WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H9N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-326.893600228 Hartree
Dipole Moment	1.0115 Debye
Server	short (2750752)
CPU time	44.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.2051768	0.17362600896
b	1.3819122	0.04609562926
c	1.0995859	0.03667823758

Display Range		- / 138
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.33845 Hartree
2	-	2	-10.23367 Hartree
3	-	2	-10.18645 Hartree
4	-	2	-10.18580 Hartree
5	-	2	-10.18564 Hartree
6	-	2	-10.18501 Hartree
7	-	2	-10.18404 Hartree
8	-	2	-10.17486 Hartree
9	-	2	-0.86123 Hartree
10	-	2	-0.81388 Hartree
11	-	2	-0.73959 Hartree
12	-	2	-0.72774 Hartree
13	-	2	-0.66141 Hartree
14	-	2	-0.59858 Hartree
15	-	2	-0.56455 Hartree
16	-	2	-0.49165 Hartree
17	-	2	-0.48522 Hartree
18	-	2	-0.45232 Hartree
19	-	2	-0.43074 Hartree
20	-	2	-0.41104 Hartree
21	-	2	-0.41064 Hartree
22	-	2	-0.40428 Hartree
23	-	2	-0.37557 Hartree
24	-	2	-0.34948 Hartree
25	-	2	-0.33463 Hartree
26	-	2	-0.33304 Hartree
27	-	2	-0.27314 Hartree
28	-	2	-0.23627 Hartree
29	-	2	-0.18659 Hartree
30	-	0	0.00251 Hartree
31	-	0	0.02224 Hartree
32	-	0	0.06321 Hartree
33	-	0	0.09964 Hartree
34	-	0	0.12085 Hartree
35	-	0	0.12847 Hartree
36	-	0	0.15185 Hartree
37	-	0	0.15401 Hartree
38	-	0	0.17104 Hartree
39	-	0	0.18787 Hartree
40	-	0	0.19268 Hartree
41	-	0	0.20349 Hartree
42	-	0	0.22106 Hartree
43	-	0	0.24397 Hartree
44	-	0	0.31700 Hartree
45	-	0	0.32643 Hartree
46	-	0	0.32780 Hartree
47	-	0	0.35015 Hartree
48	-	0	0.47818 Hartree
49	-	0	0.50381 Hartree
50	-	0	0.53140 Hartree
51	-	0	0.53242 Hartree
52	-	0	0.55241 Hartree
53	-	0	0.56466 Hartree
54	-	0	0.57638 Hartree
55	-	0	0.59533 Hartree
56	-	0	0.61289 Hartree
57	-	0	0.61554 Hartree
58	-	0	0.61687 Hartree
59	-	0	0.62893 Hartree
60	-	0	0.65391 Hartree
61	-	0	0.66542 Hartree
62	-	0	0.68018 Hartree
63	-	0	0.71201 Hartree
64	-	0	0.72681 Hartree
65	-	0	0.75284 Hartree
66	-	0	0.76269 Hartree
67	-	0	0.79619 Hartree
68	-	0	0.82368 Hartree
69	-	0	0.83545 Hartree
70	-	0	0.85351 Hartree
71	-	0	0.86322 Hartree
72	-	0	0.88135 Hartree
73	-	0	0.89776 Hartree
74	-	0	0.89859 Hartree
75	-	0	0.92696 Hartree
76	-	0	0.96251 Hartree
77	-	0	0.99279 Hartree
78	-	0	0.99491 Hartree
79	-	0	1.00372 Hartree
80	-	0	1.03652 Hartree
81	-	0	1.12027 Hartree
82	-	0	1.13935 Hartree
83	-	0	1.16872 Hartree
84	-	0	1.17700 Hartree
85	-	0	1.26578 Hartree
86	-	0	1.26946 Hartree
87	-	0	1.35924 Hartree
88	-	0	1.41275 Hartree
89	-	0	1.41679 Hartree
90	-	0	1.44782 Hartree
91	-	0	1.46426 Hartree
92	-	0	1.47639 Hartree
93	-	0	1.49076 Hartree
94	-	0	1.51960 Hartree
95	-	0	1.55035 Hartree
96	-	0	1.69469 Hartree
97	-	0	1.76062 Hartree
98	-	0	1.77709 Hartree
99	-	0	1.78385 Hartree
100	-	0	1.84188 Hartree
101	-	0	1.88074 Hartree
102	-	0	1.90498 Hartree
103	-	0	1.91607 Hartree
104	-	0	1.96793 Hartree
105	-	0	1.97016 Hartree
106	-	0	2.00622 Hartree
107	-	0	2.01443 Hartree
108	-	0	2.08695 Hartree
109	-	0	2.13248 Hartree
110	-	0	2.14780 Hartree
111	-	0	2.18398 Hartree
112	-	0	2.18528 Hartree
113	-	0	2.28929 Hartree
114	-	0	2.29520 Hartree
115	-	0	2.31575 Hartree
116	-	0	2.32140 Hartree
117	-	0	2.33546 Hartree
118	-	0	2.34016 Hartree
119	-	0	2.40224 Hartree
120	-	0	2.44130 Hartree
121	-	0	2.59046 Hartree
122	-	0	2.60298 Hartree
123	-	0	2.61671 Hartree
124	-	0	2.71939 Hartree
125	-	0	2.77436 Hartree
126	-	0	2.78664 Hartree
127	-	0	2.81417 Hartree
128	-	0	2.89348 Hartree
129	-	0	3.05769 Hartree
130	-	0	3.33901 Hartree
131	-	0	3.75506 Hartree
132	-	0	4.07100 Hartree
133	-	0	4.11802 Hartree
134	-	0	4.13301 Hartree
135	-	0	4.25121 Hartree
