WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H7(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-156.528977913 Hartree
Dipole Moment	3.8819 Debye
Server	default (2753801)
CPU time	16.2 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 74
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-9.99283 Hartree
2	-	2	-9.94777 Hartree
3	-	2	-9.91423 Hartree
4	-	2	-9.89433 Hartree
5	-	2	-0.56025 Hartree
6	-	2	-0.47981 Hartree
7	-	2	-0.37127 Hartree
8	-	2	-0.31346 Hartree
9	-	2	-0.22721 Hartree
10	-	2	-0.22450 Hartree
11	-	2	-0.20001 Hartree
12	-	2	-0.15492 Hartree
13	-	2	-0.12850 Hartree
14	-	2	-0.09522 Hartree
15	-	2	-0.03730 Hartree
16	-	2	0.11502 Hartree
17	-	0	0.28146 Hartree
18	-	0	0.28288 Hartree
19	-	0	0.31413 Hartree
20	-	0	0.33764 Hartree
21	-	0	0.35101 Hartree
22	-	0	0.37171 Hartree
23	-	0	0.39445 Hartree
24	-	0	0.41878 Hartree
25	-	0	0.45404 Hartree
26	-	0	0.52425 Hartree
27	-	0	0.58670 Hartree
28	-	0	0.70812 Hartree
29	-	0	0.74776 Hartree
30	-	0	0.76032 Hartree
31	-	0	0.79124 Hartree
32	-	0	0.80981 Hartree
33	-	0	0.82947 Hartree
34	-	0	0.88465 Hartree
35	-	0	0.90054 Hartree
36	-	0	0.90788 Hartree
37	-	0	0.95914 Hartree
38	-	0	0.99910 Hartree
39	-	0	1.06312 Hartree
40	-	0	1.07717 Hartree
41	-	0	1.09183 Hartree
42	-	0	1.10703 Hartree
43	-	0	1.13416 Hartree
44	-	0	1.14209 Hartree
45	-	0	1.17358 Hartree
46	-	0	1.25245 Hartree
47	-	0	1.36222 Hartree
48	-	0	1.39602 Hartree
49	-	0	1.47528 Hartree
50	-	0	1.59584 Hartree
51	-	0	1.64981 Hartree
52	-	0	1.65883 Hartree
53	-	0	1.82992 Hartree
54	-	0	1.98927 Hartree
55	-	0	2.00241 Hartree
56	-	0	2.04780 Hartree
57	-	0	2.09128 Hartree
58	-	0	2.26735 Hartree
59	-	0	2.28989 Hartree
60	-	0	2.33485 Hartree
61	-	0	2.37542 Hartree
62	-	0	2.39506 Hartree
63	-	0	2.48514 Hartree
64	-	0	2.52025 Hartree
65	-	0	2.59173 Hartree
66	-	0	2.67420 Hartree
67	-	0	2.73116 Hartree
68	-	0	2.88687 Hartree
69	-	0	3.09292 Hartree
70	-	0	3.16830 Hartree
71	-	0	4.31755 Hartree
72	-	0	4.36424 Hartree
73	-	0	4.51253 Hartree
74	-	0	4.68066 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67067
2	C	-0.45294
3	C	-0.24123
4	C	-0.84502
5	H	0.14907
6	H	0.15681
7	H	0.16941
8	H	0.17561
9	H	0.19241
10	H	0.18328
11	H	0.18328

Natural Atomic Orbitals

Display Range		- / 74
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999473944	-9.863354132 Hartree
2	C1 Val(2S)	1.100800100	-0.058102552 Hartree
3	C1 Ryd(3S)	0.000112841	1.416982894 Hartree
4	C1 Ryd(4S)	0.000010616	4.421287342 Hartree
5	C1 Val(2p)	1.198951767	0.112974138 Hartree
6	C1 Ryd(3p)	0.001493420	0.814115315 Hartree
7	C1 Val(2p)	1.155285015	0.115701613 Hartree
8	C1 Ryd(3p)	0.001192414	0.761545953 Hartree
9	C1 Val(2p)	1.209195577	0.116874052 Hartree
