WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H9FO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-371.015318101 Hartree
Dipole Moment	1.8806 Debye
Server	batch (155387)
CPU time	67.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.299908
2	C	0.404379
3	O	-0.468613
4	C	-0.042778
5	C	-0.279926
6	C	-0.278644
7	H	0.141424
8	H	0.151365
9	H	0.142827
10	H	0.139162
11	H	0.147436
12	H	0.149715
13	F	-0.331024
14	H	0.131466
15	H	0.142881
16	H	0.150236

Molecular Orbitals

Display Range		- / 123
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-24.66678 Hartree
2	-	2	-19.15633 Hartree
3	-	2	-10.30157 Hartree
4	-	2	-10.23229 Hartree
5	-	2	-10.18940 Hartree
6	-	2	-10.18852 Hartree
7	-	2	-10.18837 Hartree
8	-	2	-1.17822 Hartree
9	-	2	-1.03845 Hartree
10	-	2	-0.80325 Hartree
11	-	2	-0.76526 Hartree
12	-	2	-0.64985 Hartree
13	-	2	-0.64234 Hartree
14	-	2	-0.56139 Hartree
15	-	2	-0.52020 Hartree
16	-	2	-0.50032 Hartree
17	-	2	-0.47264 Hartree
18	-	2	-0.45978 Hartree
19	-	2	-0.43496 Hartree
20	-	2	-0.41858 Hartree
21	-	2	-0.38758 Hartree
22	-	2	-0.38276 Hartree
23	-	2	-0.37415 Hartree
24	-	2	-0.35423 Hartree
25	-	2	-0.33495 Hartree
26	-	2	-0.32855 Hartree
27	-	2	-0.30290 Hartree
28	-	2	-0.26680 Hartree
29	-	0	0.08541 Hartree
30	-	0	0.11790 Hartree
31	-	0	0.12484 Hartree
32	-	0	0.13546 Hartree
33	-	0	0.14600 Hartree
34	-	0	0.15145 Hartree
35	-	0	0.16465 Hartree
36	-	0	0.16936 Hartree
37	-	0	0.17925 Hartree
38	-	0	0.18723 Hartree
39	-	0	0.19772 Hartree
40	-	0	0.22853 Hartree
41	-	0	0.24378 Hartree
42	-	0	0.25942 Hartree
43	-	0	0.26246 Hartree
44	-	0	0.29688 Hartree
45	-	0	0.50563 Hartree
46	-	0	0.51786 Hartree
47	-	0	0.53101 Hartree
48	-	0	0.54106 Hartree
49	-	0	0.55965 Hartree
50	-	0	0.57497 Hartree
51	-	0	0.58262 Hartree
52	-	0	0.60905 Hartree
53	-	0	0.63510 Hartree
54	-	0	0.65571 Hartree
55	-	0	0.70906 Hartree
56	-	0	0.71677 Hartree
57	-	0	0.79735 Hartree
58	-	0	0.80750 Hartree
59	-	0	0.84000 Hartree
60	-	0	0.84482 Hartree
61	-	0	0.86123 Hartree
62	-	0	0.87330 Hartree
63	-	0	0.88212 Hartree
64	-	0	0.90081 Hartree
65	-	0	0.93911 Hartree
66	-	0	0.94481 Hartree
67	-	0	0.95778 Hartree
68	-	0	0.97381 Hartree
69	-	0	0.99379 Hartree
70	-	0	1.06441 Hartree
71	-	0	1.12842 Hartree
72	-	0	1.18531 Hartree
73	-	0	1.23111 Hartree
74	-	0	1.30523 Hartree
75	-	0	1.31418 Hartree
76	-	0	1.35287 Hartree
77	-	0	1.38742 Hartree
78	-	0	1.40328 Hartree
79	-	0	1.42761 Hartree
80	-	0	1.49833 Hartree
81	-	0	1.55376 Hartree
82	-	0	1.58289 Hartree
83	-	0	1.66969 Hartree
84	-	0	1.69724 Hartree
85	-	0	1.71895 Hartree
86	-	0	1.76405 Hartree
87	-	0	1.81725 Hartree
88	-	0	1.83334 Hartree
89	-	0	1.85613 Hartree
90	-	0	1.90864 Hartree
91	-	0	1.93749 Hartree
92	-	0	1.96130 Hartree
93	-	0	1.96625 Hartree
94	-	0	1.99399 Hartree
95	-	0	2.00483 Hartree
96	-	0	2.03109 Hartree
97	-	0	2.10010 Hartree
98	-	0	2.12779 Hartree
99	-	0	2.19584 Hartree
100	-	0	2.22145 Hartree
101	-	0	2.24315 Hartree
102	-	0	2.29457 Hartree
103	-	0	2.33474 Hartree
104	-	0	2.36092 Hartree
105	-	0	2.38007 Hartree
106	-	0	2.42412 Hartree
107	-	0	2.44342 Hartree
108	-	0	2.53129 Hartree
109	-	0	2.58327 Hartree
110	-	0	2.62878 Hartree
