WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H9BrO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2804.7654624 Hartree
Dipole Moment	2.3231 Debye
Server	batch (390275)
CPU time	70.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	15.4277327	0.51461376990
b	0.5345408	0.01783036183
c	0.5233973	0.01745865468

Atom	Symbol	Charge
1	C	-0.289001
2	C	-0.264015
3	C	-0.271426
4	C	-0.026352
5	O	-0.618212
6	H	0.393297
7	H	0.120701
8	H	0.120701
9	H	0.150887
10	H	0.150887
11	H	0.156416
12	H	0.156416
13	Br	-0.156547
14	H	0.188124
15	H	0.188124

Display Range		- / 123
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.89093 Hartree
2	-	2	-61.85355 Hartree
3	-	2	-56.37427 Hartree
4	-	2	-56.37059 Hartree
5	-	2	-56.37051 Hartree
6	-	2	-19.14679 Hartree
7	-	2	-10.24278 Hartree
8	-	2	-10.23742 Hartree
9	-	2	-10.20051 Hartree
10	-	2	-10.19175 Hartree
11	-	2	-8.56521 Hartree
12	-	2	-6.51894 Hartree
13	-	2	-6.50647 Hartree
14	-	2	-6.50633 Hartree
15	-	2	-2.63460 Hartree
16	-	2	-2.63115 Hartree
17	-	2	-2.63103 Hartree
18	-	2	-2.62108 Hartree
19	-	2	-2.62108 Hartree
20	-	2	-1.01896 Hartree
21	-	2	-0.82391 Hartree
22	-	2	-0.77075 Hartree
23	-	2	-0.70188 Hartree
24	-	2	-0.62250 Hartree
25	-	2	-0.59528 Hartree
26	-	2	-0.51405 Hartree
27	-	2	-0.49711 Hartree
28	-	2	-0.45699 Hartree
29	-	2	-0.43154 Hartree
30	-	2	-0.40907 Hartree
31	-	2	-0.39125 Hartree
32	-	2	-0.37594 Hartree
33	-	2	-0.34562 Hartree
34	-	2	-0.34553 Hartree
35	-	2	-0.32993 Hartree
36	-	2	-0.27147 Hartree
37	-	2	-0.26860 Hartree
38	-	2	-0.26792 Hartree
39	-	0	0.00378 Hartree
40	-	0	0.06973 Hartree
41	-	0	0.08758 Hartree
42	-	0	0.11490 Hartree
43	-	0	0.11571 Hartree
44	-	0	0.14384 Hartree
45	-	0	0.16345 Hartree
46	-	0	0.17012 Hartree
47	-	0	0.18524 Hartree
48	-	0	0.18857 Hartree
49	-	0	0.19635 Hartree
50	-	0	0.22378 Hartree
51	-	0	0.24732 Hartree
52	-	0	0.25837 Hartree
53	-	0	0.30376 Hartree
54	-	0	0.44026 Hartree
55	-	0	0.45124 Hartree
56	-	0	0.45218 Hartree
57	-	0	0.47176 Hartree
58	-	0	0.48401 Hartree
59	-	0	0.49926 Hartree
60	-	0	0.51982 Hartree
61	-	0	0.52638 Hartree
62	-	0	0.55606 Hartree
63	-	0	0.55803 Hartree
64	-	0	0.58776 Hartree
65	-	0	0.62296 Hartree
66	-	0	0.62325 Hartree
67	-	0	0.67146 Hartree
68	-	0	0.69569 Hartree
69	-	0	0.75496 Hartree
70	-	0	0.76497 Hartree
71	-	0	0.78934 Hartree
72	-	0	0.80925 Hartree
73	-	0	0.81867 Hartree
74	-	0	0.82887 Hartree
75	-	0	0.88097 Hartree
76	-	0	0.88650 Hartree
77	-	0	0.90567 Hartree
78	-	0	0.90705 Hartree
79	-	0	0.93225 Hartree
80	-	0	0.94342 Hartree
81	-	0	0.96122 Hartree
82	-	0	0.99250 Hartree
83	-	0	0.99482 Hartree
84	-	0	1.07345 Hartree
85	-	0	1.18178 Hartree
86	-	0	1.22332 Hartree
87	-	0	1.32910 Hartree
88	-	0	1.40541 Hartree
89	-	0	1.44876 Hartree
90	-	0	1.45543 Hartree
91	-	0	1.54909 Hartree
92	-	0	1.55054 Hartree
93	-	0	1.58383 Hartree
94	-	0	1.73054 Hartree
95	-	0	1.73784 Hartree
96	-	0	1.77026 Hartree
97	-	0	1.87314 Hartree
98	-	0	1.89523 Hartree
99	-	0	1.90380 Hartree
100	-	0	1.92845 Hartree
101	-	0	1.98376 Hartree
102	-	0	1.99906 Hartree
103	-	0	2.01836 Hartree
104	-	0	2.07101 Hartree
105	-	0	2.17223 Hartree
106	-	0	2.19349 Hartree
107	-	0	2.25625 Hartree
108	-	0	2.31238 Hartree
109	-	0	2.38657 Hartree
110	-	0	2.43616 Hartree
111	-	0	2.43787 Hartree
112	-	0	2.46960 Hartree
113	-	0	2.57623 Hartree
114	-	0	2.62214 Hartree
115	-	0	2.77920 Hartree
116	-	0	2.88022 Hartree
117	-	0	3.75655 Hartree
118	-	0	4.11274 Hartree
119	-	0	4.23492 Hartree
120	-	0	4.35588 Hartree
121	-	0	4.51324 Hartree
122	-	0	8.62372 Hartree
123	-	0	72.83627 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.47624
2	C	-0.48586
3	C	-0.48506
4	C	-0.08839
5	O	-0.75441
6	H	0.47405
7	H	0.19391
8	H	0.19391
9	H	0.24017
10	H	0.24017
11	H	0.24465
12	H	0.24465
13	Br	-0.04871
14	H	0.25358
15	H	0.25358

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994334	-10.242735747 Hartree
2	C1 Val(2s)	1.130658766	-0.259299865 Hartree
3	C1 Ryd(3s)	0.000798184	1.226716287 Hartree
4	C1 Ryd(4s)	0.000024796	4.188619671 Hartree
5	C1 Val(2p)	1.047405860	-0.134418647 Hartree
6	C1 Ryd(3p)	0.002503193	0.668771636 Hartree
7	C1 Val(2p)	1.009647093	-0.110330847 Hartree
8	C1 Ryd(3p)	0.002990728	0.613191565 Hartree
9	C1 Val(2p)	1.274065219	-0.118840141 Hartree
10	C1 Ryd(3p)	0.002325982	0.699493632 Hartree
11	C1 Ryd(3d)	0.001429667	1.982187215 Hartree
12	C1 Ryd(3d)	0.001736696	2.096608797 Hartree
13	C1 Ryd(3d)	0.000622995	1.836378493 Hartree
14	C1 Ryd(3d)	0.000833832	1.971932606 Hartree
15	C1 Ryd(3d)	0.001200995	1.999549149 Hartree
16	C2 Cor(1s)	1.999994320	-10.200468701 Hartree
17	C2 Val(2s)	1.046141992	-0.179853552 Hartree
18	C2 Ryd(3s)	0.001040790	1.376915447 Hartree
19	C2 Ryd(4s)	0.000045642	4.296344660 Hartree
20	C2 Val(2p)	1.143912485	-0.077397948 Hartree
21	C2 Ryd(3p)	0.001643522	0.618657348 Hartree
22	C2 Val(2p)	1.026724817	-0.066649040 Hartree
23	C2 Ryd(3p)	0.002157663	0.676464250 Hartree
24	C2 Val(2p)	1.256253342	-0.096896744 Hartree
25	C2 Ryd(3p)	0.003762775	0.825573819 Hartree
26	C2 Ryd(3d)	0.000771166	2.185243048 Hartree
27	C2 Ryd(3d)	0.001655509	2.162667688 Hartree
28	C2 Ryd(3d)	0.000229920	1.872540863 Hartree
29	C2 Ryd(3d)	0.000654543	2.041487097 Hartree
30	C2 Ryd(3d)	0.000871521	2.101785194 Hartree
31	C3 Cor(1s)	1.999994383	-10.191714121 Hartree
32	C3 Val(2s)	1.051931004	-0.174956012 Hartree
33	C3 Ryd(3s)	0.001028834	1.374867384 Hartree
34	C3 Ryd(4s)	0.000043589	4.311516350 Hartree
35	C3 Val(2p)	1.133819872	-0.068353919 Hartree
36	C3 Ryd(3p)	0.002042144	0.647913845 Hartree
37	C3 Val(2p)	1.035620875	-0.058021249 Hartree
38	C3 Ryd(3p)	0.002746517	0.708464343 Hartree
39	C3 Val(2p)	1.250779172	-0.089858388 Hartree
40	C3 Ryd(3p)	0.003019262	0.822178744 Hartree
41	C3 Ryd(3d)	0.000668003	2.186303138 Hartree
42	C3 Ryd(3d)	0.001635595	2.171638713 Hartree
43	C3 Ryd(3d)	0.000292262	1.883706992 Hartree
44	C3 Ryd(3d)	0.000627304	2.061733914 Hartree
45	C3 Ryd(3d)	0.000814330	2.109100091 Hartree
46	C4 Cor(1s)	1.999994558	-10.237385377 Hartree
47	C4 Val(2s)	1.024965046	-0.184283022 Hartree
48	C4 Ryd(3s)	0.002719923	1.248580624 Hartree
49	C4 Ryd(4s)	0.000063055	4.277318959 Hartree
50	C4 Val(2p)	0.907664443	-0.053493160 Hartree
51	C4 Ryd(3p)	0.003244585	0.642565341 Hartree
52	C4 Val(2p)	0.928585257	-0.056992975 Hartree
53	C4 Ryd(3p)	0.000916864	0.595807309 Hartree
54	C4 Val(2p)	1.211650203	-0.088253184 Hartree
55	C4 Ryd(3p)	0.001691629	0.756435411 Hartree
56	C4 Ryd(3d)	0.001399727	2.178588058 Hartree
57	C4 Ryd(3d)	0.002557018	2.158251232 Hartree
58	C4 Ryd(3d)	0.000699819	1.881968992 Hartree
59	C4 Ryd(3d)	0.001268899	2.131481307 Hartree
60	C4 Ryd(3d)	0.000972419	2.121983709 Hartree
61	O5 Cor(1s)	1.999997666	-19.146752105 Hartree
62	O5 Val(2s)	1.693618477	-0.725681221 Hartree
63	O5 Ryd(3s)	0.001247928	1.623422977 Hartree
64	O5 Ryd(4s)	0.000030886	3.627553490 Hartree
65	O5 Val(2p)	1.636575072	-0.284417613 Hartree
66	O5 Ryd(3p)	0.000989191	1.073632284 Hartree
67	O5 Val(2p)	1.449158316	-0.262013052 Hartree
68	O5 Ryd(3p)	0.001789231	1.245306433 Hartree
69	O5 Val(2p)	1.960672374	-0.287992941 Hartree
70	O5 Ryd(3p)	0.001979015	1.027644791 Hartree
71	O5 Ryd(3d)	0.002396437	2.328785817 Hartree
72	O5 Ryd(3d)	0.001870661	1.937816938 Hartree
73	O5 Ryd(3d)	0.000219015	1.823365190 Hartree
74	O5 Ryd(3d)	0.002037743	2.135721850 Hartree
75	O5 Ryd(3d)	0.001832967	2.134518866 Hartree
76	H6 Val(1s)	0.524393689	0.144712248 Hartree
77	H6 Ryd(2s)	0.001555321	0.639758499 Hartree
78	H7 Val(1s)	0.804069226	0.073147682 Hartree
79	H7 Ryd(2s)	0.002023836	0.648316154 Hartree
80	H8 Val(1s)	0.804069226	0.073147682 Hartree
81	H8 Ryd(2s)	0.002023836	0.648316154 Hartree
82	H9 Val(1s)	0.757713444	0.098877697 Hartree
83	H9 Ryd(2s)	0.002112521	0.666772815 Hartree
84	H10 Val(1s)	0.757713444	0.098877697 Hartree
85	H10 Ryd(2s)	0.002112521	0.666772815 Hartree
86	H11 Val(1s)	0.753315988	0.096503560 Hartree
87	H11 Ryd(2s)	0.002030358	0.661510957 Hartree
88	H12 Val(1s)	0.753315988	0.096503560 Hartree
89	H12 Ryd(2s)	0.002030358	0.661510957 Hartree
90	Br13 Cor(2s)	1.999999934	-51.048458524 Hartree
91	Br13 Cor(1s)	2.000000000	-475.136155535 Hartree
92	Br13 Cor(3s)	1.999927177	-27.088698521 Hartree
93	Br13 Val(4s)	1.892543499	-0.709233268 Hartree
94	Br13 Ryd(5s)	0.002176786	0.460710530 Hartree
95	Br13 Ryd(6s)	0.000015421	2.108349176 Hartree
96	Br13 Ryd(7s)	0.000001111	42.356903100 Hartree
97	Br13 Ryd(8s)	0.000000149	38.478237423 Hartree
98	Br13 Cor(2p)	1.999999855	-23.725508965 Hartree
99	Br13 Cor(3p)	1.999991457	-39.160674248 Hartree
100	Br13 Val(4p)	1.509784106	-0.242170301 Hartree
101	Br13 Ryd(5p)	0.002011739	0.552558224 Hartree
102	Br13 Cor(2p)	1.999999883	-23.723650857 Hartree
103	Br13 Cor(3p)	1.999987289	-39.159815908 Hartree
104	Br13 Val(4p)	1.646633231	-0.250946544 Hartree
105	Br13 Ryd(5p)	0.001672141	0.596317589 Hartree
106	Br13 Cor(2p)	1.999999974	-23.719004733 Hartree
107	Br13 Cor(3p)	1.999997958	-39.157740526 Hartree
108	Br13 Val(4p)	1.986204840	-0.271695614 Hartree
109	Br13 Ryd(5p)	0.000895164	0.551351790 Hartree
110	Br13 Cor(3d)	1.999990995	-2.631267994 Hartree
111	Br13 Ryd(4d)	0.003275044	0.890814338 Hartree
112	Br13 Cor(3d)	1.999998404	-2.626927102 Hartree
113	Br13 Ryd(4d)	0.000826161	0.609654005 Hartree
114	Br13 Cor(3d)	1.999998140	-2.625195334 Hartree
115	Br13 Ryd(4d)	0.000424333	0.580012622 Hartree
116	Br13 Cor(3d)	1.999996350	-2.631159293 Hartree
117	Br13 Ryd(4d)	0.001213746	0.655588366 Hartree
118	Br13 Cor(3d)	1.999996024	-2.624399405 Hartree
119	Br13 Ryd(4d)	0.001148444	0.632246338 Hartree
120	H14 Val(1s)	0.744786099	0.097527721 Hartree
121	H14 Ryd(2s)	0.001634389	0.617789420 Hartree
122	H15 Val(1s)	0.744786099	0.097527721 Hartree
123	H15 Ryd(2s)	0.001634389	0.617789420 Hartree

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994334	-10.242735747 Hartree
2	CR(1)C2 s(100.00%)	1.999994320	-10.200468701 Hartree
3	CR(1)C3 s(100.00%)	1.999994383	-10.191714121 Hartree
4	CR(1)C4 s(100.00%)	1.999994558	-10.237385377 Hartree
5	CR(1)O5 s(100.00%)	1.999997666	-19.146752105 Hartree
6	CR(1)Br13 s(100.00%)	1.999999934	-51.048458524 Hartree
7	CR(2)Br13 s(100.00%)	2.000000000	-475.136155535 Hartree
8	CR(3)Br13 s(100.00%)	1.999927177	-27.088698521 Hartree
9	CR(4)Br13 s(0.00%)p1.00(100.00%)	1.999999855	-23.725508965 Hartree
10	CR(5)Br13 s(0.00%)p1.00(100.00%)	1.999991457	-39.160674248 Hartree
11	CR(6)Br13 s(0.00%)p1.00(100.00%)	1.999999883	-23.723650857 Hartree
12	CR(7)Br13 s(0.00%)p1.00(100.00%)	1.999987289	-39.159815908 Hartree
13	CR(8)Br13 s(0.00%)p1.00(100.00%)	1.999999974	-23.719004733 Hartree
14	CR(9)Br13 s(0.00%)p1.00(100.00%)	1.999997958	-39.157740526 Hartree
15	CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999990995	-2.631267994 Hartree
16	CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998404	-2.626927102 Hartree
17	CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998140	-2.625195334 Hartree
18	CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996350	-2.631159293 Hartree
19	CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996024	-2.624399405 Hartree
20	LP(1)O5 s(50.92%)p0.96(49.02%)d0.00(0.07%)	1.982317079	-0.518289288 Hartree
21	LP(2)O5 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.963015907	-0.289911038 Hartree
22	LP(1)Br13 s(88.50%)p0.13(11.50%)d0.00(0.00%)	1.997347198	-0.681867292 Hartree
23	LP(2)Br13 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.987006457	-0.271743332 Hartree
24	LP(3)Br13 s(0.14%)p99.99(99.84%)d0.15(0.02%)	1.981062730	-0.271719213 Hartree
25	BD(1)C1(C2) 1s(32.06%)p2.12(67.88%)d0.00(0.06%)	1.016080254	-0.099672091 Hartree
26	BD(1)C2(C1) 2s(26.85%)p2.72(73.10%)d0.00(0.06%)	0.989588549	-0.079444520 Hartree
27	BD(1)C1(Br13) 1s(14.93%)p5.69(84.92%)d0.01(0.15%)	0.930565941	-0.201558060 Hartree
28	BD(1)Br13(C1) 13s(11.50%)p7.66(88.09%)d0.04(0.41%)	1.080342071	-0.238015567 Hartree
29	BD(1)C1(H14) 1s(26.52%)p2.77(73.38%)d0.00(0.10%)	1.260319866	-0.152365283 Hartree
30	BD(1)H14(C1) 14s(100.00%)	0.744775621	0.099767483 Hartree
31	BD(1)C1(H15) 1s(26.52%)p2.77(73.38%)d0.00(0.10%)	1.260319866	-0.152365283 Hartree
32	BD(1)H15(C1) 15s(100.00%)	0.744775621	0.099767483 Hartree
33	BD(1)C2(C3) 2s(27.42%)p2.64(72.53%)d0.00(0.05%)	1.002495670	-0.074817913 Hartree
34	BD(1)C3(C2) 3s(27.17%)p2.68(72.78%)d0.00(0.05%)	0.984268736	-0.065629674 Hartree
35	BD(1)C2(H11) 2s(22.89%)p3.37(77.03%)d0.00(0.09%)	1.242704673	-0.124031430 Hartree
36	BD(1)H11(C2) 11s(100.00%)	0.753307134	0.098518424 Hartree
37	BD(1)C2(H12) 2s(22.89%)p3.37(77.03%)d0.00(0.09%)	1.242704673	-0.124031430 Hartree
38	BD(1)H12(C2) 12s(100.00%)	0.753307134	0.098518424 Hartree
39	BD(1)C3(C4) 3s(26.98%)p2.70(72.96%)d0.00(0.05%)	1.016508732	-0.073217719 Hartree
40	BD(1)C4(C3) 4s(29.04%)p2.44(70.90%)d0.00(0.06%)	0.983361730	-0.066631338 Hartree
41	BD(1)C3(H9) 3s(22.94%)p3.35(76.97%)d0.00(0.08%)	1.237830275	-0.117210070 Hartree
42	BD(1)H9(C3) 9s(100.00%)	0.757704018	0.100945118 Hartree
43	BD(1)C3(H10) 3s(22.94%)p3.35(76.97%)d0.00(0.08%)	1.237830275	-0.117210070 Hartree
44	BD(1)H10(C3) 10s(100.00%)	0.757704018	0.100945118 Hartree
45	BD(1)C4(O5) 4s(20.68%)p3.83(79.13%)d0.01(0.18%)	0.670130108	-0.038720610 Hartree
46	BD(1)O5(C4) 5s(29.55%)p2.38(70.31%)d0.00(0.14%)	1.336072361	-0.378429716 Hartree
47	BD(1)C4(H7) 4s(25.21%)p2.96(74.69%)d0.00(0.10%)	1.213335360	-0.125906252 Hartree
48	BD(1)H7(C4) 7s(100.00%)	0.804042387	0.076424628 Hartree
49	BD(1)C4(H8) 4s(25.21%)p2.96(74.69%)d0.00(0.10%)	1.213335360	-0.125906252 Hartree
50	BD(1)H8(C4) 8s(100.00%)	0.804042387	0.076424628 Hartree
51	BD(1)O5(H6) 5s(19.52%)p4.11(80.28%)d0.01(0.20%)	1.469838066	-0.373995111 Hartree
52	BD(1)H6(O5) 6s(100.00%)	0.524389774	0.146556375 Hartree
53	RY(1)C1 s(1.08%)p75.51(81.74%)d15.87(17.18%)	0.003230443	0.863600884 Hartree
54	RY(2)C1 s(0.00%)p1.00(85.18%)d0.17(14.82%)	0.002692446	0.814583142 Hartree
55	RY(3)C1 s(0.93%)p93.66(87.26%)d12.68(11.81%)	0.002023782	0.836663680 Hartree
56	RY(4)C1 s(0.00%)p1.00(1.26%)d78.35(98.74%)	0.000499681	2.129128201 Hartree
57	RY(5)C1 s(65.02%)p0.15(9.43%)d0.39(25.55%)	0.000358908	1.427548498 Hartree
58	RY(6)C1 s(32.53%)p0.24(7.79%)d1.83(59.68%)	0.000093273	1.744706099 Hartree
59	RY(7)C1 s(6.44%)p1.72(11.08%)d12.80(82.47%)	0.000038917	1.860260921 Hartree
60	RY(8)C1 s(0.00%)p1.00(13.69%)d6.31(86.31%)	0.000016473	1.682830740 Hartree
61	RY(9)C1 s(81.66%)p0.01(0.73%)d0.22(17.60%)	0.000003522	3.637179509 Hartree
62	RY(10)C1 s(12.29%)p0.19(2.28%)d6.95(85.44%)	0.000000631	2.270018594 Hartree
63	RY(1)C2 s(0.00%)p1.00(90.91%)d0.10(9.09%)	0.003695411	1.029652883 Hartree
64	RY(2)C2 s(2.89%)p32.50(93.98%)d1.08(3.13%)	0.002145722	0.759380227 Hartree
65	RY(3)C2 s(14.68%)p5.19(76.16%)d0.62(9.16%)	0.001684869	0.878879385 Hartree
66	RY(4)C2 s(43.32%)p0.39(16.68%)d0.92(40.00%)	0.000439712	1.557768497 Hartree
67	RY(5)C2 s(27.35%)p0.04(1.16%)d2.61(71.49%)	0.000176543	2.364598986 Hartree
68	RY(6)C2 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000165371	1.863239622 Hartree
69	RY(7)C2 s(21.64%)p0.49(10.67%)d3.13(67.70%)	0.000035728	1.884852595 Hartree
70	RY(8)C2 s(0.00%)p1.00(8.88%)d10.26(91.12%)	0.000018113	1.963394698 Hartree
71	RY(9)C2 s(79.79%)p0.01(1.18%)d0.24(19.04%)	0.000008771	3.641311064 Hartree
72	RY(10)C2 s(10.30%)p0.04(0.38%)d8.68(89.32%)	0.000001882	2.196129465 Hartree
73	RY(1)C3 s(0.00%)p1.00(88.33%)d0.13(11.67%)	0.003015438	1.069416334 Hartree
74	RY(2)C3 s(0.15%)p99.99(98.09%)d11.76(1.76%)	0.002893137	0.749127385 Hartree
75	RY(3)C3 s(14.90%)p5.00(74.48%)d0.71(10.62%)	0.001955728	0.938372635 Hartree
76	RY(4)C3 s(76.91%)p0.13(10.36%)d0.17(12.74%)	0.000352650	1.473219198 Hartree
77	RY(5)C3 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000194054	1.865454846 Hartree
78	RY(6)C3 s(12.78%)p0.59(7.51%)d6.23(79.70%)	0.000135943	2.288082726 Hartree
79	RY(7)C3 s(21.51%)p0.22(4.81%)d3.43(73.68%)	0.000043723	2.302959156 Hartree
80	RY(8)C3 s(0.00%)p1.00(11.67%)d7.57(88.33%)	0.000031682	1.938200708 Hartree
81	RY(9)C3 s(46.30%)p0.09(4.00%)d1.07(49.70%)	0.000006769	2.999819028 Hartree
82	RY(10)C3 s(27.42%)p0.03(0.95%)d2.61(71.63%)	0.000001620	2.634849461 Hartree
83	RY(1)C4 s(17.95%)p4.01(72.01%)d0.56(10.04%)	0.002677848	0.900776872 Hartree
84	RY(2)C4 s(0.00%)p1.00(57.00%)d0.75(43.00%)	0.001776774	1.185839952 Hartree
85	RY(3)C4 s(25.02%)p1.39(34.66%)d1.61(40.33%)	0.001609811	1.410432683 Hartree
86	RY(4)C4 s(0.00%)p1.00(24.62%)d3.06(75.38%)	0.001512828	1.892611345 Hartree
87	RY(5)C4 s(10.66%)p0.17(1.77%)d8.22(87.57%)	0.000408373	2.173706391 Hartree
88	RY(6)C4 s(48.08%)p0.83(40.12%)d0.25(11.80%)	0.000148227	1.374548871 Hartree
89	RY(7)C4 s(10.32%)p4.51(46.52%)d4.18(43.16%)	0.000092160	1.397337226 Hartree
90	RY(8)C4 s(0.00%)p1.00(18.52%)d4.40(81.48%)	0.000009107	1.713026523 Hartree
91	RY(9)C4 s(87.61%)p0.06(4.92%)d0.09(7.47%)	0.000001095	3.865789882 Hartree
92	RY(10)C4 s(0.22%)p2.02(0.45%)d99.99(99.33%)	0.000000106	2.053053307 Hartree
93	RY(1)O5 s(0.00%)p1.00(96.19%)d0.04(3.81%)	0.001713774	1.018341340 Hartree
94	RY(2)O5 s(15.84%)p4.48(70.88%)d0.84(13.28%)	0.001337026	1.245330091 Hartree
95	RY(3)O5 s(63.75%)p0.52(33.03%)d0.05(3.23%)	0.000102205	1.829975480 Hartree
96	RY(4)O5 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000010587	1.775519950 Hartree
97	RY(5)O5 s(68.59%)p0.03(2.22%)d0.43(29.19%)	0.000004608	3.227537663 Hartree
98	RY(6)O5 s(13.04%)p5.54(72.32%)d1.12(14.63%)	0.000001647	1.342233353 Hartree
99	RY(7)O5 s(11.56%)p0.46(5.33%)d7.19(83.11%)	0.000002371	2.275501094 Hartree
100	RY(8)O5 s(0.00%)p1.00(3.87%)d24.81(96.13%)	0.000000796	1.996883725 Hartree
101	RY(9)O5 s(9.66%)p0.89(8.59%)d8.46(81.75%)	0.000000629	2.071409747 Hartree
102	RY(10)O5 s(17.57%)p0.46(8.02%)d4.23(74.41%)	0.000000256	2.175556518 Hartree
103	RY(1)H6 s(100.00%)	0.001559236	0.637914372 Hartree
104	RY(1)H7 s(100.00%)	0.002050676	0.645039207 Hartree
105	RY(1)H8 s(100.00%)	0.002050676	0.645039207 Hartree
106	RY(1)H9 s(100.00%)	0.002121946	0.664705394 Hartree
107	RY(1)H10 s(100.00%)	0.002121946	0.664705394 Hartree
108	RY(1)H11 s(100.00%)	0.002039212	0.659496093 Hartree
109	RY(1)H12 s(100.00%)	0.002039212	0.659496093 Hartree
110	RY(1)Br13 s(1.76%)p21.70(38.11%)d34.25(60.14%)	0.001287004	0.533564978 Hartree
111	RY(2)Br13 s(0.00%)p1.00(38.34%)d1.61(61.66%)	0.001283806	0.549276934 Hartree
112	RY(3)Br13 s(21.31%)p2.60(55.37%)d1.09(23.33%)	0.000361832	0.530475751 Hartree
113	RY(4)Br13 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000057067	0.510006230 Hartree
114	RY(5)Br13 s(25.59%)p1.18(30.20%)d1.73(44.21%)	0.000040620	0.638603399 Hartree
115	RY(6)Br13 s(30.51%)p0.41(12.53%)d1.87(56.95%)	0.000020136	2.311925067 Hartree
116	RY(7)Br13 s(87.57%)p0.03(3.06%)d0.11(9.37%)	0.000007112	2.734388986 Hartree
117	RY(8)Br13 s(0.00%)p1.00(61.67%)d0.62(38.33%)	0.000003168	0.681782971 Hartree
118	RY(9)Br13 s(1.89%)p17.60(33.21%)d34.39(64.90%)	0.000003571	0.751187030 Hartree
119	RY(10)Br13 s(33.39%)p0.84(28.04%)d1.16(38.57%)	0.000002533	1.913834260 Hartree
120	RY(11)Br13 s(98.23%)p0.00(0.03%)d0.02(1.74%)	0.000000513	28.648297553 Hartree
121	RY(12)Br13 s(99.61%)p0.00(0.02%)d0.00(0.37%)	0.000000097	48.658700020 Hartree
122	RY(1)H14 s(100.00%)	0.001644866	0.615549658 Hartree
123	RY(1)H15 s(100.00%)	0.001644866	0.615549658 Hartree

Display Range		- / 123
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	279	1.999994334	-10.242735747 Hartree
2	CR(1)C2	280	1.999994320	-10.200468701 Hartree
3	CR(1)C3	281	1.999994383	-10.191714121 Hartree
4	CR(1)C4	282	1.999994558	-10.237385377 Hartree
5	CR(1)O5	283	1.999997666	-19.146752105 Hartree
6	CR(1)Br13	284	1.999999934	-51.048458524 Hartree
7	CR(2)Br13	285	2.000000000	-475.136155535 Hartree
8	CR(3)Br13	286	1.999927177	-27.088698521 Hartree
9	CR(4)Br13	287	1.999999855	-23.725508965 Hartree
10	CR(5)Br13	288	1.999991457	-39.160674248 Hartree
11	CR(6)Br13	289	1.999999883	-23.723650857 Hartree
12	CR(7)Br13	290	1.999987289	-39.159815908 Hartree
13	CR(8)Br13	291	1.999999974	-23.719004733 Hartree
14	CR(9)Br13	292	1.999997958	-39.157740526 Hartree
15	CR(10)Br13	293	1.999990995	-2.631267994 Hartree
16	CR(11)Br13	294	1.999998404	-2.626927102 Hartree
17	CR(12)Br13	295	1.999998140	-2.625195334 Hartree
18	CR(13)Br13	296	1.999996350	-2.631159293 Hartree
19	CR(14)Br13	297	1.999996024	-2.624399405 Hartree
20	LP(1)O5	298	1.982317079	-0.518289288 Hartree
21	LP(2)O5	299	1.963015907	-0.289911038 Hartree
22	LP(1)Br13	300	1.997347198	-0.681867292 Hartree
23	LP(2)Br13	301	1.987006457	-0.271743332 Hartree
24	LP(3)Br13	302	1.981062730	-0.271719213 Hartree
25	BD(1)C1-C2	303, 304	1.990420237	-0.553034616 Hartree
26	BD(1)C1-Br13	305, 306	1.990181579	-0.497836389 Hartree
27	BD(1)C1-H14	307, 308	1.990421768	-0.506391894 Hartree
28	BD(1)C1-H15	309, 310	1.990421768	-0.506391894 Hartree
29	BD(1)C2-C3	311, 312	1.972406345	-0.519825900 Hartree
30	BD(1)C2-H11	313, 314	1.981252168	-0.470762129 Hartree
31	BD(1)C2-H12	315, 316	1.981252168	-0.470762129 Hartree
32	BD(1)C3-C4	317, 318	1.983134921	-0.530344194 Hartree
33	BD(1)C3-H9	319, 320	1.980648743	-0.464755048 Hartree
34	BD(1)C3-H10	321, 322	1.980648743	-0.464755048 Hartree
35	BD(1)C4-O5	323, 324	1.995200423	-0.716238433 Hartree
36	BD(1)C4-H7	325, 326	1.989519289	-0.484142084 Hartree
37	BD(1)C4-H8	327, 328	1.989519289	-0.484142084 Hartree
38	BD(1)O5-H6	329, 330	1.989233776	-0.659953540 Hartree
39	BD*(1)C1-C2		0.015248566	0.373918006 Hartree
40	BD*(1)C1-Br13		0.020726434	0.058262762 Hartree
41	BD*(1)C1-H14		0.014673720	0.453794094 Hartree
42	BD*(1)C1-H15		0.014673720	0.453794094 Hartree
43	BD*(1)C2-C3		0.014358060	0.379378313 Hartree
44	BD*(1)C2-H11		0.014759639	0.445249123 Hartree
45	BD*(1)C2-H12		0.014759639	0.445249123 Hartree
46	BD*(1)C3-C4		0.016735540	0.390495137 Hartree
47	BD*(1)C3-H9		0.014885550	0.448490096 Hartree
48	BD*(1)C3-H10		0.014885550	0.448490096 Hartree
49	BD*(1)C4-O5		0.011002045	0.299088107 Hartree
50	BD*(1)C4-H7		0.027858458	0.434660460 Hartree
51	BD*(1)C4-H8		0.027858458	0.434660460 Hartree
52	BD*(1)O5-H6		0.004994064	0.432514804 Hartree
53	RY(1)C1	331	0.003230443	0.863600884 Hartree
54	RY(2)C1	332	0.002692446	0.814583142 Hartree
55	RY(3)C1	333	0.002023782	0.836663680 Hartree
56	RY(4)C1	334	0.000499681	2.129128201 Hartree
57	RY(5)C1	335	0.000358908	1.427548498 Hartree
58	RY(6)C1	336	0.000093273	1.744706099 Hartree
59	RY(7)C1	337	0.000038917	1.860260921 Hartree
60	RY(8)C1	338	0.000016473	1.682830740 Hartree
61	RY(9)C1	339	0.000003522	3.637179509 Hartree
62	RY(10)C1	340	0.000000631	2.270018594 Hartree
63	RY(1)C2	341	0.003695411	1.029652883 Hartree
64	RY(2)C2	342	0.002145722	0.759380227 Hartree
65	RY(3)C2	343	0.001684869	0.878879385 Hartree
66	RY(4)C2	344	0.000439712	1.557768497 Hartree
67	RY(5)C2	345	0.000176543	2.364598986 Hartree
68	RY(6)C2	346	0.000165371	1.863239622 Hartree
69	RY(7)C2	347	0.000035728	1.884852595 Hartree
70	RY(8)C2	348	0.000018113	1.963394698 Hartree
71	RY(9)C2	349	0.000008771	3.641311064 Hartree
72	RY(10)C2	350	0.000001882	2.196129465 Hartree
73	RY(1)C3	351	0.003015438	1.069416334 Hartree
74	RY(2)C3	352	0.002893137	0.749127385 Hartree
75	RY(3)C3	353	0.001955728	0.938372635 Hartree
76	RY(4)C3	354	0.000352650	1.473219198 Hartree
77	RY(5)C3	355	0.000194054	1.865454846 Hartree
78	RY(6)C3	356	0.000135943	2.288082726 Hartree
79	RY(7)C3	357	0.000043723	2.302959156 Hartree
80	RY(8)C3	358	0.000031682	1.938200708 Hartree
81	RY(9)C3	359	0.000006769	2.999819028 Hartree
82	RY(10)C3	360	0.000001620	2.634849461 Hartree
83	RY(1)C4	361	0.002677848	0.900776872 Hartree
84	RY(2)C4	362	0.001776774	1.185839952 Hartree
85	RY(3)C4	363	0.001609811	1.410432683 Hartree
86	RY(4)C4	364	0.001512828	1.892611345 Hartree
87	RY(5)C4	365	0.000408373	2.173706391 Hartree
88	RY(6)C4	366	0.000148227	1.374548871 Hartree
89	RY(7)C4	367	0.000092160	1.397337226 Hartree
90	RY(8)C4	368	0.000009107	1.713026523 Hartree
91	RY(9)C4	369	0.000001095	3.865789882 Hartree
92	RY(10)C4	370	0.000000106	2.053053307 Hartree
93	RY(1)O5	371	0.001713774	1.018341340 Hartree
94	RY(2)O5	372	0.001337026	1.245330091 Hartree
95	RY(3)O5	373	0.000102205	1.829975480 Hartree
96	RY(4)O5	374	0.000010587	1.775519950 Hartree
97	RY(5)O5	375	0.000004608	3.227537663 Hartree
98	RY(6)O5	376	0.000001647	1.342233353 Hartree
99	RY(7)O5	377	0.000002371	2.275501094 Hartree
100	RY(8)O5	378	0.000000796	1.996883725 Hartree
101	RY(9)O5	379	0.000000629	2.071409747 Hartree
102	RY(10)O5	380	0.000000256	2.175556518 Hartree
103	RY(1)H6	381	0.001559236	0.637914372 Hartree
104	RY(1)H7	382	0.002050676	0.645039207 Hartree
105	RY(1)H8	383	0.002050676	0.645039207 Hartree
106	RY(1)H9	384	0.002121946	0.664705394 Hartree
107	RY(1)H10	385	0.002121946	0.664705394 Hartree
108	RY(1)H11	386	0.002039212	0.659496093 Hartree
109	RY(1)H12	387	0.002039212	0.659496093 Hartree
110	RY(1)Br13	388	0.001287004	0.533564978 Hartree
111	RY(2)Br13	389	0.001283806	0.549276934 Hartree
112	RY(3)Br13	390	0.000361832	0.530475751 Hartree
113	RY(4)Br13	391	0.000057067	0.510006230 Hartree
114	RY(5)Br13	392	0.000040620	0.638603399 Hartree
115	RY(6)Br13	393	0.000020136	2.311925067 Hartree
116	RY(7)Br13	394	0.000007112	2.734388986 Hartree
117	RY(8)Br13	395	0.000003168	0.681782971 Hartree
118	RY(9)Br13	396	0.000003571	0.751187030 Hartree
119	RY(10)Br13	397	0.000002533	1.913834260 Hartree
120	RY(11)Br13	398	0.000000513	28.648297553 Hartree
121	RY(12)Br13	399	0.000000097	48.658700020 Hartree
122	RY(1)H14	400	0.001644866	0.615549658 Hartree
123	RY(1)H15	401	0.001644866	0.615549658 Hartree

IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