WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H13(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-236.188527462 Hartree
Dipole Moment	0.7717 Debye
Server	batch (390250)
CPU time	61.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.9867918	0.16634146947
b	2.2697593	0.07571102072
c	1.8639658	0.06217520656

Atom	Symbol	Charge
1	C	-0.480209
2	C	-0.365652
3	C	0.315897
4	C	-0.543984
5	H	0.234385
6	H	0.261617
7	H	0.245338
8	C	-0.368008
9	C	-0.481487
10	H	0.236459
11	H	0.205158
12	H	0.202737
13	H	0.223059
14	H	0.224884
15	H	0.219901
16	H	0.228149
17	H	0.203202
18	H	0.236197
19	H	0.202360

Display Range		- / 116
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.49080 Hartree
2	-	2	-10.39287 Hartree
3	-	2	-10.39230 Hartree
4	-	2	-10.38934 Hartree
5	-	2	-10.36939 Hartree
6	-	2	-10.36927 Hartree
7	-	2	-1.05506 Hartree
8	-	2	-0.95275 Hartree
9	-	2	-0.92873 Hartree
10	-	2	-0.84521 Hartree
11	-	2	-0.81807 Hartree
12	-	2	-0.73188 Hartree
13	-	2	-0.67581 Hartree
14	-	2	-0.67406 Hartree
15	-	2	-0.63793 Hartree
16	-	2	-0.61077 Hartree
17	-	2	-0.59986 Hartree
18	-	2	-0.58810 Hartree
19	-	2	-0.56429 Hartree
20	-	2	-0.55803 Hartree
21	-	2	-0.55006 Hartree
22	-	2	-0.54303 Hartree
23	-	2	-0.53372 Hartree
24	-	2	-0.53177 Hartree
25	-	0	-0.30129 Hartree
26	-	0	-0.09755 Hartree
27	-	0	-0.05843 Hartree
28	-	0	-0.04847 Hartree
29	-	0	-0.04369 Hartree
30	-	0	-0.03067 Hartree
31	-	0	-0.02546 Hartree
32	-	0	-0.02010 Hartree
33	-	0	-0.00608 Hartree
34	-	0	0.00587 Hartree
35	-	0	0.01545 Hartree
36	-	0	0.01750 Hartree
37	-	0	0.02216 Hartree
38	-	0	0.03022 Hartree
39	-	0	0.03672 Hartree
40	-	0	0.04380 Hartree
41	-	0	0.06537 Hartree
42	-	0	0.12244 Hartree
43	-	0	0.13968 Hartree
44	-	0	0.29886 Hartree
45	-	0	0.31671 Hartree
46	-	0	0.32071 Hartree
47	-	0	0.34104 Hartree
48	-	0	0.35758 Hartree
49	-	0	0.37837 Hartree
50	-	0	0.39099 Hartree
51	-	0	0.41356 Hartree
52	-	0	0.42818 Hartree
53	-	0	0.45978 Hartree
54	-	0	0.46491 Hartree
55	-	0	0.49714 Hartree
56	-	0	0.54364 Hartree
57	-	0	0.55713 Hartree
58	-	0	0.57723 Hartree
59	-	0	0.62499 Hartree
60	-	0	0.65119 Hartree
61	-	0	0.65362 Hartree
62	-	0	0.66573 Hartree
63	-	0	0.68682 Hartree
64	-	0	0.70837 Hartree
65	-	0	0.71905 Hartree
66	-	0	0.72826 Hartree
67	-	0	0.73971 Hartree
68	-	0	0.75023 Hartree
69	-	0	0.76198 Hartree
70	-	0	0.79317 Hartree
71	-	0	0.79623 Hartree
72	-	0	0.80896 Hartree
73	-	0	0.83192 Hartree
74	-	0	0.88852 Hartree
75	-	0	0.90543 Hartree
76	-	0	1.01481 Hartree
77	-	0	1.04082 Hartree
78	-	0	1.13760 Hartree
79	-	0	1.17850 Hartree
80	-	0	1.19400 Hartree
81	-	0	1.36402 Hartree
82	-	0	1.44626 Hartree
83	-	0	1.47144 Hartree
84	-	0	1.48308 Hartree
85	-	0	1.55990 Hartree
86	-	0	1.59887 Hartree
87	-	0	1.65143 Hartree
88	-	0	1.67519 Hartree
89	-	0	1.69681 Hartree
90	-	0	1.70462 Hartree
91	-	0	1.75066 Hartree
92	-	0	1.80430 Hartree
93	-	0	1.87101 Hartree
94	-	0	1.88555 Hartree
95	-	0	1.92922 Hartree
96	-	0	1.98547 Hartree
97	-	0	2.02152 Hartree