136	-	0	4.33409 Hartree
137	-	0	4.41905 Hartree
138	-	0	4.69013 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68060
2	C	-0.06077
3	C	-0.22142
4	C	-0.27424
5	C	0.16948
6	C	-0.27589
7	C	-0.22264
8	H	0.23454
9	H	0.23287
10	N	-0.91186
11	H	0.41806
12	H	0.41789
13	H	0.23301
14	H	0.23490
15	H	0.23218
16	H	0.23723
17	H	0.23723

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999407257	-10.043773780 Hartree
2	C1 Val(2S)	1.101318038	-0.245385584 Hartree
3	C1 Ryd(3S)	0.000100596	1.326483728 Hartree
4	C1 Ryd(4S)	0.000006962	4.204648173 Hartree
5	C1 Val(2p)	1.249367663	-0.075317780 Hartree
6	C1 Ryd(3p)	0.002255986	0.674818695 Hartree
7	C1 Val(2p)	1.080864022	-0.063360387 Hartree
8	C1 Ryd(3p)	0.000931874	0.538196787 Hartree
9	C1 Val(2p)	1.242838414	-0.073319199 Hartree
10	C1 Ryd(3p)	0.000159579	0.635368605 Hartree
11	C1 Ryd(3d)	0.000504434	2.090012413 Hartree
12	C1 Ryd(3d)	0.000713836	2.058838268 Hartree
13	C1 Ryd(3d)	0.000655082	1.914698438 Hartree
14	C1 Ryd(3d)	0.000782327	2.216703293 Hartree
15	C1 Ryd(3d)	0.000690167	2.144102815 Hartree
16	C2 Cor(1S)	1.999080622	-10.044051798 Hartree
17	C2 Val(2S)	0.898896216	-0.146125625 Hartree
18	C2 Ryd(3S)	0.000428627	1.026214558 Hartree
19	C2 Ryd(4S)	0.000040548	4.255558706 Hartree
20	C2 Val(2p)	1.077889944	-0.029492467 Hartree
21	C2 Ryd(3p)	0.003779003	0.902672701 Hartree
22	C2 Val(2p)	1.047235207	-0.032327303 Hartree
23	C2 Ryd(3p)	0.004630967	1.181147814 Hartree
24	C2 Val(2p)	1.024329426	-0.081436604 Hartree
25	C2 Ryd(3p)	0.001617854	0.702711485 Hartree
26	C2 Ryd(3d)	0.000799288	2.445477926 Hartree
27	C2 Ryd(3d)	0.000506967	1.937917353 Hartree
28	C2 Ryd(3d)	0.000529793	1.906075194 Hartree
29	C2 Ryd(3d)	0.000666776	2.404963063 Hartree
30	C2 Ryd(3d)	0.000336311	2.303516381 Hartree
31	C3 Cor(1S)	1.999065557	-10.042048737 Hartree
32	C3 Val(2S)	0.965199792	-0.164629733 Hartree
33	C3 Ryd(3S)	0.000482576	1.185667671 Hartree
34	C3 Ryd(4S)	0.000035632	4.074089338 Hartree
35	C3 Val(2p)	1.158774905	-0.039655942 Hartree
36	C3 Ryd(3p)	0.004591189	1.015811398 Hartree
37	C3 Val(2p)	1.083185825	-0.030552382 Hartree
38	C3 Ryd(3p)	0.003737963	0.849045679 Hartree
39	C3 Val(2p)	1.003098372	-0.092110753 Hartree
40	C3 Ryd(3p)	0.000428608	0.641186747 Hartree
41	C3 Ryd(3d)	0.000825761	2.358009077 Hartree
42	C3 Ryd(3d)	0.000334985	1.852320904 Hartree
43	C3 Ryd(3d)	0.000525998	1.903741094 Hartree
44	C3 Ryd(3d)	0.000689823	2.403436695 Hartree
45	C3 Ryd(3d)	0.000440954	2.294961182 Hartree
46	C4 Cor(1S)	1.999042980	-10.042746699 Hartree
47	C4 Val(2S)	0.964979413	-0.170197397 Hartree
48	C4 Ryd(3S)	0.000511838	1.193114714 Hartree
49	C4 Ryd(4S)	0.000036290	4.075126298 Hartree
50	C4 Val(2p)	1.150563600	-0.044583134 Hartree
51	C4 Ryd(3p)	0.004290087	1.021109673 Hartree
52	C4 Val(2p)	1.092913244	-0.036079021 Hartree
53	C4 Ryd(3p)	0.003567605	0.841905023 Hartree
54	C4 Val(2p)	1.055035726	-0.095936058 Hartree
55	C4 Ryd(3p)	0.000592057	0.637634942 Hartree
56	C4 Ryd(3d)	0.000867513	2.362412007 Hartree
57	C4 Ryd(3d)	0.000352105	1.845485331 Hartree
58	C4 Ryd(3d)	0.000455902	1.903112429 Hartree
59	C4 Ryd(3d)	0.000577925	2.392747616 Hartree
60	C4 Ryd(3d)	0.000453738	2.306904279 Hartree
61	C5 Cor(1S)	1.998885652	-10.101102915 Hartree
62	C5 Val(2S)	0.878045170	-0.158429115 Hartree
63	C5 Ryd(3S)	0.000535376	1.000060808 Hartree
64	C5 Ryd(4S)	0.000059188	4.202971400 Hartree
65	C5 Val(2p)	1.083703432	-0.039468182 Hartree
66	C5 Ryd(3p)	0.006499046	0.985854853 Hartree
67	C5 Val(2p)	0.865564375	-0.027692006 Hartree
68	C5 Ryd(3p)	0.004988113	1.071642397 Hartree
69	C5 Val(2p)	0.987361067	-0.093538550 Hartree
