WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H7N2(1+)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-302.063586228 Hartree
MP2 Energy	-303.01598305805 Hartree
Dipole Moment	9.9276 Debye
Server	batch (360113)
CPU time	55.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.899975
2	C	0.200543
3	C	-0.256071
4	C	0.086403
5	N	-0.470561
6	C	0.086403
7	C	-0.256071
8	H	0.264538
9	H	0.268824
10	H	0.268824
11	H	0.264538
12	H	0.479603
13	H	0.479603
14	H	0.483399

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-15.92176 Hartree
2	-	2	-15.73111 Hartree
3	-	2	-11.50063 Hartree
4	-	2	-11.44194 Hartree
5	-	2	-11.44192 Hartree
6	-	2	-11.42677 Hartree
7	-	2	-11.42675 Hartree
8	-	2	-1.53237 Hartree
9	-	2	-1.41567 Hartree
10	-	2	-1.26289 Hartree
11	-	2	-1.20690 Hartree
12	-	2	-1.04617 Hartree
13	-	2	-1.04267 Hartree
14	-	2	-0.97793 Hartree
15	-	2	-0.96197 Hartree
16	-	2	-0.91706 Hartree
17	-	2	-0.83794 Hartree
18	-	2	-0.82602 Hartree
19	-	2	-0.78333 Hartree
20	-	2	-0.77137 Hartree
21	-	2	-0.70489 Hartree
22	-	2	-0.69295 Hartree
23	-	2	-0.57394 Hartree
24	-	2	-0.56021 Hartree
25	-	2	-0.51177 Hartree
26	-	0	-0.06003 Hartree
27	-	0	-0.03520 Hartree
28	-	0	-0.02996 Hartree
29	-	0	0.04229 Hartree
30	-	0	0.04752 Hartree
31	-	0	0.07881 Hartree
32	-	0	0.13845 Hartree
33	-	0	0.17351 Hartree
34	-	0	0.18534 Hartree
35	-	0	0.18604 Hartree
36	-	0	0.18837 Hartree
37	-	0	0.26410 Hartree
38	-	0	0.31739 Hartree
39	-	0	0.32234 Hartree
40	-	0	0.32944 Hartree
41	-	0	0.48280 Hartree
42	-	0	0.51133 Hartree
43	-	0	0.55071 Hartree
44	-	0	0.55890 Hartree
45	-	0	0.57683 Hartree
46	-	0	0.62006 Hartree
47	-	0	0.63097 Hartree
48	-	0	0.64006 Hartree
49	-	0	0.64499 Hartree
50	-	0	0.64978 Hartree
51	-	0	0.72639 Hartree
52	-	0	0.72644 Hartree
53	-	0	0.74298 Hartree
54	-	0	0.76789 Hartree
55	-	0	0.77312 Hartree
56	-	0	0.81342 Hartree
57	-	0	0.85797 Hartree
58	-	0	0.87731 Hartree
59	-	0	0.88068 Hartree
60	-	0	0.89961 Hartree
61	-	0	0.92523 Hartree
62	-	0	0.92927 Hartree
63	-	0	0.95369 Hartree
64	-	0	0.95686 Hartree
65	-	0	0.98404 Hartree
66	-	0	1.00956 Hartree
67	-	0	1.03450 Hartree
68	-	0	1.04531 Hartree
69	-	0	1.14027 Hartree
70	-	0	1.15791 Hartree
71	-	0	1.20805 Hartree
72	-	0	1.22888 Hartree
73	-	0	1.27978 Hartree
74	-	0	1.32572 Hartree
75	-	0	1.39603 Hartree
76	-	0	1.40491 Hartree
77	-	0	1.52713 Hartree
78	-	0	1.55214 Hartree
79	-	0	1.55804 Hartree
80	-	0	1.61714 Hartree
81	-	0	1.61831 Hartree
82	-	0	1.63465 Hartree
83	-	0	1.76205 Hartree
84	-	0	1.88361 Hartree
85	-	0	1.91680 Hartree
86	-	0	1.93897 Hartree
87	-	0	1.95439 Hartree
88	-	0	1.97322 Hartree
89	-	0	2.03461 Hartree
90	-	0	2.11035 Hartree
91	-	0	2.19118 Hartree
92	-	0	2.26520 Hartree
93	-	0	2.28710 Hartree
94	-	0	2.29050 Hartree
95	-	0	2.31581 Hartree
96	-	0	2.34812 Hartree
97	-	0	2.41052 Hartree
98	-	0	2.41681 Hartree
99	-	0	2.49058 Hartree
100	-	0	2.51446 Hartree
101	-	0	2.53531 Hartree
102	-	0	2.55516 Hartree
103	-	0	2.72308 Hartree
104	-	0	2.73835 Hartree
105	-	0	2.81875 Hartree
106	-	0	2.82943 Hartree
107	-	0	2.86419 Hartree
108	-	0	2.89240 Hartree
109	-	0	3.03531 Hartree
110	-	0	3.06152 Hartree
111	-	0	3.25985 Hartree
112	-	0	3.57556 Hartree
113	-	0	3.97340 Hartree
114	-	0	4.28430 Hartree
115	-	0	4.34758 Hartree
116	-	0	4.38684 Hartree
117	-	0	4.48889 Hartree
118	-	0	4.56422 Hartree
119	-	0	4.84948 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.80085
2	C	0.14543
3	C	-0.30838
4	C	0.11103
5	N	-0.45558
6	C	0.11103
7	C	-0.30838
8	H	0.26173
9	H	0.25560
10	H	0.25560
11	H	0.26173
12	H	0.48894
13	H	0.48894
14	H	0.49314

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999601173	-15.752949834 Hartree
2	N1 Val(2S)	1.387149572	-1.054550875 Hartree
3	N1 Ryd(3S)	0.000032499	1.533886560 Hartree
4	N1 Ryd(4S)	0.000003918	3.916795580 Hartree
5	N1 Val(2p)	1.497215748	-0.613473157 Hartree
6	N1 Ryd(3p)	0.000331105	0.808358056 Hartree
7	N1 Val(2p)	1.408716340	-0.585021194 Hartree
8	N1 Ryd(3p)	0.000921786	0.719822802 Hartree
9	N1 Val(2p)	1.498289439	-0.614614408 Hartree
10	N1 Ryd(3p)	0.002721736	0.865015856 Hartree
11	N1 Ryd(3d)	0.001294192	1.925104648 Hartree
12	N1 Ryd(3d)	0.001144905	2.162742447 Hartree
13	N1 Ryd(3d)	0.001012694	2.101496363 Hartree
14	N1 Ryd(3d)	0.001235194	2.320335455 Hartree
15	N1 Ryd(3d)	0.001176035	2.174687925 Hartree
16	C2 Cor(1S)	1.998783959	-11.349194707 Hartree
17	C2 Val(2S)	0.860169198	-0.341355246 Hartree
18	C2 Ryd(3S)	0.001079472	0.973886665 Hartree
19	C2 Ryd(4S)	0.000078824	4.296155912 Hartree
20	C2 Val(2p)	1.075469965	-0.299136954 Hartree
21	C2 Ryd(3p)	0.003306296	0.676083049 Hartree
22	C2 Val(2p)	0.767484339	-0.165820491 Hartree
23	C2 Ryd(3p)	0.005653894	1.102325153 Hartree
24	C2 Val(2p)	1.130969228	-0.267555922 Hartree
25	C2 Ryd(3p)	0.005517595	0.888557447 Hartree
26	C2 Ryd(3d)	0.000474907	1.986299675 Hartree
27	C2 Ryd(3d)	0.001368346	2.016113856 Hartree
28	C2 Ryd(3d)	0.000995075	2.547147200 Hartree
29	C2 Ryd(3d)	0.001523312	2.362775391 Hartree
30	C2 Ryd(3d)	0.001697001	2.575059605 Hartree
31	C3 Cor(1S)	1.998943176	-11.267162973 Hartree
32	C3 Val(2S)	0.971395792	-0.363557437 Hartree
33	C3 Ryd(3S)	0.000874033	1.183246410 Hartree
34	C3 Ryd(4S)	0.000022712	4.268313187 Hartree
35	C3 Val(2p)	1.037315435	-0.254984477 Hartree
36	C3 Ryd(3p)	0.001722344	0.668396831 Hartree
37	C3 Val(2p)	1.122998400	-0.235172609 Hartree
38	C3 Ryd(3p)	0.006456170	0.847157187 Hartree
39	C3 Val(2p)	1.159772739	-0.227595895 Hartree
40	C3 Ryd(3p)	0.004344845	1.079432960 Hartree
41	C3 Ryd(3d)	0.000559318	2.014319770 Hartree
42	C3 Ryd(3d)	0.000797983	1.965486772 Hartree
43	C3 Ryd(3d)	0.001325830	2.516907388 Hartree
44	C3 Ryd(3d)	0.000784363	2.513024016 Hartree
45	C3 Ryd(3d)	0.001069315	2.500256704 Hartree
46	C4 Cor(1S)	1.999221235	-11.298056140 Hartree
47	C4 Val(2S)	0.937394445	-0.327665549 Hartree
48	C4 Ryd(3S)	0.001704569	1.099548258 Hartree
49	C4 Ryd(4S)	0.000062593	4.119018564 Hartree
50	C4 Val(2p)	0.849852804	-0.193397623 Hartree
51	C4 Ryd(3p)	0.001311116	0.662431966 Hartree
52	C4 Val(2p)	1.022195734	-0.146945248 Hartree
53	C4 Ryd(3p)	0.010262946	0.777612749 Hartree
54	C4 Val(2p)	1.051501150	-0.165698131 Hartree
55	C4 Ryd(3p)	0.009088893	0.994856821 Hartree
56	C4 Ryd(3d)	0.000912799	2.078704190 Hartree
57	C4 Ryd(3d)	0.000884326	2.113552035 Hartree
58	C4 Ryd(3d)	0.001752838	2.670768334 Hartree
59	C4 Ryd(3d)	0.000860326	2.550876253 Hartree
60	C4 Ryd(3d)	0.001960065	2.551466017 Hartree
61	N5 Cor(1S)	1.999451331	-15.529246087 Hartree
62	N5 Val(2S)	1.379573362	-0.793896360 Hartree
63	N5 Ryd(3S)	0.000213848	1.925951992 Hartree
64	N5 Ryd(4S)	0.000003973	4.072230335 Hartree
65	N5 Val(2p)	1.128454093	-0.301041341 Hartree
66	N5 Ryd(3p)	0.000318682	0.952407920 Hartree
67	N5 Val(2p)	1.710863496	-0.485865284 Hartree
68	N5 Ryd(3p)	0.006134085	1.006006926 Hartree
69	N5 Val(2p)	1.211019589	-0.319378697 Hartree
70	N5 Ryd(3p)	0.003701772	1.290333189 Hartree
71	N5 Ryd(3d)	0.004022067	1.891793291 Hartree
72	N5 Ryd(3d)	0.000365657	1.915776255 Hartree
73	N5 Ryd(3d)	0.005843760	2.533735252 Hartree
74	N5 Ryd(3d)	0.003910050	2.081531958 Hartree
75	N5 Ryd(3d)	0.001699774	2.343500562 Hartree
76	C6 Cor(1S)	1.999221235	-11.298056140 Hartree
77	C6 Val(2S)	0.937394445	-0.327665549 Hartree
78	C6 Ryd(3S)	0.001704569	1.099548258 Hartree
79	C6 Ryd(4S)	0.000062593	4.119018564 Hartree
80	C6 Val(2p)	0.849852804	-0.193397623 Hartree
81	C6 Ryd(3p)	0.001311116	0.662431966 Hartree
82	C6 Val(2p)	1.022195734	-0.146945248 Hartree
83	C6 Ryd(3p)	0.010262946	0.777612749 Hartree
84	C6 Val(2p)	1.051501150	-0.165698131 Hartree
85	C6 Ryd(3p)	0.009088893	0.994856821 Hartree
86	C6 Ryd(3d)	0.000912799	2.078704190 Hartree
87	C6 Ryd(3d)	0.000884326	2.113552035 Hartree
88	C6 Ryd(3d)	0.001752838	2.670768334 Hartree
89	C6 Ryd(3d)	0.000860326	2.550876253 Hartree
90	C6 Ryd(3d)	0.001960065	2.551466017 Hartree
91	C7 Cor(1S)	1.998943176	-11.267162973 Hartree
92	C7 Val(2S)	0.971395792	-0.363557437 Hartree
93	C7 Ryd(3S)	0.000874033	1.183246410 Hartree
94	C7 Ryd(4S)	0.000022712	4.268313187 Hartree
95	C7 Val(2p)	1.037315435	-0.254984477 Hartree
96	C7 Ryd(3p)	0.001722344	0.668396831 Hartree
97	C7 Val(2p)	1.122998400	-0.235172609 Hartree
98	C7 Ryd(3p)	0.006456170	0.847157187 Hartree
99	C7 Val(2p)	1.159772739	-0.227595895 Hartree
100	C7 Ryd(3p)	0.004344845	1.079432960 Hartree
101	C7 Ryd(3d)	0.000559318	2.014319770 Hartree
102	C7 Ryd(3d)	0.000797983	1.965486772 Hartree
103	C7 Ryd(3d)	0.001325830	2.516907388 Hartree
104	C7 Ryd(3d)	0.000784363	2.513024016 Hartree
105	C7 Ryd(3d)	0.001069315	2.500256704 Hartree
106	H8 Val(1S)	0.737749135	0.023249544 Hartree
107	H8 Ryd(2S)	0.000520846	0.543443861 Hartree
108	H9 Val(1S)	0.743688011	0.068002648 Hartree
109	H9 Ryd(2S)	0.000709857	0.573670967 Hartree
110	H10 Val(1S)	0.743688011	0.068002648 Hartree
111	H10 Ryd(2S)	0.000709857	0.573670967 Hartree
112	H11 Val(1S)	0.737749135	0.023249544 Hartree
113	H11 Ryd(2S)	0.000520846	0.543443861 Hartree
114	H12 Val(1S)	0.510158585	0.046374183 Hartree
115	H12 Ryd(2S)	0.000898261	0.503901621 Hartree
116	H13 Val(1S)	0.510158585	0.046374183 Hartree
117	H13 Ryd(2S)	0.000898261	0.503901621 Hartree
118	H14 Val(1S)	0.506087518	0.049907008 Hartree
119	H14 Ryd(2S)	0.000773210	0.488688524 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(C2) 1s(31.71%)p2.15(68.23%)d0.00(0.06%)	1.329352836	-0.683126012 Hartree
2	BD(1)C2(N1) 2s(22.60%)p3.41(77.13%)d0.01(0.27%)	0.692422433	-0.206236869 Hartree
3	BD(1)N1(H12) 1s(22.78%)p3.39(77.13%)d0.00(0.10%)	1.488102941	-0.723365331 Hartree
4	BD(1)H12(N1) 12s(100.00%)	0.510154158	0.048578980 Hartree
5	BD(1)N1(H13) 1s(22.78%)p3.39(77.13%)d0.00(0.10%)	1.488102941	-0.723365331 Hartree
6	BD(1)H13(N1) 13s(100.00%)	0.510154158	0.048578980 Hartree
7	BD(1)N1(H14) 1s(22.68%)p3.40(77.22%)d0.00(0.09%)	1.491747114	-0.724961080 Hartree
8	BD(1)H14(N1) 14s(100.00%)	0.506080430	0.052696111 Hartree
9	BD(1)C2(C3) 2s(38.65%)p1.59(61.27%)d0.00(0.08%)	1.035302816	-0.272274053 Hartree
10	BD(1)C3(C2) 3s(33.53%)p1.98(66.38%)d0.00(0.09%)	0.962253860	-0.202829785 Hartree
11	BD(2)C2(C3) 2s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.076340345	-0.302321031 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.038391364	-0.255535597 Hartree
13	BD(1)C2(C7) 2s(38.65%)p1.59(61.27%)d0.00(0.08%)	1.035299132	-0.272271504 Hartree
14	BD(1)C7(C2) 7s(33.53%)p1.98(66.38%)d0.00(0.09%)	0.962254819	-0.202830524 Hartree
15	BD(1)C3(C4) 3s(34.96%)p1.86(64.95%)d0.00(0.09%)	1.046377746	-0.243525172 Hartree
16	BD(1)C4(C3) 4s(36.88%)p1.71(63.01%)d0.00(0.11%)	0.955175927	-0.184675184 Hartree
17	BD(1)C3(H11) 3s(31.46%)p2.18(68.45%)d0.00(0.09%)	1.252665756	-0.349920349 Hartree
18	BD(1)H11(C3) 11s(100.00%)	0.737747532	0.024190958 Hartree
19	BD(1)C4(N5) 4s(31.24%)p2.20(68.64%)d0.00(0.12%)	0.813096431	-0.100975734 Hartree
20	BD(1)N5(C4) 5s(35.70%)p1.79(63.96%)d0.01(0.34%)	1.186170463	-0.459474405 Hartree
21	BD(2)C4(N5) 4s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.850976122	-0.195422005 Hartree
22	BD(2)N5(C4) 5s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.132448606	-0.304302269 Hartree
23	BD(1)C4(H10) 4s(31.83%)p2.14(68.06%)d0.00(0.11%)	1.253998869	-0.314199078 Hartree
24	BD(1)H10(C4) 10s(100.00%)	0.743682081	0.069830678 Hartree
25	BD(1)N5(C6) 5s(35.70%)p1.79(63.96%)d0.01(0.34%)	1.186169746	-0.459474253 Hartree
26	BD(1)C6(N5) 6s(31.24%)p2.20(68.64%)d0.00(0.12%)	0.813096421	-0.100975725 Hartree
27	BD(1)C6(C7) 6s(36.88%)p1.71(63.01%)d0.00(0.11%)	0.955176126	-0.184675177 Hartree
28	BD(1)C7(C6) 7s(34.96%)p1.86(64.95%)d0.00(0.09%)	1.046377719	-0.243525199 Hartree
29	BD(1)C6(H9) 6s(31.83%)p2.14(68.06%)d0.00(0.11%)	1.253998908	-0.314199058 Hartree
30	BD(1)H9(C6) 9s(100.00%)	0.743682081	0.069830678 Hartree
31	BD(1)C7(H8) 7s(31.46%)p2.18(68.45%)d0.00(0.09%)	1.252670536	-0.349920820 Hartree
32	BD(1)H8(C7) 8s(100.00%)	0.737747532	0.024190958 Hartree
33	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999601661	-15.753170908 Hartree
34	CR(1)C2 s(100.00%)	1.998782010	-11.349618899 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998945757	-11.267892124 Hartree
36	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999225589	-11.298424004 Hartree
37	CR(1)N5 s(100.00%)p0.00(0.00%)	1.999450887	-15.530162797 Hartree
38	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999225589	-11.298424010 Hartree
39	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998945762	-11.267892307 Hartree
40	LP(1)N5 s(28.48%)p2.51(71.36%)d0.01(0.16%)	1.942552470	-0.672035442 Hartree
41	LP*(1)C6 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.851280994	-0.197780394 Hartree
42	LP(1)C7 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.038685379	-0.258299035 Hartree
43	RY*(1)N1 s(0.00%)p1.00(92.79%)d0.08(7.21%)	0.002829066	0.956959835 Hartree
44	RY*(2)N1 s(0.00%)p1.00(34.28%)d1.92(65.72%)	0.000884715	1.671243820 Hartree
45	RY*(3)N1 s(6.67%)p13.18(87.88%)d0.82(5.45%)	0.000143765	0.841349100 Hartree
46	RY*(4)N1 s(5.03%)p8.83(44.43%)d10.04(50.53%)	0.000025307	1.432770406 Hartree
47	RY*(5)N1 s(0.00%)p1.00(2.00%)d49.08(98.00%)	0.000024499	2.230889200 Hartree
48	RY*(6)N1 s(89.35%)p0.09(7.92%)d0.03(2.73%)	0.000014300	1.474425662 Hartree
49	RY*(7)N1 s(98.73%)p0.01(0.95%)d0.00(0.33%)	0.000001633	3.887379473 Hartree
50	RY*(8)N1 s(0.00%)p1.00(5.34%)d17.72(94.66%)	0.000006703	1.936450655 Hartree
51	RY*(9)N1 s(0.21%)p24.55(5.22%)d99.99(94.56%)	0.000003549	2.204244562 Hartree
52	RY*(10)N1 s(0.05%)p99.99(19.48%)d99.99(80.46%)	0.000005307	1.879912174 Hartree
53	RY*(1)C2 s(10.47%)p7.71(80.73%)d0.84(8.80%)	0.005752205	1.318251498 Hartree
54	RY*(2)C2 s(0.00%)p1.00(96.96%)d0.03(3.04%)	0.005462753	0.941098598 Hartree
55	RY*(3)C2 s(0.83%)p99.99(92.97%)d7.44(6.20%)	0.002629745	0.760979786 Hartree
56	RY*(4)C2 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.001640125	2.014939283 Hartree
57	RY*(5)C2 s(29.67%)p0.64(18.94%)d1.73(51.39%)	0.000422769	1.616970124 Hartree
58	RY*(6)C2 s(0.00%)p1.00(3.09%)d31.33(96.91%)	0.000217977	2.485660421 Hartree
59	RY*(7)C2 s(56.34%)p0.02(1.37%)d0.75(42.28%)	0.000148480	1.721897300 Hartree
60	RY*(8)C2 s(2.08%)p2.70(5.62%)d44.29(92.30%)	0.000105010	1.931242804 Hartree
61	RY*(9)C2 s(92.38%)p0.00(0.05%)d0.08(7.57%)	0.000037590	3.956449442 Hartree
62	RY*(10)C2 s(8.31%)p0.07(0.59%)d10.96(91.09%)	0.000008022	2.656573733 Hartree
63	RY*(1)C3 s(0.59%)p99.99(96.74%)d4.56(2.67%)	0.004585611	1.119243017 Hartree
64	RY*(2)C3 s(0.70%)p99.99(97.23%)d2.96(2.07%)	0.002678112	0.886448108 Hartree
65	RY*(3)C3 s(0.01%)p99.99(72.91%)d99.99(27.08%)	0.001671300	1.034562034 Hartree
66	RY*(4)C3 s(22.47%)p0.84(18.94%)d2.61(58.59%)	0.000345901	1.557457906 Hartree
67	RY*(5)C3 s(75.95%)p0.08(5.93%)d0.24(18.12%)	0.000318685	1.221100683 Hartree
68	RY*(6)C3 s(0.14%)p13.22(1.88%)d99.99(97.98%)	0.000088382	2.513238081 Hartree
69	RY*(7)C3 s(16.71%)p0.15(2.55%)d4.83(80.74%)	0.000036416	2.743050540 Hartree
70	RY*(8)C3 s(2.03%)p0.00(0.00%)d48.27(97.97%)	0.000010812	2.540610739 Hartree
71	RY*(9)C3 s(81.43%)p0.01(0.46%)d0.22(18.11%)	0.000012589	4.004570148 Hartree
72	RY*(10)C3 s(0.03%)p99.99(3.68%)d99.99(96.29%)	0.000000164	1.907489602 Hartree
73	RY*(1)C4 s(2.60%)p33.89(88.26%)d3.51(9.14%)	0.007462913	1.047510684 Hartree
74	RY*(2)C4 s(1.29%)p75.20(97.32%)d1.07(1.38%)	0.005906168	0.905390455 Hartree
75	RY*(3)C4 s(0.01%)p1.00(3.64%)d26.45(96.35%)	0.001377543	2.189081735 Hartree
76	RY*(4)C4 s(5.15%)p1.79(9.23%)d16.64(85.62%)	0.000727427	2.412676988 Hartree
77	RY*(5)C4 s(0.03%)p99.99(89.96%)d99.99(10.00%)	0.000607345	0.779703497 Hartree
78	RY*(6)C4 s(88.87%)p0.01(0.72%)d0.12(10.41%)	0.000345317	1.298571779 Hartree
79	RY*(7)C4 s(21.78%)p0.10(2.22%)d3.49(75.99%)	0.000054001	3.108091182 Hartree
80	RY*(8)C4 s(79.46%)p0.03(2.60%)d0.23(17.95%)	0.000003728	3.453988474 Hartree
81	RY*(9)C4 s(0.85%)p0.07(0.06%)d99.99(99.09%)	0.000008354	2.495526044 Hartree
82	RY*(10)C4 s(0.00%)p1.00(6.39%)d14.65(93.61%)	0.000000105	1.890227663 Hartree
83	RY*(1)N5 s(0.06%)p99.99(99.71%)d3.46(0.22%)	0.005322420	1.021348342 Hartree
84	RY*(2)N5 s(0.00%)p1.00(98.21%)d0.02(1.79%)	0.002338944	1.239432414 Hartree
85	RY*(3)N5 s(0.00%)p1.00(1.34%)d73.88(98.66%)	0.000407539	1.902367143 Hartree
86	RY*(4)N5 s(0.01%)p1.00(94.97%)d0.05(5.02%)	0.000303276	0.972509784 Hartree
87	RY*(5)N5 s(0.00%)p1.00(2.26%)d43.17(97.74%)	0.000268432	2.574888055 Hartree
88	RY*(6)N5 s(70.78%)p0.00(0.02%)d0.41(29.20%)	0.000070985	1.989581650 Hartree
89	RY*(7)N5 s(8.16%)p0.05(0.45%)d11.20(91.39%)	0.000053159	2.100620507 Hartree
90	RY*(8)N5 s(26.22%)p0.00(0.05%)d2.81(73.73%)	0.000017597	2.284654627 Hartree
91	RY*(9)N5 s(94.90%)p0.00(0.02%)d0.05(5.09%)	0.000000959	4.035404790 Hartree
92	RY*(10)N5 s(0.01%)p1.00(4.05%)d23.68(95.94%)	0.000000055	1.888481764 Hartree
93	RY*(1)C6 s(2.60%)p33.89(88.26%)d3.51(9.14%)	0.007462902	1.047515692 Hartree
94	RY*(2)C6 s(1.29%)p75.21(97.32%)d1.07(1.38%)	0.005906145	0.905382488 Hartree
95	RY*(3)C6 s(0.01%)p99.99(2.82%)d99.99(97.17%)	0.001073116	2.202802456 Hartree
96	RY*(4)C6 s(5.14%)p1.79(9.23%)d16.64(85.63%)	0.000727407	2.412717507 Hartree
97	RY*(5)C6 s(0.03%)p99.99(90.75%)d99.99(9.22%)	0.000606728	0.768289298 Hartree
98	RY*(6)C6 s(88.87%)p0.01(0.72%)d0.12(10.41%)	0.000345317	1.298580410 Hartree
99	RY*(7)C6 s(21.78%)p0.10(2.22%)d3.49(75.99%)	0.000054001	3.108091269 Hartree
100	RY*(8)C6 s(79.48%)p0.03(2.60%)d0.23(17.92%)	0.000003720	3.456585683 Hartree
101	RY*(9)C6 s(0.83%)p0.07(0.06%)d99.99(99.11%)	0.000008362	2.492929168 Hartree
102	RY*(10)C6 s(0.00%)p1.00(6.39%)d14.65(93.61%)	0.000000105	1.890232890 Hartree
103	RY*(1)C7 s(0.59%)p99.99(96.74%)d4.56(2.68%)	0.004585542	1.119313975 Hartree
104	RY*(2)C7 s(0.70%)p99.99(97.26%)d2.93(2.04%)	0.002676960	0.886154231 Hartree
105	RY*(3)C7 s(0.01%)p99.99(76.07%)d99.99(23.92%)	0.001380366	0.992294649 Hartree
106	RY*(4)C7 s(33.82%)p0.42(14.21%)d1.54(51.98%)	0.000340087	1.514438759 Hartree
107	RY*(5)C7 s(64.60%)p0.12(7.45%)d0.43(27.95%)	0.000316925	1.309349724 Hartree
108	RY*(6)C7 s(0.14%)p13.22(1.88%)d99.99(97.98%)	0.000088380	2.513229112 Hartree
109	RY*(7)C7 s(16.71%)p0.15(2.55%)d4.83(80.74%)	0.000036415	2.743090046 Hartree
110	RY*(8)C7 s(2.02%)p0.00(0.00%)d48.53(97.98%)	0.000010813	2.540321317 Hartree
111	RY*(9)C7 s(81.44%)p0.01(0.46%)d0.22(18.11%)	0.000012587	4.004831950 Hartree
112	RY*(10)C7 s(0.03%)p99.99(3.68%)d99.99(96.29%)	0.000000164	1.907511955 Hartree
113	RY*(1)H8 s(100.00%)	0.000522449	0.542502448 Hartree
114	RY*(1)H9 s(100.00%)	0.000715787	0.571842936 Hartree
115	RY*(1)H10 s(100.00%)	0.000715787	0.571842936 Hartree
116	RY*(1)H11 s(100.00%)	0.000522449	0.542502448 Hartree
117	RY*(1)H12 s(100.00%)	0.000902688	0.501696824 Hartree
118	RY*(1)H13 s(100.00%)	0.000902688	0.501696824 Hartree
119	RY*(1)H14 s(100.00%)	0.000780299	0.485899421 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-C2	118, 119	1.994461702	-1.220516101 Hartree
2	BD(1)N1-H12	120, 121	1.993249848	-1.125434605 Hartree
3	BD(1)N1-H13	122, 123	1.993249849	-1.125434605 Hartree
4	BD(1)N1-H14	124, 125	1.990260208	-1.123036170 Hartree
5	BD(1)C2-C3	126, 127	1.978246933	-1.140143585 Hartree
6	BD(2)C2-C3	128, 129	1.719651140	-0.529148288 Hartree
7	BD(1)C2-C7	130, 131	1.978245571	-1.140142102 Hartree
8	BD(1)C3-C4	132, 133	1.980464816	-1.098711638 Hartree
9	BD(1)C3-H11	134, 135	1.981346478	-0.894146243 Hartree
10	BD(1)C4-N5	136, 137	1.987902671	-1.223339707 Hartree
11	BD(2)C4-N5	138, 139	1.671071178	-0.511761061 Hartree
12	BD(1)C4-H10	140, 141	1.983467863	-0.864418061 Hartree
13	BD(1)N5-C6	142, 143	1.987902255	-1.223339841 Hartree
14	BD(1)C6-C7	144, 145	1.980464858	-1.098711655 Hartree
15	BD(1)C6-H9	146, 147	1.983467942	-0.864418147 Hartree
16	BD(1)C7-H8	148, 149	1.981349804	-0.894146349 Hartree
17	CR(1)N1	150	1.999601661	-15.753170908 Hartree
18	CR(1)C2	151	1.998782010	-11.349618899 Hartree
19	CR(1)C3	152	1.998945757	-11.267892124 Hartree
20	CR(1)C4	153	1.999225589	-11.298424004 Hartree
21	CR(1)N5	154	1.999450887	-15.530162797 Hartree
22	CR(1)C6	155	1.999225589	-11.298424010 Hartree
23	CR(1)C7	156	1.998945762	-11.267892307 Hartree
24	LP(1)N5	157	1.942552470	-0.672035442 Hartree
25	LP*(1)C6	158	0.851280994	-0.197780394 Hartree
26	LP(1)C7	159	1.038685379	-0.258299035 Hartree
27	RY*(1)N1	160	0.002829066	0.956959835 Hartree
28	RY*(2)N1	161	0.000884715	1.671243820 Hartree
29	RY*(3)N1	162	0.000143765	0.841349100 Hartree
30	RY*(4)N1	163	0.000025307	1.432770406 Hartree
31	RY*(5)N1	164	0.000024499	2.230889200 Hartree
32	RY*(6)N1	165	0.000014300	1.474425662 Hartree
33	RY*(7)N1	166	0.000001633	3.887379473 Hartree
34	RY*(8)N1	167	0.000006703	1.936450655 Hartree
35	RY*(9)N1	168	0.000003549	2.204244562 Hartree
36	RY*(10)N1	169	0.000005307	1.879912174 Hartree
37	RY*(1)C2	170	0.005752205	1.318251498 Hartree
38	RY*(2)C2	171	0.005462753	0.941098598 Hartree
39	RY*(3)C2	172	0.002629745	0.760979786 Hartree
40	RY*(4)C2	173	0.001640125	2.014939283 Hartree
41	RY*(5)C2	174	0.000422769	1.616970124 Hartree
42	RY*(6)C2	175	0.000217977	2.485660421 Hartree
43	RY*(7)C2	176	0.000148480	1.721897300 Hartree
44	RY*(8)C2	177	0.000105010	1.931242804 Hartree
45	RY*(9)C2	178	0.000037590	3.956449442 Hartree
46	RY*(10)C2	179	0.000008022	2.656573733 Hartree
47	RY*(1)C3	180	0.004585611	1.119243017 Hartree
48	RY*(2)C3	181	0.002678112	0.886448108 Hartree
49	RY*(3)C3	182	0.001671300	1.034562034 Hartree
50	RY*(4)C3	183	0.000345901	1.557457906 Hartree
51	RY*(5)C3	184	0.000318685	1.221100683 Hartree
52	RY*(6)C3	185	0.000088382	2.513238081 Hartree
53	RY*(7)C3	186	0.000036416	2.743050540 Hartree
54	RY*(8)C3	187	0.000010812	2.540610739 Hartree
55	RY*(9)C3	188	0.000012589	4.004570148 Hartree
56	RY*(10)C3	189	0.000000164	1.907489602 Hartree
57	RY*(1)C4	190	0.007462913	1.047510684 Hartree
58	RY*(2)C4	191	0.005906168	0.905390455 Hartree
59	RY*(3)C4	192	0.001377543	2.189081735 Hartree
60	RY*(4)C4	193	0.000727427	2.412676988 Hartree
61	RY*(5)C4	194	0.000607345	0.779703497 Hartree
62	RY*(6)C4	195	0.000345317	1.298571779 Hartree
63	RY*(7)C4	196	0.000054001	3.108091182 Hartree
64	RY*(8)C4	197	0.000003728	3.453988474 Hartree
65	RY*(9)C4	198	0.000008354	2.495526044 Hartree
66	RY*(10)C4	199	0.000000105	1.890227663 Hartree
67	RY*(1)N5	200	0.005322420	1.021348342 Hartree
68	RY*(2)N5	201	0.002338944	1.239432414 Hartree
69	RY*(3)N5	202	0.000407539	1.902367143 Hartree
70	RY*(4)N5	203	0.000303276	0.972509784 Hartree
71	RY*(5)N5	204	0.000268432	2.574888055 Hartree
72	RY*(6)N5	205	0.000070985	1.989581650 Hartree
73	RY*(7)N5	206	0.000053159	2.100620507 Hartree
74	RY*(8)N5	207	0.000017597	2.284654627 Hartree
75	RY*(9)N5	208	0.000000959	4.035404790 Hartree
76	RY*(10)N5	209	0.000000055	1.888481764 Hartree
77	RY*(1)C6	210	0.007462902	1.047515692 Hartree
78	RY*(2)C6	211	0.005906145	0.905382488 Hartree
79	RY*(3)C6	212	0.001073116	2.202802456 Hartree
80	RY*(4)C6	213	0.000727407	2.412717507 Hartree
81	RY*(5)C6	214	0.000606728	0.768289298 Hartree
82	RY*(6)C6	215	0.000345317	1.298580410 Hartree
83	RY*(7)C6	216	0.000054001	3.108091269 Hartree
84	RY*(8)C6	217	0.000003720	3.456585683 Hartree
85	RY*(9)C6	218	0.000008362	2.492929168 Hartree
86	RY*(10)C6	219	0.000000105	1.890232890 Hartree
87	RY*(1)C7	220	0.004585542	1.119313975 Hartree
88	RY*(2)C7	221	0.002676960	0.886154231 Hartree
89	RY*(3)C7	222	0.001380366	0.992294649 Hartree
90	RY*(4)C7	223	0.000340087	1.514438759 Hartree
91	RY*(5)C7	224	0.000316925	1.309349724 Hartree
92	RY*(6)C7	225	0.000088380	2.513229112 Hartree
93	RY*(7)C7	226	0.000036415	2.743090046 Hartree
94	RY*(8)C7	227	0.000010813	2.540321317 Hartree
95	RY*(9)C7	228	0.000012587	4.004831950 Hartree
96	RY*(10)C7	229	0.000000164	1.907511955 Hartree
97	RY*(1)H8	230	0.000522449	0.542502448 Hartree
98	RY*(1)H9	231	0.000715787	0.571842936 Hartree
99	RY*(1)H10	232	0.000715787	0.571842936 Hartree
100	RY*(1)H11	233	0.000522449	0.542502448 Hartree
101	RY*(1)H12	234	0.000902688	0.501696824 Hartree
102	RY*(1)H13	235	0.000902688	0.501696824 Hartree
103	RY*(1)H14	236	0.000780299	0.485899421 Hartree
104	BD*(1)N1-C2		0.027313566	0.331153221 Hartree
105	BD*(1)N1-H12		0.005007251	0.450648254 Hartree
106	BD*(1)N1-H13		0.005007251	0.450648254 Hartree
107	BD*(1)N1-H14		0.007567335	0.450771201 Hartree
108	BD*(1)C2-C3		0.019309742	0.665039748 Hartree
109	BD*(2)C2-C3		0.395080569	-0.028708340 Hartree
110	BD*(1)C2-C7		0.019308379	0.665040073 Hartree
111	BD*(1)C3-C4		0.021088857	0.670511282 Hartree
112	BD*(1)C3-H11		0.009066809	0.568416852 Hartree
113	BD*(1)C4-N5		0.011364222	0.662889568 Hartree
114	BD*(2)C4-N5		0.312353551	0.012036787 Hartree
115	BD*(1)C4-H10		0.014213088	0.620049661 Hartree
116	BD*(1)N5-C6		0.011363910	0.662889863 Hartree
117	BD*(1)C6-C7		0.021088986	0.670511278 Hartree
118	BD*(1)C6-H9		0.014213047	0.620049767 Hartree
119	BD*(1)C7-H8		0.009068264	0.568416487 Hartree

Quote