WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C2H3N3
Symmetry	C2V
Basis	6-31G(d)
RHF Energy	-240.778035736 Hartree
MP2 Energy	-241.53368662566 Hartree
Dipole Moment	0.4137 Debye
Server	batch (360118)
CPU time	7.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.052166
2	C	-0.052166
3	N	-0.303278
4	N	-0.248176
5	N	-0.303278
6	H	0.457132
7	H	0.250965
8	H	0.250965

Molecular Orbitals

Display Range		- / 81
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-15.69268 Hartree
2	B2	2	-15.62920 Hartree
3	A1	2	-15.62914 Hartree
4	A1	2	-11.27158 Hartree
5	B2	2	-11.27040 Hartree
6	A1	2	-1.44476 Hartree
7	B2	2	-1.19189 Hartree
8	A1	2	-1.10292 Hartree
9	A1	2	-0.86079 Hartree
10	B2	2	-0.83567 Hartree
11	A1	2	-0.74636 Hartree
12	B1	2	-0.64604 Hartree
13	A1	2	-0.62231 Hartree
14	B2	2	-0.61346 Hartree
15	A1	2	-0.51076 Hartree
16	B2	2	-0.48204 Hartree
17	A2	2	-0.39958 Hartree
18	B1	2	-0.37874 Hartree
19	B1	0	0.13800 Hartree
20	A2	0	0.21960 Hartree
21	A1	0	0.23739 Hartree
22	A1	0	0.29656 Hartree
23	B2	0	0.30600 Hartree
24	A1	0	0.38135 Hartree
25	B2	0	0.40485 Hartree
26	A1	0	0.44447 Hartree
27	B2	0	0.56426 Hartree
28	B2	0	0.64130 Hartree
29	A1	0	0.72782 Hartree
30	B1	0	0.76621 Hartree
31	B2	0	0.83598 Hartree
32	A1	0	0.84811 Hartree
33	A2	0	0.85036 Hartree
34	A1	0	0.89508 Hartree
35	A1	0	0.91165 Hartree
36	B2	0	0.91425 Hartree
37	B1	0	0.92217 Hartree
38	A1	0	0.97437 Hartree
39	A2	0	1.04547 Hartree
40	B2	0	1.05097 Hartree
41	B1	0	1.06411 Hartree
42	A1	0	1.08054 Hartree
43	B2	0	1.08297 Hartree
44	A1	0	1.17267 Hartree
45	B2	0	1.19494 Hartree
46	B2	0	1.23099 Hartree
47	A1	0	1.24582 Hartree
48	B2	0	1.42854 Hartree
49	B1	0	1.57091 Hartree
50	A1	0	1.57099 Hartree
51	A2	0	1.61438 Hartree
52	B1	0	1.63249 Hartree
53	A1	0	1.68647 Hartree
54	B2	0	1.73253 Hartree
55	A2	0	1.81801 Hartree
56	B1	0	1.85093 Hartree
57	A1	0	2.00296 Hartree
58	A1	0	2.14862 Hartree
59	B2	0	2.20821 Hartree
60	A1	0	2.34207 Hartree
61	A1	0	2.42251 Hartree
62	B2	0	2.45558 Hartree
63	B1	0	2.51879 Hartree
64	A2	0	2.54067 Hartree
65	B2	0	2.58098 Hartree
66	A1	0	2.65125 Hartree
67	A2	0	2.70620 Hartree
68	B1	0	2.72003 Hartree
69	B2	0	2.89509 Hartree
70	A2	0	2.92881 Hartree
71	A1	0	2.95034 Hartree
72	B2	0	3.03579 Hartree
73	A1	0	3.07016 Hartree
74	B2	0	3.26232 Hartree
75	A1	0	3.28107 Hartree
76	B2	0	3.39760 Hartree
77	A1	0	3.98467 Hartree
78	B2	0	4.23235 Hartree
79	A1	0	4.41572 Hartree
80	A1	0	4.50545 Hartree
81	B2	0	4.76153 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.08914
2	C	-0.08914
3	N	-0.29721
4	N	-0.19418
5	N	-0.29721
6	H	0.46802
7	H	0.24943
8	H	0.24943

Natural Atomic Orbitals

Display Range		- / 81
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999243084	-11.129958216 Hartree
2	C1 Val(2S)	0.966250685	-0.200600840 Hartree
3	C1 Ryd(3S)	0.002163887	1.119818616 Hartree
4	C1 Ryd(4S)	0.000048146	4.400936922 Hartree
5	C1 Val(2p)	1.022414843	-0.084634094 Hartree
6	C1 Ryd(3p)	0.002555399	0.799083573 Hartree
7	C1 Val(2p)	1.083755228	-0.034913709 Hartree
8	C1 Ryd(3p)	0.008223438	0.958221015 Hartree
9	C1 Val(2p)	0.990748717	-0.006404121 Hartree
10	C1 Ryd(3p)	0.007694016	1.038875541 Hartree
11	C1 Ryd(3d)	0.000951925	2.184775714 Hartree
12	C1 Ryd(3d)	0.001098224	2.318047809 Hartree
13	C1 Ryd(3d)	0.001644911	2.754249137 Hartree
14	C1 Ryd(3d)	0.000860795	2.663020765 Hartree
15	C1 Ryd(3d)	0.001482655	2.752712004 Hartree
16	C2 Cor(1S)	1.999243084	-11.129958216 Hartree
17	C2 Val(2S)	0.966250685	-0.200600840 Hartree
18	C2 Ryd(3S)	0.002163887	1.119818616 Hartree
19	C2 Ryd(4S)	0.000048146	4.400936922 Hartree
20	C2 Val(2p)	1.022414843	-0.084634094 Hartree
21	C2 Ryd(3p)	0.002555399	0.799083573 Hartree
22	C2 Val(2p)	1.083755228	-0.034913709 Hartree
23	C2 Ryd(3p)	0.008223438	0.958221015 Hartree
24	C2 Val(2p)	0.990748717	-0.006404121 Hartree
25	C2 Ryd(3p)	0.007694016	1.038875541 Hartree
26	C2 Ryd(3d)	0.000951925	2.184775714 Hartree
27	C2 Ryd(3d)	0.001098224	2.318047809 Hartree
28	C2 Ryd(3d)	0.001644911	2.754249137 Hartree
29	C2 Ryd(3d)	0.000860795	2.663020765 Hartree
30	C2 Ryd(3d)	0.001482655	2.752712004 Hartree
31	N3 Cor(1S)	1.999525643	-15.441530854 Hartree
32	N3 Val(2S)	1.437106558	-0.692955874 Hartree
33	N3 Ryd(3S)	0.000983118	1.777622820 Hartree
34	N3 Ryd(4S)	0.000023344	4.114225821 Hartree
35	N3 Val(2p)	1.199548996	-0.200980572 Hartree
36	N3 Ryd(3p)	0.001752370	1.023907454 Hartree
37	N3 Val(2p)	1.427160421	-0.264737818 Hartree
38	N3 Ryd(3p)	0.004351482	1.025802305 Hartree
39	N3 Val(2p)	1.202825889	-0.189851702 Hartree
40	N3 Ryd(3p)	0.006099194	1.131043225 Hartree
41	N3 Ryd(3d)	0.004303918	2.034543210 Hartree
42	N3 Ryd(3d)	0.001677589	2.038968332 Hartree
43	N3 Ryd(3d)	0.004781645	2.502035553 Hartree
44	N3 Ryd(3d)	0.004770578	2.356250350 Hartree
45	N3 Ryd(3d)	0.002301205	2.454937486 Hartree
46	N4 Cor(1S)	1.999589729	-15.535850724 Hartree
47	N4 Val(2S)	1.222702507	-0.648367661 Hartree
48	N4 Ryd(3S)	0.001824010	1.282226580 Hartree
49	N4 Ryd(4S)	0.000112669	4.144776036 Hartree
50	N4 Val(2p)	1.525589915	-0.356807520 Hartree
51	N4 Ryd(3p)	0.003363880	0.950934989 Hartree
52	N4 Val(2p)	1.070260327	-0.203800148 Hartree
53	N4 Ryd(3p)	0.009359416	1.003135002 Hartree
54	N4 Val(2p)	1.349844807	-0.310252103 Hartree
55	N4 Ryd(3p)	0.004479934	1.454404104 Hartree
56	N4 Ryd(3d)	0.001962353	2.464881000 Hartree
57	N4 Ryd(3d)	0.000477323	2.196327035 Hartree
58	N4 Ryd(3d)	0.001328212	2.889361621 Hartree
59	N4 Ryd(3d)	0.000739041	2.823830894 Hartree
60	N4 Ryd(3d)	0.002549911	2.782556648 Hartree
61	N5 Cor(1S)	1.999525643	-15.441530854 Hartree
62	N5 Val(2S)	1.437106558	-0.692955874 Hartree
63	N5 Ryd(3S)	0.000983118	1.777622820 Hartree
64	N5 Ryd(4S)	0.000023344	4.114225821 Hartree
65	N5 Val(2p)	1.199548996	-0.200980572 Hartree
66	N5 Ryd(3p)	0.001752370	1.023907454 Hartree
67	N5 Val(2p)	1.427160421	-0.264737818 Hartree
68	N5 Ryd(3p)	0.004351482	1.025802305 Hartree
69	N5 Val(2p)	1.202825889	-0.189851702 Hartree
70	N5 Ryd(3p)	0.006099194	1.131043225 Hartree
71	N5 Ryd(3d)	0.004303918	2.034543210 Hartree
72	N5 Ryd(3d)	0.001677589	2.038968332 Hartree
73	N5 Ryd(3d)	0.004781645	2.502035553 Hartree
74	N5 Ryd(3d)	0.004770578	2.356250350 Hartree
75	N5 Ryd(3d)	0.002301205	2.454937486 Hartree
76	H6 Val(1S)	0.531273044	0.305046618 Hartree
77	H6 Ryd(2S)	0.000709172	0.635352951 Hartree
78	H7 Val(1S)	0.750379286	0.200721740 Hartree
79	H7 Ryd(2S)	0.000189684	0.679857501 Hartree
80	H8 Val(1S)	0.750379286	0.200721740 Hartree
81	H8 Ryd(2S)	0.000189684	0.679857501 Hartree

Natural Hybrid Orbitals

Display Range		- / 81
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(36.20%)p1.76(63.70%)d0.00(0.10%)	1.006430550	-0.055812597 Hartree
2	BD(1)C2(C1) 2s(36.20%)p1.76(63.70%)d0.00(0.10%)	1.006430550	-0.055812597 Hartree
3	BD(1)C1(N5) 1s(28.52%)p2.50(71.35%)d0.00(0.13%)	0.799329468	0.036983288 Hartree
4	BD(1)N5(C1) 5s(36.43%)p1.73(63.20%)d0.01(0.37%)	1.195285293	-0.333063901 Hartree
5	BD(2)C1(N5) 1s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.024763525	-0.088294878 Hartree
6	BD(2)N5(C1) 5s(0.00%)p1.00(99.58%)d0.00(0.42%)	1.204421520	-0.205857348 Hartree
7	BD(1)C1(H8) 1s(35.25%)p1.83(64.66%)d0.00(0.09%)	1.246266759	-0.178932170 Hartree
8	BD(1)H8(C1) 8s(100.00%)	0.750378655	0.201305675 Hartree
9	BD(1)C2(N3) 2s(28.52%)p2.50(71.35%)d0.00(0.13%)	0.799329468	0.036983288 Hartree
10	BD(1)N3(C2) 3s(36.43%)p1.73(63.20%)d0.01(0.37%)	1.195285293	-0.333063901 Hartree
11	BD(2)C2(N3) 2s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.024763525	-0.088294878 Hartree
12	BD(2)N3(C2) 3s(0.00%)p1.00(99.58%)d0.00(0.42%)	1.204421520	-0.205857348 Hartree
13	BD(1)C2(H7) 2s(35.25%)p1.83(64.66%)d0.00(0.09%)	1.246266759	-0.178932170 Hartree
14	BD(1)H7(C2) 7s(100.00%)	0.750378655	0.201305675 Hartree
15	BD(1)N3(N4) 3s(24.01%)p3.14(75.48%)d0.02(0.51%)	0.927993477	-0.156728559 Hartree
16	BD(1)N4(N3) 4s(33.60%)p1.97(66.33%)d0.00(0.07%)	1.089625907	-0.316313880 Hartree
17	BD(1)N4(N5) 4s(33.60%)p1.97(66.33%)d0.00(0.07%)	1.089625907	-0.316313880 Hartree
18	BD(1)N5(N4) 5s(24.01%)p3.14(75.48%)d0.02(0.51%)	0.927993477	-0.156728559 Hartree
19	BD(1)N4(H6) 4s(32.78%)p2.05(67.14%)d0.00(0.08%)	1.473950937	-0.500137170 Hartree
20	BD(1)H6(N4) 6s(100.00%)	0.531260081	0.308628769 Hartree
21	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999247774	-11.130263808 Hartree
22	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999247774	-11.130263808 Hartree
23	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999525100	-15.442293933 Hartree
24	CR(1)N4 s(100.00%)p0.00(0.00%)	1.999590542	-15.536197832 Hartree
25	CR(1)N5 s(100.00%)p0.00(0.00%)	1.999525100	-15.442293933 Hartree
26	LP(1)N3 s(39.53%)p1.53(60.35%)d0.00(0.12%)	1.961185805	-0.634244418 Hartree
27	LP(1)N4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.526709317	-0.358927928 Hartree
28	LP(1)N5 s(39.53%)p1.53(60.35%)d0.00(0.12%)	1.961185805	-0.634244418 Hartree
29	RY*(1)C1 s(17.50%)p4.09(71.54%)d0.63(10.96%)	0.006294294	1.298169281 Hartree
30	RY*(2)C1 s(1.03%)p95.42(98.75%)d0.21(0.22%)	0.003943570	0.900609399 Hartree
31	RY*(3)C1 s(0.00%)p1.00(25.28%)d2.96(74.72%)	0.001470672	1.961004867 Hartree
32	RY*(4)C1 s(0.00%)p1.00(67.81%)d0.47(32.19%)	0.000786194	1.241291853 Hartree
33	RY*(5)C1 s(44.10%)p0.55(24.23%)d0.72(31.67%)	0.000380833	1.550561127 Hartree
34	RY*(6)C1 s(34.31%)p0.04(1.42%)d1.87(64.27%)	0.000132323	2.552141923 Hartree
35	RY*(7)C1 s(7.36%)p0.46(3.35%)d12.13(89.28%)	0.000075358	2.688690558 Hartree
36	RY*(8)C1 s(91.92%)p0.01(0.60%)d0.08(7.49%)	0.000008853	4.025303008 Hartree
37	RY*(9)C1 s(3.81%)p0.10(0.39%)d25.11(95.79%)	0.000005780	2.628507106 Hartree
38	RY*(10)C1 s(0.00%)p1.00(7.05%)d13.19(92.95%)	0.000000000	2.103271160 Hartree
39	RY*(1)C2 s(17.50%)p4.09(71.54%)d0.63(10.96%)	0.006294294	1.298169281 Hartree
40	RY*(2)C2 s(1.03%)p95.42(98.75%)d0.21(0.22%)	0.003943570	0.900609399 Hartree
41	RY*(3)C2 s(0.00%)p1.00(25.28%)d2.96(74.72%)	0.001470672	1.961004867 Hartree
42	RY*(4)C2 s(0.00%)p1.00(67.81%)d0.47(32.19%)	0.000786194	1.241291853 Hartree
43	RY*(5)C2 s(44.10%)p0.55(24.23%)d0.72(31.67%)	0.000380833	1.550561128 Hartree
44	RY*(6)C2 s(34.31%)p0.04(1.42%)d1.87(64.27%)	0.000132323	2.552141922 Hartree
45	RY*(7)C2 s(7.36%)p0.46(3.35%)d12.13(89.28%)	0.000075358	2.688690558 Hartree
46	RY*(8)C2 s(91.92%)p0.01(0.60%)d0.08(7.49%)	0.000008853	4.025303009 Hartree
47	RY*(9)C2 s(3.81%)p0.10(0.39%)d25.11(95.79%)	0.000005780	2.628507106 Hartree
48	RY*(10)C2 s(0.00%)p1.00(7.05%)d13.19(92.95%)	0.000000000	2.103271160 Hartree
49	RY*(1)N3 s(0.06%)p99.99(99.36%)d10.36(0.59%)	0.003172970	0.987872623 Hartree
50	RY*(2)N3 s(0.08%)p99.99(98.86%)d12.83(1.06%)	0.002092961	1.126180250 Hartree
51	RY*(3)N3 s(0.00%)p1.00(52.12%)d0.92(47.88%)	0.001990381	1.497519245 Hartree
52	RY*(4)N3 s(0.00%)p1.00(42.88%)d1.33(57.12%)	0.000870971	1.587638323 Hartree
53	RY*(5)N3 s(7.37%)p0.13(0.98%)d12.43(91.65%)	0.000377007	2.598558305 Hartree
54	RY*(6)N3 s(59.85%)p0.02(1.02%)d0.65(39.13%)	0.000178594	1.888325806 Hartree
55	RY*(7)N3 s(7.09%)p0.03(0.18%)d13.07(92.73%)	0.000104442	2.514158406 Hartree
56	RY*(8)N3 s(27.03%)p0.02(0.53%)d2.68(72.44%)	0.000013101	2.108576864 Hartree
57	RY*(9)N3 s(98.54%)p0.00(0.04%)d0.01(1.42%)	0.000000327	4.115499870 Hartree
58	RY*(10)N3 s(0.00%)p1.00(5.41%)d17.48(94.59%)	0.000000000	2.017138203 Hartree
59	RY*(1)N4 s(20.20%)p2.90(58.66%)d1.05(21.14%)	0.004968283	1.760290082 Hartree
60	RY*(2)N4 s(0.00%)p1.00(97.12%)d0.03(2.88%)	0.003630801	1.054030418 Hartree
61	RY*(3)N4 s(0.00%)p1.00(88.63%)d0.13(11.37%)	0.002721801	1.060148793 Hartree
62	RY*(4)N4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001962353	2.464881000 Hartree
63	RY*(5)N4 s(19.54%)p0.35(6.89%)d3.77(73.58%)	0.000834985	2.636303879 Hartree
64	RY*(6)N4 s(0.00%)p1.00(2.96%)d32.78(97.04%)	0.000492422	2.813977269 Hartree
65	RY*(7)N4 s(80.22%)p0.21(16.54%)d0.04(3.24%)	0.000060756	2.396703820 Hartree
66	RY*(8)N4 s(0.00%)p1.00(11.38%)d7.79(88.62%)	0.000000000	2.089233639 Hartree
67	RY*(9)N4 s(64.88%)p0.22(14.52%)d0.32(20.60%)	0.000001446	2.833576515 Hartree
68	RY*(10)N4 s(15.17%)p0.23(3.51%)d5.36(81.31%)	0.000008578	2.856101029 Hartree
69	RY*(1)N5 s(0.06%)p99.99(99.36%)d10.36(0.59%)	0.003172970	0.987872623 Hartree
70	RY*(2)N5 s(0.08%)p99.99(98.86%)d12.83(1.06%)	0.002092961	1.126180250 Hartree
71	RY*(3)N5 s(0.00%)p1.00(52.12%)d0.92(47.88%)	0.001990381	1.497519245 Hartree
72	RY*(4)N5 s(0.00%)p1.00(42.88%)d1.33(57.12%)	0.000870971	1.587638323 Hartree
73	RY*(5)N5 s(7.37%)p0.13(0.98%)d12.43(91.65%)	0.000377007	2.598558304 Hartree
74	RY*(6)N5 s(59.85%)p0.02(1.02%)d0.65(39.13%)	0.000178594	1.888325806 Hartree
75	RY*(7)N5 s(7.09%)p0.03(0.18%)d13.07(92.73%)	0.000104442	2.514158406 Hartree
76	RY*(8)N5 s(27.03%)p0.02(0.53%)d2.68(72.44%)	0.000013101	2.108576864 Hartree
77	RY*(9)N5 s(98.54%)p0.00(0.04%)d0.01(1.42%)	0.000000327	4.115499870 Hartree
78	RY*(10)N5 s(0.00%)p1.00(5.41%)d17.48(94.59%)	0.000000000	2.017138203 Hartree
79	RY*(1)H6 s(100.00%)	0.000722135	0.631770800 Hartree
80	RY*(1)H7 s(100.00%)	0.000190315	0.679273566 Hartree
81	RY*(1)H8 s(100.00%)	0.000190315	0.679273566 Hartree

Natural Bond Orbitals

Display Range		- / 81
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	522, 523	1.991506574	-0.943368132 Hartree
2	BD(1)C1-N5	524, 525	1.986409041	-1.068444311 Hartree
3	BD(2)C1-N5	526, 527	1.835219217	-0.411277920 Hartree
4	BD(1)C1-H8	528, 529	1.986126612	-0.741860754 Hartree
5	BD(1)C2-N3	530, 531	1.986409040	-1.068444310 Hartree
6	BD(2)C2-N3	532, 533	1.835219217	-0.411277920 Hartree
7	BD(1)C2-H7	534, 535	1.986126612	-0.741860754 Hartree
8	BD(1)N3-N4	536, 537	1.991466945	-1.154582315 Hartree
9	BD(1)N4-N5	538, 539	1.991466945	-1.154582315 Hartree
10	BD(1)N4-H6	540, 541	1.989509076	-0.929517695 Hartree
11	CR(1)C1	542	1.999247774	-11.130263808 Hartree
12	CR(1)C2	543	1.999247774	-11.130263808 Hartree
13	CR(1)N3	544	1.999525100	-15.442293933 Hartree
14	CR(1)N4	545	1.999590542	-15.536197832 Hartree
15	CR(1)N5	546	1.999525100	-15.442293933 Hartree
16	LP(1)N3	547	1.961185804	-0.634244417 Hartree
17	LP(1)N4	548	1.526709317	-0.358927928 Hartree
18	LP(1)N5	549	1.961185805	-0.634244418 Hartree
19	RY*(1)C1	550	0.006294294	1.298169281 Hartree
20	RY*(2)C1	551	0.003943570	0.900609399 Hartree
21	RY*(3)C1	552	0.001470672	1.961004867 Hartree
22	RY*(4)C1	553	0.000786194	1.241291853 Hartree
23	RY*(5)C1	554	0.000380833	1.550561127 Hartree
24	RY*(6)C1	555	0.000132323	2.552141923 Hartree
25	RY*(7)C1	556	0.000075358	2.688690558 Hartree
26	RY*(8)C1	557	0.000008853	4.025303008 Hartree
27	RY*(9)C1	558	0.000005780	2.628507106 Hartree
28	RY*(10)C1	559	0.000000000	2.103271160 Hartree
29	RY*(1)C2	560	0.006294294	1.298169281 Hartree
30	RY*(2)C2	561	0.003943570	0.900609399 Hartree
31	RY*(3)C2	562	0.001470672	1.961004867 Hartree
32	RY*(4)C2	563	0.000786194	1.241291853 Hartree
33	RY*(5)C2	564	0.000380833	1.550561128 Hartree
34	RY*(6)C2	565	0.000132323	2.552141922 Hartree
35	RY*(7)C2	566	0.000075358	2.688690558 Hartree
36	RY*(8)C2	567	0.000008853	4.025303009 Hartree
37	RY*(9)C2	568	0.000005780	2.628507106 Hartree
38	RY*(10)C2	569	0.000000000	2.103271160 Hartree
39	RY*(1)N3	570	0.003172970	0.987872623 Hartree
40	RY*(2)N3	571	0.002092961	1.126180250 Hartree
41	RY*(3)N3	572	0.001990381	1.497519245 Hartree
42	RY*(4)N3	573	0.000870971	1.587638323 Hartree
43	RY*(5)N3	574	0.000377007	2.598558305 Hartree
44	RY*(6)N3	575	0.000178594	1.888325806 Hartree
45	RY*(7)N3	576	0.000104442	2.514158406 Hartree
46	RY*(8)N3	577	0.000013101	2.108576864 Hartree
47	RY*(9)N3	578	0.000000327	4.115499870 Hartree
48	RY*(10)N3	579	0.000000000	2.017138203 Hartree
49	RY*(1)N4	580	0.004968283	1.760290082 Hartree
50	RY*(2)N4	581	0.003630801	1.054030418 Hartree
51	RY*(3)N4	582	0.002721801	1.060148793 Hartree
52	RY*(4)N4	583	0.001962353	2.464881000 Hartree
53	RY*(5)N4	584	0.000834985	2.636303879 Hartree
54	RY*(6)N4	585	0.000492422	2.813977269 Hartree
55	RY*(7)N4	586	0.000060756	2.396703820 Hartree
56	RY*(8)N4	587	0.000000000	2.089233639 Hartree
57	RY*(9)N4	588	0.000001446	2.833576515 Hartree
58	RY*(10)N4	589	0.000008578	2.856101029 Hartree
59	RY*(1)N5	590	0.003172970	0.987872623 Hartree
60	RY*(2)N5	591	0.002092961	1.126180250 Hartree
61	RY*(3)N5	592	0.001990381	1.497519245 Hartree
62	RY*(4)N5	593	0.000870971	1.587638323 Hartree
63	RY*(5)N5	594	0.000377007	2.598558304 Hartree
64	RY*(6)N5	595	0.000178594	1.888325806 Hartree
65	RY*(7)N5	596	0.000104442	2.514158406 Hartree
66	RY*(8)N5	597	0.000013101	2.108576864 Hartree
67	RY*(9)N5	598	0.000000327	4.115499870 Hartree
68	RY*(10)N5	599	0.000000000	2.017138203 Hartree
69	RY*(1)H6	600	0.000722135	0.631770800 Hartree
70	RY*(1)H7	601	0.000190315	0.679273566 Hartree
71	RY*(1)H8	602	0.000190315	0.679273566 Hartree
72	BD*(1)C1-C2		0.021354526	0.831742939 Hartree
73	BD*(1)C1-N5		0.008205720	0.772363698 Hartree
74	BD*(2)C1-N5		0.393965828	0.117125694 Hartree
75	BD*(1)C1-H8		0.010518801	0.764234259 Hartree
76	BD*(1)C2-N3		0.008205720	0.772363698 Hartree
77	BD*(2)C2-N3		0.393965828	0.117125694 Hartree
78	BD*(1)C2-H7		0.010518801	0.764234259 Hartree
79	BD*(1)N3-N4		0.026152438	0.681539875 Hartree
80	BD*(1)N4-N5		0.026152438	0.681539875 Hartree
81	BD*(1)N4-H6		0.015701943	0.738009294 Hartree

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