WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H15N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-292.41437463 Hartree
Dipole Moment	0.8197 Debye
Server	batch (116101)
CPU time	36.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.3919954	0.11314478765
b	1.8749918	0.06254299433
c	1.5713102	0.05241326651

Atom	Symbol	Charge
1	C	0.048261
2	C	-0.445388
3	H	0.137736
4	H	0.144045
5	H	0.137169
6	C	-0.433476
7	H	0.150865
8	H	0.132058
9	H	0.141624
10	N	-0.559798
11	C	0.055020
12	C	-0.449674
13	H	0.156487
14	H	0.143879
15	H	0.140140
16	C	-0.446437
17	H	0.129877
18	H	0.135499
19	H	0.146067
20	H	0.127133
21	H	0.286975
22	H	0.121939

Display Range		- / 135
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.30379 Hartree
2	-	2	-10.20907 Hartree
3	-	2	-10.20871 Hartree
4	-	2	-10.16882 Hartree
5	-	2	-10.16847 Hartree
6	-	2	-10.16778 Hartree
7	-	2	-10.16253 Hartree
8	-	2	-0.88885 Hartree
9	-	2	-0.77477 Hartree
10	-	2	-0.72950 Hartree
11	-	2	-0.68320 Hartree
12	-	2	-0.67150 Hartree
13	-	2	-0.59546 Hartree
14	-	2	-0.53872 Hartree
15	-	2	-0.49607 Hartree
16	-	2	-0.43979 Hartree
17	-	2	-0.43631 Hartree
18	-	2	-0.42498 Hartree
19	-	2	-0.41027 Hartree
20	-	2	-0.39318 Hartree
21	-	2	-0.38746 Hartree
22	-	2	-0.37653 Hartree
23	-	2	-0.36650 Hartree
24	-	2	-0.35910 Hartree
25	-	2	-0.34524 Hartree
26	-	2	-0.33025 Hartree
27	-	2	-0.31982 Hartree
28	-	2	-0.30743 Hartree
29	-	2	-0.20421 Hartree
30	-	0	0.06951 Hartree
31	-	0	0.10345 Hartree
32	-	0	0.12271 Hartree
33	-	0	0.13459 Hartree
34	-	0	0.14504 Hartree
35	-	0	0.14960 Hartree
36	-	0	0.15518 Hartree
37	-	0	0.16878 Hartree
38	-	0	0.18052 Hartree
39	-	0	0.18559 Hartree
40	-	0	0.18876 Hartree
41	-	0	0.19594 Hartree
42	-	0	0.20603 Hartree
43	-	0	0.21212 Hartree
44	-	0	0.22173 Hartree
45	-	0	0.23239 Hartree
46	-	0	0.23527 Hartree
47	-	0	0.24366 Hartree
48	-	0	0.27708 Hartree
49	-	0	0.28789 Hartree
50	-	0	0.32921 Hartree
51	-	0	0.48426 Hartree
52	-	0	0.50191 Hartree
53	-	0	0.51338 Hartree
54	-	0	0.54371 Hartree
55	-	0	0.54919 Hartree
56	-	0	0.55083 Hartree
57	-	0	0.57053 Hartree
58	-	0	0.60904 Hartree
59	-	0	0.65277 Hartree
60	-	0	0.66650 Hartree
61	-	0	0.67018 Hartree
62	-	0	0.71662 Hartree
63	-	0	0.72048 Hartree
64	-	0	0.74454 Hartree
65	-	0	0.76189 Hartree
66	-	0	0.78509 Hartree
67	-	0	0.79419 Hartree
68	-	0	0.82982 Hartree
69	-	0	0.86142 Hartree
70	-	0	0.88161 Hartree
71	-	0	0.89240 Hartree
72	-	0	0.90164 Hartree
73	-	0	0.90390 Hartree
74	-	0	0.91050 Hartree
75	-	0	0.91344 Hartree
76	-	0	0.92765 Hartree
77	-	0	0.93148 Hartree
78	-	0	0.93671 Hartree
79	-	0	0.94894 Hartree
80	-	0	0.96123 Hartree
81	-	0	0.97447 Hartree
82	-	0	0.99134 Hartree
83	-	0	1.01119 Hartree
84	-	0	1.05479 Hartree
85	-	0	1.05826 Hartree
86	-	0	1.10904 Hartree
87	-	0	1.13967 Hartree
88	-	0	1.19206 Hartree
89	-	0	1.33779 Hartree
90	-	0	1.39119 Hartree
91	-	0	1.41061 Hartree
92	-	0	1.44694 Hartree
93	-	0	1.52619 Hartree
94	-	0	1.57246 Hartree
95	-	0	1.64936 Hartree
96	-	0	1.68437 Hartree
97	-	0	1.73091 Hartree
98	-	0	1.78252 Hartree
99	-	0	1.78961 Hartree
100	-	0	1.79962 Hartree
101	-	0	1.80544 Hartree
102	-	0	1.85461 Hartree
103	-	0	1.91350 Hartree
104	-	0	1.96274 Hartree
105	-	0	2.03166 Hartree
106	-	0	2.04919 Hartree
107	-	0	2.06437 Hartree
108	-	0	2.06917 Hartree
109	-	0	2.11135 Hartree
110	-	0	2.14701 Hartree
111	-	0	2.15266 Hartree
112	-	0	2.18157 Hartree
113	-	0	2.23782 Hartree
114	-	0	2.26025 Hartree
115	-	0	2.26787 Hartree
116	-	0	2.29364 Hartree
117	-	0	2.30725 Hartree
118	-	0	2.31865 Hartree
119	-	0	2.42922 Hartree
120	-	0	2.44301 Hartree
121	-	0	2.48452 Hartree
122	-	0	2.50775 Hartree
123	-	0	2.54674 Hartree
124	-	0	2.59383 Hartree
125	-	0	2.67584 Hartree
126	-	0	2.76280 Hartree
127	-	0	2.80811 Hartree
128	-	0	2.84833 Hartree
129	-	0	3.89286 Hartree
130	-	0	4.19563 Hartree
131	-	0	4.21026 Hartree
132	-	0	4.26834 Hartree
133	-	0	4.33686 Hartree
134	-	0	4.54920 Hartree
135	-	0	4.57749 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.06374
2	C	-0.69491
3	H	0.22908
4	H	0.22149
5	H	0.23147
6	C	-0.68159
7	H	0.23960
8	H	0.22686
9	H	0.22207
10	N	-0.71447
11	C	-0.06254
12	C	-0.68576
13	H	0.24017
14	H	0.22057
15	H	0.23366
16	C	-0.69205
17	H	0.22430
18	H	0.22922
19	H	0.22476
20	H	0.23693
21	H	0.37830
22	H	0.23658

Display Range		- / 135
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996900	-10.209045725 Hartree
2	C1 Val(2s)	0.956868164	-0.130797041 Hartree
3	C1 Ryd(3s)	0.001172128	1.472479222 Hartree
4	C1 Ryd(4s)	0.000057445	4.408857849 Hartree
5	C1 Val(2p)	0.946968050	-0.030455191 Hartree
6	C1 Ryd(3p)	0.002172306	0.762273140 Hartree
7	C1 Val(2p)	1.048397634	-0.040887564 Hartree
8	C1 Ryd(3p)	0.002728799	0.737578072 Hartree
9	C1 Val(2p)	1.095477983	-0.047119477 Hartree
10	C1 Ryd(3p)	0.004481098	0.793469689 Hartree
11	C1 Ryd(3d)	0.001105113	2.141918247 Hartree
12	C1 Ryd(3d)	0.001434534	2.204971904 Hartree
13	C1 Ryd(3d)	0.001260718	2.246196988 Hartree
14	C1 Ryd(3d)	0.001000799	2.150051604 Hartree
15	C1 Ryd(3d)	0.000623105	2.033590006 Hartree
16	C2 Cor(1s)	1.999997220	-10.168451180 Hartree
17	C2 Val(2s)	1.111133416	-0.177181173 Hartree
18	C2 Ryd(3s)	0.000456889	1.374797401 Hartree
19	C2 Ryd(4s)	0.000020776	4.177204144 Hartree
20	C2 Val(2p)	1.240194075	-0.075367428 Hartree
21	C2 Ryd(3p)	0.001459047	0.765583268 Hartree
22	C2 Val(2p)	1.169046145	-0.062908758 Hartree
23	C2 Ryd(3p)	0.001566096	0.657065437 Hartree
24	C2 Val(2p)	1.165757204	-0.060079392 Hartree
25	C2 Ryd(3p)	0.001021374	0.617927069 Hartree
26	C2 Ryd(3d)	0.000753078	2.004813295 Hartree
27	C2 Ryd(3d)	0.000909524	2.029338246 Hartree
28	C2 Ryd(3d)	0.000926603	2.177995587 Hartree
29	C2 Ryd(3d)	0.000957707	2.083974394 Hartree
30	C2 Ryd(3d)	0.000709495	2.002749747 Hartree
31	H3 Val(1s)	0.769826158	0.104035788 Hartree
32	H3 Ryd(2s)	0.001098526	0.700130925 Hartree
33	H4 Val(1s)	0.777514464	0.101153723 Hartree
34	H4 Ryd(2s)	0.000995061	0.757496421 Hartree
35	H5 Val(1s)	0.767491998	0.102257665 Hartree
36	H5 Ryd(2s)	0.001035956	0.675000387 Hartree
37	C6 Cor(1s)	1.999997186	-10.162502997 Hartree
38	C6 Val(2s)	1.107607203	-0.169981419 Hartree
39	C6 Ryd(3s)	0.000485024	1.360390947 Hartree
40	C6 Ryd(4s)	0.000024527	4.204847699 Hartree
41	C6 Val(2p)	1.196545032	-0.062622764 Hartree
42	C6 Ryd(3p)	0.001745810	0.708336408 Hartree
43	C6 Val(2p)	1.139662531	-0.051675645 Hartree
44	C6 Ryd(3p)	0.001462543	0.626507355 Hartree
45	C6 Val(2p)	1.228228286	-0.062379444 Hartree
46	C6 Ryd(3p)	0.001584079	0.690301273 Hartree
47	C6 Ryd(3d)	0.000603099	2.045114918 Hartree
48	C6 Ryd(3d)	0.000695974	2.002681797 Hartree
49	C6 Ryd(3d)	0.001378017	2.197806421 Hartree
50	C6 Ryd(3d)	0.000898461	2.075263770 Hartree
51	C6 Ryd(3d)	0.000667508	2.010263190 Hartree
52	H7 Val(1s)	0.759002093	0.121166208 Hartree
53	H7 Ryd(2s)	0.001402114	0.679993417 Hartree
54	H8 Val(1s)	0.772299195	0.104351532 Hartree
55	H8 Ryd(2s)	0.000837277	0.679801038 Hartree
56	H9 Val(1s)	0.776957631	0.109010147 Hartree
57	H9 Ryd(2s)	0.000969735	0.756169242 Hartree