70	C5 Ryd(3p)	0.000396596	0.681084432 Hartree
71	C5 Ryd(3d)	0.000788670	2.438342002 Hartree
72	C5 Ryd(3d)	0.000573134	1.918355483 Hartree
73	C5 Ryd(3d)	0.001488686	1.884010265 Hartree
74	C5 Ryd(3d)	0.001172400	2.366355040 Hartree
75	C5 Ryd(3d)	0.000458965	2.279495527 Hartree
76	C6 Cor(1S)	1.999039903	-10.041633682 Hartree
77	C6 Val(2S)	0.964437092	-0.169382602 Hartree
78	C6 Ryd(3S)	0.000503672	1.191282681 Hartree
79	C6 Ryd(4S)	0.000036507	4.074404024 Hartree
80	C6 Val(2p)	1.150295299	-0.043936868 Hartree
81	C6 Ryd(3p)	0.004294533	1.023127747 Hartree
82	C6 Val(2p)	1.093062261	-0.035507319 Hartree
83	C6 Ryd(3p)	0.003569046	0.841435321 Hartree
84	C6 Val(2p)	1.057327293	-0.095332476 Hartree
85	C6 Ryd(3p)	0.000628650	0.638255244 Hartree
86	C6 Ryd(3d)	0.000861967	2.362991318 Hartree
87	C6 Ryd(3d)	0.000351986	1.846230809 Hartree
88	C6 Ryd(3d)	0.000442807	1.903189135 Hartree
89	C6 Ryd(3d)	0.000579478	2.392744264 Hartree
90	C6 Ryd(3d)	0.000454530	2.305106219 Hartree
91	C7 Cor(1S)	1.999068374	-10.041851358 Hartree
92	C7 Val(2S)	0.966150728	-0.164758768 Hartree
93	C7 Ryd(3S)	0.000445999	1.221124510 Hartree
94	C7 Ryd(4S)	0.000033161	4.039694922 Hartree
95	C7 Val(2p)	1.156991881	-0.038655486 Hartree
96	C7 Ryd(3p)	0.004628301	1.016108854 Hartree
97	C7 Val(2p)	1.083294807	-0.030750374 Hartree
98	C7 Ryd(3p)	0.003679035	0.845465894 Hartree
99	C7 Val(2p)	1.005028899	-0.091721328 Hartree
100	C7 Ryd(3p)	0.000481084	0.636801731 Hartree
101	C7 Ryd(3d)	0.000828740	2.361475259 Hartree
102	C7 Ryd(3d)	0.000338037	1.850791205 Hartree
103	C7 Ryd(3d)	0.000534816	1.904443030 Hartree
104	C7 Ryd(3d)	0.000699867	2.397106317 Hartree
105	C7 Ryd(3d)	0.000436811	2.295452324 Hartree
106	H8 Val(1S)	0.764541899	0.097572167 Hartree
107	H8 Ryd(2S)	0.000916212	0.584609069 Hartree
108	H9 Val(1S)	0.766190514	0.092086186 Hartree
109	H9 Ryd(2S)	0.000942701	0.579756115 Hartree
110	N10 Cor(1S)	1.999621704	-14.214211381 Hartree
111	N10 Val(2S)	1.371415483	-0.560562873 Hartree
112	N10 Ryd(3S)	0.000075182	1.435089372 Hartree
113	N10 Ryd(4S)	0.000014274	3.514875639 Hartree
114	N10 Val(2p)	1.398397699	-0.204990133 Hartree
115	N10 Ryd(3p)	0.001189996	1.262283573 Hartree
116	N10 Val(2p)	1.269648043	-0.185743387 Hartree
117	N10 Ryd(3p)	0.001642785	0.819074083 Hartree
118	N10 Val(2p)	1.865851345	-0.222776987 Hartree
119	N10 Ryd(3p)	0.001688675	0.744258373 Hartree
120	N10 Ryd(3d)	0.000806033	2.255832403 Hartree
121	N10 Ryd(3d)	0.000009133	1.694167238 Hartree
122	N10 Ryd(3d)	0.000182499	1.855787876 Hartree
123	N10 Ryd(3d)	0.000474186	2.293786432 Hartree
124	N10 Ryd(3d)	0.000842044	2.149765397 Hartree
125	H11 Val(1S)	0.581058033	0.097226139 Hartree
126	H11 Ryd(2S)	0.000878313	0.605390132 Hartree
127	H12 Val(1S)	0.581226574	0.097091667 Hartree
128	H12 Ryd(2S)	0.000881481	0.605417368 Hartree
129	H13 Val(1S)	0.766049210	0.091753794 Hartree
130	H13 Ryd(2S)	0.000940350	0.579265621 Hartree
131	H14 Val(1S)	0.764172399	0.097054710 Hartree
132	H14 Ryd(2S)	0.000923148	0.574235753 Hartree
133	H15 Val(1S)	0.766991375	0.093812623 Hartree
134	H15 Ryd(2S)	0.000830807	0.668333250 Hartree
135	H16 Val(1S)	0.761773416	0.095429599 Hartree
136	H16 Ryd(2S)	0.000991942	0.656018679 Hartree
137	H17 Val(1S)	0.761773416	0.095429599 Hartree
138	H17 Ryd(2S)	0.000991942	0.656018679 Hartree

Display Range		- / 138
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.73%)p2.74(73.22%)d0.00(0.05%)	0.988859260	-0.082395790 Hartree
2	BD(1)C2(C1) 2s(30.78%)p2.25(69.19%)d0.00(0.03%)	1.010029985	-0.093488066 Hartree
3	BD(1)C1(H15) 1s(24.56%)p3.07(75.38%)d0.00(0.06%)	1.228287004	-0.119594407 Hartree
