WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Ace
Stoichiometry	C4H9Br
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2729.57041137 Hartree
Dipole Moment	3.0991 Debye
Server	batch (526532)
CPU time	182.5 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.89238 Hartree
2	-	2	-61.85461 Hartree
3	-	2	-56.37484 Hartree
4	-	2	-56.37150 Hartree
5	-	2	-56.37142 Hartree
6	-	2	-10.24788 Hartree
7	-	2	-10.19296 Hartree
8	-	2	-10.18644 Hartree
9	-	2	-10.17534 Hartree
10	-	2	-8.56553 Hartree
11	-	2	-6.51821 Hartree
12	-	2	-6.50711 Hartree
13	-	2	-6.50704 Hartree
14	-	2	-2.63402 Hartree
15	-	2	-2.63093 Hartree
16	-	2	-2.63088 Hartree
17	-	2	-2.62203 Hartree
18	-	2	-2.62203 Hartree
19	-	2	-0.82817 Hartree
20	-	2	-0.74673 Hartree
21	-	2	-0.72107 Hartree
22	-	2	-0.63826 Hartree
23	-	2	-0.57509 Hartree
24	-	2	-0.47096 Hartree
25	-	2	-0.44173 Hartree
26	-	2	-0.43533 Hartree
27	-	2	-0.41899 Hartree
28	-	2	-0.38145 Hartree
29	-	2	-0.35879 Hartree
30	-	2	-0.35070 Hartree
31	-	2	-0.34425 Hartree
32	-	2	-0.32744 Hartree
33	-	2	-0.27368 Hartree
34	-	2	-0.27231 Hartree
35	-	0	-0.00317 Hartree
36	-	0	0.09309 Hartree
37	-	0	0.12275 Hartree
38	-	0	0.12933 Hartree
39	-	0	0.15490 Hartree
40	-	0	0.16353 Hartree
41	-	0	0.17343 Hartree
42	-	0	0.17941 Hartree
43	-	0	0.18112 Hartree
44	-	0	0.19444 Hartree
45	-	0	0.22541 Hartree
46	-	0	0.23521 Hartree
47	-	0	0.24777 Hartree
48	-	0	0.30289 Hartree
49	-	0	0.42038 Hartree
50	-	0	0.43076 Hartree
51	-	0	0.45137 Hartree
52	-	0	0.46375 Hartree
53	-	0	0.47124 Hartree
54	-	0	0.50123 Hartree
55	-	0	0.51253 Hartree
56	-	0	0.51975 Hartree
57	-	0	0.55022 Hartree
58	-	0	0.56221 Hartree
59	-	0	0.61479 Hartree
60	-	0	0.62720 Hartree
61	-	0	0.64138 Hartree
62	-	0	0.70480 Hartree
63	-	0	0.72543 Hartree
64	-	0	0.73555 Hartree
65	-	0	0.79342 Hartree
66	-	0	0.81838 Hartree
67	-	0	0.86147 Hartree
68	-	0	0.87469 Hartree
69	-	0	0.89553 Hartree
70	-	0	0.90687 Hartree
71	-	0	0.91243 Hartree
72	-	0	0.92922 Hartree
73	-	0	0.93222 Hartree
74	-	0	0.94167 Hartree
75	-	0	0.97278 Hartree
76	-	0	0.98611 Hartree
77	-	0	1.03990 Hartree
78	-	0	1.10671 Hartree
79	-	0	1.37730 Hartree
80	-	0	1.41803 Hartree
81	-	0	1.45543 Hartree
82	-	0	1.52924 Hartree
83	-	0	1.57969 Hartree
84	-	0	1.61616 Hartree
85	-	0	1.68418 Hartree
86	-	0	1.82671 Hartree
87	-	0	1.86602 Hartree
88	-	0	1.90350 Hartree
89	-	0	1.92368 Hartree
90	-	0	1.97232 Hartree
91	-	0	2.00706 Hartree
92	-	0	2.06478 Hartree
93	-	0	2.13841 Hartree
94	-	0	2.20392 Hartree
95	-	0	2.25167 Hartree
96	-	0	2.29130 Hartree
97	-	0	2.35957 Hartree
98	-	0	2.38231 Hartree
99	-	0	2.39369 Hartree
100	-	0	2.54363 Hartree
101	-	0	2.67652 Hartree
102	-	0	2.72450 Hartree
103	-	0	4.11465 Hartree
104	-	0	4.23143 Hartree
105	-	0	4.35733 Hartree