58	N10 Cor(1s)	1.999998961	-14.303763465 Hartree
59	N10 Val(2s)	1.325244610	-0.398201129 Hartree
60	N10 Ryd(3s)	0.000968383	1.547765228 Hartree
61	N10 Ryd(4s)	0.000014601	3.842781504 Hartree
62	N10 Val(2p)	1.245840515	-0.135760340 Hartree
63	N10 Ryd(3p)	0.001748497	1.093265545 Hartree
64	N10 Val(2p)	1.693033772	-0.184971042 Hartree
65	N10 Ryd(3p)	0.005257403	1.060830646 Hartree
66	N10 Val(2p)	1.433708617	-0.165937972 Hartree
67	N10 Ryd(3p)	0.002956615	0.959404265 Hartree
68	N10 Ryd(3d)	0.000805755	2.041544103 Hartree
69	N10 Ryd(3d)	0.001191336	2.323345700 Hartree
70	N10 Ryd(3d)	0.002019045	2.175474659 Hartree
71	N10 Ryd(3d)	0.001450394	2.237002961 Hartree
72	N10 Ryd(3d)	0.000229439	1.929450687 Hartree
73	C11 Cor(1s)	1.999996901	-10.208687373 Hartree
74	C11 Val(2s)	0.956098859	-0.129765107 Hartree
75	C11 Ryd(3s)	0.001111683	1.471616037 Hartree
76	C11 Ryd(4s)	0.000058308	4.411350732 Hartree
77	C11 Val(2p)	0.953237584	-0.028338907 Hartree
78	C11 Ryd(3p)	0.003495318	0.763167243 Hartree
79	C11 Val(2p)	1.043304547	-0.041916462 Hartree
80	C11 Ryd(3p)	0.001894653	0.744752141 Hartree
81	C11 Val(2p)	1.093763388	-0.048212794 Hartree
82	C11 Ryd(3p)	0.004105003	0.783319012 Hartree
83	C11 Ryd(3d)	0.001241072	2.122669685 Hartree
84	C11 Ryd(3d)	0.001631115	2.216702066 Hartree
85	C11 Ryd(3d)	0.001086027	2.252087469 Hartree
86	C11 Ryd(3d)	0.000943880	2.172423849 Hartree
87	C11 Ryd(3d)	0.000570321	2.015339507 Hartree
88	C12 Cor(1s)	1.999997202	-10.168794007 Hartree
89	C12 Val(2s)	1.104245434	-0.174451601 Hartree
90	C12 Ryd(3s)	0.000404865	1.358608113 Hartree
91	C12 Ryd(4s)	0.000025208	4.200272596 Hartree
92	C12 Val(2p)	1.241826510	-0.074862894 Hartree
93	C12 Ryd(3p)	0.001864138	0.769571075 Hartree
94	C12 Val(2p)	1.166049134	-0.062164887 Hartree
95	C12 Ryd(3p)	0.001535025	0.652837260 Hartree
96	C12 Val(2p)	1.164466619	-0.058667278 Hartree
97	C12 Ryd(3p)	0.001083705	0.626237834 Hartree
98	C12 Ryd(3d)	0.000728718	2.008617831 Hartree
99	C12 Ryd(3d)	0.000952945	2.045306181 Hartree
100	C12 Ryd(3d)	0.000989120	2.189797964 Hartree
101	C12 Ryd(3d)	0.000931408	2.079142116 Hartree
102	C12 Ryd(3d)	0.000655220	1.992058442 Hartree
103	H13 Val(1s)	0.758467631	0.115929241 Hartree
104	H13 Ryd(2s)	0.001362772	0.707448073 Hartree
105	H14 Val(1s)	0.778420492	0.100719709 Hartree
106	H14 Ryd(2s)	0.001011952	0.761603660 Hartree
107	H15 Val(1s)	0.765601546	0.104353682 Hartree
108	H15 Ryd(2s)	0.000739211	0.674522855 Hartree
109	C16 Cor(1s)	1.999997216	-10.167758894 Hartree
110	C16 Val(2s)	1.112702867	-0.177583025 Hartree
111	C16 Ryd(3s)	0.000474868	1.370392055 Hartree
112	C16 Ryd(4s)	0.000019563	4.172152671 Hartree
113	C16 Val(2p)	1.205069391	-0.069446331 Hartree
114	C16 Ryd(3p)	0.001254995	0.691932974 Hartree
115	C16 Val(2p)	1.145211743	-0.057400820 Hartree
116	C16 Ryd(3p)	0.001418976	0.626179374 Hartree
117	C16 Val(2p)	1.220196244	-0.068940610 Hartree
118	C16 Ryd(3p)	0.001455077	0.682853510 Hartree
119	C16 Ryd(3d)	0.000562847	2.033123972 Hartree
120	C16 Ryd(3d)	0.000727622	2.008126773 Hartree
121	C16 Ryd(3d)	0.001392366	2.189957071 Hartree
122	C16 Ryd(3d)	0.000963405	2.073303841 Hartree
123	C16 Ryd(3d)	0.000605787	1.985825701 Hartree
124	H17 Val(1s)	0.774637924	0.098620958 Hartree
125	H17 Ryd(2s)	0.001065863	0.676071941 Hartree
126	H18 Val(1s)	0.769568457	0.100939520 Hartree
127	H18 Ryd(2s)	0.001211354	0.674512666 Hartree
128	H19 Val(1s)	0.774134496	0.107091107 Hartree
129	H19 Ryd(2s)	0.001107359	0.752335250 Hartree
130	H20 Val(1s)	0.760963058	0.114393555 Hartree
131	H20 Ryd(2s)	0.002106123	0.665617825 Hartree
132	H21 Val(1s)	0.619498670	0.154796833 Hartree
133	H21 Ryd(2s)	0.002199904	0.704036458 Hartree
134	H22 Val(1s)	0.761471250	0.109885295 Hartree
135	H22 Ryd(2s)	0.001948199	0.663229517 Hartree

Display Range		- / 135
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996900	-10.209045725 Hartree
2	CR(1)C2 s(100.00%)	1.999997220	-10.168451180 Hartree
3	CR(1)C6 s(100.00%)	1.999997186	-10.162502997 Hartree
4	CR(1)N10 s(100.00%)	1.999998961	-14.303763465 Hartree
5	CR(1)C11 s(100.00%)	1.999996901	-10.208687373 Hartree
6	CR(1)C12 s(100.00%)	1.999997202	-10.168794007 Hartree
7	CR(1)C16 s(100.00%)	1.999997216	-10.167758894 Hartree
8	LP(1)N10 s(13.46%)p6.42(86.48%)d0.00(0.06%)	1.916036197	-0.230486225 Hartree
9	BD(1)C1(C2) 1s(27.58%)p2.62(72.37%)d0.00(0.05%)	1.006632769	-0.061262555 Hartree
10	BD(1)C2(C1) 2s(28.70%)p2.48(71.25%)d0.00(0.05%)	1.016048097	-0.056401554 Hartree
11	BD(1)C1(C6) 1s(27.09%)p2.69(72.86%)d0.00(0.05%)	1.011667718	-0.059307581 Hartree
12	BD(1)C6(C1) 6s(28.61%)p2.49(71.34%)d0.00(0.05%)	0.996701904	-0.048495382 Hartree
13	BD(1)C1(N10) 1s(23.72%)p3.21(76.17%)d0.00(0.12%)	0.809414469	-0.009479221 Hartree
14	BD(1)N10(C1) 10s(32.03%)p2.12(67.89%)d0.00(0.08%)	1.208930045	-0.208998348 Hartree
15	BD(1)C1(H22) 1s(21.65%)p3.61(78.24%)d0.00(0.10%)	1.225115087	-0.097885990 Hartree
16	BD(1)H22(C1) 22s(100.00%)	0.761464213	0.111664547 Hartree
17	BD(1)C2(H3) 2s(23.88%)p3.18(76.04%)d0.00(0.09%)	1.226305079	-0.100930648 Hartree
18	BD(1)H3(C2) 3s(100.00%)	0.769825889	0.104384021 Hartree
19	BD(1)C2(H4) 2s(23.77%)p3.20(76.14%)d0.00(0.09%)	1.221805446	-0.101689569 Hartree
20	BD(1)H4(C2) 4s(100.00%)	0.777513079	0.101939274 Hartree
21	BD(1)C2(H5) 2s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.226670483	-0.100833209 Hartree
22	BD(1)H5(C2) 5s(100.00%)	0.767491240	0.102836504 Hartree
23	BD(1)C6(H7) 6s(24.02%)p3.16(75.90%)d0.00(0.08%)	1.236570465	-0.093352012 Hartree
24	BD(1)H7(C6) 7s(100.00%)	0.759001105	0.121837627 Hartree
25	BD(1)C6(H8) 6s(23.43%)p3.26(76.48%)d0.00(0.09%)	1.220674266	-0.094233683 Hartree
26	BD(1)H8(C6) 8s(100.00%)	0.772299109	0.104545862 Hartree
27	BD(1)C6(H9) 6s(23.92%)p3.18(76.00%)d0.00(0.09%)	1.222831742	-0.094353589 Hartree
28	BD(1)H9(C6) 9s(100.00%)	0.776956869	0.109592702 Hartree
29	BD(1)N10(C11) 10s(32.19%)p2.10(67.73%)d0.00(0.08%)	1.208542009	-0.208807175 Hartree
30	BD(1)C11(N10) 11s(23.71%)p3.21(76.18%)d0.00(0.12%)	0.809934235	-0.008396956 Hartree
31	BD(1)N10(H21) 10s(22.23%)p3.49(77.63%)d0.01(0.14%)	1.372488824	-0.228379987 Hartree
32	BD(1)H21(N10) 21s(100.00%)	0.619486527	0.157728972 Hartree
33	BD(1)C11(C12) 11s(27.22%)p2.67(72.73%)d0.00(0.05%)	1.006618078	-0.059119994 Hartree
34	BD(1)C12(C11) 12s(28.65%)p2.49(71.29%)d0.00(0.06%)	0.995750037	-0.052467381 Hartree
35	BD(1)C11(C16) 11s(27.31%)p2.66(72.63%)d0.00(0.05%)	1.005909961	-0.061612627 Hartree
36	BD(1)C16(C11) 16s(28.78%)p2.47(71.17%)d0.00(0.05%)	1.015615982	-0.057038967 Hartree
37	BD(1)C11(H20) 11s(21.79%)p3.58(78.11%)d0.00(0.10%)	1.229283272	-0.097760145 Hartree
38	BD(1)H20(C11) 20s(100.00%)	0.760951026	0.116727875 Hartree
39	BD(1)C12(H13) 12s(24.13%)p3.14(75.78%)d0.00(0.08%)	1.237771316	-0.100013078 Hartree
40	BD(1)H13(C12) 13s(100.00%)	0.758466366	0.116696249 Hartree
41	BD(1)C12(H14) 12s(23.71%)p3.21(76.20%)d0.00(0.09%)	1.221308647	-0.101391171 Hartree
42	BD(1)H14(C12) 14s(100.00%)	0.778418742	0.101600804 Hartree
43	BD(1)C12(H15) 12s(23.48%)p3.26(76.43%)d0.00(0.09%)	1.226606131	-0.099784495 Hartree
44	BD(1)H15(C12) 15s(100.00%)	0.765601518	0.104465737 Hartree
45	BD(1)C16(H17) 16s(23.50%)p3.25(76.41%)d0.00(0.09%)	1.220870828	-0.100545722 Hartree
46	BD(1)H17(C16) 17s(100.00%)	0.774637720	0.098919326 Hartree
47	BD(1)C16(H18) 16s(23.58%)p3.24(76.33%)d0.00(0.09%)	1.225197091	-0.100611766 Hartree
48	BD(1)H18(C16) 18s(100.00%)	0.769567350	0.101637789 Hartree
49	BD(1)C16(H19) 16s(24.11%)p3.14(75.81%)d0.00(0.09%)	1.226160556	-0.099759002 Hartree
50	BD(1)H19(C16) 19s(100.00%)	0.774133407	0.107790306 Hartree
51	RY(1)C1 s(0.80%)p99.99(92.14%)d8.87(7.06%)	0.004272875	1.037946656 Hartree
52	RY(2)C1 s(0.48%)p99.99(84.83%)d30.44(14.69%)	0.003215924	0.949510257 Hartree
53	RY(3)C1 s(9.90%)p6.09(60.25%)d3.02(29.85%)	0.001117636	1.286629038 Hartree
54	RY(4)C1 s(0.17%)p99.99(31.71%)d99.99(68.12%)	0.000941948	1.733331853 Hartree
55	RY(5)C1 s(43.54%)p0.04(1.83%)d1.25(54.63%)	0.000484856	1.942014578 Hartree
56	RY(6)C1 s(2.55%)p3.99(10.17%)d34.24(87.28%)	0.000394067	1.903389193 Hartree
57	RY(7)C1 s(33.19%)p0.29(9.54%)d1.73(57.27%)	0.000260002	1.848541050 Hartree
58	RY(8)C1 s(0.72%)p1.49(1.08%)d99.99(98.19%)	0.000184060	1.988993357 Hartree
59	RY(9)C1 s(55.94%)p0.09(4.77%)d0.70(39.30%)	0.000043586	3.371814174 Hartree
60	RY(10)C1 s(52.68%)p0.08(4.03%)d0.82(43.30%)	0.000002880	2.867892641 Hartree
61	RY(1)C2 s(4.64%)p18.61(86.37%)d1.94(9.00%)	0.002112103	0.937787015 Hartree
62	RY(2)C2 s(0.05%)p99.99(87.46%)d99.99(12.50%)	0.001193765	0.949846942 Hartree
63	RY(3)C2 s(56.01%)p0.58(32.71%)d0.20(11.27%)	0.000539921	1.249411562 Hartree
64	RY(4)C2 s(20.23%)p0.87(17.60%)d3.07(62.17%)	0.000148741	1.762427276 Hartree
65	RY(5)C2 s(17.20%)p3.22(55.40%)d1.59(27.40%)	0.000058298	1.216601024 Hartree
66	RY(6)C2 s(0.10%)p7.95(0.80%)d99.99(99.10%)	0.000014420	1.953070155 Hartree
67	RY(7)C2 s(1.96%)p4.80(9.38%)d45.35(88.67%)	0.000010126	1.810546957 Hartree
68	RY(8)C2 s(20.12%)p0.05(1.07%)d3.92(78.81%)	0.000002925	2.338394969 Hartree
69	RY(9)C2 s(76.95%)p0.03(2.22%)d0.27(20.83%)	0.000000765	3.613871073 Hartree
70	RY(10)C2 s(2.77%)p2.62(7.28%)d32.43(89.95%)	0.000001261	2.043809844 Hartree
71	RY(1)H3 s(100.00%)	0.001098795	0.699782692 Hartree
72	RY(1)H4 s(100.00%)	0.000996446	0.756710871 Hartree
73	RY(1)H5 s(100.00%)	0.001036715	0.674421548 Hartree
74	RY(1)C6 s(0.89%)p99.99(92.57%)d7.35(6.54%)	0.002379761	0.878610667 Hartree
75	RY(2)C6 s(2.85%)p29.87(85.19%)d4.19(11.96%)	0.001666494	0.929266055 Hartree
76	RY(3)C6 s(63.51%)p0.45(28.45%)d0.13(8.04%)	0.000565902	1.262498497 Hartree
77	RY(4)C6 s(13.81%)p1.74(23.98%)d4.50(62.21%)	0.000096885	1.802579973 Hartree
78	RY(5)C6 s(17.02%)p2.93(49.85%)d1.95(33.13%)	0.000074936	1.311437485 Hartree
79	RY(6)C6 s(1.50%)p3.57(5.35%)d62.23(93.16%)	0.000011608	1.828106794 Hartree
80	RY(7)C6 s(2.40%)p0.87(2.09%)d39.86(95.51%)	0.000008773	1.966556356 Hartree
81	RY(8)C6 s(14.66%)p0.18(2.62%)d5.64(82.72%)	0.000003290	2.173567100 Hartree
82	RY(9)C6 s(1.46%)p3.88(5.65%)d63.79(92.90%)	0.000001373	2.101565031 Hartree
83	RY(10)C6 s(81.93%)p0.06(4.55%)d0.16(13.52%)	0.000000694	3.651101215 Hartree
84	RY(1)H7 s(100.00%)	0.001403101	0.679321999 Hartree
85	RY(1)H8 s(100.00%)	0.000837363	0.679606707 Hartree
86	RY(1)H9 s(100.00%)	0.000970496	0.755586687 Hartree
87	RY(1)N10 s(5.24%)p17.72(92.89%)d0.36(1.87%)	0.005028630	0.971514811 Hartree
88	RY(2)N10 s(3.62%)p22.31(80.69%)d4.34(15.69%)	0.001710994	1.311482724 Hartree
89	RY(3)N10 s(58.86%)p0.49(28.70%)d0.21(12.44%)	0.000738816	1.617186518 Hartree
90	RY(4)N10 s(29.68%)p1.68(49.85%)d0.69(20.47%)	0.000709707	1.600716852 Hartree
91	RY(5)N10 s(0.18%)p4.99(0.88%)d99.99(98.95%)	0.000215784	1.975235608 Hartree
92	RY(6)N10 s(0.04%)p99.99(30.79%)d99.99(69.17%)	0.000035305	1.784267582 Hartree
93	RY(7)N10 s(3.91%)p0.89(3.49%)d23.67(92.60%)	0.000014564	1.913829437 Hartree
94	RY(8)N10 s(37.24%)p0.04(1.60%)d1.64(61.16%)	0.000010487	2.684907584 Hartree
95	RY(9)N10 s(50.66%)p0.02(1.19%)d0.95(48.15%)	0.000004677	3.002413298 Hartree
96	RY(10)N10 s(10.66%)p0.95(10.18%)d7.43(79.16%)	0.000002945	2.341112137 Hartree
97	RY(1)C11 s(0.47%)p99.99(88.10%)d24.09(11.43%)	0.004136528	1.117778174 Hartree
98	RY(2)C11 s(0.58%)p99.99(87.38%)d20.65(12.04%)	0.003251863	0.860244477 Hartree
99	RY(3)C11 s(0.09%)p99.99(64.36%)d99.99(35.55%)	0.001217306	1.300065118 Hartree
100	RY(4)C11 s(1.49%)p23.57(35.14%)d42.50(63.37%)	0.000813387	1.653832663 Hartree
101	RY(5)C11 s(6.38%)p0.83(5.27%)d13.85(88.35%)	0.000454489	2.129367264 Hartree
102	RY(6)C11 s(66.38%)p0.05(3.08%)d0.46(30.54%)	0.000433543	1.724779945 Hartree
103	RY(7)C11 s(9.92%)p0.46(4.58%)d8.62(85.51%)	0.000267843	1.963489420 Hartree
104	RY(8)C11 s(2.09%)p1.17(2.45%)d45.63(95.46%)	0.000174559	1.990862180 Hartree
105	RY(9)C11 s(61.62%)p0.08(5.07%)d0.54(33.31%)	0.000044411	3.493843329 Hartree
106	RY(10)C11 s(50.94%)p0.10(4.93%)d0.87(44.13%)	0.000002283	2.697821622 Hartree
107	RY(1)C12 s(1.07%)p83.85(89.65%)d8.68(9.28%)	0.002148192	0.942167630 Hartree
108	RY(2)C12 s(4.26%)p19.77(84.22%)d2.70(11.52%)	0.001544012	0.953909029 Hartree
109	RY(3)C12 s(58.17%)p0.51(29.76%)d0.21(12.07%)	0.000424181	1.290772364 Hartree
110	RY(4)C12 s(29.09%)p2.29(66.50%)d0.15(4.41%)	0.000101327	1.114538600 Hartree
111	RY(5)C12 s(3.40%)p2.85(9.69%)d25.59(86.92%)	0.000065056	1.900667360 Hartree
112	RY(6)C12 s(0.11%)p18.81(2.12%)d99.99(97.77%)	0.000017346	1.908009921 Hartree
113	RY(7)C12 s(4.29%)p1.66(7.11%)d20.66(88.60%)	0.000013293	1.862145770 Hartree
114	RY(8)C12 s(0.18%)p35.62(6.48%)d99.99(93.33%)	0.000005877	2.020267318 Hartree
115	RY(9)C12 s(18.20%)p0.06(1.04%)d4.44(80.75%)	0.000002128	2.255935768 Hartree
116	RY(10)C12 s(81.26%)p0.05(3.70%)d0.19(15.04%)	0.000000505	3.657545118 Hartree
117	RY(1)H13 s(100.00%)	0.001364036	0.706681066 Hartree
118	RY(1)H14 s(100.00%)	0.001013702	0.760722565 Hartree
119	RY(1)H15 s(100.00%)	0.000739239	0.674410800 Hartree
120	RY(1)C16 s(5.30%)p16.53(87.65%)d1.33(7.04%)	0.002099517	0.894535933 Hartree
121	RY(2)C16 s(0.02%)p99.99(87.00%)d99.99(12.97%)	0.001342879	0.921489108 Hartree
122	RY(3)C16 s(56.37%)p0.48(27.19%)d0.29(16.44%)	0.000563167	1.323179512 Hartree
123	RY(4)C16 s(21.49%)p0.76(16.42%)d2.89(62.09%)	0.000129574	1.817857397 Hartree
124	RY(5)C16 s(11.60%)p5.34(61.93%)d2.28(26.47%)	0.000050801	1.091160706 Hartree
125	RY(6)C16 s(3.46%)p2.31(8.00%)d25.57(88.54%)	0.000011788	1.823881236 Hartree
126	RY(7)C16 s(4.07%)p0.11(0.43%)d23.44(95.49%)	0.000007708	2.044968164 Hartree
127	RY(8)C16 s(7.43%)p0.59(4.42%)d11.87(88.16%)	0.000004577	1.995969562 Hartree
128	RY(9)C16 s(13.88%)p0.33(4.51%)d5.88(81.61%)	0.000001056	2.360192442 Hartree
129	RY(10)C16 s(76.41%)p0.04(2.72%)d0.27(20.86%)	0.000000228	3.545198553 Hartree
130	RY(1)H17 s(100.00%)	0.001066067	0.675773573 Hartree
131	RY(1)H18 s(100.00%)	0.001212462	0.673814396 Hartree
132	RY(1)H19 s(100.00%)	0.001108448	0.751636051 Hartree
133	RY(1)H20 s(100.00%)	0.002118155	0.663283505 Hartree
134	RY(1)H21 s(100.00%)	0.002212047	0.701104320 Hartree
135	RY(1)H22 s(100.00%)	0.001955237	0.661450265 Hartree

Display Range		- / 135
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	865	1.999996900	-10.209045725 Hartree
2	CR(1)C2	866	1.999997220	-10.168451180 Hartree
3	CR(1)C6	867	1.999997186	-10.162502997 Hartree
4	CR(1)N10	868	1.999998961	-14.303763465 Hartree
5	CR(1)C11	869	1.999996901	-10.208687373 Hartree
6	CR(1)C12	870	1.999997202	-10.168794007 Hartree
7	CR(1)C16	871	1.999997216	-10.167758894 Hartree
8	LP(1)N10	872	1.916036197	-0.230486225 Hartree
9	BD(1)C1-C2	873, 874	1.989841415	-0.503358837 Hartree
10	BD(1)C1-C6	875, 876	1.985667138	-0.498950468 Hartree
11	BD(1)C1-N10	877, 878	1.987616509	-0.594939482 Hartree
12	BD(1)C1-H22	879, 880	1.970270147	-0.448385033 Hartree
13	BD(1)C2-H3	881, 882	1.990354139	-0.456899502 Hartree
14	BD(1)C2-H4	883, 884	1.990500449	-0.458124608 Hartree
15	BD(1)C2-H5	885, 886	1.987131177	-0.455718916 Hartree
16	BD(1)C6-H7	887, 888	1.989797266	-0.446995521 Hartree
17	BD(1)C6-H8	889, 890	1.987635213	-0.451211854 Hartree
18	BD(1)C6-H9	891, 892	1.990995683	-0.452873165 Hartree
19	BD(1)N10-C11	893, 894	1.988022736	-0.596735841 Hartree
20	BD(1)N10-H21	895, 896	1.981139325	-0.543395161 Hartree
21	BD(1)C11-C12	897, 898	1.984922989	-0.505963313 Hartree
22	BD(1)C11-C16	899, 900	1.989086064	-0.501872739 Hartree
23	BD(1)C11-H20	901, 902	1.969562576	-0.444496283 Hartree
24	BD(1)C12-H13	903, 904	1.989743719	-0.453632352 Hartree
25	BD(1)C12-H14	905, 906	1.990300124	-0.458009197 Hartree
26	BD(1)C12-H15	907, 908	1.987208056	-0.455582556 Hartree
27	BD(1)C16-H17	909, 910	1.989867613	-0.456846297 Hartree
28	BD(1)C16-H18	911, 912	1.987719466	-0.455588852 Hartree
29	BD(1)C16-H19	913, 914	1.991337460	-0.457572228 Hartree
30	BD*(1)C1-C2		0.032839450	0.385694728 Hartree
31	BD*(1)C1-C6		0.022702483	0.391147505 Hartree
32	BD*(1)C1-N10		0.030728005	0.376461913 Hartree
33	BD*(1)C1-H22		0.016309153	0.462163590 Hartree
34	BD*(1)C2-H3		0.005776829	0.460352875 Hartree
35	BD*(1)C2-H4		0.008818076	0.458374313 Hartree
36	BD*(1)C2-H5		0.007030546	0.457722211 Hartree
37	BD*(1)C6-H7		0.005774304	0.475481136 Hartree
38	BD*(1)C6-H8		0.005338162	0.461524033 Hartree
39	BD*(1)C6-H9		0.008792929	0.468112278 Hartree
40	BD*(1)N10-C11		0.030453508	0.379531710 Hartree
41	BD*(1)N10-H21		0.010836027	0.472744147 Hartree
42	BD*(1)C11-C12		0.017445125	0.394375938 Hartree
43	BD*(1)C11-C16		0.032439879	0.383221145 Hartree
44	BD*(1)C11-H20		0.020671722	0.463464013 Hartree
45	BD*(1)C12-H13		0.006493964	0.470315523 Hartree
46	BD*(1)C12-H14		0.009427265	0.458218830 Hartree
47	BD*(1)C12-H15		0.004999593	0.460263798 Hartree
48	BD*(1)C16-H17		0.005640936	0.455219901 Hartree
49	BD*(1)C16-H18		0.007044975	0.456614875 Hartree
50	BD*(1)C16-H19		0.008956502	0.465603532 Hartree
51	RY(1)C1	915	0.004272875	1.037946656 Hartree
52	RY(2)C1	916	0.003215924	0.949510257 Hartree
53	RY(3)C1	917	0.001117636	1.286629038 Hartree
54	RY(4)C1	918	0.000941948	1.733331853 Hartree
55	RY(5)C1	919	0.000484856	1.942014578 Hartree
56	RY(6)C1	920	0.000394067	1.903389193 Hartree
57	RY(7)C1	921	0.000260002	1.848541050 Hartree
58	RY(8)C1	922	0.000184060	1.988993357 Hartree
59	RY(9)C1	923	0.000043586	3.371814174 Hartree
60	RY(10)C1	924	0.000002880	2.867892641 Hartree
61	RY(1)C2	925	0.002112103	0.937787015 Hartree
62	RY(2)C2	926	0.001193765	0.949846942 Hartree
63	RY(3)C2	927	0.000539921	1.249411562 Hartree
64	RY(4)C2	928	0.000148741	1.762427276 Hartree
65	RY(5)C2	929	0.000058298	1.216601024 Hartree
66	RY(6)C2	930	0.000014420	1.953070155 Hartree
67	RY(7)C2	931	0.000010126	1.810546957 Hartree
68	RY(8)C2	932	0.000002925	2.338394969 Hartree
69	RY(9)C2	933	0.000000765	3.613871073 Hartree
70	RY(10)C2	934	0.000001261	2.043809844 Hartree
71	RY(1)H3	935	0.001098795	0.699782692 Hartree
72	RY(1)H4	936	0.000996446	0.756710871 Hartree
73	RY(1)H5	937	0.001036715	0.674421548 Hartree
74	RY(1)C6	938	0.002379761	0.878610667 Hartree
75	RY(2)C6	939	0.001666494	0.929266055 Hartree
76	RY(3)C6	940	0.000565902	1.262498497 Hartree
77	RY(4)C6	941	0.000096885	1.802579973 Hartree
78	RY(5)C6	942	0.000074936	1.311437485 Hartree
79	RY(6)C6	943	0.000011608	1.828106794 Hartree
80	RY(7)C6	944	0.000008773	1.966556356 Hartree
81	RY(8)C6	945	0.000003290	2.173567100 Hartree
82	RY(9)C6	946	0.000001373	2.101565031 Hartree
83	RY(10)C6	947	0.000000694	3.651101215 Hartree
84	RY(1)H7	948	0.001403101	0.679321999 Hartree
85	RY(1)H8	949	0.000837363	0.679606707 Hartree
86	RY(1)H9	950	0.000970496	0.755586687 Hartree
87	RY(1)N10	951	0.005028630	0.971514811 Hartree
88	RY(2)N10	952	0.001710994	1.311482724 Hartree
89	RY(3)N10	953	0.000738816	1.617186518 Hartree
90	RY(4)N10	954	0.000709707	1.600716852 Hartree
91	RY(5)N10	955	0.000215784	1.975235608 Hartree
92	RY(6)N10	956	0.000035305	1.784267582 Hartree
93	RY(7)N10	957	0.000014564	1.913829437 Hartree
94	RY(8)N10	958	0.000010487	2.684907584 Hartree
95	RY(9)N10	959	0.000004677	3.002413298 Hartree
96	RY(10)N10	960	0.000002945	2.341112137 Hartree
97	RY(1)C11	961	0.004136528	1.117778174 Hartree
98	RY(2)C11	962	0.003251863	0.860244477 Hartree
99	RY(3)C11	963	0.001217306	1.300065118 Hartree
100	RY(4)C11	964	0.000813387	1.653832663 Hartree
101	RY(5)C11	965	0.000454489	2.129367264 Hartree
102	RY(6)C11	966	0.000433543	1.724779945 Hartree
103	RY(7)C11	967	0.000267843	1.963489420 Hartree
104	RY(8)C11	968	0.000174559	1.990862180 Hartree
105	RY(9)C11	969	0.000044411	3.493843329 Hartree
106	RY(10)C11	970	0.000002283	2.697821622 Hartree
107	RY(1)C12	971	0.002148192	0.942167630 Hartree
108	RY(2)C12	972	0.001544012	0.953909029 Hartree
109	RY(3)C12	973	0.000424181	1.290772364 Hartree
110	RY(4)C12	974	0.000101327	1.114538600 Hartree
111	RY(5)C12	975	0.000065056	1.900667360 Hartree
112	RY(6)C12	976	0.000017346	1.908009921 Hartree
113	RY(7)C12	977	0.000013293	1.862145770 Hartree
114	RY(8)C12	978	0.000005877	2.020267318 Hartree
115	RY(9)C12	979	0.000002128	2.255935768 Hartree
116	RY(10)C12	980	0.000000505	3.657545118 Hartree
117	RY(1)H13	981	0.001364036	0.706681066 Hartree
118	RY(1)H14	982	0.001013702	0.760722565 Hartree
119	RY(1)H15	983	0.000739239	0.674410800 Hartree
120	RY(1)C16	984	0.002099517	0.894535933 Hartree
121	RY(2)C16	985	0.001342879	0.921489108 Hartree
122	RY(3)C16	986	0.000563167	1.323179512 Hartree
123	RY(4)C16	987	0.000129574	1.817857397 Hartree
124	RY(5)C16	988	0.000050801	1.091160706 Hartree
125	RY(6)C16	989	0.000011788	1.823881236 Hartree
126	RY(7)C16	990	0.000007708	2.044968164 Hartree
127	RY(8)C16	991	0.000004577	1.995969562 Hartree
128	RY(9)C16	992	0.000001056	2.360192442 Hartree
129	RY(10)C16	993	0.000000228	3.545198553 Hartree
130	RY(1)H17	994	0.001066067	0.675773573 Hartree
131	RY(1)H18	995	0.001212462	0.673814396 Hartree
132	RY(1)H19	996	0.001108448	0.751636051 Hartree
133	RY(1)H20	997	0.002118155	0.663283505 Hartree
134	RY(1)H21	998	0.002212047	0.701104320 Hartree
135	RY(1)H22	999	0.001955237	0.661450265 Hartree

WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)