4	BD(1)H15(C1) 15s(100.00%)	0.766991324	0.093962576 Hartree
5	BD(1)C1(H16) 1s(24.33%)p3.11(75.60%)d0.00(0.06%)	1.230388505	-0.120195428 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.761772622	0.096029702 Hartree
7	BD(1)C1(H17) 1s(24.33%)p3.11(75.60%)d0.00(0.06%)	1.230388505	-0.120195428 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.761772622	0.096029702 Hartree
9	BD(1)C2(C3) 2s(34.53%)p1.89(65.43%)d0.00(0.04%)	1.007633444	-0.054197152 Hartree
10	BD(1)C3(C2) 3s(35.17%)p1.84(64.79%)d0.00(0.04%)	0.991296977	-0.041915052 Hartree
11	BD(1)C2(C7) 2s(34.66%)p1.88(65.30%)d0.00(0.04%)	1.008009948	-0.052336643 Hartree
12	BD(1)C7(C2) 7s(35.20%)p1.84(64.76%)d0.00(0.04%)	0.990522945	-0.040933117 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.024515914	-0.081755322 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.005286012	-0.091841665 Hartree
15	BD(1)C3(C4) 3s(34.64%)p1.89(65.32%)d0.00(0.04%)	0.989453468	-0.048112349 Hartree
16	BD(1)C4(C3) 4s(35.53%)p1.81(64.43%)d0.00(0.04%)	0.999312079	-0.050674533 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.003325488	-0.092303992 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.055408225	-0.096244282 Hartree
19	BD(1)C3(H14) 3s(30.14%)p2.32(69.80%)d0.00(0.06%)	1.229789157	-0.129274410 Hartree
20	BD(1)H14(C3) 14s(100.00%)	0.764170695	0.097848322 Hartree
21	BD(1)C4(C5) 4s(34.49%)p1.90(65.47%)d0.00(0.05%)	0.985536880	-0.053941114 Hartree
22	BD(1)C5(C4) 5s(37.11%)p1.69(62.85%)d0.00(0.04%)	1.011790540	-0.067914979 Hartree
23	BD(1)C4(H13) 4s(29.93%)p2.34(70.01%)d0.00(0.05%)	1.227091011	-0.130442717 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.766047755	0.092490540 Hartree
25	BD(1)C5(C6) 5s(37.14%)p1.69(62.82%)d0.00(0.04%)	1.012174248	-0.067642934 Hartree
26	BD(1)C6(C5) 6s(34.46%)p1.90(65.49%)d0.00(0.05%)	0.985038398	-0.053120658 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.987503168	-0.093981247 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.057698421	-0.095685925 Hartree
29	BD(1)C5(N10) 5s(25.62%)p2.90(74.28%)d0.00(0.10%)	0.806176027	-0.080188904 Hartree
30	BD(1)N10(C5) 10s(37.15%)p1.69(62.81%)d0.00(0.04%)	1.208195965	-0.285742787 Hartree
31	BD(1)C6(C7) 6s(35.56%)p1.81(64.40%)d0.00(0.04%)	0.999414063	-0.050138179 Hartree
32	BD(1)C7(C6) 7s(34.54%)p1.89(65.42%)d0.00(0.04%)	0.989707829	-0.048066707 Hartree
33	BD(1)C6(H9) 6s(29.93%)p2.34(70.02%)d0.00(0.05%)	1.226823781	-0.129751133 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.766189088	0.092815488 Hartree
35	BD(1)C7(H8) 7s(30.21%)p2.31(69.73%)d0.00(0.06%)	1.229692490	-0.129313197 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.764540091	0.098392283 Hartree
37	BD(1)N10(H11) 10s(31.37%)p2.19(68.57%)d0.00(0.05%)	1.417459726	-0.329293161 Hartree
38	BD(1)H11(N10) 11s(100.00%)	0.581053129	0.098953879 Hartree
39	BD(1)N10(H12) 10s(31.36%)p2.19(68.59%)d0.00(0.05%)	1.417304734	-0.329241769 Hartree
40	BD(1)H12(N10) 12s(100.00%)	0.581221646	0.098823369 Hartree
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999407663	-10.043596952 Hartree
42	CR(1)C2 s(100.00%)	1.999080986	-10.044369101 Hartree
43	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999069373	-10.042377470 Hartree
44	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999045189	-10.043167693 Hartree
45	CR(1)C5 s(100.00%)	1.998885809	-10.101492984 Hartree
46	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999042101	-10.042061015 Hartree
47	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999072184	-10.042195982 Hartree
48	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999622503	-14.214258226 Hartree