10	C1 Ryd(3p)	0.000248254	0.809120310 Hartree
11	C1 Ryd(3d)	0.000919606	2.392975164 Hartree
12	C1 Ryd(3d)	0.001289522	2.381756089 Hartree
13	C1 Ryd(3d)	0.000682646	1.951002350 Hartree
14	C1 Ryd(3d)	0.000428489	2.174502564 Hartree
15	C1 Ryd(3d)	0.000580829	2.321623888 Hartree
16	C2 Cor(1S)	1.998867335	-9.769192561 Hartree
17	C2 Val(2S)	0.928102980	0.091957397 Hartree
18	C2 Ryd(3S)	0.000965997	1.265548745 Hartree
19	C2 Ryd(4S)	0.000037699	4.349920446 Hartree
20	C2 Val(2p)	1.148656276	0.204031634 Hartree
21	C2 Ryd(3p)	0.003325412	1.161970086 Hartree
22	C2 Val(2p)	1.011497364	0.209006793 Hartree
23	C2 Ryd(3p)	0.004469233	0.934937878 Hartree
24	C2 Val(2p)	1.347947260	0.137472090 Hartree
25	C2 Ryd(3p)	0.006594908	0.849807852 Hartree
26	C2 Ryd(3d)	0.000562316	2.631702868 Hartree
27	C2 Ryd(3d)	0.000227061	2.068922659 Hartree
28	C2 Ryd(3d)	0.000439614	2.207729848 Hartree
29	C2 Ryd(3d)	0.000824295	2.591728730 Hartree
30	C2 Ryd(3d)	0.000424961	2.464809228 Hartree
31	C3 Cor(1S)	1.998883644	-9.796813505 Hartree
32	C3 Val(2S)	0.964253698	0.077113341 Hartree
33	C3 Ryd(3S)	0.000955964	1.311119082 Hartree
34	C3 Ryd(4S)	0.000021059	4.305808506 Hartree
35	C3 Val(2p)	1.155517406	0.198219034 Hartree
36	C3 Ryd(3p)	0.004936543	1.258204252 Hartree
37	C3 Val(2p)	1.103476000	0.200982556 Hartree
38	C3 Ryd(3p)	0.004391684	0.952323330 Hartree
39	C3 Val(2p)	1.003598597	0.150139878 Hartree
40	C3 Ryd(3p)	0.001476954	0.849577632 Hartree
41	C3 Ryd(3d)	0.000487407	2.635330417 Hartree
42	C3 Ryd(3d)	0.000102478	2.056383110 Hartree
43	C3 Ryd(3d)	0.001648560	2.188228817 Hartree
44	C3 Ryd(3d)	0.001005210	2.587781602 Hartree
45	C3 Ryd(3d)	0.000470326	2.463051127 Hartree
46	C4 Cor(1S)	1.999554059	-9.787850522 Hartree
47	C4 Val(2S)	1.058584595	0.028572468 Hartree
48	C4 Ryd(3S)	0.000165277	1.172279828 Hartree
49	C4 Ryd(4S)	0.000006036	4.386782854 Hartree
50	C4 Val(2p)	1.128157876	0.227932847 Hartree
51	C4 Ryd(3p)	0.003544163	1.083608075 Hartree
52	C4 Val(2p)	1.049934509	0.225675547 Hartree
53	C4 Ryd(3p)	0.003270816	0.907367102 Hartree
54	C4 Val(2p)	1.592760061	0.136781286 Hartree
55	C4 Ryd(3p)	0.006899420	0.851422155 Hartree
56	C4 Ryd(3d)	0.000639134	2.466787488 Hartree
57	C4 Ryd(3d)	0.000020638	2.011821564 Hartree
58	C4 Ryd(3d)	0.000117128	2.086861549 Hartree
59	C4 Ryd(3d)	0.000785568	2.477628708 Hartree
60	C4 Ryd(3d)	0.000581561	2.378173802 Hartree
61	H5 Val(1S)	0.850113281	0.297762366 Hartree
62	H5 Ryd(2S)	0.000818182	0.839167694 Hartree
63	H6 Val(1S)	0.842322746	0.301427813 Hartree
64	H6 Ryd(2S)	0.000866598	0.850530418 Hartree
65	H7 Val(1S)	0.828718441	0.274381893 Hartree
66	H7 Ryd(2S)	0.001873711	0.795213890 Hartree
67	H8 Val(1S)	0.822961037	0.291402288 Hartree
68	H8 Ryd(2S)	0.001433129	0.823806586 Hartree
69	H9 Val(1S)	0.806246378	0.242065808 Hartree
70	H9 Ryd(2S)	0.001347359	0.805284803 Hartree
71	H10 Val(1S)	0.813377849	0.247344839 Hartree
72	H10 Ryd(2S)	0.003344659	0.820170934 Hartree
73	H11 Val(1S)	0.813377849	0.247344839 Hartree
74	H11 Ryd(2S)	0.003344659	0.820170934 Hartree

Natural Hybrid Orbitals

Display Range		- / 74
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.41%)p2.52(71.56%)d0.00(0.03%)	1.071961296	0.098306307 Hartree
2	BD(1)C2(C1) 2s(29.59%)p2.38(70.38%)d0.00(0.03%)	0.928289132	0.161537943 Hartree
3	BD(1)C1(H9) 1s(23.40%)p3.27(76.53%)d0.00(0.07%)	1.191929078	0.066891121 Hartree
4	BD(1)H9(C1) 9s(100.00%)	0.806246378	0.242060629 Hartree
5	BD(1)C1(H10) 1s(24.08%)p3.15(75.85%)d0.00(0.07%)	1.201661644	0.067212921 Hartree
6	BD(1)H10(C1) 10s(100.00%)	0.813347311	0.250909501 Hartree
7	BD(1)C1(H11) 1s(24.08%)p3.15(75.85%)d0.00(0.07%)	1.201661644	0.067212921 Hartree
8	BD(1)H11(C1) 11s(100.00%)	0.813347311	0.250909501 Hartree
9	BD(1)C2(C3) 2s(40.36%)p1.48(59.59%)d0.00(0.04%)	0.990551028	0.242402839 Hartree
10	BD(1)C3(C2) 3s(39.84%)p1.51(60.12%)d0.00(0.04%)	1.007288469	0.231554208 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.350707325	0.134599140 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.003536690	0.152012916 Hartree
13	BD(1)C2(H8) 2s(30.04%)p2.33(69.90%)d0.00(0.05%)	1.173916499	0.126392584 Hartree
14	BD(1)H8(C2) 8s(100.00%)	0.822956220	0.292733828 Hartree
15	BD(1)C3(C4) 3s(32.11%)p2.11(67.87%)d0.00(0.02%)	1.050425297	0.150865141 Hartree
16	BD(1)C4(C3) 4s(34.71%)p1.88(65.26%)d0.00(0.04%)	0.941272461	0.194351339 Hartree
17	BD(1)C3(H7) 3s(28.06%)p2.56(71.87%)d0.00(0.07%)	1.168926629	0.112440951 Hartree
18	BD(1)H7(C3) 7s(100.00%)	0.828715430	0.275403660 Hartree
19	BD(1)C4(H5) 4s(32.04%)p2.12(67.90%)d0.00(0.06%)	1.147485148	0.156145807 Hartree
20	BD(1)H5(C4) 5s(100.00%)	0.850113176	0.297961152 Hartree
21	BD(1)C4(H6) 4s(33.20%)p2.01(66.74%)d0.00(0.07%)	1.154102820	0.150860308 Hartree
22	BD(1)H6(C4) 6s(100.00%)	0.842322291	0.301842480 Hartree
23	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999474267	-9.863067923 Hartree
24	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998876664	-9.769628227 Hartree
25	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998892073	-9.797226380 Hartree
26	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999553415	-9.787797047 Hartree
27	LP(1)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.598299737	0.132418911 Hartree
28	RY*(1)C1 s(0.75%)p99.99(88.51%)d14.22(10.73%)	0.002298122	1.026293181 Hartree
29	RY*(2)C1 s(0.00%)p1.00(4.33%)d22.11(95.67%)	0.001018798	2.094755625 Hartree