98	-	0	2.05970 Hartree
99	-	0	2.10786 Hartree
100	-	0	2.11743 Hartree
101	-	0	2.12315 Hartree
102	-	0	2.13430 Hartree
103	-	0	2.14749 Hartree
104	-	0	2.19126 Hartree
105	-	0	2.24861 Hartree
106	-	0	2.32860 Hartree
107	-	0	2.40117 Hartree
108	-	0	2.46520 Hartree
109	-	0	2.58261 Hartree
110	-	0	2.59551 Hartree
111	-	0	3.90261 Hartree
112	-	0	3.98681 Hartree
113	-	0	4.03658 Hartree
114	-	0	4.18889 Hartree
115	-	0	4.27729 Hartree
116	-	0	4.31648 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.65663
2	C	-0.54642
3	C	0.47477
4	C	-0.77228
5	H	0.28942
6	H	0.32960
7	H	0.30464
8	C	-0.54542
9	C	-0.65700
10	H	0.29081
11	H	0.25766
12	H	0.25634
13	H	0.29130
14	H	0.29369
15	H	0.28779
16	H	0.29833
17	H	0.25654
18	H	0.29009
19	H	0.25676

Display Range		- / 116
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994166	-10.369349288 Hartree
2	C1 Val(2s)	1.136825887	-0.384922496 Hartree
3	C1 Ryd(3s)	0.000323623	1.148967647 Hartree
4	C1 Ryd(4s)	0.000016300	4.009698610 Hartree
5	C1 Val(2p)	1.061589982	-0.250296882 Hartree
6	C1 Ryd(3p)	0.001734683	0.464340925 Hartree
7	C1 Val(2p)	1.276003014	-0.266342036 Hartree
8	C1 Ryd(3p)	0.001400307	0.503683937 Hartree
9	C1 Val(2p)	1.173264507	-0.252954877 Hartree
10	C1 Ryd(3p)	0.001238239	0.459701730 Hartree
11	C1 Ryd(3d)	0.000981153	1.889721983 Hartree
12	C1 Ryd(3d)	0.000888180	1.935254447 Hartree
13	C1 Ryd(3d)	0.000708329	1.781503080 Hartree
14	C1 Ryd(3d)	0.000732558	1.801733268 Hartree
15	C1 Ryd(3d)	0.000924598	1.842070905 Hartree
16	C2 Cor(1s)	1.999993827	-10.392256347 Hartree
17	C2 Val(2s)	1.063345152	-0.372492789 Hartree
18	C2 Ryd(3s)	0.000635736	1.236628034 Hartree
19	C2 Ryd(4s)	0.000040380	4.117335246 Hartree
20	C2 Val(2p)	1.066007573	-0.266157189 Hartree
21	C2 Ryd(3p)	0.002306202	0.462599338 Hartree
22	C2 Val(2p)	1.227064014	-0.284927519 Hartree
23	C2 Ryd(3p)	0.004627854	0.619212907 Hartree
24	C2 Val(2p)	1.176459113	-0.282518882 Hartree
25	C2 Ryd(3p)	0.001619190	0.495495740 Hartree
26	C2 Ryd(3d)	0.001022807	1.903889692 Hartree
27	C2 Ryd(3d)	0.000733729	1.985958316 Hartree
28	C2 Ryd(3d)	0.000967524	1.815348502 Hartree
29	C2 Ryd(3d)	0.000558921	1.904419207 Hartree
30	C2 Ryd(3d)	0.001038013	1.835015367 Hartree
31	C3 Cor(1s)	1.999995698	-10.490762781 Hartree
32	C3 Val(2s)	0.969845560	-0.375278748 Hartree
33	C3 Ryd(3s)	0.001163031	1.095655585 Hartree
34	C3 Ryd(4s)	0.000018886	3.994668946 Hartree
35	C3 Val(2p)	0.808162071	-0.270685833 Hartree
36	C3 Ryd(3p)	0.001838865	0.680849602 Hartree
37	C3 Val(2p)	1.057688822	-0.253808571 Hartree
38	C3 Ryd(3p)	0.002658002	0.701051011 Hartree
39	C3 Val(2p)	0.678365768	-0.304476515 Hartree
40	C3 Ryd(3p)	0.001370255	0.536420479 Hartree
41	C3 Ryd(3d)	0.000910545	1.984611696 Hartree
42	C3 Ryd(3d)	0.000768293	1.950334585 Hartree
43	C3 Ryd(3d)	0.000823252	1.801155775 Hartree
44	C3 Ryd(3d)	0.000988176	2.014608751 Hartree
45	C3 Ryd(3d)	0.000633208	1.786396881 Hartree
46	C4 Cor(1s)	1.999994282	-10.389302978 Hartree
47	C4 Val(2s)	1.121642410	-0.401307160 Hartree
48	C4 Ryd(3s)	0.000415446	1.090868726 Hartree
49	C4 Ryd(4s)	0.000028023	4.053068553 Hartree
50	C4 Val(2p)	1.285117367	-0.303780811 Hartree
51	C4 Ryd(3p)	0.003161497	0.496519640 Hartree
52	C4 Val(2p)	1.081180231	-0.269086519 Hartree
53	C4 Ryd(3p)	0.001956610	0.350877230 Hartree
54	C4 Val(2p)	1.273070036	-0.306714021 Hartree
55	C4 Ryd(3p)	0.001389793	0.474699455 Hartree
56	C4 Ryd(3d)	0.000442695	1.843971447 Hartree
57	C4 Ryd(3d)	0.001196319	1.851670855 Hartree
58	C4 Ryd(3d)	0.000256801	1.725587625 Hartree
59	C4 Ryd(3d)	0.001171192	1.960084918 Hartree
60	C4 Ryd(3d)	0.001254768	1.883032703 Hartree
61	H5 Val(1s)	0.710026079	-0.064080528 Hartree
62	H5 Ryd(2s)	0.000551080	0.488743805 Hartree
63	H6 Val(1s)	0.670015836	-0.096126422 Hartree
64	H6 Ryd(2s)	0.000384981	0.500715078 Hartree
65	H7 Val(1s)	0.694872954	-0.075442377 Hartree
66	H7 Ryd(2s)	0.000484062	0.504999672 Hartree
67	C8 Cor(1s)	1.999993823	-10.392833068 Hartree
68	C8 Val(2s)	1.063734728	-0.373051110 Hartree
69	C8 Ryd(3s)	0.000622407	1.234862842 Hartree
70	C8 Ryd(4s)	0.000040198	4.114130235 Hartree
71	C8 Val(2p)	1.062656326	-0.266583648 Hartree
72	C8 Ryd(3p)	0.001987435	0.454043452 Hartree
73	C8 Val(2p)	1.252842593	-0.290102083 Hartree
74	C8 Ryd(3p)	0.005555804	0.677029952 Hartree
75	C8 Val(2p)	1.152502691	-0.279377292 Hartree
76	C8 Ryd(3p)	0.001125910	0.452293295 Hartree
77	C8 Ryd(3d)	0.000822024	1.866222237 Hartree
78	C8 Ryd(3d)	0.000895235	2.041089778 Hartree
79	C8 Ryd(3d)	0.001297164	1.942839093 Hartree
80	C8 Ryd(3d)	0.000648726	1.880362884 Hartree
81	C8 Ryd(3d)	0.000695188	1.708481009 Hartree
82	C9 Cor(1s)	1.999994163	-10.369238174 Hartree
83	C9 Val(2s)	1.136802690	-0.384891599 Hartree
84	C9 Ryd(3s)	0.000337545	1.152735555 Hartree
85	C9 Ryd(4s)	0.000015732	4.006719049 Hartree
86	C9 Val(2p)	1.089283476	-0.253906002 Hartree
87	C9 Ryd(3p)	0.001789954	0.479838859 Hartree
88	C9 Val(2p)	1.262076145	-0.264987686 Hartree
89	C9 Ryd(3p)	0.001417742	0.499656391 Hartree
90	C9 Val(2p)	1.159823433	-0.250836586 Hartree
91	C9 Ryd(3p)	0.001225555	0.453212519 Hartree
92	C9 Ryd(3d)	0.000770589	1.818814563 Hartree
93	C9 Ryd(3d)	0.001114093	2.001773468 Hartree
94	C9 Ryd(3d)	0.001293564	1.950439889 Hartree
95	C9 Ryd(3d)	0.000766522	1.811824768 Hartree
96	C9 Ryd(3d)	0.000288438	1.665998799 Hartree
97	H10 Val(1s)	0.708739312	-0.034569862 Hartree
98	H10 Ryd(2s)	0.000446366	0.490648517 Hartree
99	H11 Val(1s)	0.741733236	-0.052713746 Hartree
100	H11 Ryd(2s)	0.000608028	0.511189105 Hartree
101	H12 Val(1s)	0.743035926	-0.054090299 Hartree
102	H12 Ryd(2s)	0.000627699	0.509448385 Hartree
103	H13 Val(1s)	0.707587400	-0.062051668 Hartree
104	H13 Ryd(2s)	0.001109411	0.484208396 Hartree
105	H14 Val(1s)	0.705210188	-0.065311995 Hartree
106	H14 Ryd(2s)	0.001101619	0.497479680 Hartree
107	H15 Val(1s)	0.711118860	-0.063291750 Hartree
108	H15 Ryd(2s)	0.001093362	0.504164362 Hartree
109	H16 Val(1s)	0.700583323	-0.062373020 Hartree
