WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H7N2(1+)
Symmetry	C2V
Basis	6-31G(d)
RHF Energy	-302.122850521 Hartree
MP2 Energy	-303.06461454409 Hartree
Dipole Moment	1.0087 Debye
Server	batch (360114)
CPU time	42.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.174474
2	N	-0.758708
3	C	0.174474
4	C	-0.323582
5	C	0.483285
6	C	-0.323582
7	H	0.278961
8	N	-0.923844
9	H	0.436272
10	H	0.436272
11	H	0.278961
12	H	0.305165
13	H	0.456687
14	H	0.305165

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-15.83107 Hartree
2	A1	2	-15.76756 Hartree
3	A1	2	-11.50777 Hartree
4	B2	2	-11.49325 Hartree
5	A1	2	-11.49322 Hartree
6	B2	2	-11.42081 Hartree
7	A1	2	-11.42081 Hartree
8	A1	2	-1.50090 Hartree
9	A1	2	-1.42538 Hartree
10	A1	2	-1.25327 Hartree
11	B2	2	-1.24116 Hartree
12	B2	2	-1.06794 Hartree
13	A1	2	-1.05971 Hartree
14	A1	2	-0.95887 Hartree
15	B2	2	-0.91225 Hartree
16	A1	2	-0.90289 Hartree
17	B2	2	-0.82487 Hartree
18	A1	2	-0.82432 Hartree
19	B2	2	-0.79368 Hartree
20	B1	2	-0.77327 Hartree
21	A1	2	-0.75135 Hartree
22	B2	2	-0.70680 Hartree
23	B1	2	-0.69006 Hartree
24	A2	2	-0.54896 Hartree
25	B1	2	-0.51483 Hartree
26	B1	0	-0.06946 Hartree
27	A2	0	-0.04454 Hartree
28	A1	0	0.03596 Hartree
29	A1	0	0.06867 Hartree
30	B2	0	0.09913 Hartree
31	A1	0	0.11029 Hartree
32	B2	0	0.14183 Hartree
33	A1	0	0.15425 Hartree
34	B1	0	0.16047 Hartree
35	B2	0	0.17691 Hartree
36	A1	0	0.22138 Hartree
37	B2	0	0.28989 Hartree
38	A1	0	0.30788 Hartree
39	B2	0	0.31257 Hartree
40	A1	0	0.37182 Hartree
41	A1	0	0.45877 Hartree
42	B2	0	0.46829 Hartree
43	B2	0	0.54242 Hartree
44	B1	0	0.55364 Hartree
45	A1	0	0.56425 Hartree
46	A1	0	0.59753 Hartree
47	A1	0	0.61725 Hartree
48	A2	0	0.62590 Hartree
49	B2	0	0.64306 Hartree
50	B1	0	0.64746 Hartree
51	A1	0	0.65031 Hartree
52	A2	0	0.71438 Hartree
53	B2	0	0.73336 Hartree
54	A1	0	0.75989 Hartree
55	B1	0	0.76641 Hartree
56	B1	0	0.83422 Hartree
57	B1	0	0.88389 Hartree
58	A1	0	0.89812 Hartree
59	B2	0	0.90092 Hartree
60	A1	0	0.93484 Hartree
61	B2	0	0.93846 Hartree
62	A1	0	0.97902 Hartree
63	B2	0	0.98902 Hartree
64	A1	0	0.99480 Hartree
65	B2	0	0.99998 Hartree
66	A1	0	1.06962 Hartree
67	B2	0	1.08726 Hartree
68	A1	0	1.09723 Hartree
69	B2	0	1.17747 Hartree
70	A1	0	1.20408 Hartree
71	B2	0	1.25784 Hartree
72	A1	0	1.27957 Hartree
73	A2	0	1.28658 Hartree
74	B1	0	1.39442 Hartree
75	B1	0	1.47978 Hartree
76	A1	0	1.49164 Hartree
77	B2	0	1.50754 Hartree
78	A2	0	1.52549 Hartree
79	B1	0	1.55931 Hartree
80	A2	0	1.57714 Hartree
81	A1	0	1.57994 Hartree
82	B2	0	1.68391 Hartree
83	A2	0	1.76817 Hartree
84	A1	0	1.78623 Hartree
85	A1	0	1.87529 Hartree
86	B2	0	1.89888 Hartree
87	A1	0	2.04289 Hartree
88	B1	0	2.06665 Hartree
89	B2	0	2.07036 Hartree
90	A1	0	2.12451 Hartree
91	B2	0	2.18801 Hartree
92	A1	0	2.19335 Hartree
93	A2	0	2.26385 Hartree
94	A1	0	2.28132 Hartree
95	B2	0	2.29782 Hartree
96	B1	0	2.37163 Hartree
97	A1	0	2.40427 Hartree
98	A2	0	2.42280 Hartree
99	B1	0	2.44285 Hartree
100	B2	0	2.53445 Hartree
101	B1	0	2.61940 Hartree
102	A1	0	2.65002 Hartree
103	B2	0	2.75603 Hartree
104	A1	0	2.75851 Hartree
105	A2	0	2.81219 Hartree
106	A1	0	2.83109 Hartree