49	LP(1)N10 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.866546618	-0.223345884 Hartree
50	RY*(1)C1 s(0.00%)p1.00(91.33%)d0.09(8.67%)	0.002313545	0.814191431 Hartree
51	RY*(2)C1 s(0.00%)p1.00(24.59%)d3.07(75.41%)	0.000533217	1.684498831 Hartree
52	RY*(3)C1 s(13.59%)p6.32(85.90%)d0.04(0.50%)	0.000334852	0.661334636 Hartree
53	RY*(4)C1 s(0.00%)p1.00(71.04%)d0.41(28.96%)	0.000040358	1.008458786 Hartree
54	RY*(5)C1 s(86.41%)p0.16(13.59%)d0.00(0.00%)	0.000008421	1.204627179 Hartree
55	RY*(6)C1 s(7.33%)p0.02(0.13%)d12.62(92.53%)	0.000017356	2.374998819 Hartree
56	RY*(7)C1 s(0.00%)p1.00(4.45%)d21.49(95.55%)	0.000005265	1.910963035 Hartree
57	RY*(8)C1 s(92.56%)p0.00(0.08%)d0.08(7.36%)	0.000006018	4.064673170 Hartree
58	RY*(9)C1 s(0.02%)p99.99(8.68%)d99.99(91.30%)	0.000001911	1.973414116 Hartree
59	RY*(10)C1 s(0.12%)p3.38(0.40%)d99.99(99.48%)	0.000004356	2.091532488 Hartree
60	RY*(1)C2 s(3.05%)p29.72(90.79%)d2.01(6.15%)	0.004914651	1.294397737 Hartree
61	RY*(2)C2 s(0.08%)p99.99(95.35%)d55.84(4.57%)	0.003501869	0.986118598 Hartree
62	RY*(3)C2 s(0.00%)p1.00(87.89%)d0.14(12.11%)	0.001695727	0.849107841 Hartree
63	RY*(4)C2 s(0.00%)p1.00(1.00%)d98.80(99.00%)	0.000597425	1.924973486 Hartree
64	RY*(5)C2 s(63.74%)p0.06(3.77%)d0.51(32.49%)	0.000302153	1.439067832 Hartree
65	RY*(6)C2 s(31.66%)p0.10(3.26%)d2.06(65.08%)	0.000201033	1.931706644 Hartree
66	RY*(7)C2 s(0.00%)p1.00(11.14%)d7.98(88.86%)	0.000174975	1.772941424 Hartree
67	RY*(8)C2 s(72.11%)p0.00(0.00%)d0.39(27.88%)	0.000047919	3.766534817 Hartree
68	RY*(9)C2 s(0.55%)p12.57(6.89%)d99.99(92.56%)	0.000054213	2.270200926 Hartree
69	RY*(10)C2 s(28.83%)p0.00(0.01%)d2.47(71.15%)	0.000007309	2.823918363 Hartree
70	RY*(1)C3 s(0.02%)p99.99(92.69%)d99.99(7.28%)	0.004455034	1.270841904 Hartree
71	RY*(2)C3 s(0.16%)p99.99(97.35%)d15.77(2.49%)	0.002586219	0.767235911 Hartree
72	RY*(3)C3 s(0.00%)p1.00(3.82%)d25.20(96.18%)	0.000734185	1.893609450 Hartree
73	RY*(4)C3 s(0.00%)p1.00(85.22%)d0.17(14.78%)	0.000321126	0.789044540 Hartree
74	RY*(5)C3 s(94.78%)p0.01(0.64%)d0.05(4.58%)	0.000242450	1.127578578 Hartree
75	RY*(6)C3 s(4.86%)p0.40(1.95%)d19.16(93.19%)	0.000072072	2.347666074 Hartree
76	RY*(7)C3 s(61.97%)p0.00(0.31%)d0.61(37.72%)	0.000037164	3.535480809 Hartree
77	RY*(8)C3 s(2.59%)p2.75(7.11%)d34.90(90.30%)	0.000021301	2.177011644 Hartree
78	RY*(9)C3 s(0.00%)p1.00(11.00%)d8.09(89.00%)	0.000007165	1.714787993 Hartree
79	RY*(10)C3 s(35.67%)p0.00(0.04%)d1.80(64.29%)	0.000006763	2.939998607 Hartree
80	RY*(1)C4 s(0.11%)p99.99(92.73%)d62.71(7.15%)	0.004027771	1.276505962 Hartree
81	RY*(2)C4 s(0.06%)p99.99(97.74%)d38.63(2.20%)	0.002405396	0.753582978 Hartree
82	RY*(3)C4 s(0.00%)p1.00(3.83%)d25.09(96.17%)	0.000598682	1.890901428 Hartree
83	RY*(4)C4 s(0.00%)p1.00(89.24%)d0.12(10.76%)	0.000413326	0.746963057 Hartree
84	RY*(5)C4 s(96.21%)p0.00(0.11%)d0.04(3.68%)	0.000255735	1.112335495 Hartree
85	RY*(6)C4 s(3.52%)p0.61(2.13%)d26.81(94.35%)	0.000072243	2.411828268 Hartree
86	RY*(7)C4 s(64.41%)p0.01(0.34%)d0.55(35.25%)	0.000036519	3.609339671 Hartree
87	RY*(8)C4 s(7.27%)p0.96(6.98%)d11.79(85.75%)	0.000013757	2.191883965 Hartree
88	RY*(9)C4 s(0.00%)p1.00(6.96%)d13.37(93.04%)	0.000015556	1.748676440 Hartree
89	RY*(10)C4 s(28.47%)p0.00(0.05%)d2.51(71.48%)	0.000007655	2.822463077 Hartree
90	RY*(1)C5 s(0.00%)p1.00(96.39%)d0.04(3.61%)	0.006632011	1.060651262 Hartree
91	RY*(2)C5 s(4.23%)p20.39(86.32%)d2.23(9.44%)	0.004485280	1.259884512 Hartree
92	RY*(3)C5 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.001459829	1.882250339 Hartree
93	RY*(4)C5 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000678287	1.917410286 Hartree
94	RY*(5)C5 s(92.63%)p0.06(5.28%)d0.02(2.08%)	0.000226843	0.959128734 Hartree
95	RY*(6)C5 s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.000178199	0.684232252 Hartree
96	RY*(7)C5 s(0.02%)p99.99(3.71%)d99.99(96.27%)	0.000137996	2.356073122 Hartree
97	RY*(8)C5 s(1.79%)p4.54(8.10%)d50.45(90.11%)	0.000126729	2.200584456 Hartree
98	RY*(9)C5 s(74.49%)p0.00(0.00%)d0.34(25.51%)	0.000059075	3.784890170 Hartree
99	RY*(10)C5 s(26.97%)p0.01(0.24%)d2.70(72.78%)	0.000005829	2.714057357 Hartree
100	RY*(1)C6 s(0.14%)p99.99(92.77%)d52.31(7.10%)	0.004044267	1.277247551 Hartree
101	RY*(2)C6 s(0.03%)p99.99(97.76%)d66.70(2.21%)	0.002394457	0.753969243 Hartree
102	RY*(3)C6 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000582030	1.941731512 Hartree
103	RY*(4)C6 s(0.00%)p1.00(93.63%)d0.07(6.37%)	0.000454167	0.690795750 Hartree
104	RY*(5)C6 s(96.44%)p0.00(0.07%)d0.04(3.49%)	0.000246551	1.106586596 Hartree
105	RY*(6)C6 s(3.52%)p0.61(2.13%)d26.84(94.35%)	0.000071500	2.412350516 Hartree
106	RY*(7)C6 s(63.41%)p0.01(0.33%)d0.57(36.26%)	0.000036752	3.591623844 Hartree
107	RY*(8)C6 s(7.04%)p0.99(6.97%)d12.22(86.00%)	0.000014210	2.195121185 Hartree
108	RY*(9)C6 s(0.00%)p1.00(6.33%)d14.79(93.67%)	0.000016120	1.755501375 Hartree
109	RY*(10)C6 s(29.49%)p0.00(0.05%)d2.39(70.46%)	0.000008207	2.838803153 Hartree
110	RY*(1)C7 s(0.03%)p99.99(92.54%)d99.99(7.43%)	0.004396917	1.265821142 Hartree
111	RY*(2)C7 s(0.01%)p99.99(97.87%)d99.99(2.12%)	0.002499479	0.762716726 Hartree
112	RY*(3)C7 s(0.00%)p1.00(2.16%)d45.33(97.84%)	0.000737144	1.915579268 Hartree
113	RY*(4)C7 s(0.00%)p1.00(89.64%)d0.12(10.36%)	0.000347716	0.737478403 Hartree
114	RY*(5)C7 s(90.26%)p0.00(0.41%)d0.10(9.32%)	0.000227999	1.196805625 Hartree
115	RY*(6)C7 s(5.44%)p0.33(1.77%)d17.04(92.78%)	0.000076517	2.295174057 Hartree
116	RY*(7)C7 s(59.17%)p0.00(0.27%)d0.69(40.57%)	0.000039752	3.511572035 Hartree
117	RY*(8)C7 s(6.29%)p1.15(7.20%)d13.76(86.51%)	0.000015147	2.135764637 Hartree
118	RY*(9)C7 s(0.00%)p1.00(8.24%)d11.13(91.76%)	0.000011965	1.739098632 Hartree
119	RY*(10)C7 s(38.85%)p0.00(0.02%)d1.57(61.13%)	0.000006445	2.993066876 Hartree
120	RY*(1)H8 s(100.00%)	0.000918020	0.583788952 Hartree
121	RY*(1)H9 s(100.00%)	0.000944127	0.579026814 Hartree
122	RY*(1)N10 s(0.00%)p1.00(87.10%)d0.15(12.90%)	0.001357233	1.479153040 Hartree
123	RY*(2)N10 s(0.00%)p1.00(85.13%)d0.17(14.87%)	0.001172559	0.877904991 Hartree
124	RY*(3)N10 s(9.46%)p9.44(89.30%)d0.13(1.25%)	0.000106729	0.931742208 Hartree
125	RY*(4)N10 s(65.41%)p0.07(4.62%)d0.46(29.97%)	0.000037729	1.867149950 Hartree
126	RY*(5)N10 s(24.56%)p0.08(1.98%)d2.99(73.46%)	0.000025966	2.487885633 Hartree
127	RY*(6)N10 s(0.02%)p99.99(12.94%)d99.99(87.04%)	0.000007311	2.036312709 Hartree
128	RY*(7)N10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000009132	1.694166825 Hartree
129	RY*(8)N10 s(0.00%)p1.00(14.87%)d5.73(85.13%)	0.000003344	1.722710567 Hartree
130	RY*(9)N10 s(76.83%)p0.01(0.57%)d0.29(22.60%)	0.000004860	2.899584844 Hartree
131	RY*(10)N10 s(23.84%)p0.15(3.52%)d3.05(72.64%)	0.000004674	2.021906682 Hartree
132	RY*(1)H11 s(100.00%)	0.000883217	0.603662392 Hartree
133	RY*(1)H12 s(100.00%)	0.000886408	0.603685667 Hartree
134	RY*(1)H13 s(100.00%)	0.000941804	0.578528876 Hartree
135	RY*(1)H14 s(100.00%)	0.000924852	0.573442141 Hartree
136	RY*(1)H15 s(100.00%)	0.000830858	0.668183297 Hartree
137	RY*(1)H16 s(100.00%)	0.000992735	0.655418576 Hartree
138	RY*(1)H17 s(100.00%)	0.000992735	0.655418576 Hartree

Display Range		- / 138
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1133, 1134	1.984891734	-0.580306207 Hartree
2	BD(1)C1-H15	1135, 1136	1.991633007	-0.492309156 Hartree
3	BD(1)C1-H16	1137, 1138	1.984552317	-0.490639599 Hartree
4	BD(1)C1-H17	1139, 1140	1.984552317	-0.490639599 Hartree
5	BD(1)C2-C3	1141, 1142	1.978924822	-0.658335806 Hartree
6	BD(1)C2-C7	1143, 1144	1.979243694	-0.658050036 Hartree
7	BD(2)C2-C7	1145, 1146	1.668024381	-0.221814456 Hartree
8	BD(1)C3-C4	1147, 1148	1.977476177	-0.656624006 Hartree
9	BD(2)C3-C4	1149, 1150	1.710180083	-0.228051599 Hartree
10	BD(1)C3-H14	1151, 1152	1.983428198	-0.509194655 Hartree
11	BD(1)C4-C5	1153, 1154	1.979862440	-0.673731119 Hartree
12	BD(1)C4-H13	1155, 1156	1.982392845	-0.510243504 Hartree
13	BD(1)C5-C6	1157, 1158	1.979761458	-0.673097019 Hartree
14	BD(2)C5-C6	1159, 1160	1.649720925	-0.229385919 Hartree
15	BD(1)C5-N10	1161, 1162	1.992949638	-0.689221818 Hartree
16	BD(1)C6-C7	1163, 1164	1.977561295	-0.656286547 Hartree
17	BD(1)C6-H9	1165, 1166	1.982284101	-0.509547131 Hartree
18	BD(1)C7-H8	1167, 1168	1.983473783	-0.508959346 Hartree
19	BD(1)N10-H11	1169, 1170	1.994132750	-0.615629407 Hartree
20	BD(1)N10-H12	1171, 1172	1.994141377	-0.615638278 Hartree
21	CR(1)C1	1173	1.999407663	-10.043596952 Hartree
22	CR(1)C2	1174	1.999080986	-10.044369101 Hartree
23	CR(1)C3	1175	1.999069373	-10.042377470 Hartree
24	CR(1)C4	1176	1.999045189	-10.043167693 Hartree
25	CR(1)C5	1177	1.998885809	-10.101492984 Hartree
26	CR(1)C6	1178	1.999042101	-10.042061015 Hartree
27	CR(1)C7	1179	1.999072184	-10.042195982 Hartree
28	CR(1)N10	1180	1.999622503	-14.214258226 Hartree
29	LP(1)N10	1181	1.866546618	-0.223345884 Hartree
30	RY*(1)C1	1182	0.002313545	0.814191431 Hartree
31	RY*(2)C1	1183	0.000533217	1.684498831 Hartree
32	RY*(3)C1	1184	0.000334852	0.661334636 Hartree
33	RY*(4)C1	1185	0.000040358	1.008458786 Hartree
34	RY*(5)C1	1186	0.000008421	1.204627179 Hartree
35	RY*(6)C1	1187	0.000017356	2.374998819 Hartree
36	RY*(7)C1	1188	0.000005265	1.910963035 Hartree
37	RY*(8)C1	1189	0.000006018	4.064673170 Hartree
38	RY*(9)C1	1190	0.000001911	1.973414116 Hartree
39	RY*(10)C1	1191	0.000004356	2.091532488 Hartree
40	RY*(1)C2	1192	0.004914651	1.294397737 Hartree
41	RY*(2)C2	1193	0.003501869	0.986118598 Hartree
42	RY*(3)C2	1194	0.001695727	0.849107841 Hartree
43	RY*(4)C2	1195	0.000597425	1.924973486 Hartree
44	RY*(5)C2	1196	0.000302153	1.439067832 Hartree
45	RY*(6)C2	1197	0.000201033	1.931706644 Hartree
46	RY*(7)C2	1198	0.000174975	1.772941424 Hartree
47	RY*(8)C2	1199	0.000047919	3.766534817 Hartree
48	RY*(9)C2	1200	0.000054213	2.270200926 Hartree
49	RY*(10)C2	1201	0.000007309	2.823918363 Hartree
50	RY*(1)C3	1202	0.004455034	1.270841904 Hartree
51	RY*(2)C3	1203	0.002586219	0.767235911 Hartree
52	RY*(3)C3	1204	0.000734185	1.893609450 Hartree
53	RY*(4)C3	1205	0.000321126	0.789044540 Hartree
54	RY*(5)C3	1206	0.000242450	1.127578578 Hartree
55	RY*(6)C3	1207	0.000072072	2.347666074 Hartree
56	RY*(7)C3	1208	0.000037164	3.535480809 Hartree
57	RY*(8)C3	1209	0.000021301	2.177011644 Hartree
58	RY*(9)C3	1210	0.000007165	1.714787993 Hartree
59	RY*(10)C3	1211	0.000006763	2.939998607 Hartree
60	RY*(1)C4	1212	0.004027771	1.276505962 Hartree
61	RY*(2)C4	1213	0.002405396	0.753582978 Hartree
62	RY*(3)C4	1214	0.000598682	1.890901428 Hartree
63	RY*(4)C4	1215	0.000413326	0.746963057 Hartree
64	RY*(5)C4	1216	0.000255735	1.112335495 Hartree
65	RY*(6)C4	1217	0.000072243	2.411828268 Hartree
66	RY*(7)C4	1218	0.000036519	3.609339671 Hartree
67	RY*(8)C4	1219	0.000013757	2.191883965 Hartree
68	RY*(9)C4	1220	0.000015556	1.748676440 Hartree