110	H16 Ryd(2s)	0.001083143	0.489156361 Hartree
111	H17 Val(1s)	0.742836652	-0.053742378 Hartree
112	H17 Ryd(2s)	0.000624091	0.511434910 Hartree
113	H18 Val(1s)	0.709461724	-0.034178401 Hartree
114	H18 Ryd(2s)	0.000449531	0.491106317 Hartree
115	H19 Val(1s)	0.742597590	-0.054645563 Hartree
116	H19 Ryd(2s)	0.000644193	0.502530278 Hartree

Display Range		- / 116
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994166	-10.369349288 Hartree
2	CR(1)C2 s(100.00%)	1.999993827	-10.392256347 Hartree
3	CR(1)C3 s(100.00%)	1.999995698	-10.490762781 Hartree
4	CR(1)C4 s(100.00%)	1.999994282	-10.389302978 Hartree
5	CR(1)C8 s(100.00%)	1.999993823	-10.392833068 Hartree
6	CR(1)C9 s(100.00%)	1.999994163	-10.369238174 Hartree
7	BD(1)C1(C2) 1s(24.62%)p3.06(75.31%)d0.00(0.07%)	0.875488341	-0.254951230 Hartree
8	BD(1)C2(C1) 2s(24.12%)p3.14(75.83%)d0.00(0.05%)	1.023782106	-0.286003720 Hartree
9	BD(1)C1(H17) 1s(25.53%)p2.91(74.39%)d0.00(0.09%)	1.254858387	-0.294526338 Hartree
10	BD(1)H17(C1) 17s(100.00%)	0.742836431	-0.053421207 Hartree
11	BD(1)C1(H18) 1s(24.22%)p3.13(75.70%)d0.00(0.08%)	1.267477155	-0.291585500 Hartree
12	BD(1)H18(C1) 18s(100.00%)	0.709461454	-0.033812596 Hartree
13	BD(1)C1(H19) 1s(25.58%)p2.91(74.33%)d0.00(0.09%)	1.255560227	-0.295727286 Hartree
14	BD(1)H19(C1) 19s(100.00%)	0.742597201	-0.054221078 Hartree
15	BD(1)C2(C3) 2s(27.56%)p2.63(72.35%)d0.00(0.08%)	0.970980214	-0.257290907 Hartree
16	BD(1)C3(C2) 3s(33.75%)p1.96(66.20%)d0.00(0.06%)	1.034296601	-0.289665328 Hartree
17	BD(1)C2(H15) 2s(24.42%)p3.09(75.50%)d0.00(0.08%)	1.271877781	-0.320261788 Hartree
18	BD(1)H15(C2) 15s(100.00%)	0.711115045	-0.061925639 Hartree
19	BD(1)C2(H16) 2s(23.87%)p3.19(76.05%)d0.00(0.08%)	1.272886778	-0.322466418 Hartree
20	BD(1)H16(C2) 16s(100.00%)	0.700579218	-0.060940259 Hartree
21	BD(1)C3(C4) 3s(32.65%)p2.06(67.29%)d0.00(0.06%)	1.029727281	-0.295897056 Hartree
22	BD(1)C4(C3) 4s(28.42%)p2.52(71.49%)d0.00(0.08%)	0.973600710	-0.265455477 Hartree
23	BD(1)C3(C8) 3s(33.55%)p1.98(66.39%)d0.00(0.06%)	1.033092434	-0.289831896 Hartree
24	BD(1)C8(C3) 8s(27.53%)p2.63(72.39%)d0.00(0.08%)	0.971463018	-0.258496059 Hartree
25	BD(1)C4(H5) 4s(25.85%)p2.87(74.08%)d0.00(0.08%)	1.280066428	-0.327398925 Hartree
26	BD(1)H5(C4) 5s(100.00%)	0.710025437	-0.063520277 Hartree
27	BD(1)C4(H6) 4s(21.54%)p3.64(78.37%)d0.00(0.09%)	1.245345536	-0.337158714 Hartree
28	BD(1)H6(C4) 6s(100.00%)	0.670015808	-0.096007356 Hartree
29	BD(1)C4(H7) 4s(24.18%)p3.13(75.74%)d0.00(0.08%)	1.268848728	-0.330292038 Hartree
30	BD(1)H7(C4) 7s(100.00%)	0.694872687	-0.075078750 Hartree
31	BD(1)C8(C9) 8s(24.06%)p3.15(75.89%)d0.00(0.05%)	1.022520642	-0.286453052 Hartree
32	BD(1)C9(C8) 9s(24.60%)p3.06(75.33%)d0.00(0.07%)	0.875447060	-0.255443157 Hartree
33	BD(1)C8(H13) 8s(24.39%)p3.10(75.53%)d0.00(0.08%)	1.274188696	-0.321764440 Hartree
34	BD(1)H13(C8) 13s(100.00%)	0.707583311	-0.060635992 Hartree
35	BD(1)C8(H14) 8s(23.99%)p3.17(75.93%)d0.00(0.08%)	1.270298392	-0.322246255 Hartree
36	BD(1)H14(C8) 14s(100.00%)	0.705206125	-0.063896411 Hartree
37	BD(1)C9(H10) 9s(24.13%)p3.14(75.78%)d0.00(0.08%)	1.266899885	-0.291621997 Hartree
38	BD(1)H10(C9) 10s(100.00%)	0.708739055	-0.034213586 Hartree
39	BD(1)C9(H11) 9s(25.63%)p2.90(74.29%)d0.00(0.09%)	1.256299654	-0.294929369 Hartree
40	BD(1)H11(C9) 11s(100.00%)	0.741732916	-0.052327328 Hartree
41	BD(1)C9(H12) 9s(25.59%)p2.91(74.33%)d0.00(0.09%)	1.255065320	-0.295036921 Hartree
42	BD(1)H12(C9) 12s(100.00%)	0.743035582	-0.053690411 Hartree
43	RY(1)C1 s(4.80%)p17.23(82.71%)d2.60(12.49%)	0.419370964	-0.317876418 Hartree
44	RY(2)C1 s(3.00%)p27.80(83.29%)d4.58(13.71%)	0.001583581	0.752410242 Hartree
45	RY(3)C1 s(51.61%)p0.43(22.23%)d0.51(26.15%)	0.001421729	0.746918473 Hartree
46	RY(4)C1 s(0.78%)p72.77(56.54%)d54.93(42.68%)	0.000195841	1.357083552 Hartree
47	RY(5)C1 s(27.97%)p1.02(28.66%)d1.55(43.36%)	0.000025950	1.064289230 Hartree
48	RY(6)C1 s(8.81%)p0.43(3.75%)d9.92(87.43%)	0.000013279	1.440537921 Hartree
49	RY(7)C1 s(26.10%)p0.04(1.13%)d2.79(72.77%)	0.000003701	1.735032792 Hartree
50	RY(8)C1 s(14.99%)p0.45(6.69%)d5.22(78.32%)	0.000000550	2.259944732 Hartree
51	RY(9)C1 s(39.13%)p0.12(4.53%)d1.44(56.33%)	0.000001322	1.761033804 Hartree
52	RY(10)C1 s(22.86%)p0.47(10.73%)d2.91(66.41%)	0.000000158	2.538465782 Hartree
53	RY(1)C2 s(0.09%)p99.99(95.22%)d51.08(4.69%)	0.000001137	2.163234066 Hartree
54	RY(2)C2 s(37.41%)p0.35(12.91%)d1.33(49.68%)	0.005262408	0.861430166 Hartree
55	RY(3)C2 s(18.14%)p3.75(68.10%)d0.76(13.76%)	0.000715680	1.438196159 Hartree
56	RY(4)C2 s(7.98%)p2.43(19.39%)d9.10(72.63%)	0.000378005	0.793608366 Hartree
57	RY(5)C2 s(13.55%)p4.14(56.08%)d2.24(30.37%)	0.000253119	1.458778674 Hartree
58	RY(6)C2 s(27.20%)p1.04(28.29%)d1.64(44.51%)	0.000119443	1.045484539 Hartree
59	RY(7)C2 s(0.11%)p91.65(10.30%)d99.99(89.58%)	0.000110356	1.925206663 Hartree
60	RY(8)C2 s(0.07%)p58.48(3.90%)d99.99(96.03%)	0.000037660	1.803788038 Hartree
61	RY(9)C2 s(9.67%)p0.08(0.74%)d9.26(89.59%)	0.000013330	1.913225054 Hartree
62	RY(10)C2 s(85.81%)p0.06(5.32%)d0.10(8.87%)	0.000008787	1.778969743 Hartree
63	RY(1)C3 s(0.03%)p99.99(94.54%)d99.99(5.44%)	0.000000538	3.337141401 Hartree
64	RY(2)C3 s(0.10%)p99.99(90.96%)d85.75(8.93%)	0.002732717	0.803258364 Hartree
65	RY(3)C3 s(75.58%)p0.00(0.28%)d0.32(24.14%)	0.002233138	0.834127139 Hartree
66	RY(4)C3 s(0.02%)p99.99(21.09%)d99.99(78.90%)	0.001330072	1.265197839 Hartree
67	RY(5)C3 s(13.70%)p0.04(0.53%)d6.26(85.77%)	0.000699888	1.428048362 Hartree
68	RY(6)C3 s(5.43%)p1.60(8.66%)d15.83(85.91%)	0.000572198	1.816383703 Hartree
69	RY(7)C3 s(4.07%)p1.76(7.17%)d21.81(88.76%)	0.000481737	1.868251496 Hartree
70	RY(8)C3 s(0.42%)p99.99(76.77%)d53.86(22.81%)	0.000454956	1.915903386 Hartree
71	RY(9)C3 s(52.75%)p0.00(0.03%)d0.90(47.22%)	0.000222426	0.830355566 Hartree
72	RY(10)C3 s(47.95%)p0.00(0.09%)d1.08(51.96%)	0.000017031	3.133613259 Hartree
73	RY(1)C4 s(0.02%)p99.99(95.58%)d99.99(4.40%)	0.000003291	2.639635228 Hartree
74	RY(2)C4 s(28.94%)p2.20(63.54%)d0.26(7.52%)	0.003711964	0.607213009 Hartree
75	RY(3)C4 s(2.44%)p28.46(69.52%)d11.48(28.04%)	0.000357826	0.772777409 Hartree
76	RY(4)C4 s(52.10%)p0.51(26.59%)d0.41(21.31%)	0.000222748	0.811274506 Hartree
77	RY(5)C4 s(0.31%)p85.81(26.96%)d99.99(72.73%)	0.000070648	1.740973949 Hartree
78	RY(6)C4 s(5.22%)p0.97(5.05%)d17.18(89.72%)	0.000026356	1.456455165 Hartree
79	RY(7)C4 s(0.56%)p8.78(4.94%)d99.99(94.49%)	0.000018481	1.767940919 Hartree
80	RY(8)C4 s(27.06%)p0.10(2.75%)d2.59(70.19%)	0.000008779	1.678229471 Hartree
81	RY(9)C4 s(82.47%)p0.05(4.02%)d0.16(13.52%)	0.000003829	1.709942643 Hartree
82	RY(10)C4 s(0.89%)p1.53(1.36%)d99.99(97.75%)	0.000000835	3.370275647 Hartree
83	RY(1)H5 s(100.00%)	0.000000321	1.794715078 Hartree
84	RY(1)H6 s(100.00%)	0.000551722	0.488183554 Hartree
85	RY(1)H7 s(100.00%)	0.000385010	0.500596012 Hartree
86	RY(1)C8 s(0.01%)p99.99(95.40%)d99.99(4.59%)	0.000484329	0.504636045 Hartree
87	RY(2)C8 s(38.84%)p0.27(10.67%)d1.30(50.50%)	0.005327775	0.870162174 Hartree
88	RY(3)C8 s(21.97%)p3.22(70.69%)d0.33(7.34%)	0.000728592	1.459547304 Hartree
89	RY(4)C8 s(0.06%)p17.88(1.06%)d99.99(98.88%)	0.000404436	0.778271302 Hartree
90	RY(5)C8 s(13.96%)p4.29(59.84%)d1.88(26.21%)	0.000246996	1.707293762 Hartree
91	RY(6)C8 s(21.26%)p2.10(44.69%)d1.60(34.05%)	0.000135534	1.246111398 Hartree
92	RY(7)C8 s(2.04%)p3.73(7.61%)d44.30(90.35%)	0.000055952	1.365844162 Hartree
93	RY(8)C8 s(0.78%)p8.33(6.47%)d99.99(92.75%)	0.000030741	1.908632236 Hartree
94	RY(9)C8 s(18.03%)p0.03(0.56%)d4.52(81.41%)	0.000020828	1.840542353 Hartree
95	RY(10)C8 s(83.10%)p0.04(3.27%)d0.16(13.63%)	0.000004343	2.037000390 Hartree
96	RY(1)C9 s(8.31%)p9.57(79.56%)d1.46(12.13%)	0.000000484	3.137795371 Hartree
97	RY(2)C9 s(0.00%)p1.00(86.05%)d0.16(13.95%)	0.001565914	0.778811484 Hartree
98	RY(3)C9 s(53.07%)p0.40(21.11%)d0.49(25.82%)	0.001489946	0.722437008 Hartree
99	RY(4)C9 s(14.32%)p4.57(65.49%)d1.41(20.19%)	0.000200050	1.369681157 Hartree
100	RY(5)C9 s(12.70%)p1.50(19.00%)d5.38(68.30%)	0.000022590	0.920833803 Hartree
101	RY(6)C9 s(6.22%)p0.71(4.40%)d14.38(89.38%)	0.000006871	1.534086305 Hartree
102	RY(7)C9 s(8.87%)p1.41(12.52%)d8.86(78.61%)	0.000003464	1.698118554 Hartree
103	RY(8)C9 s(3.28%)p3.28(10.73%)d26.26(85.99%)	0.000002082	1.886535522 Hartree
104	RY(9)C9 s(92.10%)p0.01(0.76%)d0.08(7.14%)	0.000001763	1.627661429 Hartree
105	RY(10)C9 s(1.19%)p0.55(0.66%)d82.78(98.16%)	0.000000246	3.502818293 Hartree
106	RY(1)H10 s(100.00%)	0.000000635	1.782439876 Hartree
107	RY(1)H11 s(100.00%)	0.000446623	0.490292240 Hartree
108	RY(1)H12 s(100.00%)	0.000608347	0.510802688 Hartree
109	RY(1)H13 s(100.00%)	0.000628042	0.509048496 Hartree
110	RY(1)H14 s(100.00%)	0.001113500	0.482792720 Hartree
111	RY(1)H15 s(100.00%)	0.001105681	0.496064096 Hartree
112	RY(1)H16 s(100.00%)	0.001097176	0.502798251 Hartree
113	RY(1)H17 s(100.00%)	0.001087247	0.487723600 Hartree
114	RY(1)H18 s(100.00%)	0.000624312	0.511113739 Hartree
115	RY(1)H19 s(100.00%)	0.000449800	0.490740512 Hartree
116		0.000644582	0.502105794 Hartree

Display Range		- / 116
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994166	-10.369349288 Hartree
2	CR(1)C2	2	1.999993827	-10.392256347 Hartree
3	CR(1)C3	3	1.999995698	-10.490762781 Hartree
4	CR(1)C4	4	1.999994282	-10.389302978 Hartree
5	CR(1)C8	5	1.999993823	-10.392833068 Hartree
6	CR(1)C9	6	1.999994163	-10.369238174 Hartree
7	BD(1)C1-C2	7, 8	1.896009486	-0.680724124 Hartree
8	BD(1)C1-H17	9, 10	1.992596546	-0.646421746 Hartree
9	BD(1)C1-H18	11, 12	1.972990326	-0.635322860 Hartree
10	BD(1)C1-H19	13, 14	1.992863987	-0.646392107 Hartree
11	BD(1)C2-C3	15, 16	1.984013563	-0.788352538 Hartree
12	BD(1)C2-H15	17, 18	1.971686522	-0.660889650 Hartree
13	BD(1)C2-H16	19, 20	1.961774843	-0.659753406 Hartree
14	BD(1)C3-C4	21, 22	1.987489796	-0.790460247 Hartree
15	BD(1)C3-C8	23, 24	1.983479950	-0.788161352 Hartree
16	BD(1)C4-H5	25, 26	1.984200384	-0.669511154 Hartree
17	BD(1)C4-H6	27, 28	1.911265214	-0.664128208 Hartree
18	BD(1)C4-H7	29, 30	1.958960634	-0.668273893 Hartree
19	BD(1)C8-C9	31, 32	1.894580049	-0.680707018 Hartree
20	BD(1)C8-H13	33, 34	1.970216053	-0.661402392 Hartree
21	BD(1)C8-H14	35, 36	1.964003028	-0.660927960 Hartree
22	BD(1)C9-H10	37, 38	1.971690095	-0.635154439 Hartree
23	BD(1)C9-H11	39, 40	1.992748179	-0.646158633 Hartree
24	BD(1)C9-H12	41, 42	1.992729403	-0.646423602 Hartree
25	LV(1)C3	41, 42	0.419370964	-0.317876418 Hartree
26	BD*(1)C1-C2		0.003260962	0.139769173 Hartree
27	BD*(1)C1-H17		0.005098272	0.298474201 Hartree
28	BD*(1)C1-H18		0.003948283	0.309924764 Hartree
29	BD*(1)C1-H19		0.005293441	0.296443743 Hartree
30	BD*(1)C2-C3		0.021263253	0.241396303 Hartree
31	BD*(1)C2-H15		0.011306305	0.278702222 Hartree
32	BD*(1)C2-H16		0.011691153	0.276346729 Hartree
33	BD*(1)C3-C4		0.015838196	0.229107714 Hartree
34	BD*(1)C3-C8		0.021075502	0.239833397 Hartree
35	BD*(1)C4-H5		0.005891480	0.278591952 Hartree
36	BD*(1)C4-H6		0.004096129	0.230962139 Hartree
37	BD*(1)C4-H7		0.004760780	0.262903104 Hartree
38	BD*(1)C8-C9		0.003387654	0.138810810 Hartree
39	BD*(1)C8-H13		0.011555955	0.279001959 Hartree
40	BD*(1)C8-H14		0.011501490	0.274785295 Hartree
41	BD*(1)C9-H10		0.003948846	0.309318856 Hartree
42	BD*(1)C9-H11		0.005284391	0.298901936 Hartree
43	BD*(1)C9-H12		0.005371499	0.297696270 Hartree
44	RY(1)C1	43	0.001583581	0.752410242 Hartree
45	RY(2)C1	44	0.001421729	0.746918473 Hartree
46	RY(3)C1	45	0.000195841	1.357083552 Hartree
47	RY(4)C1	46	0.000025950	1.064289230 Hartree
48	RY(5)C1	47	0.000013279	1.440537921 Hartree
49	RY(6)C1	48	0.000003701	1.735032792 Hartree
50	RY(7)C1	49	0.000000550	2.259944732 Hartree
51	RY(8)C1	50	0.000001322	1.761033804 Hartree
52	RY(9)C1	51	0.000000158	2.538465782 Hartree
53	RY(10)C1	52	0.000001137	2.163234066 Hartree
54	RY(1)C2	53	0.005262408	0.861430166 Hartree
55	RY(2)C2	54	0.000715680	1.438196159 Hartree