107	A1	0	2.89414 Hartree
108	B2	0	2.92762 Hartree
109	A1	0	3.00734 Hartree
110	B2	0	3.01771 Hartree
111	B2	0	3.30850 Hartree
112	A1	0	3.59975 Hartree
113	A1	0	4.07758 Hartree
114	A1	0	4.25052 Hartree
115	B2	0	4.33243 Hartree
116	A1	0	4.34440 Hartree
117	A1	0	4.48780 Hartree
118	B2	0	4.53557 Hartree
119	A1	0	4.86243 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.15796
2	N	-0.60191
3	C	0.15796
4	C	-0.36299
5	C	0.37881
6	C	-0.36299
7	H	0.27460
8	N	-0.83055
9	H	0.44847
10	H	0.44847
11	H	0.27460
12	H	0.27106
13	H	0.47544
14	H	0.27106

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999144814	-11.345753326 Hartree
2	C1 Val(2S)	0.936450395	-0.363816697 Hartree
3	C1 Ryd(3S)	0.001805828	1.015578305 Hartree
4	C1 Ryd(4S)	0.000047961	4.119058957 Hartree
5	C1 Val(2p)	0.828405897	-0.230502979 Hartree
6	C1 Ryd(3p)	0.001912999	0.619570239 Hartree
7	C1 Val(2p)	0.987514975	-0.177979716 Hartree
8	C1 Ryd(3p)	0.007791383	0.950077809 Hartree
9	C1 Val(2p)	1.063463787	-0.211763146 Hartree
10	C1 Ryd(3p)	0.008859478	0.740714667 Hartree
11	C1 Ryd(3d)	0.000939293	2.065616650 Hartree
12	C1 Ryd(3d)	0.001733901	2.031792675 Hartree
13	C1 Ryd(3d)	0.001852987	2.616425535 Hartree
14	C1 Ryd(3d)	0.000965591	2.463403680 Hartree
15	C1 Ryd(3d)	0.001151309	2.588503159 Hartree
16	N2 Cor(1S)	1.999320434	-15.645100164 Hartree
17	N2 Val(2S)	1.247652067	-0.848087145 Hartree
18	N2 Ryd(3S)	0.000164055	1.521944798 Hartree
19	N2 Ryd(4S)	0.000011673	4.143134645 Hartree
20	N2 Val(2p)	1.591220256	-0.543308424 Hartree
21	N2 Ryd(3p)	0.001923462	0.839155214 Hartree
22	N2 Val(2p)	1.310096136	-0.488153678 Hartree
23	N2 Ryd(3p)	0.002318975	1.153279236 Hartree
24	N2 Val(2p)	1.436408308	-0.512815456 Hartree
25	N2 Ryd(3p)	0.004643641	1.519875415 Hartree
26	N2 Ryd(3d)	0.000600158	1.803933760 Hartree
27	N2 Ryd(3d)	0.000842988	1.733935254 Hartree
28	N2 Ryd(3d)	0.002897515	2.354252002 Hartree
29	N2 Ryd(3d)	0.002176663	2.288971340 Hartree
30	N2 Ryd(3d)	0.001636812	2.246541301 Hartree
31	C3 Cor(1S)	1.999144814	-11.345753326 Hartree
32	C3 Val(2S)	0.936450395	-0.363816697 Hartree
33	C3 Ryd(3S)	0.001805828	1.015578305 Hartree
34	C3 Ryd(4S)	0.000047961	4.119058957 Hartree
35	C3 Val(2p)	0.828405897	-0.230502979 Hartree
36	C3 Ryd(3p)	0.001912999	0.619570239 Hartree
37	C3 Val(2p)	0.987514975	-0.177979716 Hartree
38	C3 Ryd(3p)	0.007791383	0.950077809 Hartree
39	C3 Val(2p)	1.063463787	-0.211763146 Hartree
40	C3 Ryd(3p)	0.008859478	0.740714667 Hartree
41	C3 Ryd(3d)	0.000939293	2.065616650 Hartree
42	C3 Ryd(3d)	0.001733901	2.031792675 Hartree
43	C3 Ryd(3d)	0.001852987	2.616425535 Hartree
44	C3 Ryd(3d)	0.000965591	2.463403680 Hartree
45	C3 Ryd(3d)	0.001151309	2.588503159 Hartree
46	C4 Cor(1S)	1.999023553	-11.265761175 Hartree
47	C4 Val(2S)	0.964494172	-0.363293730 Hartree
48	C4 Ryd(3S)	0.000838723	1.248079261 Hartree
49	C4 Ryd(4S)	0.000010766	4.229068355 Hartree
50	C4 Val(2p)	1.118826516	-0.272901368 Hartree
51	C4 Ryd(3p)	0.001427256	0.672525939 Hartree
52	C4 Val(2p)	1.171144037	-0.229407002 Hartree
53	C4 Ryd(3p)	0.005029095	1.116820956 Hartree
54	C4 Val(2p)	1.091173335	-0.225019710 Hartree
55	C4 Ryd(3p)	0.006538236	0.870592428 Hartree
56	C4 Ryd(3d)	0.000561158	1.941023914 Hartree
57	C4 Ryd(3d)	0.000801016	2.030894107 Hartree
58	C4 Ryd(3d)	0.001197408	2.532263666 Hartree
59	C4 Ryd(3d)	0.000969940	2.409895341 Hartree
60	C4 Ryd(3d)	0.000955538	2.602962313 Hartree
61	C5 Cor(1S)	1.999040793	-11.349443965 Hartree
62	C5 Val(2S)	0.844883120	-0.297195452 Hartree
63	C5 Ryd(3S)	0.001582967	1.047994289 Hartree
64	C5 Ryd(4S)	0.000077935	4.173252516 Hartree
65	C5 Val(2p)	0.748035262	-0.196428563 Hartree
66	C5 Ryd(3p)	0.000417512	0.697222045 Hartree
67	C5 Val(2p)	1.087050833	-0.224171973 Hartree
68	C5 Ryd(3p)	0.006492571	1.069120742 Hartree
69	C5 Val(2p)	0.916421765	-0.160723919 Hartree
70	C5 Ryd(3p)	0.008804621	1.019361350 Hartree
71	C5 Ryd(3d)	0.000737697	1.990946833 Hartree
72	C5 Ryd(3d)	0.003423753	2.034838938 Hartree
73	C5 Ryd(3d)	0.001552736	2.616831108 Hartree
74	C5 Ryd(3d)	0.000868627	2.450874112 Hartree
75	C5 Ryd(3d)	0.001798809	2.548617796 Hartree
76	C6 Cor(1S)	1.999023553	-11.265761175 Hartree
77	C6 Val(2S)	0.964494172	-0.363293730 Hartree
78	C6 Ryd(3S)	0.000838723	1.248079261 Hartree
79	C6 Ryd(4S)	0.000010766	4.229068355 Hartree
80	C6 Val(2p)	1.118826516	-0.272901368 Hartree
81	C6 Ryd(3p)	0.001427256	0.672525939 Hartree
82	C6 Val(2p)	1.171144037	-0.229407002 Hartree
83	C6 Ryd(3p)	0.005029095	1.116820956 Hartree
84	C6 Val(2p)	1.091173335	-0.225019710 Hartree
85	C6 Ryd(3p)	0.006538236	0.870592428 Hartree
86	C6 Ryd(3d)	0.000561158	1.941023914 Hartree
87	C6 Ryd(3d)	0.000801016	2.030894107 Hartree
88	C6 Ryd(3d)	0.001197408	2.532263666 Hartree
89	C6 Ryd(3d)	0.000969940	2.409895341 Hartree
90	C6 Ryd(3d)	0.000955538	2.602962313 Hartree
91	H7 Val(1S)	0.724929244	0.045639345 Hartree
92	H7 Ryd(2S)	0.000466435	0.560998933 Hartree
93	N8 Cor(1S)	1.999394718	-15.597458691 Hartree
94	N8 Val(2S)	1.306647024	-0.838654165 Hartree
95	N8 Ryd(3S)	0.000272249	1.486497699 Hartree
96	N8 Ryd(4S)	0.000010220	4.021101823 Hartree
97	N8 Val(2p)	1.739476682	-0.537963971 Hartree
98	N8 Ryd(3p)	0.003331462	0.802771261 Hartree
99	N8 Val(2p)	1.447218104	-0.449230314 Hartree
100	N8 Ryd(3p)	0.003284476	1.429911247 Hartree
101	N8 Val(2p)	1.324199135	-0.426961906 Hartree
102	N8 Ryd(3p)	0.002882555	0.862596359 Hartree
103	N8 Ryd(3d)	0.000011098	1.764884042 Hartree
104	N8 Ryd(3d)	0.000763598	2.029458533 Hartree
105	N8 Ryd(3d)	0.001063039	2.542702487 Hartree
106	N8 Ryd(3d)	0.001101643	2.257958941 Hartree
107	N8 Ryd(3d)	0.000889649	2.656632508 Hartree
108	H9 Val(1S)	0.550707044	0.144801146 Hartree
109	H9 Ryd(2S)	0.000822656	0.551092869 Hartree
110	H10 Val(1S)	0.550707044	0.144801146 Hartree
111	H10 Ryd(2S)	0.000822656	0.551092869 Hartree
112	H11 Val(1S)	0.724929244	0.045639345 Hartree
113	H11 Ryd(2S)	0.000466435	0.560998933 Hartree
114	H12 Val(1S)	0.728543358	0.027875258 Hartree
115	H12 Ryd(2S)	0.000395931	0.515033098 Hartree
116	H13 Val(1S)	0.523300274	0.129566485 Hartree
117	H13 Ryd(2S)	0.001259902	0.542657068 Hartree
118	H14 Val(1S)	0.728543358	0.027875258 Hartree
119	H14 Ryd(2S)	0.000395931	0.515033098 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(28.36%)p2.52(71.50%)d0.01(0.15%)	0.740415721	-0.109588321 Hartree
2	BD(1)N2(C1) 2s(36.24%)p1.75(63.57%)d0.01(0.19%)	1.263402291	-0.593180467 Hartree
3	BD(1)C1(C6) 1s(38.82%)p1.57(61.09%)d0.00(0.09%)	0.995954212	-0.227400456 Hartree
4	BD(1)C6(C1) 6s(35.04%)p1.85(64.87%)d0.00(0.09%)	0.996081493	-0.225434875 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.829418213	-0.233848420 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.120592790	-0.275428831 Hartree
7	BD(1)C1(H14) 1s(32.88%)p2.04(67.01%)d0.00(0.11%)	1.261468798	-0.371495057 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.728541952	0.028754170 Hartree
9	BD(1)N2(C3) 2s(36.24%)p1.75(63.57%)d0.01(0.19%)	1.263402291	-0.593180467 Hartree
10	BD(1)C3(N2) 3s(28.36%)p2.52(71.50%)d0.01(0.15%)	0.740415721	-0.109588321 Hartree
11	BD(1)N2(H13) 2s(27.33%)p2.66(72.56%)d0.00(0.10%)	1.475183376	-0.650299085 Hartree
12	BD(1)H13(N2) 13s(100.00%)	0.523284127	0.133879416 Hartree
13	BD(1)C3(C4) 3s(38.82%)p1.57(61.09%)d0.00(0.09%)	0.995954212	-0.227400456 Hartree
14	BD(1)C4(C3) 4s(35.04%)p1.85(64.87%)d0.00(0.09%)	0.996081493	-0.225434875 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.829418213	-0.233848420 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.120592790	-0.275428831 Hartree
17	BD(1)C3(H12) 3s(32.88%)p2.04(67.01%)d0.00(0.11%)	1.261468798	-0.371495057 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.728541952	0.028754170 Hartree
19	BD(1)C4(C5) 4s(33.52%)p1.98(66.38%)d0.00(0.10%)	0.974714590	-0.218913382 Hartree
20	BD(1)C5(C4) 5s(34.54%)p1.89(65.37%)d0.00(0.09%)	1.021053165	-0.256850049 Hartree
21	BD(1)C4(H11) 4s(31.39%)p2.18(68.53%)d0.00(0.08%)	1.262923047	-0.343437104 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.724927809	0.046552334 Hartree
23	BD(1)C5(C6) 5s(34.54%)p1.89(65.37%)d0.00(0.09%)	1.021053165	-0.256850049 Hartree
24	BD(1)C6(C5) 6s(33.52%)p1.98(66.38%)d0.00(0.10%)	0.974714590	-0.218913382 Hartree
25	BD(1)C5(N8) 5s(30.67%)p2.25(69.14%)d0.01(0.18%)	0.812748780	-0.149461271 Hartree
26	BD(1)N8(C5) 8s(39.83%)p1.51(60.10%)d0.00(0.07%)	1.193102418	-0.509514435 Hartree
27	BD(1)C6(H7) 6s(31.39%)p2.18(68.53%)d0.00(0.08%)	1.262923047	-0.343437104 Hartree
28	BD(1)H7(C6) 7s(100.00%)	0.724927809	0.046552334 Hartree
29	BD(1)N8(H9) 8s(30.04%)p2.33(69.89%)d0.00(0.07%)	1.445334294	-0.593104454 Hartree
30	BD(1)H9(N8) 9s(100.00%)	0.550702841	0.146862817 Hartree
31	BD(1)N8(H10) 8s(30.04%)p2.33(69.89%)d0.00(0.07%)	1.445334294	-0.593104454 Hartree
32	BD(1)H10(N8) 10s(100.00%)	0.550702841	0.146862817 Hartree
33	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999147227	-11.346229065 Hartree
34	CR(1)N2 s(100.00%)	1.999321043	-15.645816414 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999147227	-11.346229065 Hartree
36	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999026591	-11.266285375 Hartree
37	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999037955	-11.349919110 Hartree
38	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999026591	-11.266285375 Hartree
39	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999397336	-15.598021723 Hartree
40	LP(1)N2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.592074478	-0.543783997 Hartree
41	LP*(1)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.748297277	-0.199976082 Hartree
42	LP(1)N8 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.741097448	-0.539459513 Hartree
43	RY*(1)C1 s(0.40%)p99.99(93.15%)d16.12(6.45%)	0.007133435	1.165630962 Hartree
44	RY*(2)C1 s(0.24%)p99.99(99.35%)d1.71(0.41%)	0.004163329	0.629391139 Hartree
45	RY*(3)C1 s(0.00%)p1.00(39.50%)d1.53(60.50%)	0.003208950	1.569559543 Hartree
46	RY*(4)C1 s(89.38%)p0.00(0.35%)d0.11(10.27%)	0.000467274	1.231026434 Hartree
47	RY*(5)C1 s(0.00%)p1.00(53.57%)d0.87(46.43%)	0.000364068	1.268672245 Hartree
48	RY*(6)C1 s(3.69%)p0.24(0.88%)d25.84(95.43%)	0.000254090	2.499727601 Hartree
49	RY*(7)C1 s(66.34%)p0.01(0.87%)d0.49(32.79%)	0.000032226	3.554883571 Hartree
50	RY*(8)C1 s(29.20%)p0.19(5.59%)d2.23(65.21%)	0.000005576	2.547628335 Hartree
51	RY*(9)C1 s(10.68%)p0.02(0.22%)d8.34(89.10%)	0.000006619	2.820874083 Hartree
52	RY*(10)C1 s(0.00%)p1.00(7.09%)d13.10(92.91%)	0.000000860	1.882093218 Hartree
53	RY*(1)N2 s(0.09%)p99.99(96.61%)d38.22(3.31%)	0.004150889	1.639287567 Hartree
54	RY*(2)N2 s(0.00%)p1.00(94.88%)d0.05(5.12%)	0.001912158	0.853793527 Hartree
55	RY*(3)N2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.001489498	1.135919612 Hartree
56	RY*(4)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000600158	1.803933760 Hartree
57	RY*(5)N2 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000224815	2.361784856 Hartree
58	RY*(6)N2 s(97.85%)p0.00(0.21%)d0.02(1.94%)	0.000074458	1.645008450 Hartree
59	RY*(7)N2 s(8.70%)p0.09(0.83%)d10.40(90.47%)	0.000040374	2.310660904 Hartree
60	RY*(8)N2 s(1.23%)p1.89(2.33%)d78.35(96.44%)	0.000034768	2.185473861 Hartree
61	RY*(9)N2 s(0.00%)p1.00(5.16%)d18.37(94.84%)	0.000000069	1.719772513 Hartree
62	RY*(10)N2 s(92.32%)p0.00(0.12%)d0.08(7.56%)	0.000002474	3.938183477 Hartree
63	RY*(1)C3 s(0.40%)p99.99(93.15%)d16.12(6.45%)	0.007133435	1.165630962 Hartree
64	RY*(2)C3 s(0.24%)p99.99(99.35%)d1.71(0.41%)	0.004163329	0.629391139 Hartree
65	RY*(3)C3 s(0.00%)p1.00(39.50%)d1.53(60.50%)	0.003208950	1.569559543 Hartree
66	RY*(4)C3 s(89.38%)p0.00(0.35%)d0.11(10.27%)	0.000467274	1.231026434 Hartree
67	RY*(5)C3 s(0.00%)p1.00(53.57%)d0.87(46.43%)	0.000364068	1.268672245 Hartree
68	RY*(6)C3 s(3.69%)p0.24(0.88%)d25.84(95.43%)	0.000254090	2.499727601 Hartree
69	RY*(7)C3 s(66.34%)p0.01(0.87%)d0.49(32.79%)	0.000032226	3.554883570 Hartree
70	RY*(8)C3 s(29.20%)p0.19(5.59%)d2.23(65.21%)	0.000005576	2.547628335 Hartree
71	RY*(9)C3 s(10.68%)p0.02(0.22%)d8.34(89.10%)	0.000006619	2.820874085 Hartree
72	RY*(10)C3 s(0.00%)p1.00(7.09%)d13.10(92.91%)	0.000000860	1.882093218 Hartree
73	RY*(1)C4 s(0.08%)p99.99(97.32%)d34.67(2.60%)	0.005386072	1.225451578 Hartree
74	RY*(2)C4 s(1.41%)p69.47(97.79%)d0.57(0.80%)	0.002878384	0.850647028 Hartree
75	RY*(3)C4 s(0.00%)p1.00(97.56%)d0.02(2.44%)	0.000736196	0.705069337 Hartree
76	RY*(4)C4 s(90.40%)p0.02(1.77%)d0.09(7.83%)	0.000270096	1.236412055 Hartree
77	RY*(5)C4 s(0.00%)p1.00(2.25%)d43.52(97.75%)	0.000262479	2.031768177 Hartree
78	RY*(6)C4 s(7.02%)p0.05(0.37%)d13.19(92.61%)	0.000059360	2.468068833 Hartree
79	RY*(7)C4 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000024480	1.910133909 Hartree
80	RY*(8)C4 s(1.94%)p0.34(0.66%)d50.27(97.40%)	0.000017422	2.413530804 Hartree
81	RY*(9)C4 s(97.33%)p0.00(0.00%)d0.03(2.67%)	0.000007012	4.219970277 Hartree
82	RY*(10)C4 s(1.88%)p1.23(2.31%)d50.99(95.81%)	0.000010736	2.566190865 Hartree
83	RY*(1)C5 s(0.00%)p1.00(95.62%)d0.05(4.38%)	0.006745445	1.154019076 Hartree
84	RY*(2)C5 s(2.65%)p35.47(94.02%)d1.25(3.33%)	0.006653018	1.141013203 Hartree
85	RY*(3)C5 s(0.00%)p1.00(2.31%)d42.23(97.69%)	0.003498328	2.003040860 Hartree
86	RY*(4)C5 s(70.70%)p0.07(4.72%)d0.35(24.58%)	0.000856658	1.506352883 Hartree
87	RY*(5)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000737697	1.990946833 Hartree
88	RY*(6)C5 s(0.00%)p1.00(4.48%)d21.34(95.52%)	0.000298196	2.524977307 Hartree
89	RY*(7)C5 s(0.00%)p1.00(97.69%)d0.02(2.31%)	0.000080922	0.732567642 Hartree
90	RY*(8)C5 s(24.41%)p0.03(0.77%)d3.06(74.81%)	0.000076140	2.168980979 Hartree
91	RY*(9)C5 s(98.19%)p0.00(0.48%)d0.01(1.33%)	0.000044517	3.853657842 Hartree
92	RY*(10)C5 s(4.30%)p0.00(0.02%)d22.26(95.68%)	0.000007740	2.558595795 Hartree
93	RY*(1)C6 s(0.08%)p99.99(97.32%)d34.67(2.60%)	0.005386072	1.225451578 Hartree
94	RY*(2)C6 s(1.41%)p69.47(97.79%)d0.57(0.80%)	0.002878384	0.850647028 Hartree
95	RY*(3)C6 s(0.00%)p1.00(97.56%)d0.02(2.44%)	0.000736196	0.705069337 Hartree
96	RY*(4)C6 s(90.40%)p0.02(1.77%)d0.09(7.83%)	0.000270096	1.236412055 Hartree
97	RY*(5)C6 s(0.00%)p1.00(2.25%)d43.52(97.75%)	0.000262479	2.031768177 Hartree
98	RY*(6)C6 s(7.02%)p0.05(0.37%)d13.19(92.61%)	0.000059360	2.468068833 Hartree
99	RY*(7)C6 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000024480	1.910133909 Hartree
100	RY*(8)C6 s(1.94%)p0.34(0.66%)d50.27(97.40%)	0.000017422	2.413530802 Hartree
101	RY*(9)C6 s(97.33%)p0.00(0.00%)d0.03(2.67%)	0.000007012	4.219970278 Hartree
102	RY*(10)C6 s(1.88%)p1.23(2.31%)d50.99(95.81%)	0.000010736	2.566190865 Hartree
103	RY*(1)H7 s(100.00%)	0.000467870	0.560085944 Hartree
104	RY*(1)N8 s(0.00%)p1.00(95.10%)d0.05(4.90%)	0.003332286	1.557538132 Hartree
105	RY*(2)N8 s(0.00%)p1.00(96.74%)d0.03(3.26%)	0.002473166	0.827062026 Hartree
106	RY*(3)N8 s(40.46%)p1.41(57.06%)d0.06(2.47%)	0.000371851	1.219196489 Hartree
107	RY*(4)N8 s(54.99%)p0.75(41.51%)d0.06(3.50%)	0.000063306	1.195220922 Hartree
108	RY*(5)N8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000011098	1.764884042 Hartree
109	RY*(6)N8 s(3.07%)p0.01(0.03%)d31.57(96.91%)	0.000012571	2.185829082 Hartree
110	RY*(7)N8 s(0.00%)p1.00(3.30%)d29.33(96.70%)	0.000001128	2.006663309 Hartree
111	RY*(8)N8 s(0.00%)p1.00(4.96%)d19.16(95.04%)	0.000005781	2.411043866 Hartree
112	RY*(9)N8 s(98.04%)p0.01(1.37%)d0.01(0.59%)	0.000000419	4.008198522 Hartree
113	RY*(10)N8 s(3.53%)p0.03(0.09%)d27.29(96.38%)	0.000008254	2.661814044 Hartree
114	RY*(1)H9 s(100.00%)	0.000826859	0.549031198 Hartree
115	RY*(1)H10 s(100.00%)	0.000826859	0.549031198 Hartree
116	RY*(1)H11 s(100.00%)	0.000467870	0.560085944 Hartree
117	RY*(1)H12 s(100.00%)	0.000397337	0.514154186 Hartree
118	RY*(1)H13 s(100.00%)	0.001276049	0.538344137 Hartree
119	RY*(1)H14 s(100.00%)	0.000397337	0.514154186 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	237, 238	1.988202575	-1.278714034 Hartree
2	BD(1)C1-C6	239, 240	1.982035869	-1.143903923 Hartree
3	BD(2)C1-C6	241, 242	1.758597025	-0.522840122 Hartree
4	BD(1)C1-H14	243, 244	1.982570483	-0.921353021 Hartree
5	BD(1)N2-C3	245, 246	1.988202574	-1.278714034 Hartree
6	BD(1)N2-H13	247, 248	1.987318564	-1.069887861 Hartree
7	BD(1)C3-C4	249, 250	1.982035869	-1.143903923 Hartree
8	BD(2)C3-C4	251, 252	1.758597025	-0.522840122 Hartree
9	BD(1)C3-H12	253, 254	1.982570483	-0.921353021 Hartree
10	BD(1)C4-C5	255, 256	1.976415815	-1.104693995 Hartree
11	BD(1)C4-H11	257, 258	1.979743185	-0.881390428 Hartree
12	BD(1)C5-C6	259, 260	1.976415814	-1.104693994 Hartree
13	BD(1)C5-N8	261, 262	1.992900831	-1.291143867 Hartree
14	BD(1)C6-H7	263, 264	1.979743185	-0.881390428 Hartree
15	BD(1)N8-H9	265, 266	1.990866208	-1.039536158 Hartree
16	BD(1)N8-H10	267, 268	1.990866209	-1.039536158 Hartree
17	CR(1)C1	269	1.999147227	-11.346229065 Hartree
18	CR(1)N2	270	1.999321043	-15.645816414 Hartree
19	CR(1)C3	271	1.999147227	-11.346229065 Hartree
20	CR(1)C4	272	1.999026591	-11.266285375 Hartree
21	CR(1)C5	273	1.999037955	-11.349919110 Hartree
22	CR(1)C6	274	1.999026591	-11.266285375 Hartree
23	CR(1)N8	275	1.999397336	-15.598021723 Hartree
24	LP(1)N2	276	1.592074478	-0.543783997 Hartree
25	LP*(1)C5	277	0.748297277	-0.199976082 Hartree
26	LP(1)N8	278	1.741097448	-0.539459513 Hartree
27	RY*(1)C1	279	0.007133435	1.165630962 Hartree
28	RY*(2)C1	280	0.004163329	0.629391139 Hartree
29	RY*(3)C1	281	0.003208950	1.569559543 Hartree
30	RY*(4)C1	282	0.000467274	1.231026434 Hartree
31	RY*(5)C1	283	0.000364068	1.268672245 Hartree
32	RY*(6)C1	284	0.000254090	2.499727601 Hartree
33	RY*(7)C1	285	0.000032226	3.554883571 Hartree
34	RY*(8)C1	286	0.000005576	2.547628335 Hartree
35	RY*(9)C1	287	0.000006619	2.820874083 Hartree
36	RY*(10)C1	288	0.000000860	1.882093218 Hartree
37	RY*(1)N2	289	0.004150889	1.639287567 Hartree
38	RY*(2)N2	290	0.001912158	0.853793527 Hartree
39	RY*(3)N2	291	0.001489498	1.135919612 Hartree
40	RY*(4)N2	292	0.000600158	1.803933760 Hartree
41	RY*(5)N2	293	0.000224815	2.361784856 Hartree
42	RY*(6)N2	294	0.000074458	1.645008450 Hartree
43	RY*(7)N2	295	0.000040374	2.310660904 Hartree
44	RY*(8)N2	296	0.000034768	2.185473861 Hartree
45	RY*(9)N2	297	0.000000069	1.719772513 Hartree
46	RY*(10)N2	298	0.000002474	3.938183477 Hartree
47	RY*(1)C3	299	0.007133435	1.165630962 Hartree
48	RY*(2)C3	300	0.004163329	0.629391139 Hartree
49	RY*(3)C3	301	0.003208950	1.569559543 Hartree
50	RY*(4)C3	302	0.000467274	1.231026434 Hartree
51	RY*(5)C3	303	0.000364068	1.268672245 Hartree
52	RY*(6)C3	304	0.000254090	2.499727601 Hartree
53	RY*(7)C3	305	0.000032226	3.554883570 Hartree
54	RY*(8)C3	306	0.000005576	2.547628335 Hartree
55	RY*(9)C3	307	0.000006619	2.820874085 Hartree
56	RY*(10)C3	308	0.000000860	1.882093218 Hartree
57	RY*(1)C4	309	0.005386072	1.225451578 Hartree
58	RY*(2)C4	310	0.002878384	0.850647028 Hartree
59	RY*(3)C4	311	0.000736196	0.705069337 Hartree
60	RY*(4)C4	312	0.000270096	1.236412055 Hartree
61	RY*(5)C4	313	0.000262479	2.031768177 Hartree
62	RY*(6)C4	314	0.000059360	2.468068833 Hartree
63	RY*(7)C4	315	0.000024480	1.910133909 Hartree
64	RY*(8)C4	316	0.000017422	2.413530804 Hartree
65	RY*(9)C4	317	0.000007012	4.219970277 Hartree
66	RY*(10)C4	318	0.000010736	2.566190865 Hartree
67	RY*(1)C5	319	0.006745445	1.154019076 Hartree
68	RY*(2)C5	320	0.006653018	1.141013203 Hartree
69	RY*(3)C5	321	0.003498328	2.003040860 Hartree
70	RY*(4)C5	322	0.000856658	1.506352883 Hartree
71	RY*(5)C5	323	0.000737697	1.990946833 Hartree
72	RY*(6)C5	324	0.000298196	2.524977307 Hartree
73	RY*(7)C5	325	0.000080922	0.732567642 Hartree
74	RY*(8)C5	326	0.000076140	2.168980979 Hartree
75	RY*(9)C5	327	0.000044517	3.853657842 Hartree
76	RY*(10)C5	328	0.000007740	2.558595795 Hartree
77	RY*(1)C6	329	0.005386072	1.225451578 Hartree
78	RY*(2)C6	330	0.002878384	0.850647028 Hartree
79	RY*(3)C6	331	0.000736196	0.705069337 Hartree
80	RY*(4)C6	332	0.000270096	1.236412055 Hartree
81	RY*(5)C6	333	0.000262479	2.031768177 Hartree
82	RY*(6)C6	334	0.000059360	2.468068833 Hartree
83	RY*(7)C6	335	0.000024480	1.910133909 Hartree
84	RY*(8)C6	336	0.000017422	2.413530802 Hartree
85	RY*(9)C6	337	0.000007012	4.219970278 Hartree
86	RY*(10)C6	338	0.000010736	2.566190865 Hartree
87	RY*(1)H7	339	0.000467870	0.560085944 Hartree
88	RY*(1)N8	340	0.003332286	1.557538132 Hartree
89	RY*(2)N8	341	0.002473166	0.827062026 Hartree
90	RY*(3)N8	342	0.000371851	1.219196489 Hartree
91	RY*(4)N8	343	0.000063306	1.195220922 Hartree
92	RY*(5)N8	344	0.000011098	1.764884042 Hartree
93	RY*(6)N8	345	0.000012571	2.185829082 Hartree
94	RY*(7)N8	346	0.000001128	2.006663309 Hartree
95	RY*(8)N8	347	0.000005781	2.411043866 Hartree
96	RY*(9)N8	348	0.000000419	4.008198522 Hartree
97	RY*(10)N8	349	0.000008254	2.661814044 Hartree
98	RY*(1)H9	350	0.000826859	0.549031198 Hartree
99	RY*(1)H10	351	0.000826859	0.549031198 Hartree
100	RY*(1)H11	352	0.000467870	0.560085944 Hartree
101	RY*(1)H12	353	0.000397337	0.514154186 Hartree
102	RY*(1)H13	354	0.001276049	0.538344137 Hartree
103	RY*(1)H14	355	0.000397337	0.514154186 Hartree
104	BD*(1)C1-N2		0.015615437	0.575945246 Hartree
105	BD*(1)C1-C6		0.009999835	0.691068592 Hartree
106	BD*(2)C1-C6		0.191413978	0.013562871 Hartree
107	BD*(1)C1-H14		0.007440266	0.578612134 Hartree
108	BD*(1)N2-C3		0.015615437	0.575945246 Hartree
109	BD*(1)N2-H13		0.011148939	0.553468193 Hartree
110	BD*(1)C3-C4		0.009999835	0.691068592 Hartree
111	BD*(2)C3-C4		0.191413978	0.013562871 Hartree
112	BD*(1)C3-H12		0.007440266	0.578612134 Hartree
113	BD*(1)C4-C5		0.019351940	0.628930564 Hartree
114	BD*(1)C4-H11		0.008107671	0.584505657 Hartree
115	BD*(1)C5-C6		0.019351939	0.628930564 Hartree
116	BD*(1)C5-N8		0.012950366	0.632168161 Hartree
117	BD*(1)C6-H7		0.008107671	0.584505657 Hartree
118	BD*(1)N8-H9		0.005170926	0.593294520 Hartree
119	BD*(1)N8-H10		0.005170926	0.593294520 Hartree

Quote