106	-	0	4.50181 Hartree
107	-	0	8.64967 Hartree
108	-	0	73.33992 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70089
2	C	-0.23217
3	C	-0.48367
4	C	-0.68509
5	H	0.24090
6	H	0.23576
7	H	0.23109
8	H	0.25363
9	H	0.24638
10	Br	-0.11699
11	H	0.26622
12	H	0.25124
13	H	0.24398
14	H	0.24963

Natural Atomic Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994486	-10.186406048 Hartree
2	C1 Val(2s)	1.109419835	-0.195587544 Hartree
3	C1 Ryd(3s)	0.000488585	1.277119456 Hartree
4	C1 Ryd(4s)	0.000030361	4.231162054 Hartree
5	C1 Val(2p)	1.249718257	-0.091317813 Hartree
6	C1 Ryd(3p)	0.002263659	0.682405813 Hartree
7	C1 Val(2p)	1.084617761	-0.070527046 Hartree
8	C1 Ryd(3p)	0.001302260	0.560158784 Hartree
9	C1 Val(2p)	1.246716935	-0.089009834 Hartree
10	C1 Ryd(3p)	0.002020997	0.654676329 Hartree
11	C1 Ryd(3d)	0.001035497	2.073630991 Hartree
12	C1 Ryd(3d)	0.000809909	1.972360615 Hartree
13	C1 Ryd(3d)	0.000328032	1.908671510 Hartree
14	C1 Ryd(3d)	0.000735101	2.049740644 Hartree
15	C1 Ryd(3d)	0.001411752	2.159724176 Hartree
16	C2 Cor(1s)	1.999994170	-10.247830842 Hartree
17	C2 Val(2s)	1.061354600	-0.227021490 Hartree
18	C2 Ryd(3s)	0.001751887	1.270420114 Hartree
19	C2 Ryd(4s)	0.000029739	4.261706735 Hartree
20	C2 Val(2p)	0.938797145	-0.115706511 Hartree
21	C2 Ryd(3p)	0.003251438	0.697908055 Hartree
22	C2 Val(2p)	1.002359999	-0.100029155 Hartree
23	C2 Ryd(3p)	0.003973371	0.722649842 Hartree
24	C2 Val(2p)	1.212200416	-0.105528777 Hartree
25	C2 Ryd(3p)	0.002970439	0.755659419 Hartree
26	C2 Ryd(3d)	0.001381897	2.028641337 Hartree
27	C2 Ryd(3d)	0.000667804	1.971046849 Hartree
28	C2 Ryd(3d)	0.000593590	1.932642955 Hartree
29	C2 Ryd(3d)	0.000893952	2.093598813 Hartree
30	C2 Ryd(3d)	0.001947900	2.150836105 Hartree
31	C3 Cor(1s)	1.999994373	-10.192923638 Hartree
32	C3 Val(2s)	1.043223913	-0.172403085 Hartree
33	C3 Ryd(3s)	0.001004489	1.363016433 Hartree
34	C3 Ryd(4s)	0.000049231	4.311052865 Hartree
35	C3 Val(2p)	1.115604929	-0.073067299 Hartree
36	C3 Ryd(3p)	0.002000974	0.670390947 Hartree
37	C3 Val(2p)	1.109543144	-0.063559917 Hartree
38	C3 Ryd(3p)	0.002375399	0.712422396 Hartree
39	C3 Val(2p)	1.203245710	-0.080703538 Hartree
40	C3 Ryd(3p)	0.002403585	0.724888997 Hartree
41	C3 Ryd(3d)	0.001265767	2.167944049 Hartree
42	C3 Ryd(3d)	0.000549815	2.009137922 Hartree
43	C3 Ryd(3d)	0.000433338	1.956509290 Hartree
44	C3 Ryd(3d)	0.000479746	2.060461096 Hartree
45	C3 Ryd(3d)	0.001497959	2.187173308 Hartree
46	C4 Cor(1s)	1.999994524	-10.175304977 Hartree
47	C4 Val(2s)	1.107506261	-0.182491350 Hartree
48	C4 Ryd(3s)	0.000300705	1.267075525 Hartree
49	C4 Ryd(4s)	0.000026725	4.253364246 Hartree
50	C4 Val(2p)	1.236867108	-0.077244988 Hartree
51	C4 Ryd(3p)	0.001961532	0.686319355 Hartree
52	C4 Val(2p)	1.103094648	-0.053735721 Hartree
53	C4 Ryd(3p)	0.000927619	0.571870147 Hartree
54	C4 Val(2p)	1.228698445	-0.075196980 Hartree
55	C4 Ryd(3p)	0.001581511	0.653122846 Hartree
56	C4 Ryd(3d)	0.001133378	2.121975496 Hartree
57	C4 Ryd(3d)	0.000750761	1.989752312 Hartree
58	C4 Ryd(3d)	0.000291031	1.913507337 Hartree
59	C4 Ryd(3d)	0.000583124	2.040016442 Hartree
60	C4 Ryd(3d)	0.001368448	2.163969573 Hartree
61	H5 Val(1s)	0.758406295	0.108320850 Hartree
62	H5 Ryd(2s)	0.000693977	0.658969973 Hartree
63	H6 Val(1s)	0.762894602	0.107270402 Hartree
64	H6 Ryd(2s)	0.001342570	0.688019904 Hartree
65	H7 Val(1s)	0.767937379	0.102344348 Hartree
66	H7 Ryd(2s)	0.000976715	0.672607408 Hartree
67	H8 Val(1s)	0.744798198	0.099308227 Hartree
68	H8 Ryd(2s)	0.001575083	0.679016102 Hartree
69	H9 Val(1s)	0.751723858	0.105493270 Hartree
70	H9 Ryd(2s)	0.001895343	0.669651984 Hartree
71	Br10 Cor(1s)	2.000000000	-475.204401420 Hartree
72	Br10 Cor(2s)	1.999999935	-50.837470184 Hartree
73	Br10 Cor(3s)	1.999896245	-27.239550662 Hartree
74	Br10 Val(4s)	1.900130040	-0.709258489 Hartree
75	Br10 Ryd(5s)	0.001683198	0.464505798 Hartree
76	Br10 Ryd(6s)	0.000026655	2.300530554 Hartree
77	Br10 Ryd(8s)	0.000002365	48.904768589 Hartree
78	Br10 Ryd(7s)	0.000000185	32.286744935 Hartree
79	Br10 Cor(3p)	1.999999858	-23.339860402 Hartree
80	Br10 Cor(2p)	1.999982072	-39.547631750 Hartree
81	Br10 Val(4p)	1.502885944	-0.246108935 Hartree
82	Br10 Ryd(5p)	0.001626547	0.627306847 Hartree
83	Br10 Cor(3p)	1.999999917	-23.336494518 Hartree
84	Br10 Cor(2p)	1.999987455	-39.546143404 Hartree
85	Br10 Val(4p)	1.748496217	-0.260447094 Hartree
86	Br10 Ryd(5p)	0.001249105	0.600659565 Hartree
87	Br10 Cor(3p)	1.999999971	-23.333943339 Hartree
88	Br10 Cor(2p)	1.999996732	-39.545045002 Hartree
89	Br10 Val(4p)	1.954045338	-0.274573614 Hartree
90	Br10 Ryd(5p)	0.000763967	0.547827608 Hartree
91	Br10 Cor(3d)	1.999993219	-2.630602496 Hartree
92	Br10 Ryd(4d)	0.002603350	0.831412856 Hartree
93	Br10 Cor(3d)	1.999997045	-2.628204270 Hartree
94	Br10 Ryd(4d)	0.000863317	0.649833674 Hartree
95	Br10 Cor(3d)	1.999997930	-2.625148928 Hartree
96	Br10 Ryd(4d)	0.000419270	0.589104402 Hartree
97	Br10 Cor(3d)	1.999995863	-2.630531243 Hartree
98	Br10 Ryd(4d)	0.001212116	0.695670256 Hartree
99	Br10 Cor(3d)	1.999996679	-2.625416397 Hartree
100	Br10 Ryd(4d)	0.001143469	0.629011992 Hartree
101	H11 Val(1s)	0.731714819	0.117568187 Hartree
102	H11 Ryd(2s)	0.002067091	0.620416269 Hartree
103	H12 Val(1s)	0.747770634	0.106910858 Hartree
104	H12 Ryd(2s)	0.000994162	0.656136893 Hartree
105	H13 Val(1s)	0.754744892	0.101246918 Hartree
106	H13 Ryd(2s)	0.001279620	0.668029921 Hartree
107	H14 Val(1s)	0.749361894	0.096745339 Hartree
108	H14 Ryd(2s)	0.001008897	0.670672194 Hartree

Natural Hybrid Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994486	-10.186406048 Hartree
2	CR(1)C2 s(100.00%)	1.999994170	-10.247830842 Hartree
3	CR(1)C3 s(100.00%)	1.999994373	-10.192923638 Hartree
4	CR(1)C4 s(100.00%)	1.999994524	-10.175304977 Hartree
5	CR(1)Br10 s(100.00%)	2.000000000	-475.204401420 Hartree
6	CR(2)Br10 s(100.00%)	1.999999935	-50.837470184 Hartree
7	CR(3)Br10 s(100.00%)	1.999896245	-27.239550662 Hartree
8	CR(4)Br10 s(0.00%)p1.00(100.00%)	1.999999858	-23.339860402 Hartree
9	CR(5)Br10 s(0.00%)p1.00(100.00%)	1.999982072	-39.547631750 Hartree
10	CR(6)Br10 s(0.00%)p1.00(100.00%)	1.999999917	-23.336494518 Hartree
11	CR(7)Br10 s(0.00%)p1.00(100.00%)	1.999987455	-39.546143404 Hartree
12	CR(8)Br10 s(0.00%)p1.00(100.00%)	1.999999971	-23.333943339 Hartree
13	CR(9)Br10 s(0.00%)p1.00(100.00%)	1.999996732	-39.545045002 Hartree
14	CR(10)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999993219	-2.630602496 Hartree
15	CR(11)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997045	-2.628204270 Hartree
16	CR(12)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997930	-2.625148928 Hartree
17	CR(13)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995863	-2.630531243 Hartree
18	CR(14)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996679	-2.625416397 Hartree
19	LP(1)Br10 s(88.22%)p0.13(11.78%)d0.00(0.00%)	1.996905497	-0.680248878 Hartree
20	LP(2)Br10 s(0.33%)p99.99(99.65%)d0.04(0.01%)	1.986728527	-0.278147360 Hartree
21	LP(3)Br10 s(0.08%)p99.99(99.91%)d0.15(0.01%)	1.979528245	-0.275004052 Hartree
22	BD(1)C1(C2) 1s(28.27%)p2.54(71.67%)d0.00(0.07%)	0.971202966	-0.069348379 Hartree
23	BD(1)C2(C1) 2s(30.73%)p2.25(69.21%)d0.00(0.06%)	1.031587929	-0.100307558 Hartree
24	BD(1)C1(H12) 1s(24.27%)p3.12(75.64%)d0.00(0.09%)	1.246556404	-0.118093437 Hartree
25	BD(1)H12(C1) 12s(100.00%)	0.747770175	0.107372491 Hartree
26	BD(1)C1(H13) 1s(23.91%)p3.18(76.00%)d0.00(0.09%)	1.242903754	-0.119257474 Hartree
27	BD(1)H13(C1) 13s(100.00%)	0.754742820	0.102219953 Hartree
28	BD(1)C1(H14) 1s(23.55%)p3.24(76.36%)d0.00(0.09%)	1.235240874	-0.120488796 Hartree
29	BD(1)H14(C1) 14s(100.00%)	0.749359898	0.097699958 Hartree
30	BD(1)C2(C3) 2s(31.13%)p2.21(68.81%)d0.00(0.06%)	1.029992205	-0.097349384 Hartree
31	BD(1)C3(C2) 3s(27.09%)p2.69(72.85%)d0.00(0.06%)	0.980424210	-0.070617044 Hartree
32	BD(1)C2(Br10) 2s(12.44%)p7.03(87.42%)d0.01(0.14%)	0.888861565	-0.189360485 Hartree
33	BD(1)Br10(C2) 10s(11.46%)p7.69(88.19%)d0.03(0.35%)	1.150443591	-0.248463326 Hartree
34	BD(1)C2(H11) 2s(25.81%)p2.87(74.08%)d0.00(0.10%)	1.269722095	-0.144734740 Hartree
35	BD(1)H11(C2) 11s(100.00%)	0.731697673	0.120466756 Hartree
36	BD(1)C3(C4) 3s(27.87%)p2.59(72.09%)d0.00(0.05%)	1.018750226	-0.068445319 Hartree
37	BD(1)C4(C3) 4s(28.21%)p2.54(71.74%)d0.00(0.05%)	0.977799335	-0.052727121 Hartree
38	BD(1)C3(H8) 3s(22.21%)p3.50(77.70%)d0.00(0.09%)	1.233530655	-0.116591867 Hartree
39	BD(1)H8(C3) 8s(100.00%)	0.744791785	0.101030723 Hartree
40	BD(1)C3(H9) 3s(22.86%)p3.37(77.05%)d0.00(0.09%)	1.243653478	-0.115712965 Hartree
41	BD(1)H9(C3) 9s(100.00%)	0.751715921	0.107405255 Hartree
42	BD(1)C4(H5) 4s(24.00%)p3.16(75.91%)d0.00(0.09%)	1.235226985	-0.105458127 Hartree
43	BD(1)H5(C4) 5s(100.00%)	0.758406266	0.108435661 Hartree
44	BD(1)C4(H6) 4s(24.09%)p3.15(75.83%)d0.00(0.09%)	1.237768708	-0.106608062 Hartree
45	BD(1)H6(C4) 6s(100.00%)	0.762891177	0.108516100 Hartree
46	BD(1)C4(H7) 4s(23.69%)p3.22(76.23%)d0.00(0.09%)	1.230152048	-0.106451381 Hartree
47	BD(1)H7(C4) 7s(100.00%)	0.767936499	0.102969628 Hartree
48	RY(1)C1 s(0.62%)p99.99(92.31%)d11.36(7.07%)	0.002502990	0.837853276 Hartree
49	RY(2)C1 s(0.73%)p99.99(93.90%)d7.33(5.37%)	0.001926158	0.758500867 Hartree
50	RY(3)C1 s(71.09%)p0.04(2.56%)d0.37(26.35%)	0.000319967	1.666737249 Hartree
51	RY(4)C1 s(10.05%)p4.28(43.07%)d4.66(46.88%)	0.000137129	1.362643831 Hartree
52	RY(5)C1 s(15.00%)p3.32(49.87%)d2.34(35.13%)	0.000081756	1.475684572 Hartree
53	RY(6)C1 s(0.14%)p37.76(5.35%)d99.99(94.51%)	0.000012761	1.969910593 Hartree
54	RY(7)C1 s(6.99%)p0.77(5.37%)d12.54(87.64%)	0.000008752	1.988442032 Hartree
55	RY(8)C1 s(5.58%)p0.06(0.34%)d16.85(94.07%)	0.000003548	2.102880303 Hartree
56	RY(9)C1 s(1.82%)p0.58(1.06%)d53.25(97.12%)	0.000000521	1.842816319 Hartree
57	RY(10)C1 s(87.97%)p0.07(6.50%)d0.06(5.53%)	0.000001360	3.544927179 Hartree
58	RY(1)C2 s(1.40%)p66.18(92.39%)d4.45(6.22%)	0.004014083	0.796158693 Hartree
59	RY(2)C2 s(0.47%)p99.99(89.13%)d22.22(10.40%)	0.003139689	0.786926679 Hartree
60	RY(3)C2 s(1.38%)p60.45(83.27%)d11.14(15.35%)	0.002997636	1.016007906 Hartree
61	RY(4)C2 s(39.78%)p0.02(0.88%)d1.49(59.34%)	0.000744199	1.753295666 Hartree
62	RY(5)C2 s(6.01%)p1.52(9.15%)d14.11(84.83%)	0.000431865	1.893612596 Hartree
63	RY(6)C2 s(0.41%)p15.88(6.44%)d99.99(93.15%)	0.000373319	1.965140961 Hartree
64	RY(7)C2 s(0.62%)p1.69(1.05%)d99.99(98.34%)	0.000224038	2.034195989 Hartree
65	RY(8)C2 s(38.44%)p0.24(9.41%)d1.36(52.15%)	0.000070435	2.006791243 Hartree
66	RY(9)C2 s(57.82%)p0.05(2.87%)d0.68(39.31%)	0.000011949	2.489374370 Hartree
67	RY(10)C2 s(53.57%)p0.11(5.88%)d0.76(40.55%)	0.000003170	3.127072356 Hartree
68	RY(1)C3 s(1.02%)p89.37(90.84%)d8.01(8.15%)	0.003377031	0.988476388 Hartree
69	RY(2)C3 s(6.78%)p12.93(87.60%)d0.83(5.62%)	0.002490348	0.863128624 Hartree
70	RY(3)C3 s(9.84%)p5.95(58.54%)d3.21(31.61%)	0.000736790	1.205872102 Hartree
71	RY(4)C3 s(65.89%)p0.06(3.67%)d0.46(30.45%)	0.000272252	1.851225953 Hartree
72	RY(5)C3 s(2.19%)p6.59(14.45%)d37.98(83.35%)	0.000189971	1.888606428 Hartree
73	RY(6)C3 s(14.57%)p0.76(11.11%)d5.10(74.32%)	0.000134598	1.771382859 Hartree
74	RY(7)C3 s(1.35%)p17.76(24.02%)d55.17(74.63%)	0.000069499	1.762074821 Hartree
75	RY(8)C3 s(22.80%)p0.33(7.50%)d3.06(69.70%)	0.000042581	2.323840267 Hartree
76	RY(9)C3 s(75.08%)p0.02(1.32%)d0.31(23.60%)	0.000005345	3.574592787 Hartree
77	RY(10)C3 s(0.45%)p2.81(1.27%)d99.99(98.28%)	0.000001015	1.915430430 Hartree
78	RY(1)C4 s(2.69%)p33.58(90.20%)d2.65(7.11%)	0.002345210	0.848445106 Hartree
79	RY(2)C4 s(0.02%)p99.99(84.03%)d99.99(15.94%)	0.001474238	0.922582941 Hartree
80	RY(3)C4 s(18.13%)p4.27(77.38%)d0.25(4.49%)	0.000158101	0.911540539 Hartree
81	RY(4)C4 s(52.35%)p0.31(16.18%)d0.60(31.47%)	0.000126535	1.589921009 Hartree
82	RY(5)C4 s(10.22%)p0.96(9.83%)d7.82(79.94%)	0.000022477	1.840070225 Hartree
83	RY(6)C4 s(6.84%)p1.05(7.18%)d12.56(85.98%)	0.000011351	1.796383624 Hartree
84	RY(7)C4 s(21.67%)p0.15(3.24%)d3.47(75.10%)	0.000003002	1.935529103 Hartree
85	RY(8)C4 s(59.00%)p0.03(1.54%)d0.67(39.46%)	0.000002002	3.290027355 Hartree
86	RY(9)C4 s(23.96%)p0.11(2.70%)d3.06(73.35%)	0.000000210	2.427223598 Hartree
87	RY(10)C4 s(5.13%)p1.56(8.02%)d16.93(86.85%)	0.000001094	2.081825430 Hartree
88	RY(1)H5 s(100.00%)	0.000694006	0.658855163 Hartree
89	RY(1)H6 s(100.00%)	0.001345996	0.686774206 Hartree
90	RY(1)H7 s(100.00%)	0.000977595	0.671982128 Hartree
91	RY(1)H8 s(100.00%)	0.001581497	0.677293607 Hartree
92	RY(1)H9 s(100.00%)	0.001903280	0.667739998 Hartree
93	RY(1)Br10 s(6.94%)p5.07(35.20%)d8.34(57.86%)	0.001315634	0.559182677 Hartree
94	RY(2)Br10 s(0.07%)p99.99(34.11%)d99.99(65.82%)	0.001183633	0.554822772 Hartree
95	RY(3)Br10 s(20.55%)p2.47(50.73%)d1.40(28.72%)	0.000789121	0.557726324 Hartree
96	RY(4)Br10 s(2.43%)p4.13(10.02%)d36.07(87.55%)	0.000114582	0.653533886 Hartree
97	RY(5)Br10 s(9.97%)p2.75(27.47%)d6.27(62.55%)	0.000061989	1.005059558 Hartree
98	RY(6)Br10 s(1.79%)p1.63(2.91%)d53.20(95.30%)	0.000042568	0.580104328 Hartree
99	RY(7)Br10 s(79.12%)p0.04(3.53%)d0.22(17.36%)	0.000023609	4.336907034 Hartree
100	RY(8)Br10 s(71.96%)p0.14(10.39%)d0.25(17.65%)	0.000007402	1.440343298 Hartree
101	RY(9)Br10 s(5.92%)p10.23(60.52%)d5.67(33.56%)	0.000003464	0.912347229 Hartree
102	RY(10)Br10 s(2.89%)p22.43(64.75%)d11.21(32.36%)	0.000002437	0.723392981 Hartree
103	RY(11)Br10 s(99.80%)p0.00(0.05%)d0.00(0.15%)	0.000000104	36.803039391 Hartree
104	RY(12)Br10 s(98.47%)p0.01(0.78%)d0.01(0.75%)	0.000000678	40.992393080 Hartree
105	RY(1)H11 s(100.00%)	0.002084238	0.617517699 Hartree
106	RY(1)H12 s(100.00%)	0.000994621	0.655675260 Hartree
107	RY(1)H13 s(100.00%)	0.001281692	0.667056886 Hartree
108	RY(1)H14 s(100.00%)	0.001010893	0.669717576 Hartree

Natural Bond Orbitals

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	109	1.999994486	-10.186406048 Hartree
2	CR(1)C2	110	1.999994170	-10.247830842 Hartree
3	CR(1)C3	111	1.999994373	-10.192923638 Hartree
4	CR(1)C4	112	1.999994524	-10.175304977 Hartree
5	CR(1)Br10	113	2.000000000	-475.204401420 Hartree
6	CR(2)Br10	114	1.999999935	-50.837470184 Hartree
7	CR(3)Br10	115	1.999896245	-27.239550662 Hartree
8	CR(4)Br10	116	1.999999858	-23.339860402 Hartree
9	CR(5)Br10	117	1.999982072	-39.547631750 Hartree
10	CR(6)Br10	118	1.999999917	-23.336494518 Hartree
11	CR(7)Br10	119	1.999987455	-39.546143404 Hartree
12	CR(8)Br10	120	1.999999971	-23.333943339 Hartree
13	CR(9)Br10	121	1.999996732	-39.545045002 Hartree
14	CR(10)Br10	122	1.999993219	-2.630602496 Hartree
15	CR(11)Br10	123	1.999997045	-2.628204270 Hartree
16	CR(12)Br10	124	1.999997930	-2.625148928 Hartree
17	CR(13)Br10	125	1.999995863	-2.630531243 Hartree
18	CR(14)Br10	126	1.999996679	-2.625416397 Hartree
19	LP(1)Br10	127	1.996905497	-0.680248878 Hartree
20	LP(2)Br10	128	1.986728527	-0.278147360 Hartree
21	LP(3)Br10	129	1.979528245	-0.275004052 Hartree
22	BD(1)C1-C2	130, 131	1.990231380	-0.549312432 Hartree
23	BD(1)C1-H12	132, 133	1.989180355	-0.470080044 Hartree
24	BD(1)C1-H13	134, 135	1.989796009	-0.469538477 Hartree
25	BD(1)C1-H14	136, 137	1.974452219	-0.468860856 Hartree
26	BD(1)C2-C3	138, 139	1.986581259	-0.545016861 Hartree
27	BD(1)C2-Br10	140, 141	1.982261540	-0.477252063 Hartree
28	BD(1)C2-H11	142, 143	1.982191561	-0.496292191 Hartree
29	BD(1)C3-C4	144, 145	1.990267287	-0.514218906 Hartree
30	BD(1)C3-H8	146, 147	1.962840164	-0.460501717 Hartree
31	BD(1)C3-H9	148, 149	1.980662890	-0.462362066 Hartree
32	BD(1)C4-H5	150, 151	1.989119643	-0.459849965 Hartree
33	BD(1)C4-H6	152, 153	1.990528851	-0.459664049 Hartree
34	BD(1)C4-H7	154, 155	1.990933963	-0.459722076 Hartree
35	BD*(1)C1-C2		0.012559514	0.379656495 Hartree
36	BD*(1)C1-H12		0.005146224	0.459359098 Hartree
37	BD*(1)C1-H13		0.007850565	0.452500957 Hartree
38	BD*(1)C1-H14		0.010148553	0.446072018 Hartree
39	BD*(1)C2-C3		0.023835156	0.377050433 Hartree
40	BD*(1)C2-Br10		0.057043617	0.039428253 Hartree
41	BD*(1)C2-H11		0.019228207	0.472024207 Hartree
42	BD*(1)C3-C4		0.006282274	0.393046466 Hartree
43	BD*(1)C3-H8		0.015482276	0.444940573 Hartree
44	BD*(1)C3-H9		0.014706509	0.454054356 Hartree
45	BD*(1)C4-H5		0.004513609	0.462827499 Hartree
46	BD*(1)C4-H6		0.010131035	0.461572088 Hartree
47	BD*(1)C4-H7		0.007154583	0.456240323 Hartree
48	RY(1)C1	156	0.002502990	0.837853276 Hartree
49	RY(2)C1	157	0.001926158	0.758500867 Hartree
50	RY(3)C1	158	0.000319967	1.666737249 Hartree
51	RY(4)C1	159	0.000137129	1.362643831 Hartree
52	RY(5)C1	160	0.000081756	1.475684572 Hartree
53	RY(6)C1	161	0.000012761	1.969910593 Hartree
54	RY(7)C1	162	0.000008752	1.988442032 Hartree
55	RY(8)C1	163	0.000003548	2.102880303 Hartree
56	RY(9)C1	164	0.000000521	1.842816319 Hartree
57	RY(10)C1	165	0.000001360	3.544927179 Hartree
58	RY(1)C2	166	0.004014083	0.796158693 Hartree
59	RY(2)C2	167	0.003139689	0.786926679 Hartree
60	RY(3)C2	168	0.002997636	1.016007906 Hartree
61	RY(4)C2	169	0.000744199	1.753295666 Hartree
62	RY(5)C2	170	0.000431865	1.893612596 Hartree
63	RY(6)C2	171	0.000373319	1.965140961 Hartree
64	RY(7)C2	172	0.000224038	2.034195989 Hartree
65	RY(8)C2	173	0.000070435	2.006791243 Hartree
66	RY(9)C2	174	0.000011949	2.489374370 Hartree
67	RY(10)C2	175	0.000003170	3.127072356 Hartree
68	RY(1)C3	176	0.003377031	0.988476388 Hartree
69	RY(2)C3	177	0.002490348	0.863128624 Hartree
70	RY(3)C3	178	0.000736790	1.205872102 Hartree
71	RY(4)C3	179	0.000272252	1.851225953 Hartree
72	RY(5)C3	180	0.000189971	1.888606428 Hartree
73	RY(6)C3	181	0.000134598	1.771382859 Hartree
74	RY(7)C3	182	0.000069499	1.762074821 Hartree
75	RY(8)C3	183	0.000042581	2.323840267 Hartree
76	RY(9)C3	184	0.000005345	3.574592787 Hartree
77	RY(10)C3	185	0.000001015	1.915430430 Hartree
78	RY(1)C4	186	0.002345210	0.848445106 Hartree
79	RY(2)C4	187	0.001474238	0.922582941 Hartree
80	RY(3)C4	188	0.000158101	0.911540539 Hartree
81	RY(4)C4	189	0.000126535	1.589921009 Hartree
82	RY(5)C4	190	0.000022477	1.840070225 Hartree
83	RY(6)C4	191	0.000011351	1.796383624 Hartree
84	RY(7)C4	192	0.000003002	1.935529103 Hartree
85	RY(8)C4	193	0.000002002	3.290027355 Hartree
86	RY(9)C4	194	0.000000210	2.427223598 Hartree
87	RY(10)C4	195	0.000001094	2.081825430 Hartree
88	RY(1)H5	196	0.000694006	0.658855163 Hartree
89	RY(1)H6	197	0.001345996	0.686774206 Hartree
90	RY(1)H7	198	0.000977595	0.671982128 Hartree
91	RY(1)H8	199	0.001581497	0.677293607 Hartree
92	RY(1)H9	200	0.001903280	0.667739998 Hartree
93	RY(1)Br10	201	0.001315634	0.559182677 Hartree
94	RY(2)Br10	202	0.001183633	0.554822772 Hartree
95	RY(3)Br10	203	0.000789121	0.557726324 Hartree
96	RY(4)Br10	204	0.000114582	0.653533886 Hartree
97	RY(5)Br10	205	0.000061989	1.005059558 Hartree
98	RY(6)Br10	206	0.000042568	0.580104328 Hartree
99	RY(7)Br10	207	0.000023609	4.336907034 Hartree
100	RY(8)Br10	208	0.000007402	1.440343298 Hartree
101	RY(9)Br10	209	0.000003464	0.912347229 Hartree
102	RY(10)Br10	210	0.000002437	0.723392981 Hartree
103	RY(11)Br10	211	0.000000104	36.803039391 Hartree
104	RY(12)Br10	212	0.000000678	40.992393080 Hartree
105	RY(1)H11	213	0.002084238	0.617517699 Hartree
106	RY(1)H12	214	0.000994621	0.655675260 Hartree
107	RY(1)H13	215	0.001281692	0.667056886 Hartree
108	RY(1)H14	216	0.001010893	0.669717576 Hartree

Quote