56	RY(3)C2	55	0.000378005	0.793608366 Hartree
57	RY(4)C2	56	0.000253119	1.458778674 Hartree
58	RY(5)C2	57	0.000119443	1.045484539 Hartree
59	RY(6)C2	58	0.000110356	1.925206663 Hartree
60	RY(7)C2	59	0.000037660	1.803788038 Hartree
61	RY(8)C2	60	0.000013330	1.913225054 Hartree
62	RY(9)C2	61	0.000008787	1.778969743 Hartree
63	RY(10)C2	62	0.000000538	3.337141401 Hartree
64	RY(1)C3	63	0.002732717	0.803258364 Hartree
65	RY(2)C3	64	0.002233138	0.834127139 Hartree
66	RY(3)C3	65	0.001330072	1.265197839 Hartree
67	RY(4)C3	66	0.000699888	1.428048362 Hartree
68	RY(5)C3	67	0.000572198	1.816383703 Hartree
69	RY(6)C3	68	0.000481737	1.868251496 Hartree
70	RY(7)C3	69	0.000454956	1.915903386 Hartree
71	RY(8)C3	70	0.000222426	0.830355566 Hartree
72	RY(9)C3	71	0.000017031	3.133613259 Hartree
73	RY(10)C3	72	0.000003291	2.639635228 Hartree
74	RY(1)C4	73	0.003711964	0.607213009 Hartree
75	RY(2)C4	74	0.000357826	0.772777409 Hartree
76	RY(3)C4	75	0.000222748	0.811274506 Hartree
77	RY(4)C4	76	0.000070648	1.740973949 Hartree
78	RY(5)C4	77	0.000026356	1.456455165 Hartree
79	RY(6)C4	78	0.000018481	1.767940919 Hartree
80	RY(7)C4	79	0.000008779	1.678229471 Hartree
81	RY(8)C4	80	0.000003829	1.709942643 Hartree
82	RY(9)C4	81	0.000000835	3.370275647 Hartree
83	RY(10)C4	82	0.000000321	1.794715078 Hartree
84	RY(1)H5	83	0.000551722	0.488183554 Hartree
85	RY(1)H6	84	0.000385010	0.500596012 Hartree
86	RY(1)H7	85	0.000484329	0.504636045 Hartree
87	RY(1)C8	86	0.005327775	0.870162174 Hartree
88	RY(2)C8	87	0.000728592	1.459547304 Hartree
89	RY(3)C8	88	0.000404436	0.778271302 Hartree
90	RY(4)C8	89	0.000246996	1.707293762 Hartree
91	RY(5)C8	90	0.000135534	1.246111398 Hartree
92	RY(6)C8	91	0.000055952	1.365844162 Hartree
93	RY(7)C8	92	0.000030741	1.908632236 Hartree
94	RY(8)C8	93	0.000020828	1.840542353 Hartree
95	RY(9)C8	94	0.000004343	2.037000390 Hartree
96	RY(10)C8	95	0.000000484	3.137795371 Hartree
97	RY(1)C9	96	0.001565914	0.778811484 Hartree
98	RY(2)C9	97	0.001489946	0.722437008 Hartree
99	RY(3)C9	98	0.000200050	1.369681157 Hartree
100	RY(4)C9	99	0.000022590	0.920833803 Hartree
101	RY(5)C9	100	0.000006871	1.534086305 Hartree
102	RY(6)C9	101	0.000003464	1.698118554 Hartree
103	RY(7)C9	102	0.000002082	1.886535522 Hartree
104	RY(8)C9	103	0.000001763	1.627661429 Hartree
105	RY(9)C9	104	0.000000246	3.502818293 Hartree
106	RY(10)C9	105	0.000000635	1.782439876 Hartree
107	RY(1)H10	106	0.000446623	0.490292240 Hartree
108	RY(1)H11	107	0.000608347	0.510802688 Hartree
109	RY(1)H12	108	0.000628042	0.509048496 Hartree
110	RY(1)H13	109	0.001113500	0.482792720 Hartree
111	RY(1)H14	110	0.001105681	0.496064096 Hartree
112	RY(1)H15	111	0.001097176	0.502798251 Hartree
113	RY(1)H16	112	0.001087247	0.487723600 Hartree
114	RY(1)H17	113	0.000624312	0.511113739 Hartree
115	RY(1)H18	114	0.000449800	0.490740512 Hartree
116	RY(1)H19	115	0.000644582	0.502105794 Hartree

ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS