(5)P1 s(0.00%)p1.00(100.00%)	0.010448188	0.332591271 Hartree
49	RY(6)P1 s(0.00%)p1.00(70.15%)d0.43(29.85%)	0.005616683	0.444524089 Hartree
50	RY(7)P1 s(0.00%)p1.00(70.15%)d0.43(29.85%)	0.005616683	0.444524089 Hartree
51	RY(8)P1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.002000598	0.435542697 Hartree
52	RY(9)P1 s(99.93%)p0.00(0.00%)d0.00(0.07%)	0.000005985	3.228834575 Hartree
53	RY(1)F2 s(91.60%)p0.09(7.94%)d0.01(0.46%)	0.002004495	1.861869310 Hartree
54	RY(2)F2 s(0.00%)p1.00(99.14%)d0.01(0.86%)	0.000239463	1.328932386 Hartree
55	RY(3)F2 s(15.32%)p1.89(28.99%)d3.64(55.70%)	0.000096237	1.807067533 Hartree
56	RY(4)F2 s(0.00%)p1.00(0.99%)d99.99(99.01%)	0.000094064	1.843033955 Hartree
57	RY(5)F2 s(0.00%)p1.00(2.64%)d36.93(97.36%)	0.000040522	1.904653628 Hartree
58	RY(6)F2 s(28.55%)p1.37(39.07%)d1.13(32.38%)	0.000033732	2.255743209 Hartree
59	RY(7)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000028199	1.757587109 Hartree
60	RY(8)F2 s(54.95%)p0.18(9.87%)d0.64(35.18%)	0.000012731	2.716057276 Hartree
61	RY(9)F2 s(0.00%)p1.00(97.51%)d0.03(2.49%)	0.000005948	1.296029534 Hartree
62	RY(10)F2 s(9.60%)p1.50(14.41%)d7.91(75.98%)	0.000000629	2.816273809 Hartree
63	RY(1)Cl3 s(53.90%)p0.59(31.71%)d0.27(14.39%)	0.000689411	0.646067794 Hartree
64	RY(2)Cl3 s(0.00%)p1.00(24.06%)d3.16(75.94%)	0.000640521	0.819070887 Hartree
65	RY(3)Cl3 s(0.00%)p1.00(24.06%)d3.16(75.94%)	0.000640521	0.819070887 Hartree
66	RY(4)Cl3 s(0.00%)p1.00(66.46%)d0.50(33.54%)	0.000330235	0.558593540 Hartree
67	RY(5)Cl3 s(0.00%)p1.00(66.46%)d0.50(33.54%)	0.000330235	0.558593540 Hartree
68	RY(6)Cl3 s(45.78%)p1.11(50.80%)d0.07(3.42%)	0.000111299	0.622013224 Hartree
69	RY(7)Cl3 s(10.77%)p1.07(11.50%)d7.22(77.73%)	0.000022969	1.228672753 Hartree
70	RY(8)Cl3 s(0.00%)p1.00(9.53%)d9.49(90.47%)	0.000015824	0.820828938 Hartree
71	RY(9)Cl3 s(0.00%)p1.00(9.53%)d9.49(90.47%)	0.000015824	0.820828938 Hartree
72	RY(10)Cl3 s(89.58%)p0.07(6.42%)d0.04(3.99%)	0.000000780	3.888396054 Hartree
73	RY(1)Cl4 s(53.90%)p0.59(31.71%)d0.27(14.39%)	0.000689411	0.646067794 Hartree
74	RY(2)Cl4 s(0.00%)p1.00(24.06%)d3.16(75.94%)	0.000640521	0.819070887 Hartree
75	RY(3)Cl4 s(0.00%)p1.00(24.06%)d3.16(75.94%)	0.000640521	0.819070887 Hartree
76	RY(4)Cl4 s(0.00%)p1.00(66.46%)d0.50(33.54%)	0.000330235	0.558593540 Hartree
77	RY(5)Cl4 s(0.00%)p1.00(66.46%)d0.50(33.54%)	0.000330235	0.558593540 Hartree
78	RY(6)Cl4 s(45.78%)p1.11(50.80%)d0.07(3.42%)	0.000111299	0.622013225 Hartree
79	RY(7)Cl4 s(10.77%)p1.07(11.50%)d7.22(77.73%)	0.000022969	1.228672754 Hartree
80	RY(8)Cl4 s(0.00%)p1.00(9.53%)d9.49(90.47%)	0.000015824	0.820828938 Hartree
81	RY(9)Cl4 s(0.00%)p1.00(9.53%)d9.49(90.47%)	0.000015824	0.820828938 Hartree
82	RY(10)Cl4 s(89.58%)p0.07(6.42%)d0.04(3.99%)	0.000000780	3.888396054 Hartree
83	RY(1)F5 s(91.60%)p0.09(7.94%)d0.01(0.46%)	0.002004495	1.861869310 Hartree
84	RY(2)F5 s(0.00%)p1.00(99.14%)d0.01(0.86%)	0.000239463	1.328932386 Hartree
85	RY(3)F5 s(15.32%)p1.89(28.99%)d3.64(55.70%)	0.000096237	1.807067533 Hartree
86	RY(4)F5 s(0.00%)p1.00(0.99%)d99.99(99.01%)	0.000094064	1.843033955 Hartree
87	RY(5)F5 s(0.00%)p1.00(2.64%)d36.93(97.36%)	0.000040522	1.904653628 Hartree
88	RY(6)F5 s(28.55%)p1.37(39.07%)d1.13(32.38%)	0.000033732	2.255743210 Hartree
89	RY(7)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000028199	1.757587109 Hartree
90	RY(8)F5 s(54.95%)p0.18(9.87%)d0.64(35.18%)	0.000012731	2.716057275 Hartree
91	RY(9)F5 s(0.00%)p1.00(97.51%)d0.03(2.49%)	0.000005948	1.296029534 Hartree
92	RY(10)F5 s(9.60%)p1.50(14.41%)d7.91(75.98%)	0.000000629	2.816273808 Hartree
93	RY(1)F6 s(91.60%)p0.09(7.94%)d0.01(0.46%)	0.002004495	1.861869310 Hartree
94	RY(2)F6 s(0.00%)p1.00(99.14%)d0.01(0.86%)	0.000239463	1.328932386 Hartree
95	RY(3)F6 s(15.32%)p1.89(28.99%)d3.64(55.70%)	0.000096237	1.807067533 Hartree
96	RY(4)F6 s(0.00%)p1.00(0.99%)d99.99(99.01%)	0.000094064	1.843033955 Hartree
97	RY(5)F6 s(0.00%)p1.00(2.64%)d36.93(97.36%)	0.000040522	1.904653628 Hartree
98	RY(6)F6 s(28.55%)p1.37(39.07%)d1.13(32.38%)	0.000033732	2.255743211 Hartree
99	RY(7)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000028199	1.757587109 Hartree
100	RY(8)F6 s(54.95%)p0.18(9.87%)d0.64(35.18%)	0.000012731	2.716057275 Hartree
101	RY(9)F6 s(0.00%)p1.00(97.51%)d0.03(2.49%)	0.000005948	1.296029534 Hartree
102	RY(10)F6 s(9.60%)p1.50(14.41%)d7.91(75.98%)	0.000000629	2.816273807 Hartree

Natural Bond Orbitals

Display Range		- / 102
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)P1	653	1.999999914	-74.020003632 Hartree
2	CR(2)P1	654	1.999990707	-10.183074505 Hartree
3	CR(3)P1	655	1.999985435	-4.984943714 Hartree
4	CR(4)P1	656	1.999985435	-4.984943714 Hartree
5	CR(5)P1	657	1.999994344	-4.980814800 Hartree
6	CR(1)F2	658	1.999998800	-24.784105448 Hartree
7	CR(1)Cl3	659	1.999999995	-101.490233626 Hartree
8	CR(2)Cl3	660	1.999991500	-9.547334756 Hartree
9	CR(3)Cl3	661	1.999997189	-7.233045483 Hartree
10	CR(4)Cl3	662	1.999997189	-7.233045483 Hartree
11	CR(5)Cl3	663	1.999991032	-7.242026439 Hartree
12	CR(1)Cl4	664	1.999999995	-101.490233626 Hartree
13	CR(2)Cl4	665	1.999991500	-9.547334756 Hartree
14	CR(3)Cl4	666	1.999997189	-7.233045483 Hartree
15	CR(4)Cl4	667	1.999997189	-7.233045483 Hartree
16	CR(5)Cl4	668	1.999991032	-7.242026439 Hartree
17	CR(1)F5	669	1.999998800	-24.784105448 Hartree
18	CR(1)F6	670	1.999998800	-24.784105448 Hartree
19	LP(1)F2	671	1.985223824	-0.978436576 Hartree
20	LP(2)F2	672	1.966586105	-0.489289711 Hartree
21	LP(3)F2	673	1.908239897	-0.488021439 Hartree
22	LP(1)Cl3	674	1.991601891	-0.729676981 Hartree
23	LP(2)Cl3	675	1.960761399	-0.341897456 Hartree
24	LP(3)Cl3	676	1.960761399	-0.341897456 Hartree
25	LP(1)Cl4	677	1.991601891	-0.729676981 Hartree
26	LP(2)Cl4	678	1.960761399	-0.341897456 Hartree
27	LP(3)Cl4	679	1.960761399	-0.341897456 Hartree
28	LP(1)F5	680	1.985223824	-0.978436576 Hartree
29	LP(2)F5	681	1.966586105	-0.489289711 Hartree
30	LP(3)F5	682	1.908239897	-0.488021439 Hartree
31	LP(1)F6	683	1.985223824	-0.978436576 Hartree
32	LP(2)F6	684	1.966586105	-0.489289711 Hartree
33	LP(3)F6	685	1.908239897	-0.488021439 Hartree
34	BD(1)P1-F2	686, 687	1.947485259	-0.885557252 Hartree
35	BD(1)P1-Cl3	688, 689	1.875599254	-0.537057277 Hartree
36	BD(1)P1-Cl4	690, 691	1.875599254	-0.537057277 Hartree
37	BD(1)P1-F5	692, 693	1.947485259	-0.885557252 Hartree
38	BD(1)P1-F6	694, 695	1.947485259	-0.885557252 Hartree
39	BD*(1)P1-F2		0.193850414	0.159748349 Hartree
40	BD*(1)P1-Cl3		0.135357865	0.166831592 Hartree
41	BD*(1)P1-Cl4		0.135357865	0.166831592 Hartree
42	BD*(1)P1-F5		0.193850414	0.159748349 Hartree
43	BD*(1)P1-F6		0.193850414	0.159748349 Hartree
44	RY(1)P1	696	0.038187877	0.687230398 Hartree
45	RY(2)P1	697	0.038187877	0.687230398 Hartree
46	RY(3)P1	698	0.017223319	0.600009390 Hartree
47	RY(4)P1	699	0.017223319	0.600009390 Hartree
48	RY(5)P1	700	0.010448188	0.332591271 Hartree
49	RY(6)P1	701	0.005616683	0.444524089 Hartree
50	RY(7)P1	702	0.005616683	0.444524089 Hartree
51	RY(8)P1	703	0.002000598	0.435542697 Hartree
52	RY(9)P1	704	0.000005985	3.228834575 Hartree
53	RY(1)F2	705	0.002004495	1.861869310 Hartree
54	RY(2)F2	706	0.000239463	1.328932386 Hartree
55	RY(3)F2	707	0.000096237	1.807067533 Hartree
56	RY(4)F2	708	0.000094064	1.843033955 Hartree
57	RY(5)F2	709	0.000040522	1.904653628 Hartree
58	RY(6)F2	710	0.000033732	2.255743209 Hartree
59	RY(7)F2	711	0.000028199	1.757587109 Hartree
60	RY(8)F2	712	0.000012731	2.716057276 Hartree
61	RY(9)F2	713	0.000005948	1.296029534 Hartree
62	RY(10)F2	714	0.000000629	2.816273809 Hartree
63	RY(1)Cl3	715	0.000689411	0.646067794 Hartree
64	RY(2)Cl3	716	0.000640521	0.819070887 Hartree
65	RY(3)Cl3	717	0.000640521	0.819070887 Hartree
66	RY(4)Cl3	718	0.000330235	0.558593540 Hartree
67	RY(5)Cl3	719	0.000330235	0.558593540 Hartree
68	RY(6)Cl3	720	0.000111299	0.622013224 Hartree
69	RY(7)Cl3	721	0.000022969	1.228672753 Hartree
70	RY(8)Cl3	722	0.000015824	0.820828938 Hartree
71	RY(9)Cl3	723	0.000015824	0.820828938 Hartree
72	RY(10)Cl3	724	0.000000780	3.888396054 Hartree
73	RY(1)Cl4	725	0.000689411	0.646067794 Hartree
74	RY(2)Cl4	726	0.000640521	0.819070887 Hartree
75	RY(3)Cl4	727	0.000640521	0.819070887 Hartree
76	RY(4)Cl4	728	0.000330235	0.558593540 Hartree
77	RY(5)Cl4	729	0.000330235	0.558593540 Hartree
78	RY(6)Cl4	730	0.000111299	0.622013225 Hartree
79	RY(7)Cl4	731	0.000022969	1.228672754 Hartree
80	RY(8)Cl4	732	0.000015824	0.820828938 Hartree
81	RY(9)Cl4	733	0.000015824	0.820828938 Hartree
82	RY(10)Cl4	734	0.000000780	3.888396054 Hartree
83	RY(1)F5	735	0.002004495	1.861869310 Hartree
84	RY(2)F5	736	0.000239463	1.328932386 Hartree
85	RY(3)F5	737	0.000096237	1.807067533 Hartree
86	RY(4)F5	738	0.000094064	1.843033955 Hartree
87	RY(5)F5	739	0.000040522	1.904653628 Hartree
88	RY(6)F5	740	0.000033732	2.255743210 Hartree
89	RY(7)F5	741	0.000028199	1.757587109 Hartree
90	RY(8)F5	742	0.000012731	2.716057275 Hartree
91	RY(9)F5	743	0.000005948	1.296029534 Hartree
92	RY(10)F5	744	0.000000629	2.816273808 Hartree
93	RY(1)F6	745	0.002004495	1.861869310 Hartree
94	RY(2)F6	746	0.000239463	1.328932386 Hartree
95	RY(3)F6	747	0.000096237	1.807067533 Hartree
96	RY(4)F6	748	0.000094064	1.843033955 Hartree
97	RY(5)F6	749	0.000040522	1.904653628 Hartree
98	RY(6)F6	750	0.000033732	2.255743211 Hartree
99	RY(7)F6	751	0.000028199	1.757587109 Hartree
100	RY(8)F6	752	0.000012731	2.716057275 Hartree
101	RY(9)F6	753	0.000005948	1.296029534 Hartree
102	RY(10)F6	754	0.000000629	2.816273807 Hartree

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