69	RY*(10)C4	1221	0.000007655	2.822463077 Hartree
70	RY*(1)C5	1222	0.006632011	1.060651262 Hartree
71	RY*(2)C5	1223	0.004485280	1.259884512 Hartree
72	RY*(3)C5	1224	0.001459829	1.882250339 Hartree
73	RY*(4)C5	1225	0.000678287	1.917410286 Hartree
74	RY*(5)C5	1226	0.000226843	0.959128734 Hartree
75	RY*(6)C5	1227	0.000178199	0.684232252 Hartree
76	RY*(7)C5	1228	0.000137996	2.356073122 Hartree
77	RY*(8)C5	1229	0.000126729	2.200584456 Hartree
78	RY*(9)C5	1230	0.000059075	3.784890170 Hartree
79	RY*(10)C5	1231	0.000005829	2.714057357 Hartree
80	RY*(1)C6	1232	0.004044267	1.277247551 Hartree
81	RY*(2)C6	1233	0.002394457	0.753969243 Hartree
82	RY*(3)C6	1234	0.000582030	1.941731512 Hartree
83	RY*(4)C6	1235	0.000454167	0.690795750 Hartree
84	RY*(5)C6	1236	0.000246551	1.106586596 Hartree
85	RY*(6)C6	1237	0.000071500	2.412350516 Hartree
86	RY*(7)C6	1238	0.000036752	3.591623844 Hartree
87	RY*(8)C6	1239	0.000014210	2.195121185 Hartree
88	RY*(9)C6	1240	0.000016120	1.755501375 Hartree
89	RY*(10)C6	1241	0.000008207	2.838803153 Hartree
90	RY*(1)C7	1242	0.004396917	1.265821142 Hartree
91	RY*(2)C7	1243	0.002499479	0.762716726 Hartree
92	RY*(3)C7	1244	0.000737144	1.915579268 Hartree
93	RY*(4)C7	1245	0.000347716	0.737478403 Hartree
94	RY*(5)C7	1246	0.000227999	1.196805625 Hartree
95	RY*(6)C7	1247	0.000076517	2.295174057 Hartree
96	RY*(7)C7	1248	0.000039752	3.511572035 Hartree
97	RY*(8)C7	1249	0.000015147	2.135764637 Hartree
98	RY*(9)C7	1250	0.000011965	1.739098632 Hartree
99	RY*(10)C7	1251	0.000006445	2.993066876 Hartree
100	RY*(1)H8	1252	0.000918020	0.583788952 Hartree
101	RY*(1)H9	1253	0.000944127	0.579026814 Hartree
102	RY*(1)N10	1254	0.001357233	1.479153040 Hartree
103	RY*(2)N10	1255	0.001172559	0.877904991 Hartree
104	RY*(3)N10	1256	0.000106729	0.931742208 Hartree
105	RY*(4)N10	1257	0.000037729	1.867149950 Hartree
106	RY*(5)N10	1258	0.000025966	2.487885633 Hartree
107	RY*(6)N10	1259	0.000007311	2.036312709 Hartree
108	RY*(7)N10	1260	0.000009132	1.694166825 Hartree
109	RY*(8)N10	1261	0.000003344	1.722710567 Hartree
110	RY*(9)N10	1262	0.000004860	2.899584844 Hartree
111	RY*(10)N10	1263	0.000004674	2.021906682 Hartree
112	RY*(1)H11	1264	0.000883217	0.603662392 Hartree
113	RY*(1)H12	1265	0.000886408	0.603685667 Hartree
114	RY*(1)H13	1266	0.000941804	0.578528876 Hartree
115	RY*(1)H14	1267	0.000924852	0.573442141 Hartree
116	RY*(1)H15	1268	0.000830858	0.668183297 Hartree
117	RY*(1)H16	1269	0.000992735	0.655418576 Hartree
118	RY*(1)H17	1270	0.000992735	0.655418576 Hartree
119	BD*(1)C1-C2		0.013997511	0.404422352 Hartree
120	BD*(1)C1-H15		0.003645321	0.466677325 Hartree
121	BD*(1)C1-H16		0.007608810	0.466473873 Hartree
122	BD*(1)C1-H17		0.007608810	0.466473873 Hartree
123	BD*(1)C2-C3		0.020005598	0.562223602 Hartree
124	BD*(1)C2-C7		0.019289198	0.564780276 Hartree
125	BD*(2)C2-C7		0.361777545	0.048217469 Hartree
126	BD*(1)C3-C4		0.011289369	0.557837123 Hartree
127	BD*(2)C3-C4		0.348553630	0.039503325 Hartree
128	BD*(1)C3-H14		0.010531653	0.477768568 Hartree
129	BD*(1)C4-C5		0.017464979	0.551875026 Hartree
130	BD*(1)C4-H13		0.010745921	0.472291327 Hartree
131	BD*(1)C5-C6		0.017451187	0.552333427 Hartree
132	BD*(2)C5-C6		0.395480663	0.039718747 Hartree
133	BD*(1)C5-N10		0.021422353	0.323290128 Hartree
134	BD*(1)C6-C7		0.011560597	0.558081661 Hartree
135	BD*(1)C6-H9		0.010728769	0.472611486 Hartree
136	BD*(1)C7-H8		0.010758798	0.478038431 Hartree
137	BD*(1)N10-H11		0.004380106	0.385290125 Hartree
138	BD*(1)N10-H12		0.004385002	0.385219879 Hartree

ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE