WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl3F3S
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-2078.1313319 Hartree
Dipole Moment	0.3929 Debye
Server	batch (413496)
CPU time	284.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	1.019901
2	Cl	-0.046343
3	F	-0.293624
4	Cl	-0.046343
5	F	-0.293624
6	F	-0.293624
7	Cl	-0.046343

Molecular Orbitals

Display Range		- / 121
Orbital	Symmetry	Occupancy	Energy	Actions
1	E	2	-101.58677 Hartree
2	E	2	-101.58677 Hartree
3	A1	2	-101.58677 Hartree
4	A1	2	-89.26888 Hartree
5	A1	2	-24.76511 Hartree
6	E	2	-24.76511 Hartree
7	E	2	-24.76511 Hartree
8	E	2	-9.50525 Hartree
9	E	2	-9.50525 Hartree
10	A1	2	-9.50522 Hartree
11	A1	2	-8.28213 Hartree
12	A1	2	-7.27066 Hartree
13	E	2	-7.27063 Hartree
14	E	2	-7.27063 Hartree
15	E	2	-7.25824 Hartree
16	E	2	-7.25824 Hartree
17	A1	2	-7.25823 Hartree
18	A2	2	-7.25822 Hartree
19	E	2	-7.25820 Hartree
20	E	2	-7.25820 Hartree
21	E	2	-6.24703 Hartree
22	E	2	-6.24703 Hartree
23	A1	2	-6.24664 Hartree
24	A1	2	-1.33216 Hartree
25	E	2	-1.24595 Hartree
26	E	2	-1.24595 Hartree
27	A1	2	-0.95173 Hartree
28	E	2	-0.85913 Hartree
29	E	2	-0.85913 Hartree
30	A1	2	-0.77662 Hartree
31	E	2	-0.62220 Hartree
32	E	2	-0.62220 Hartree
33	A1	2	-0.61255 Hartree
34	E	2	-0.51127 Hartree
35	E	2	-0.51127 Hartree
36	A1	2	-0.49540 Hartree
37	E	2	-0.46682 Hartree
38	E	2	-0.46682 Hartree
39	A2	2	-0.44646 Hartree
40	E	2	-0.41062 Hartree
41	E	2	-0.41062 Hartree
42	A1	2	-0.37820 Hartree
43	E	2	-0.37062 Hartree
44	E	2	-0.37062 Hartree
45	E	2	-0.33995 Hartree
46	E	2	-0.33995 Hartree
47	A2	2	-0.33587 Hartree
48	A1	0	-0.21032 Hartree
49	E	0	-0.04489 Hartree
50	E	0	-0.04489 Hartree
51	A1	0	0.00963 Hartree
52	A1	0	0.25678 Hartree
53	A1	0	0.29830 Hartree
54	E	0	0.31618 Hartree
55	E	0	0.31618 Hartree
56	A1	0	0.35407 Hartree
57	E	0	0.38784 Hartree
58	E	0	0.38784 Hartree
59	E	0	0.41382 Hartree
60	E	0	0.41382 Hartree
61	A1	0	0.42847 Hartree
62	E	0	0.45100 Hartree
63	E	0	0.45100 Hartree
64	A1	0	0.49560 Hartree
65	A2	0	0.50286 Hartree
66	E	0	0.52532 Hartree
67	E	0	0.52532 Hartree
68	E	0	0.57118 Hartree
69	E	0	0.57118 Hartree
70	E	0	0.67323 Hartree
71	E	0	0.67323 Hartree
72	A1	0	0.68371 Hartree
73	A2	0	0.80777 Hartree
74	E	0	0.82974 Hartree
75	E	0	0.82974 Hartree
76	A1	0	0.83147 Hartree
77	E	0	0.83571 Hartree
78	E	0	0.83571 Hartree
79	A2	0	0.85105 Hartree
80	E	0	0.85770 Hartree
81	E	0	0.85770 Hartree
82	A1	0	0.89172 Hartree
83	E	0	0.92089 Hartree
84	E	0	0.92089 Hartree
85	E	0	1.11254 Hartree
86	E	0	1.11254 Hartree
87	A1	0	1.12211 Hartree
88	E	0	1.15127 Hartree
89	E	0	1.15127 Hartree
90	A1	0	1.20933 Hartree
91	E	0	1.22315 Hartree
92	E	0	1.22315 Hartree
93	A2	0	1.30230 Hartree
94	A1	0	1.37369 Hartree
95	E	0	1.43100 Hartree
96	E	0	1.43100 Hartree
97	A1	0	1.73384 Hartree
98	E	0	1.74796 Hartree
99	E	0	1.74796 Hartree
100	A2	0	1.76443 Hartree
101	E	0	1.80014 Hartree
102	E	0	1.80014 Hartree
103	E	0	1.89520 Hartree
104	E	0	1.89520 Hartree
105	E	0	1.94363 Hartree
106	E	0	1.94363 Hartree
107	A2	0	1.96049 Hartree
108	A1	0	1.97881 Hartree
109	E	0	2.09096 Hartree
110	E	0	2.09096 Hartree
111	A1	0	2.18639 Hartree
112	A1	0	2.52273 Hartree
113	E	0	2.68135 Hartree
114	E	0	2.68135 Hartree
115	A1	0	3.90572 Hartree
116	A1	0	4.14291 Hartree
117	E	0	4.22899 Hartree
118	E	0	4.22899 Hartree
119	E	0	4.57616 Hartree
120	E	0	4.57616 Hartree
121	A1	0	5.41032 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.80827
2	Cl	-0.13803
3	F	-0.46472
4	Cl	-0.13803
5	F	-0.46472
6	F	-0.46472
7	Cl	-0.13803

Natural Atomic Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999790	-88.687994949 Hartree
2	S1 Cor(2s)	1.999982560	-8.862550616 Hartree
3	S1 Val(3s)	1.374970859	-0.716195761 Hartree
4	S1 Ryd(4s)	0.005998677	0.856634990 Hartree
5	S1 Ryd(5s)	0.000044518	3.842460823 Hartree
6	S1 Cor(2p)	1.999985287	-6.246933731 Hartree
7	S1 Val(3p)	0.879941902	-0.332113751 Hartree
8	S1 Ryd(4p)	0.015175704	0.455088171 Hartree
9	S1 Cor(2p)	1.999985287	-6.246933731 Hartree
10	S1 Val(3p)	0.879941902	-0.332113751 Hartree
11	S1 Ryd(4p)	0.015175704	0.455088171 Hartree
12	S1 Cor(2p)	1.999980261	-6.246601864 Hartree
13	S1 Val(3p)	0.858023391	-0.318994317 Hartree
14	S1 Ryd(4p)	0.017691311	0.430666338 Hartree
15	S1 Ryd(3d)	0.027220928	0.689969889 Hartree
16	S1 Ryd(3d)	0.036060565	0.796247834 Hartree
17	S1 Ryd(3d)	0.036060565	0.796247834 Hartree
18	S1 Ryd(3d)	0.027220928	0.689969889 Hartree
19	S1 Ryd(3d)	0.018272813	0.634918450 Hartree
20	Cl2 Cor(1s)	1.999999993	-101.469875915 Hartree
21	Cl2 Cor(2s)	1.999994788	-9.621850539 Hartree
22	Cl2 Val(3s)	1.935900471	-0.803752696 Hartree
23	Cl2 Ryd(4s)	0.001639254	0.674434504 Hartree
24	Cl2 Ryd(5s)	0.000017938	4.201847539 Hartree
25	Cl2 Cor(2p)	1.999997103	-7.258181705 Hartree
26	Cl2 Val(3p)	1.974545473	-0.358232471 Hartree
27	Cl2 Ryd(4p)	0.000659708	0.485848890 Hartree
28	Cl2 Cor(2p)	1.999993017	-7.267019732 Hartree
29	Cl2 Val(3p)	1.462595081	-0.349640678 Hartree
30	Cl2 Ryd(4p)	0.001401998	0.508412435 Hartree
31	Cl2 Cor(2p)	1.999995583	-7.261811431 Hartree
32	Cl2 Val(3p)	1.751719267	-0.353266118 Hartree
33	Cl2 Ryd(4p)	0.000978957	0.506620061 Hartree
34	Cl2 Ryd(3d)	0.000939018	0.882113107 Hartree
35	Cl2 Ryd(3d)	0.000490704	0.861709862 Hartree
36	Cl2 Ryd(3d)	0.003871552	0.975826195 Hartree
37	Cl2 Ryd(3d)	0.002483291	0.888177315 Hartree
38	Cl2 Ryd(3d)	0.000808288	0.868829861 Hartree
39	F3 Cor(1s)	1.999998992	-24.765076083 Hartree
40	F3 Val(2s)	1.912672003	-1.139308541 Hartree
41	F3 Ryd(3s)	0.003259895	1.935712969 Hartree
42	F3 Ryd(4s)	0.000204167	3.769582633 Hartree
43	F3 Val(2p)	1.794456071	-0.477712715 Hartree
44	F3 Ryd(3p)	0.000404692	1.700514357 Hartree
45	F3 Val(2p)	1.904621319	-0.470316050 Hartree
46	F3 Ryd(3p)	0.000501246	1.455528811 Hartree
47	F3 Val(2p)	1.838973511	-0.475463027 Hartree
48	F3 Ryd(3p)	0.000654136	1.545999039 Hartree
49	F3 Ryd(3d)	0.001727262	1.916886915 Hartree
50	F3 Ryd(3d)	0.002400402	2.033902419 Hartree
51	F3 Ryd(3d)	0.001438566	1.896666292 Hartree
52	F3 Ryd(3d)	0.001658499	1.868595147 Hartree
53	F3 Ryd(3d)	0.001753440	1.824655098 Hartree
54	Cl4 Cor(1s)	1.999999993	-101.469875915 Hartree
55	Cl4 Cor(2s)	1.999994788	-9.621850538 Hartree
56	Cl4 Val(3s)	1.935900471	-0.803752696 Hartree
57	Cl4 Ryd(4s)	0.001639254	0.674434504 Hartree
58	Cl4 Ryd(5s)	0.000017938	4.201847539 Hartree
59	Cl4 Cor(2p)	1.999994038	-7.264810225 Hartree
60	Cl4 Val(3p)	1.590582679	-0.351788626 Hartree
61	Cl4 Ryd(4p)	0.001216425	0.502771548 Hartree
62	Cl4 Cor(2p)	1.999996081	-7.260391212 Hartree
63	Cl4 Val(3p)	1.846557875	-0.356084523 Hartree
64	Cl4 Ryd(4p)	0.000845280	0.491489776 Hartree
65	Cl4 Cor(2p)	1.999995583	-7.261811431 Hartree
66	Cl4 Val(3p)	1.751719267	-0.353266118 Hartree
67	Cl4 Ryd(4p)	0.000978957	0.506620061 Hartree
68	Cl4 Ryd(3d)	0.002097223	0.886661263 Hartree
69	Cl4 Ryd(3d)	0.003026340	0.947297112 Hartree
70	Cl4 Ryd(3d)	0.001335916	0.890238945 Hartree
71	Cl4 Ryd(3d)	0.001325087	0.883629159 Hartree
72	Cl4 Ryd(3d)	0.000808288	0.868829861 Hartree
73	F5 Cor(1s)	1.999998992	-24.765076083 Hartree
74	F5 Val(2s)	1.912672003	-1.139308541 Hartree
75	F5 Ryd(3s)	0.003259895	1.935712969 Hartree
76	F5 Ryd(4s)	0.000204167	3.769582633 Hartree
77	F5 Val(2p)	1.959703942	-0.466617717 Hartree
78	F5 Ryd(3p)	0.000549523	1.333036038 Hartree
79	F5 Val(2p)	1.739373447	-0.481411047 Hartree
80	F5 Ryd(3p)	0.000356415	1.823007130 Hartree
81	F5 Val(2p)	1.838973511	-0.475463027 Hartree
82	F5 Ryd(3p)	0.000654136	1.545999039 Hartree
83	F5 Ryd(3d)	0.001624117	1.844449263 Hartree
84	F5 Ryd(3d)	0.000957648	1.828048228 Hartree
85	F5 Ryd(3d)	0.002881320	2.102520483 Hartree
86	F5 Ryd(3d)	0.001761644	1.941032799 Hartree
87	F5 Ryd(3d)	0.001753440	1.824655098 Hartree
88	F6 Cor(1s)	1.999998992	-24.765076083 Hartree
89	F6 Val(2s)	1.912672003	-1.139308541 Hartree
90	F6 Ryd(3s)	0.003259895	1.935712969 Hartree
91	F6 Ryd(4s)	0.000204167	3.769582633 Hartree
92	F6 Val(2p)	1.794456071	-0.477712715 Hartree
93	F6 Ryd(3p)	0.000404692	1.700514357 Hartree
94	F6 Val(2p)	1.904621319	-0.470316050 Hartree
95	F6 Ryd(3p)	0.000501246	1.455528811 Hartree
96	F6 Val(2p)	1.838973511	-0.475463027 Hartree
97	F6 Ryd(3p)	0.000654136	1.545999039 Hartree
98	F6 Ryd(3d)	0.001727262	1.916886915 Hartree
99	F6 Ryd(3d)	0.002400402	2.033902419 Hartree
100	F6 Ryd(3d)	0.001438566	1.896666292 Hartree
101	F6 Ryd(3d)	0.001658499	1.868595147 Hartree
102	F6 Ryd(3d)	0.001753440	1.824655098 Hartree
103	Cl7 Cor(1s)	1.999999993	-101.469875915 Hartree
104	Cl7 Cor(2s)	1.999994788	-9.621850539 Hartree
105	Cl7 Val(3s)	1.935900471	-0.803752696 Hartree
106	Cl7 Ryd(4s)	0.001639254	0.674434503 Hartree
107	Cl7 Ryd(5s)	0.000017938	4.201847542 Hartree
108	Cl7 Cor(2p)	1.999994038	-7.264810225 Hartree
109	Cl7 Val(3p)	1.590582679	-0.351788626 Hartree
110	Cl7 Ryd(4p)	0.001216425	0.502771548 Hartree
111	Cl7 Cor(2p)	1.999996081	-7.260391212 Hartree
112	Cl7 Val(3p)	1.846557875	-0.356084523 Hartree
113	Cl7 Ryd(4p)	0.000845280	0.491489776 Hartree
114	Cl7 Cor(2p)	1.999995583	-7.261811431 Hartree
115	Cl7 Val(3p)	1.751719267	-0.353266118 Hartree
116	Cl7 Ryd(4p)	0.000978957	0.506620061 Hartree
117	Cl7 Ryd(3d)	0.002097223	0.886661263 Hartree
118	Cl7 Ryd(3d)	0.003026340	0.947297112 Hartree
119	Cl7 Ryd(3d)	0.001335916	0.890238945 Hartree
120	Cl7 Ryd(3d)	0.001325087	0.883629159 Hartree
121	Cl7 Ryd(3d)	0.000808288	0.868829861 Hartree

Natural Hybrid Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999790	-88.687994949 Hartree
2	CR(2)S1 s(100.00%)	1.999982560	-8.862550616 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999985287	-6.246933731 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999985287	-6.246933731 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999980261	-6.246601864 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999993	-101.469875915 Hartree
7	CR(2)Cl2 s(100.00%)	1.999994788	-9.621850539 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999997103	-7.258181705 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999993017	-7.267019732 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999995583	-7.261811431 Hartree
11	CR(1)F3 s(100.00%)	1.999998992	-24.765076083 Hartree
12	CR(1)Cl4 s(100.00%)	1.999999993	-101.469875915 Hartree
13	CR(2)Cl4 s(100.00%)	1.999994788	-9.621850538 Hartree
14	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999994038	-7.264810225 Hartree
15	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999996081	-7.260391212 Hartree
16	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999995583	-7.261811431 Hartree
17	CR(1)F5 s(100.00%)	1.999998992	-24.765076083 Hartree
18	CR(1)F6 s(100.00%)	1.999998992	-24.765076083 Hartree
19	CR(1)Cl7 s(100.00%)	1.999999993	-101.469875915 Hartree
20	CR(2)Cl7 s(100.00%)	1.999994788	-9.621850539 Hartree
21	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999994038	-7.264810225 Hartree
22	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999996081	-7.260391212 Hartree
23	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999995583	-7.261811431 Hartree
24	LP(1)Cl2 s(92.82%)p0.08(7.18%)d0.00(0.00%)	1.984516251	-0.776776235 Hartree
25	LP(2)Cl2 s(1.07%)p92.27(98.89%)d0.03(0.04%)	1.975505434	-0.363088779 Hartree
26	LP(3)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.975336752	-0.358435446 Hartree
27	LP(1)F3 s(83.19%)p0.20(16.80%)d0.00(0.00%)	1.983593259	-1.011892520 Hartree
28	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962070428	-0.468267982 Hartree
29	LP(3)F3 s(0.48%)p99.99(99.40%)d0.25(0.12%)	1.961680521	-0.471270449 Hartree
30	LP(1)Cl4 s(92.82%)p0.08(7.18%)d0.00(0.00%)	1.984516251	-0.776776235 Hartree
31	LP(2)Cl4 s(1.07%)p92.27(98.89%)d0.03(0.04%)	1.975505434	-0.363088779 Hartree
32	LP(3)Cl4 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.975336752	-0.358435446 Hartree
33	LP(1)F5 s(83.19%)p0.20(16.80%)d0.00(0.00%)	1.983593259	-1.011892520 Hartree
34	LP(2)F5 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962070428	-0.468267982 Hartree
35	LP(3)F5 s(0.48%)p99.99(99.40%)d0.25(0.12%)	1.961680521	-0.471270449 Hartree
36	LP(1)F6 s(83.19%)p0.20(16.80%)d0.00(0.00%)	1.983593259	-1.011892520 Hartree
37	LP(2)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962070428	-0.468267982 Hartree
38	LP(3)F6 s(0.48%)p99.99(99.40%)d0.25(0.12%)	1.961680521	-0.471270449 Hartree
39	LP(1)Cl7 s(92.82%)p0.08(7.18%)d0.00(0.00%)	1.984516251	-0.776776235 Hartree
40	LP(2)Cl7 s(1.07%)p92.27(98.89%)d0.03(0.04%)	1.975505434	-0.363088779 Hartree
41	LP(3)Cl7 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.975336752	-0.358435446 Hartree
42	LP(4)Cl7 s(6.09%)p15.35(93.45%)d0.08(0.47%)	1.197486910	-0.362077382 Hartree
43	BD(1)S1(Cl2) 1s(25.18%)p2.05(51.54%)d0.92(23.28%)	0.943860388	-0.211687741 Hartree
44	BD(1)Cl2(S1) 2s(6.13%)p15.22(93.32%)d0.09(0.55%)	1.196884300	-0.359279406 Hartree
45	BD(1)S1(F3) 1s(9.31%)p9.42(87.67%)d0.33(3.03%)	0.799609050	-0.283978210 Hartree
46	BD(1)F3(S1) 3s(16.30%)p5.12(83.45%)d0.01(0.24%)	1.551795483	-0.616260853 Hartree
47	BD(1)S1(Cl4) 1s(25.18%)p2.05(51.54%)d0.92(23.28%)	0.943860388	-0.211687741 Hartree
48	BD(1)Cl4(S1) 4s(6.13%)p15.22(93.32%)d0.09(0.55%)	1.196884300	-0.359279406 Hartree
49	BD(1)S1(F5) 1s(20.17%)p2.62(52.92%)d1.33(26.91%)	0.645463353	-0.024408589 Hartree
50	BD(1)F5(S1) 5s(16.30%)p5.12(83.45%)d0.01(0.24%)	1.551795483	-0.616260853 Hartree
51	BD(1)S1(F6) 1s(20.17%)p2.62(52.92%)d1.33(26.91%)	0.645463353	-0.024408589 Hartree
52	BD(1)F6(S1) 6s(16.30%)p5.12(83.45%)d0.01(0.24%)	1.551795483	-0.616260853 Hartree
53	RY(1)S1 s(0.39%)p17.47(6.83%)d99.99(92.78%)	0.106703291	0.781690661 Hartree
54	RY(2)S1 s(11.06%)p7.99(88.38%)d0.05(0.56%)	0.019971674	0.435200762 Hartree
55	RY(3)S1 s(0.00%)p1.00(1.59%)d61.88(98.41%)	0.018560516	0.610452220 Hartree
56	RY(4)S1 s(0.00%)p1.00(1.63%)d60.26(98.37%)	0.018560596	0.610303737 Hartree
57	RY(5)S1 s(0.13%)p5.76(0.78%)d99.99(99.09%)	0.018379555	0.627940300 Hartree
58	RY(6)S1 s(0.00%)p1.00(97.28%)d0.03(2.72%)	0.015361832	0.467002214 Hartree
59	RY(7)S1 s(0.01%)p99.99(95.71%)d99.99(4.28%)	0.015019146	0.471975493 Hartree
60	RY(8)S1 s(88.56%)p0.13(11.09%)d0.00(0.35%)	0.000952727	0.869997865 Hartree
61	RY(9)S1 s(99.84%)p0.00(0.12%)d0.00(0.04%)	0.000033899	3.829482426 Hartree
62	RY(1)Cl2 s(54.59%)p0.68(37.38%)d0.15(8.03%)	0.003345769	0.680934608 Hartree
63	RY(2)Cl2 s(1.64%)p18.71(30.60%)d41.42(67.76%)	0.000637971	0.864198446 Hartree
64	RY(3)Cl2 s(0.00%)p1.00(88.13%)d0.13(11.87%)	0.000619259	0.541083558 Hartree
65	RY(4)Cl2 s(0.00%)p1.00(1.30%)d75.65(98.70%)	0.000585675	0.879843936 Hartree
66	RY(5)Cl2 s(1.01%)p67.17(67.55%)d31.28(31.45%)	0.000372483	0.544495531 Hartree
67	RY(6)Cl2 s(0.00%)p1.00(10.60%)d8.43(89.40%)	0.000093217	0.808947339 Hartree
68	RY(7)Cl2 s(33.85%)p0.40(13.63%)d1.55(52.52%)	0.000069206	0.804963428 Hartree
69	RY(8)Cl2 s(11.97%)p3.85(46.06%)d3.50(41.96%)	0.000057400	0.818701288 Hartree
70	RY(9)Cl2 s(0.26%)p10.75(2.75%)d99.99(96.99%)	0.000026718	0.834540166 Hartree
71	RY(10)Cl2 s(96.67%)p0.03(2.63%)d0.01(0.70%)	0.000000563	4.068799371 Hartree
72	RY(1)F3 s(87.21%)p0.14(12.20%)d0.01(0.58%)	0.003870517	2.389900257 Hartree
73	RY(2)F3 s(0.00%)p1.00(87.24%)d0.15(12.76%)	0.000622192	1.448022135 Hartree
74	RY(3)F3 s(8.25%)p9.47(78.14%)d1.65(13.60%)	0.000584805	1.621790439 Hartree
75	RY(4)F3 s(70.52%)p0.24(17.14%)d0.17(12.34%)	0.000224286	2.848144131 Hartree
76	RY(5)F3 s(0.00%)p1.00(2.95%)d32.85(97.05%)	0.000106614	1.797745194 Hartree
77	RY(6)F3 s(1.59%)p7.01(11.14%)d54.89(87.27%)	0.000075341	1.929541449 Hartree
78	RY(7)F3 s(0.07%)p60.18(4.04%)d99.99(95.89%)	0.000046826	1.755253941 Hartree
79	RY(8)F3 s(0.00%)p1.00(9.93%)d9.07(90.07%)	0.000035997	1.761416465 Hartree
80	RY(9)F3 s(12.72%)p0.12(1.57%)d6.74(85.72%)	0.000012289	2.491743310 Hartree
81	RY(10)F3 s(19.66%)p3.87(76.11%)d0.22(4.23%)	0.000006648	1.909377831 Hartree
82	RY(1)Cl4 s(54.59%)p0.68(37.38%)d0.15(8.03%)	0.003345769	0.680934608 Hartree
83	RY(2)Cl4 s(1.64%)p18.71(30.60%)d41.42(67.76%)	0.000637971	0.864198446 Hartree
84	RY(3)Cl4 s(0.00%)p1.00(88.13%)d0.13(11.87%)	0.000619259	0.541083558 Hartree
85	RY(4)Cl4 s(0.00%)p1.00(1.30%)d75.65(98.70%)	0.000585675	0.879843936 Hartree
86	RY(5)Cl4 s(1.01%)p67.17(67.55%)d31.28(31.45%)	0.000372483	0.544495531 Hartree
87	RY(6)Cl4 s(0.00%)p1.00(10.60%)d8.43(89.40%)	0.000093217	0.808947339 Hartree
88	RY(7)Cl4 s(33.85%)p0.40(13.63%)d1.55(52.52%)	0.000069206	0.804963428 Hartree
89	RY(8)Cl4 s(11.97%)p3.85(46.06%)d3.50(41.96%)	0.000057400	0.818701288 Hartree
90	RY(9)Cl4 s(0.26%)p10.75(2.75%)d99.99(96.99%)	0.000026718	0.834540166 Hartree
91	RY(10)Cl4 s(96.67%)p0.03(2.63%)d0.01(0.70%)	0.000000563	4.068799371 Hartree
92	RY(1)F5 s(87.21%)p0.14(12.20%)d0.01(0.58%)	0.003870517	2.389900257 Hartree
93	RY(2)F5 s(0.00%)p1.00(87.24%)d0.15(12.76%)	0.000622192	1.448022135 Hartree
94	RY(3)F5 s(8.25%)p9.47(78.14%)d1.65(13.60%)	0.000584805	1.621790439 Hartree
95	RY(4)F5 s(70.52%)p0.24(17.14%)d0.17(12.34%)	0.000224286	2.848144131 Hartree
96	RY(5)F5 s(0.00%)p1.00(2.95%)d32.85(97.05%)	0.000106614	1.797745194 Hartree
97	RY(6)F5 s(1.59%)p7.01(11.14%)d54.89(87.27%)	0.000075341	1.929541448 Hartree
98	RY(7)F5 s(0.07%)p60.18(4.04%)d99.99(95.89%)	0.000046826	1.755253941 Hartree
99	RY(8)F5 s(0.00%)p1.00(9.93%)d9.07(90.07%)	0.000035997	1.761416465 Hartree
100	RY(9)F5 s(12.72%)p0.12(1.57%)d6.74(85.72%)	0.000012289	2.491743306 Hartree
101	RY(10)F5 s(19.66%)p3.87(76.11%)d0.22(4.23%)	0.000006648	1.909377835 Hartree
102	RY(1)F6 s(87.21%)p0.14(12.20%)d0.01(0.58%)	0.003870517	2.389900257 Hartree
103	RY(2)F6 s(0.00%)p1.00(87.24%)d0.15(12.76%)	0.000622192	1.448022135 Hartree
104	RY(3)F6 s(8.25%)p9.47(78.14%)d1.65(13.60%)	0.000584805	1.621790439 Hartree
105	RY(4)F6 s(70.52%)p0.24(17.14%)d0.17(12.34%)	0.000224286	2.848144131 Hartree
106	RY(5)F6 s(0.00%)p1.00(2.95%)d32.85(97.05%)	0.000106614	1.797745194 Hartree
107	RY(6)F6 s(1.59%)p7.01(11.14%)d54.89(87.27%)	0.000075341	1.929541449 Hartree
108	RY(7)F6 s(0.07%)p60.18(4.04%)d99.99(95.89%)	0.000046826	1.755253941 Hartree
109	RY(8)F6 s(0.00%)p1.00(9.93%)d9.07(90.07%)	0.000035997	1.761416465 Hartree
110	RY(9)F6 s(12.72%)p0.12(1.57%)d6.74(85.72%)	0.000012289	2.491743310 Hartree
111	RY(10)F6 s(19.66%)p3.87(76.11%)d0.22(4.23%)	0.000006648	1.909377831 Hartree
112	RY(1)Cl7 s(54.79%)p0.66(36.18%)d0.16(9.03%)	0.002759990	0.695434704 Hartree
113	RY(2)Cl7 s(1.04%)p31.79(33.12%)d63.18(65.83%)	0.000622197	0.847972998 Hartree
114	RY(3)Cl7 s(0.00%)p1.00(88.13%)d0.13(11.87%)	0.000619259	0.541083558 Hartree
115	RY(4)Cl7 s(0.00%)p1.00(1.30%)d75.65(98.70%)	0.000585675	0.879843936 Hartree
116	RY(5)Cl7 s(1.07%)p62.15(66.39%)d30.47(32.55%)	0.000371778	0.547714815 Hartree
117	RY(6)Cl7 s(0.00%)p1.00(10.60%)d8.43(89.40%)	0.000093217	0.808947339 Hartree
118	RY(7)Cl7 s(34.19%)p0.39(13.30%)d1.54(52.51%)	0.000068861	0.806926154 Hartree
119	RY(8)Cl7 s(12.01%)p3.84(46.09%)d3.49(41.89%)	0.000057399	0.818207650 Hartree
120	RY(9)Cl7 s(0.26%)p10.58(2.75%)d99.99(96.99%)	0.000026711	0.834449204 Hartree
121	RY(10)Cl7 s(96.67%)p0.03(2.63%)d0.01(0.70%)	0.000000563	4.068725291 Hartree

Natural Bond Orbitals

Display Range		- / 121
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1870	1.999999790	-88.687994949 Hartree
2	CR(2)S1	1871	1.999982560	-8.862550616 Hartree
3	CR(3)S1	1872	1.999985287	-6.246933731 Hartree
4	CR(4)S1	1873	1.999985287	-6.246933731 Hartree
5	CR(5)S1	1874	1.999980261	-6.246601864 Hartree
6	CR(1)Cl2	1875	1.999999993	-101.469875915 Hartree
7	CR(2)Cl2	1876	1.999994788	-9.621850539 Hartree
8	CR(3)Cl2	1877	1.999997103	-7.258181705 Hartree
9	CR(4)Cl2	1878	1.999993017	-7.267019732 Hartree
10	CR(5)Cl2	1879	1.999995583	-7.261811431 Hartree
11	CR(1)F3	1880	1.999998992	-24.765076083 Hartree
12	CR(1)Cl4	1881	1.999999993	-101.469875915 Hartree
13	CR(2)Cl4	1882	1.999994788	-9.621850538 Hartree
14	CR(3)Cl4	1883	1.999994038	-7.264810225 Hartree
15	CR(4)Cl4	1884	1.999996081	-7.260391212 Hartree
16	CR(5)Cl4	1885	1.999995583	-7.261811431 Hartree
17	CR(1)F5	1886	1.999998992	-24.765076083 Hartree
18	CR(1)F6	1887	1.999998992	-24.765076083 Hartree
19	CR(1)Cl7	1888	1.999999993	-101.469875915 Hartree
20	CR(2)Cl7	1889	1.999994788	-9.621850539 Hartree
21	CR(3)Cl7	1890	1.999994038	-7.264810225 Hartree
22	CR(4)Cl7	1891	1.999996081	-7.260391212 Hartree
23	CR(5)Cl7	1892	1.999995583	-7.261811431 Hartree
24	LP(1)Cl2	1893	1.984516251	-0.776776235 Hartree
25	LP(2)Cl2	1894	1.975505434	-0.363088779 Hartree
26	LP(3)Cl2	1895	1.975336752	-0.358435446 Hartree
27	LP(1)F3	1896	1.983593259	-1.011892520 Hartree
28	LP(2)F3	1897	1.962070428	-0.468267982 Hartree
29	LP(3)F3	1898	1.961680521	-0.471270449 Hartree
30	LP(1)Cl4	1899	1.984516251	-0.776776235 Hartree
31	LP(2)Cl4	1900	1.975505434	-0.363088779 Hartree
32	LP(3)Cl4	1901	1.975336752	-0.358435446 Hartree
33	LP(1)F5	1902	1.983593259	-1.011892520 Hartree
34	LP(2)F5	1903	1.962070428	-0.468267982 Hartree
35	LP(3)F5	1904	1.961680521	-0.471270449 Hartree
36	LP(1)F6	1905	1.983593259	-1.011892520 Hartree
37	LP(2)F6	1906	1.962070428	-0.468267982 Hartree
38	LP(3)F6	1907	1.961680521	-0.471270449 Hartree
39	LP(1)Cl7	1908	1.984516251	-0.776776235 Hartree
40	LP(2)Cl7	1909	1.975505434	-0.363088779 Hartree
41	LP(3)Cl7	1910	1.975336752	-0.358435446 Hartree
42	LP(4)Cl7	1911	1.197486910	-0.362077382 Hartree
43	BD(1)S1-Cl2	1912, 1913	1.821466382	-0.542529572 Hartree
44	BD(1)S1-F3	1914, 1915	1.966235048	-0.858945244 Hartree
45	BD(1)S1-Cl4	1916, 1917	1.821466382	-0.542529572 Hartree
46	BD(1)S1-F5	1918, 1919	1.892856519	-0.797536621 Hartree
47	BD(1)S1-F6	1920, 1921	1.892856519	-0.797536621 Hartree
48	BD*(1)S1-Cl2		0.319278305	-0.028437575 Hartree
49	BD*(1)S1-F3		0.385169485	-0.041293819 Hartree
50	BD*(1)S1-Cl4		0.319278305	-0.028437575 Hartree
51	BD*(1)S1-F5		0.304402317	0.156867179 Hartree
52	BD*(1)S1-F6		0.304402317	0.156867179 Hartree
53	RY(1)S1	1922	0.106703291	0.781690661 Hartree
54	RY(2)S1	1923	0.019971674	0.435200762 Hartree
55	RY(3)S1	1924	0.018560516	0.610452220 Hartree
56	RY(4)S1	1925	0.018560596	0.610303737 Hartree
57	RY(5)S1	1926	0.018379555	0.627940300 Hartree
58	RY(6)S1	1927	0.015361832	0.467002214 Hartree
59	RY(7)S1	1928	0.015019146	0.471975493 Hartree
60	RY(8)S1	1929	0.000952727	0.869997865 Hartree
61	RY(9)S1	1930	0.000033899	3.829482426 Hartree
62	RY(1)Cl2	1931	0.003345769	0.680934608 Hartree
63	RY(2)Cl2	1932	0.000637971	0.864198446 Hartree
64	RY(3)Cl2	1933	0.000619259	0.541083558 Hartree
65	RY(4)Cl2	1934	0.000585675	0.879843936 Hartree
66	RY(5)Cl2	1935	0.000372483	0.544495531 Hartree
67	RY(6)Cl2	1936	0.000093217	0.808947339 Hartree
68	RY(7)Cl2	1937	0.000069206	0.804963428 Hartree
69	RY(8)Cl2	1938	0.000057400	0.818701288 Hartree
70	RY(9)Cl2	1939	0.000026718	0.834540166 Hartree
71	RY(10)Cl2	1940	0.000000563	4.068799371 Hartree
72	RY(1)F3	1941	0.003870517	2.389900257 Hartree
73	RY(2)F3	1942	0.000622192	1.448022135 Hartree
74	RY(3)F3	1943	0.000584805	1.621790439 Hartree
75	RY(4)F3	1944	0.000224286	2.848144131 Hartree
76	RY(5)F3	1945	0.000106614	1.797745194 Hartree
77	RY(6)F3	1946	0.000075341	1.929541449 Hartree
78	RY(7)F3	1947	0.000046826	1.755253941 Hartree
79	RY(8)F3	1948	0.000035997	1.761416465 Hartree
80	RY(9)F3	1949	0.000012289	2.491743310 Hartree
81	RY(10)F3	1950	0.000006648	1.909377831 Hartree
82	RY(1)Cl4	1951	0.003345769	0.680934608 Hartree
83	RY(2)Cl4	1952	0.000637971	0.864198446 Hartree
84	RY(3)Cl4	1953	0.000619259	0.541083558 Hartree
85	RY(4)Cl4	1954	0.000585675	0.879843936 Hartree
86	RY(5)Cl4	1955	0.000372483	0.544495531 Hartree
87	RY(6)Cl4	1956	0.000093217	0.808947339 Hartree
88	RY(7)Cl4	1957	0.000069206	0.804963428 Hartree
89	RY(8)Cl4	1958	0.000057400	0.818701288 Hartree
90	RY(9)Cl4	1959	0.000026718	0.834540166 Hartree
91	RY(10)Cl4	1960	0.000000563	4.068799371 Hartree
92	RY(1)F5	1961	0.003870517	2.389900257 Hartree
93	RY(2)F5	1962	0.000622192	1.448022135 Hartree
94	RY(3)F5	1963	0.000584805	1.621790439 Hartree
95	RY(4)F5	1964	0.000224286	2.848144131 Hartree
96	RY(5)F5	1965	0.000106614	1.797745194 Hartree
97	RY(6)F5	1966	0.000075341	1.929541448 Hartree
98	RY(7)F5	1967	0.000046826	1.755253941 Hartree
99	RY(8)F5	1968	0.000035997	1.761416465 Hartree
100	RY(9)F5	1969	0.000012289	2.491743306 Hartree
101	RY(10)F5	1970	0.000006648	1.909377835 Hartree
102	RY(1)F6	1971	0.003870517	2.389900257 Hartree
103	RY(2)F6	1972	0.000622192	1.448022135 Hartree
104	RY(3)F6	1973	0.000584805	1.621790439 Hartree
105	RY(4)F6	1974	0.000224286	2.848144131 Hartree
106	RY(5)F6	1975	0.000106614	1.797745194 Hartree
107	RY(6)F6	1976	0.000075341	1.929541449 Hartree
108	RY(7)F6	1977	0.000046826	1.755253941 Hartree
109	RY(8)F6	1978	0.000035997	1.761416465 Hartree
110	RY(9)F6	1979	0.000012289	2.491743310 Hartree
111	RY(10)F6	1980	0.000006648	1.909377831 Hartree
112	RY(1)Cl7	1981	0.002759990	0.695434704 Hartree
113	RY(2)Cl7	1982	0.000622197	0.847972998 Hartree
114	RY(3)Cl7	1983	0.000619259	0.541083558 Hartree
115	RY(4)Cl7	1984	0.000585675	0.879843936 Hartree
116	RY(5)Cl7	1985	0.000371778	0.547714815 Hartree
117	RY(6)Cl7	1986	0.000093217	0.808947339 Hartree
118	RY(7)Cl7	1987	0.000068861	0.806926154 Hartree
119	RY(8)Cl7	1988	0.000057399	0.818207650 Hartree
120	RY(9)Cl7	1989	0.000026711	0.834449204 Hartree
121	RY(10)Cl7	1990	0.000000563	4.068725291 Hartree

Quote