111	-	0	2.67211 Hartree
112	-	0	2.73663 Hartree
113	-	0	2.77611 Hartree
114	-	0	2.84614 Hartree
115	-	0	2.93436 Hartree
116	-	0	3.10555 Hartree
117	-	0	3.97905 Hartree
118	-	0	4.16205 Hartree
119	-	0	4.18968 Hartree
120	-	0	4.34298 Hartree
121	-	0	4.48955 Hartree
122	-	0	4.55845 Hartree
123	-	0	4.70924 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.52629
2	C	0.49704
3	O	-0.59219
4	C	-0.11719
5	C	-0.49541
6	C	-0.47010
7	H	0.24464
8	H	0.23876
9	H	0.23291
10	H	0.24438
11	H	0.21306
12	H	0.23301
13	F	-0.40547
14	H	0.21172
15	H	0.24024
16	H	0.25090

Natural Atomic Orbitals

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997069	-10.188511141 Hartree
2	C1 Val(2s)	1.060558792	-0.178577059 Hartree
3	C1 Ryd(3s)	0.000612017	1.484328745 Hartree
4	C1 Ryd(4s)	0.000042046	4.269118178 Hartree
5	C1 Val(2p)	1.114143589	-0.069009762 Hartree
6	C1 Ryd(3p)	0.002417515	0.709434019 Hartree
7	C1 Val(2p)	1.147278928	-0.080111759 Hartree
8	C1 Ryd(3p)	0.002482752	0.693340725 Hartree
9	C1 Val(2p)	1.192040704	-0.080577060 Hartree
10	C1 Ryd(3p)	0.002385637	0.747915169 Hartree
11	C1 Ryd(3d)	0.001315560	2.204148217 Hartree
12	C1 Ryd(3d)	0.000750096	2.117926657 Hartree
13	C1 Ryd(3d)	0.000294121	1.935143144 Hartree
14	C1 Ryd(3d)	0.000437663	2.041250119 Hartree
15	C1 Ryd(3d)	0.001530554	2.163475221 Hartree
16	C2 Cor(1s)	1.999996408	-10.301535811 Hartree
17	C2 Val(2s)	0.933858651	-0.174907386 Hartree
18	C2 Ryd(3s)	0.002595438	1.311882170 Hartree
19	C2 Ryd(4s)	0.000143858	4.355164089 Hartree
20	C2 Val(2p)	0.976570129	-0.070475536 Hartree
21	C2 Ryd(3p)	0.005535774	0.799870310 Hartree
22	C2 Val(2p)	0.823476331	-0.032524967 Hartree
23	C2 Ryd(3p)	0.009056247	0.623223290 Hartree
24	C2 Val(2p)	0.732489572	-0.061343675 Hartree
25	C2 Ryd(3p)	0.008824877	0.805261813 Hartree
26	C2 Ryd(3d)	0.001933580	2.248712467 Hartree
27	C2 Ryd(3d)	0.002879005	2.213569037 Hartree
28	C2 Ryd(3d)	0.001511234	2.052153802 Hartree
29	C2 Ryd(3d)	0.001857711	2.121513180 Hartree
30	C2 Ryd(3d)	0.002235752	2.207633028 Hartree
31	O3 Cor(1s)	1.999998914	-19.156303779 Hartree
32	O3 Val(2s)	1.622813016	-0.697443370 Hartree
33	O3 Ryd(3s)	0.001193810	1.785408066 Hartree
34	O3 Ryd(4s)	0.000061246	3.829120181 Hartree
35	O3 Val(2p)	1.536835378	-0.270190687 Hartree
36	O3 Ryd(3p)	0.001564002	1.343183665 Hartree
37	O3 Val(2p)	1.661875162	-0.289958039 Hartree
38	O3 Ryd(3p)	0.001973807	1.232992109 Hartree
39	O3 Val(2p)	1.755746688	-0.290428412 Hartree
40	O3 Ryd(3p)	0.001611932	1.179278715 Hartree
41	O3 Ryd(3d)	0.001681404	2.247000863 Hartree
42	O3 Ryd(3d)	0.001719783	2.228057594 Hartree
43	O3 Ryd(3d)	0.002031824	2.014841729 Hartree
44	O3 Ryd(3d)	0.001462534	2.187218229 Hartree
45	O3 Ryd(3d)	0.001624258	2.043731187 Hartree
46	C4 Cor(1s)	1.999996692	-10.232271078 Hartree
47	C4 Val(2s)	1.032876165	-0.180065676 Hartree
48	C4 Ryd(3s)	0.001288653	1.336839903 Hartree
49	C4 Ryd(4s)	0.000056228	4.319845369 Hartree
50	C4 Val(2p)	0.857948128	-0.046589206 Hartree
51	C4 Ryd(3p)	0.004082190	0.678044542 Hartree
52	C4 Val(2p)	1.139763535	-0.073215577 Hartree
53	C4 Ryd(3p)	0.003751848	0.720013398 Hartree
54	C4 Val(2p)	1.067806360	-0.069683077 Hartree
55	C4 Ryd(3p)	0.002933799	0.711316743 Hartree
56	C4 Ryd(3d)	0.001415821	2.205590805 Hartree
57	C4 Ryd(3d)	0.001581349	2.161828549 Hartree
58	C4 Ryd(3d)	0.000602054	1.978356774 Hartree
59	C4 Ryd(3d)	0.001156192	2.043206419 Hartree
60	C4 Ryd(3d)	0.001929024	2.155699349 Hartree
61	C5 Cor(1s)	1.999997100	-10.188358651 Hartree
62	C5 Val(2s)	1.051466775	-0.172468642 Hartree
63	C5 Ryd(3s)	0.000644168	1.461300480 Hartree
64	C5 Ryd(4s)	0.000039981	4.274462718 Hartree
65	C5 Val(2p)	1.150917931	-0.072395321 Hartree
66	C5 Ryd(3p)	0.002058079	0.671497887 Hartree
67	C5 Val(2p)	1.043563757	-0.053759196 Hartree
68	C5 Ryd(3p)	0.001338437	0.618353571 Hartree
69	C5 Val(2p)	1.238199736	-0.085213249 Hartree
70	C5 Ryd(3p)	0.003061922	0.838217095 Hartree
71	C5 Ryd(3d)	0.000839853	2.241329573 Hartree
72	C5 Ryd(3d)	0.001313473	2.140006931 Hartree
73	C5 Ryd(3d)	0.000268196	1.889530074 Hartree
74	C5 Ryd(3d)	0.000562474	2.029154241 Hartree
75	C5 Ryd(3d)	0.001142356	2.134226318 Hartree
76	C6 Cor(1s)	1.999997081	-10.189353405 Hartree
77	C6 Val(2s)	1.041908398	-0.166398547 Hartree
78	C6 Ryd(3s)	0.000644464	1.452484544 Hartree
79	C6 Ryd(4s)	0.000040057	4.294667389 Hartree
80	C6 Val(2p)	1.092639304	-0.059901215 Hartree
81	C6 Ryd(3p)	0.003032470	0.711229121 Hartree
82	C6 Val(2p)	1.136210154	-0.067083565 Hartree
83	C6 Ryd(3p)	0.003542528	0.733282237 Hartree
84	C6 Val(2p)	1.186036428	-0.073802724 Hartree
85	C6 Ryd(3p)	0.001965895	0.710506006 Hartree
86	C6 Ryd(3d)	0.001147344	2.198634368 Hartree
87	C6 Ryd(3d)	0.000792582	2.124126629 Hartree
88	C6 Ryd(3d)	0.000245161	1.915055166 Hartree
89	C6 Ryd(3d)	0.000522803	2.040644490 Hartree
90	C6 Ryd(3d)	0.001374579	2.171867471 Hartree
91	H7 Val(1s)	0.754348102	0.107402110 Hartree
92	H7 Ryd(2s)	0.001015094	0.648411360 Hartree
93	H8 Val(1s)	0.758812924	0.105554419 Hartree
94	H8 Ryd(2s)	0.002428918	0.673154726 Hartree
95	H9 Val(1s)	0.764948644	0.097140130 Hartree
96	H9 Ryd(2s)	0.002140598	0.669325568 Hartree
97	H10 Val(1s)	0.754349214	0.099254655 Hartree
98	H10 Ryd(2s)	0.001268004	0.650765504 Hartree
99	H11 Val(1s)	0.784056108	0.093241777 Hartree
100	H11 Ryd(2s)	0.002883937	0.662911383 Hartree
101	H12 Val(1s)	0.766083337	0.104007622 Hartree
102	H12 Ryd(2s)	0.000902964	0.619284562 Hartree
103	F13 Cor(1s)	1.999999253	-24.666733051 Hartree
104	F13 Val(2s)	1.854861976	-1.007372285 Hartree
105	F13 Ryd(3s)	0.000566485	2.204893203 Hartree
106	F13 Ryd(4s)	0.000018161	3.728468141 Hartree
107	F13 Val(2p)	1.913047579	-0.371268059 Hartree
108	F13 Ryd(3p)	0.000545087	1.560985072 Hartree
109	F13 Val(2p)	1.955662898	-0.368649152 Hartree
110	F13 Ryd(3p)	0.000335539	1.405269955 Hartree
111	F13 Val(2p)	1.675400528	-0.372527778 Hartree
112	F13 Ryd(3p)	0.000223853	1.731916341 Hartree
113	F13 Ryd(3d)	0.000209158	1.941572761 Hartree
114	F13 Ryd(3d)	0.001497072	2.245649465 Hartree
115	F13 Ryd(3d)	0.001053938	2.032826547 Hartree
116	F13 Ryd(3d)	0.000273869	1.940274303 Hartree
117	F13 Ryd(3d)	0.001778343	2.346608790 Hartree
118	H14 Val(1s)	0.786775656	0.094313128 Hartree
119	H14 Ryd(2s)	0.001499418	0.593700634 Hartree
120	H15 Val(1s)	0.757918457	0.092243865 Hartree
121	H15 Ryd(2s)	0.001844935	0.667894994 Hartree
122	H16 Val(1s)	0.747607179	0.103703227 Hartree
123	H16 Ryd(2s)	0.001495881	0.652315727 Hartree

Natural Hybrid Orbitals

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997069	-10.188511141 Hartree
2	CR(1)C2 s(100.00%)	1.999996408	-10.301535811 Hartree
3	CR(1)O3 s(100.00%)	1.999998914	-19.156303779 Hartree
4	CR(1)C4 s(100.00%)	1.999996692	-10.232271078 Hartree
5	CR(1)C5 s(100.00%)	1.999997100	-10.188358651 Hartree
6	CR(1)C6 s(100.00%)	1.999997081	-10.189353405 Hartree
7	CR(1)F13 s(100.00%)	1.999999253	-24.666733051 Hartree
8	LP(1)O3 s(41.73%)p1.39(58.19%)d0.00(0.08%)	1.963436549	-0.474224295 Hartree
9	LP(2)O3 s(1.01%)p98.39(98.89%)d0.11(0.11%)	1.891292999	-0.294634836 Hartree
10	LP(1)F13 s(72.60%)p0.38(27.39%)d0.00(0.01%)	1.991327403	-0.847353109 Hartree
11	LP(2)F13 s(0.05%)p99.99(99.89%)d1.10(0.06%)	1.968812326	-0.371023251 Hartree
12	LP(3)F13 s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.950307388	-0.369875342 Hartree
13	BD(1)C1(C2) 1s(25.81%)p2.87(74.12%)d0.00(0.07%)	1.037721623	-0.087861422 Hartree
14	BD(1)C2(C1) 2s(32.18%)p2.11(67.75%)d0.00(0.08%)	0.992501049	-0.086485846 Hartree
15	BD(1)C1(C6) 1s(27.44%)p2.64(72.51%)d0.00(0.05%)	1.007858876	-0.069436281 Hartree
16	BD(1)C6(C1) 6s(26.36%)p2.79(73.58%)d0.00(0.05%)	0.989626965	-0.064099582 Hartree
17	BD(1)C1(H15) 1s(22.87%)p3.37(77.04%)d0.00(0.09%)	1.231543411	-0.117793151 Hartree
18	BD(1)H15(C1) 15s(100.00%)	0.757913192	0.093788143 Hartree
19	BD(1)C1(H16) 1s(23.85%)p3.19(76.07%)d0.00(0.08%)	1.242048719	-0.117007528 Hartree
20	BD(1)H16(C1) 16s(100.00%)	0.747604421	0.104836158 Hartree
21	BD(1)C2(O3) 2s(22.53%)p3.43(77.22%)d0.01(0.25%)	0.672340817	-0.017625841 Hartree
22	BD(1)O3(C2) 3s(29.95%)p2.33(69.89%)d0.01(0.17%)	1.370678425	-0.397929868 Hartree
23	BD(1)C2(F13) 2s(17.35%)p4.75(82.39%)d0.02(0.26%)	0.585403348	-0.060361305 Hartree
24	BD(1)F13(C2) 13s(27.34%)p2.65(72.52%)d0.01(0.14%)	1.493334904	-0.532618020 Hartree
25	BD(1)C2(H14) 2s(27.94%)p2.57(71.94%)d0.00(0.12%)	1.224043419	-0.135300147 Hartree
26	BD(1)H14(C2) 14s(100.00%)	0.786754904	0.097207058 Hartree
27	BD(1)O3(C4) 3s(27.27%)p2.66(72.58%)d0.01(0.15%)	1.360627368	-0.379241694 Hartree
28	BD(1)C4(O3) 4s(19.05%)p4.24(80.73%)d0.01(0.22%)	0.653758495	-0.028916976 Hartree
29	BD(1)C4(C5) 4s(29.90%)p2.34(70.04%)d0.00(0.06%)	0.992635697	-0.070965578 Hartree
30	BD(1)C5(C4) 5s(26.30%)p2.80(73.64%)d0.00(0.06%)	1.019832592	-0.073815923 Hartree
31	BD(1)C4(H11) 4s(25.62%)p2.90(74.28%)d0.00(0.10%)	1.229486501	-0.123196593 Hartree
32	BD(1)H11(C4) 11s(100.00%)	0.784025251	0.096870794 Hartree
33	BD(1)C4(H12) 4s(25.41%)p2.93(74.49%)d0.00(0.10%)	1.231056997	-0.118948845 Hartree
34	BD(1)H12(C4) 12s(100.00%)	0.766080502	0.105127308 Hartree
35	BD(1)C5(C6) 5s(27.12%)p2.69(72.83%)d0.00(0.05%)	1.002745760	-0.065904319 Hartree
36	BD(1)C6(C5) 6s(26.74%)p2.74(73.21%)d0.00(0.05%)	0.995614837	-0.064383034 Hartree
37	BD(1)C5(H9) 5s(22.97%)p3.35(76.94%)d0.00(0.09%)	1.232331302	-0.113718770 Hartree
38	BD(1)H9(C5) 9s(100.00%)	0.764938907	0.099233392 Hartree
39	BD(1)C5(H10) 5s(23.58%)p3.24(76.33%)d0.00(0.09%)	1.234320918	-0.113842010 Hartree
40	BD(1)H10(C5) 10s(100.00%)	0.754346869	0.100287980 Hartree
41	BD(1)C6(H7) 6s(23.87%)p3.19(76.05%)d0.00(0.08%)	1.239257337	-0.111128361 Hartree
42	BD(1)H7(C6) 7s(100.00%)	0.754346350	0.108298400 Hartree
43	BD(1)C6(H8) 6s(22.96%)p3.35(76.95%)d0.00(0.09%)	1.237879055	-0.111401143 Hartree
44	BD(1)H8(C6) 8s(100.00%)	0.758802334	0.107753151 Hartree
45	RY(1)C1 s(3.18%)p29.34(93.39%)d1.08(3.43%)	0.003806763	1.013006149 Hartree
46	RY(2)C1 s(0.15%)p99.99(86.39%)d89.92(13.46%)	0.001358520	0.815641611 Hartree
47	RY(3)C1 s(7.69%)p10.79(83.04%)d1.20(9.27%)	0.000893293	0.867967574 Hartree
48	RY(4)C1 s(74.05%)p0.08(5.55%)d0.28(20.40%)	0.000368400	1.746362435 Hartree
49	RY(5)C1 s(3.90%)p0.46(1.79%)d24.15(94.30%)	0.000319273	2.053177956 Hartree
50	RY(6)C1 s(1.53%)p3.46(5.28%)d60.96(93.19%)	0.000161850	1.876647894 Hartree
51	RY(7)C1 s(9.30%)p1.14(10.61%)d8.61(80.08%)	0.000130593	2.106864552 Hartree
52	RY(8)C1 s(6.51%)p1.44(9.38%)d12.93(84.11%)	0.000060903	2.111952864 Hartree
53	RY(9)C1 s(0.96%)p2.70(2.60%)d99.99(96.44%)	0.000011780	1.983961129 Hartree
54	RY(10)C1 s(92.76%)p0.02(2.22%)d0.05(5.02%)	0.000005968	3.774320771 Hartree
55	RY(1)C2 s(0.06%)p99.99(95.36%)d70.73(4.58%)	0.010220841	0.706003355 Hartree
56	RY(2)C2 s(10.80%)p7.27(78.56%)d0.98(10.63%)	0.008111632	0.869759552 Hartree
57	RY(3)C2 s(6.23%)p11.61(72.35%)d3.44(21.42%)	0.003935530	1.238795280 Hartree
58	RY(4)C2 s(5.68%)p0.95(5.39%)d15.67(88.93%)	0.002697236	2.073986820 Hartree
59	RY(5)C2 s(15.24%)p0.21(3.17%)d5.35(81.59%)	0.001610935	2.034435617 Hartree
60	RY(6)C2 s(16.69%)p0.48(7.99%)d4.51(75.32%)	0.001347618	1.942284416 Hartree
61	RY(7)C2 s(8.05%)p0.84(6.76%)d10.59(85.20%)	0.000428203	1.999676833 Hartree
62	RY(8)C2 s(30.43%)p0.22(6.67%)d2.07(62.90%)	0.000214754	2.358019350 Hartree
63	RY(9)C2 s(46.77%)p0.37(17.37%)d0.77(35.87%)	0.000081716	2.298115376 Hartree
64	RY(10)C2 s(60.05%)p0.12(7.10%)d0.55(32.86%)	0.000031061	3.178428161 Hartree
65	RY(1)O3 s(8.75%)p10.27(89.83%)d0.16(1.42%)	0.002722746	1.185298315 Hartree
66	RY(2)O3 s(28.98%)p2.11(61.19%)d0.34(9.82%)	0.002264764	1.155534683 Hartree
67	RY(3)O3 s(30.35%)p1.57(47.62%)d0.73(22.03%)	0.000555598	1.940507940 Hartree
68	RY(4)O3 s(29.29%)p1.82(53.27%)d0.60(17.43%)	0.000362932	1.897158548 Hartree
69	RY(5)O3 s(6.23%)p0.36(2.26%)d14.70(91.52%)	0.000122757	2.130147395 Hartree
70	RY(6)O3 s(10.02%)p1.42(14.24%)d7.56(75.74%)	0.000066780	2.195397801 Hartree
71	RY(7)O3 s(6.39%)p0.41(2.65%)d14.24(90.97%)	0.000030293	2.170949054 Hartree
72	RY(8)O3 s(24.34%)p0.04(1.06%)d3.07(74.60%)	0.000021478	2.458642696 Hartree
73	RY(9)O3 s(6.73%)p3.76(25.29%)d10.11(67.99%)	0.000009834	2.063309375 Hartree
74	RY(10)O3 s(48.97%)p0.06(3.04%)d0.98(47.98%)	0.000002320	2.891896714 Hartree
75	RY(1)C4 s(3.95%)p22.32(88.25%)d1.97(7.80%)	0.003923196	1.110446275 Hartree
76	RY(2)C4 s(3.25%)p25.71(83.45%)d4.10(13.30%)	0.003241332	0.790292940 Hartree
77	RY(3)C4 s(17.94%)p0.12(2.11%)d4.46(79.95%)	0.001393915	1.890669424 Hartree
78	RY(4)C4 s(0.35%)p99.99(56.97%)d99.99(42.67%)	0.000786386	1.295162878 Hartree
79	RY(5)C4 s(22.12%)p0.85(18.90%)d2.67(58.98%)	0.000451012	1.708705364 Hartree
80	RY(6)C4 s(14.24%)p0.58(8.21%)d5.45(77.55%)	0.000235180	1.990164435 Hartree
81	RY(7)C4 s(35.85%)p0.34(12.30%)d1.45(51.84%)	0.000113893	1.689201129 Hartree
82	RY(8)C4 s(11.78%)p1.82(21.49%)d5.66(66.73%)	0.000094573	2.055536821 Hartree
83	RY(9)C4 s(20.31%)p0.07(1.43%)d3.85(78.27%)	0.000008933	2.449318395 Hartree
84	RY(10)C4 s(70.22%)p0.10(7.35%)d0.32(22.43%)	0.000005233	3.303718645 Hartree
85	RY(1)C5 s(3.92%)p22.69(89.01%)d1.80(7.07%)	0.003437807	1.085811741 Hartree
86	RY(2)C5 s(3.29%)p22.44(73.92%)d6.91(22.78%)	0.001138300	0.994786696 Hartree
87	RY(3)C5 s(0.95%)p92.47(87.53%)d12.18(11.53%)	0.000841415	0.810105960 Hartree
88	RY(4)C5 s(80.98%)p0.08(6.11%)d0.16(12.91%)	0.000339182	1.733840004 Hartree
89	RY(5)C5 s(6.44%)p1.16(7.47%)d13.36(86.09%)	0.000176703	1.931054954 Hartree
90	RY(6)C5 s(3.29%)p2.24(7.36%)d27.15(89.34%)	0.000132815	1.984110319 Hartree
91	RY(7)C5 s(0.53%)p14.54(7.66%)d99.99(91.82%)	0.000080234	2.099094613 Hartree
92	RY(8)C5 s(13.87%)p1.25(17.31%)d4.96(68.82%)	0.000025928	1.956725598 Hartree
93	RY(9)C5 s(1.66%)p0.49(0.82%)d58.62(97.52%)	0.000011187	1.941187207 Hartree
94	RY(10)C5 s(85.09%)p0.04(3.07%)d0.14(11.84%)	0.000002995	3.744806411 Hartree
95	RY(1)C6 s(4.12%)p22.01(90.71%)d1.25(5.17%)	0.004789260	1.059295539 Hartree
96	RY(2)C6 s(0.67%)p99.99(78.02%)d31.75(21.30%)	0.001419896	0.975488075 Hartree
97	RY(3)C6 s(0.28%)p99.99(90.78%)d31.45(8.94%)	0.000765071	0.774751643 Hartree
98	RY(4)C6 s(71.03%)p0.03(2.12%)d0.38(26.85%)	0.000380781	1.760176311 Hartree
99	RY(5)C6 s(0.24%)p8.73(2.14%)d99.99(97.62%)	0.000170522	1.873449544 Hartree
100	RY(6)C6 s(16.65%)p0.54(9.04%)d4.46(74.31%)	0.000099063	2.270978504 Hartree
101	RY(7)C6 s(7.95%)p1.15(9.17%)d10.42(82.87%)	0.000070723	2.186391275 Hartree
102	RY(8)C6 s(7.27%)p1.62(11.75%)d11.14(80.98%)	0.000019904	1.889512508 Hartree
103	RY(9)C6 s(7.94%)p0.40(3.16%)d11.20(88.91%)	0.000005973	1.944606416 Hartree
104	RY(10)C6 s(83.90%)p0.04(3.34%)d0.15(12.77%)	0.000002779	3.601673677 Hartree
105	RY(1)H7 s(100.00%)	0.001016846	0.647515071 Hartree
106	RY(1)H8 s(100.00%)	0.002439508	0.670955993 Hartree
107	RY(1)H9 s(100.00%)	0.002150335	0.667232305 Hartree
108	RY(1)H10 s(100.00%)	0.001270350	0.649732179 Hartree
109	RY(1)H11 s(100.00%)	0.002914794	0.659282366 Hartree
110	RY(1)H12 s(100.00%)	0.000905799	0.618164876 Hartree
111	RY(1)F13 s(23.56%)p2.85(67.07%)d0.40(9.36%)	0.000789780	1.796046670 Hartree
112	RY(2)F13 s(36.49%)p1.68(61.26%)d0.06(2.25%)	0.000576383	1.922094173 Hartree
113	RY(3)F13 s(12.63%)p5.17(65.24%)d1.75(22.14%)	0.000263691	1.661179049 Hartree
114	RY(4)F13 s(15.52%)p0.21(3.23%)d5.24(81.26%)	0.000033144	2.275494719 Hartree
115	RY(5)F13 s(9.55%)p2.38(22.78%)d7.08(67.67%)	0.000013369	1.945158147 Hartree
116	RY(6)F13 s(42.64%)p0.01(0.23%)d1.34(57.12%)	0.000006464	2.728074886 Hartree
117	RY(7)F13 s(10.62%)p0.24(2.59%)d8.17(86.79%)	0.000003557	2.253882830 Hartree
118	RY(8)F13 s(21.03%)p0.01(0.25%)d3.74(78.72%)	0.000002309	2.775460361 Hartree
119	RY(9)F13 s(15.51%)p4.39(68.09%)d1.06(16.41%)	0.000002513	1.629317406 Hartree
120	RY(10)F13 s(12.46%)p0.76(9.53%)d6.26(78.01%)	0.000001255	2.152808786 Hartree
121	RY(1)H14 s(100.00%)	0.001520170	0.590806704 Hartree
122	RY(1)H15 s(100.00%)	0.001850200	0.666350716 Hartree
123	RY(1)H16 s(100.00%)	0.001498639	0.651182795 Hartree

Natural Bond Orbitals

Display Range		- / 123
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	339	1.999997069	-10.188511141 Hartree
2	CR(1)C2	340	1.999996408	-10.301535811 Hartree
3	CR(1)O3	341	1.999998914	-19.156303779 Hartree
4	CR(1)C4	342	1.999996692	-10.232271078 Hartree
5	CR(1)C5	343	1.999997100	-10.188358651 Hartree
6	CR(1)C6	344	1.999997081	-10.189353405 Hartree
7	CR(1)F13	345	1.999999253	-24.666733051 Hartree
8	LP(1)O3	346	1.963436549	-0.474224295 Hartree
9	LP(2)O3	347	1.891292999	-0.294634836 Hartree
10	LP(1)F13	348	1.991327403	-0.847353109 Hartree
11	LP(2)F13	349	1.968812326	-0.371023251 Hartree
12	LP(3)F13	350	1.950307388	-0.369875342 Hartree
13	BD(1)C1-C2	351, 352	1.989880390	-0.551135520 Hartree
14	BD(1)C1-C6	353, 354	1.983714885	-0.513387875 Hartree
15	BD(1)C1-H15	355, 356	1.975791828	-0.468043032 Hartree
16	BD(1)C1-H16	357, 358	1.978430346	-0.468963087 Hartree
17	BD(1)C2-O3	359, 360	1.991314448	-0.752540750 Hartree
18	BD(1)C2-F13	361, 362	1.994628115	-0.816163193 Hartree
19	BD(1)C2-H14	363, 364	1.981577890	-0.505237700 Hartree
20	BD(1)O3-C4	365, 366	1.988770667	-0.696246528 Hartree
21	BD(1)C4-C5	367, 368	1.990128579	-0.529862076 Hartree
22	BD(1)C4-H11	369, 370	1.989345606	-0.480266585 Hartree
23	BD(1)C4-H12	371, 372	1.984472520	-0.482097750 Hartree
24	BD(1)C5-C6	373, 374	1.984067759	-0.511017152 Hartree
25	BD(1)C5-H9	375, 376	1.982212096	-0.463192565 Hartree
26	BD(1)C5-H10	377, 378	1.977690873	-0.466910696 Hartree
27	BD(1)C6-H7	379, 380	1.982856684	-0.464362626 Hartree
28	BD(1)C6-H8	381, 382	1.982168306	-0.460580511 Hartree
29	BD*(1)C1-C2		0.040342282	0.376788252 Hartree
30	BD*(1)C1-C6		0.013770956	0.379852012 Hartree
31	BD*(1)C1-H15		0.013664775	0.444038024 Hartree
32	BD*(1)C1-H16		0.011222795	0.456791717 Hartree
33	BD*(1)C2-O3		0.051704794	0.336985042 Hartree
34	BD*(1)C2-F13		0.084110137	0.223183868 Hartree
35	BD*(1)C2-H14		0.029220433	0.467144610 Hartree
36	BD*(1)O3-C4		0.025615196	0.288087859 Hartree
37	BD*(1)C4-C5		0.022339711	0.385080575 Hartree
38	BD*(1)C4-H11		0.024166146	0.453940785 Hartree
39	BD*(1)C4-H12		0.012664980	0.468276214 Hartree
40	BD*(1)C5-C6		0.014292838	0.380729798 Hartree
41	BD*(1)C5-H9		0.015058113	0.448707188 Hartree
42	BD*(1)C5-H10		0.010976913	0.453356666 Hartree
43	BD*(1)C6-H7		0.010747003	0.461532665 Hartree
44	BD*(1)C6-H8		0.014513083	0.456932519 Hartree
45	RY(1)C1	383	0.003806763	1.013006149 Hartree
46	RY(2)C1	384	0.001358520	0.815641611 Hartree
47	RY(3)C1	385	0.000893293	0.867967574 Hartree
48	RY(4)C1	386	0.000368400	1.746362435 Hartree
49	RY(5)C1	387	0.000319273	2.053177956 Hartree
50	RY(6)C1	388	0.000161850	1.876647894 Hartree
51	RY(7)C1	389	0.000130593	2.106864552 Hartree
52	RY(8)C1	390	0.000060903	2.111952864 Hartree
53	RY(9)C1	391	0.000011780	1.983961129 Hartree
54	RY(10)C1	392	0.000005968	3.774320771 Hartree
55	RY(1)C2	393	0.010220841	0.706003355 Hartree
56	RY(2)C2	394	0.008111632	0.869759552 Hartree
57	RY(3)C2	395	0.003935530	1.238795280 Hartree
58	RY(4)C2	396	0.002697236	2.073986820 Hartree
59	RY(5)C2	397	0.001610935	2.034435617 Hartree
60	RY(6)C2	398	0.001347618	1.942284416 Hartree
61	RY(7)C2	399	0.000428203	1.999676833 Hartree
62	RY(8)C2	400	0.000214754	2.358019350 Hartree
63	RY(9)C2	401	0.000081716	2.298115376 Hartree
64	RY(10)C2	402	0.000031061	3.178428161 Hartree
65	RY(1)O3	403	0.002722746	1.185298315 Hartree
66	RY(2)O3	404	0.002264764	1.155534683 Hartree
67	RY(3)O3	405	0.000555598	1.940507940 Hartree
68	RY(4)O3	406	0.000362932	1.897158548 Hartree
69	RY(5)O3	407	0.000122757	2.130147395 Hartree
70	RY(6)O3	408	0.000066780	2.195397801 Hartree
71	RY(7)O3	409	0.000030293	2.170949054 Hartree
72	RY(8)O3	410	0.000021478	2.458642696 Hartree
73	RY(9)O3	411	0.000009834	2.063309375 Hartree
74	RY(10)O3	412	0.000002320	2.891896714 Hartree
75	RY(1)C4	413	0.003923196	1.110446275 Hartree
76	RY(2)C4	414	0.003241332	0.790292940 Hartree
77	RY(3)C4	415	0.001393915	1.890669424 Hartree
78	RY(4)C4	416	0.000786386	1.295162878 Hartree
79	RY(5)C4	417	0.000451012	1.708705364 Hartree
80	RY(6)C4	418	0.000235180	1.990164435 Hartree
81	RY(7)C4	419	0.000113893	1.689201129 Hartree
82	RY(8)C4	420	0.000094573	2.055536821 Hartree
83	RY(9)C4	421	0.000008933	2.449318395 Hartree
84	RY(10)C4	422	0.000005233	3.303718645 Hartree
85	RY(1)C5	423	0.003437807	1.085811741 Hartree
86	RY(2)C5	424	0.001138300	0.994786696 Hartree
87	RY(3)C5	425	0.000841415	0.810105960 Hartree
88	RY(4)C5	426	0.000339182	1.733840004 Hartree
89	RY(5)C5	427	0.000176703	1.931054954 Hartree
90	RY(6)C5	428	0.000132815	1.984110319 Hartree
91	RY(7)C5	429	0.000080234	2.099094613 Hartree
92	RY(8)C5	430	0.000025928	1.956725598 Hartree
93	RY(9)C5	431	0.000011187	1.941187207 Hartree
94	RY(10)C5	432	0.000002995	3.744806411 Hartree
95	RY(1)C6	433	0.004789260	1.059295539 Hartree
96	RY(2)C6	434	0.001419896	0.975488075 Hartree
97	RY(3)C6	435	0.000765071	0.774751643 Hartree
98	RY(4)C6	436	0.000380781	1.760176311 Hartree
99	RY(5)C6	437	0.000170522	1.873449544 Hartree
100	RY(6)C6	438	0.000099063	2.270978504 Hartree
101	RY(7)C6	439	0.000070723	2.186391275 Hartree
102	RY(8)C6	440	0.000019904	1.889512508 Hartree
103	RY(9)C6	441	0.000005973	1.944606416 Hartree
104	RY(10)C6	442	0.000002779	3.601673677 Hartree
105	RY(1)H7	443	0.001016846	0.647515071 Hartree
106	RY(1)H8	444	0.002439508	0.670955993 Hartree
107	RY(1)H9	445	0.002150335	0.667232305 Hartree
108	RY(1)H10	446	0.001270350	0.649732179 Hartree
109	RY(1)H11	447	0.002914794	0.659282366 Hartree
110	RY(1)H12	448	0.000905799	0.618164876 Hartree
111	RY(1)F13	449	0.000789780	1.796046670 Hartree
112	RY(2)F13	450	0.000576383	1.922094173 Hartree
113	RY(3)F13	451	0.000263691	1.661179049 Hartree
114	RY(4)F13	452	0.000033144	2.275494719 Hartree
115	RY(5)F13	453	0.000013369	1.945158147 Hartree
116	RY(6)F13	454	0.000006464	2.728074886 Hartree
117	RY(7)F13	455	0.000003557	2.253882830 Hartree
118	RY(8)F13	456	0.000002309	2.775460361 Hartree
119	RY(9)F13	457	0.000002513	1.629317406 Hartree
120	RY(10)F13	458	0.000001255	2.152808786 Hartree
121	RY(1)H14	459	0.001520170	0.590806704 Hartree
122	RY(1)H15	460	0.001850200	0.666350716 Hartree
123	RY(1)H16	461	0.001498639	0.651182795 Hartree

Quote