30	RY*(3)C1 s(17.90%)p4.48(80.20%)d0.11(1.90%)	0.000410342	0.898041998 Hartree
31	RY*(4)C1 s(0.00%)p1.00(93.51%)d0.07(6.49%)	0.000189663	0.865742174 Hartree
32	RY*(5)C1 s(10.99%)p0.87(9.57%)d7.23(79.44%)	0.000032649	2.242499613 Hartree
33	RY*(6)C1 s(69.82%)p0.15(10.33%)d0.28(19.85%)	0.000021228	2.137660828 Hartree
34	RY*(7)C1 s(0.00%)p1.00(2.26%)d43.23(97.74%)	0.000000000	2.175682563 Hartree
35	RY*(8)C1 s(83.27%)p0.03(2.20%)d0.17(14.53%)	0.000001350	3.750879020 Hartree
36	RY*(9)C1 s(0.08%)p93.44(7.73%)d99.99(92.19%)	0.000004639	2.101340366 Hartree
37	RY*(10)C1 s(17.21%)p0.09(1.57%)d4.72(81.22%)	0.000000321	2.139554273 Hartree
38	RY*(1)C2 s(0.00%)p1.00(98.94%)d0.01(1.06%)	0.004195893	0.859890389 Hartree
39	RY*(2)C2 s(2.84%)p30.43(86.38%)d3.80(10.79%)	0.003553959	1.418646533 Hartree
40	RY*(3)C2 s(5.45%)p17.04(92.95%)d0.29(1.60%)	0.002153731	0.888116994 Hartree
41	RY*(4)C2 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000305624	2.205184370 Hartree
42	RY*(5)C2 s(71.44%)p0.09(6.72%)d0.31(21.84%)	0.000274763	1.590978497 Hartree
43	RY*(6)C2 s(33.79%)p0.12(3.91%)d1.84(62.29%)	0.000073164	2.448852708 Hartree
44	RY*(7)C2 s(35.52%)p0.13(4.70%)d1.68(59.78%)	0.000035040	3.153364971 Hartree
45	RY*(8)C2 s(0.00%)p1.00(1.00%)d99.14(99.00%)	0.000000000	2.064258550 Hartree
46	RY*(9)C2 s(44.49%)p0.11(5.11%)d1.13(50.40%)	0.000004377	3.320639498 Hartree
47	RY*(10)C2 s(6.47%)p0.05(0.35%)d14.40(93.17%)	0.000005510	2.555116904 Hartree
48	RY*(1)C3 s(0.41%)p99.99(92.94%)d16.17(6.65%)	0.004958769	1.407941699 Hartree
49	RY*(2)C3 s(5.05%)p18.38(92.87%)d0.41(2.07%)	0.003571396	0.967016643 Hartree
50	RY*(3)C3 s(0.00%)p1.00(40.39%)d1.48(59.61%)	0.003287435	1.645099416 Hartree
51	RY*(4)C3 s(74.44%)p0.06(4.36%)d0.28(21.21%)	0.000238508	1.803065788 Hartree
52	RY*(5)C3 s(18.67%)p0.26(4.80%)d4.10(76.53%)	0.000048852	2.279759339 Hartree
53	RY*(6)C3 s(14.07%)p0.33(4.61%)d5.78(81.32%)	0.000021293	2.342345112 Hartree
54	RY*(7)C3 s(23.31%)p0.01(0.13%)d3.28(76.55%)	0.000025090	3.038068793 Hartree
55	RY*(8)C3 s(0.00%)p1.00(59.66%)d0.68(40.34%)	0.000000115	1.394179958 Hartree
56	RY*(9)C3 s(64.04%)p0.01(0.43%)d0.55(35.54%)	0.000002563	3.657288450 Hartree
57	RY*(10)C3 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000002349	2.053037147 Hartree
58	RY*(1)C4 s(2.13%)p42.99(91.60%)d2.94(6.27%)	0.002271986	1.299007191 Hartree
59	RY*(2)C4 s(0.00%)p1.00(92.03%)d0.09(7.97%)	0.001497211	0.943806811 Hartree
60	RY*(3)C4 s(16.78%)p4.86(81.58%)d0.10(1.64%)	0.000462743	0.943324738 Hartree
61	RY*(4)C4 s(71.39%)p0.24(17.02%)d0.16(11.59%)	0.000045518	1.200776091 Hartree
62	RY*(5)C4 s(8.20%)p0.08(0.68%)d11.11(91.12%)	0.000023753	2.524406397 Hartree
63	RY*(6)C4 s(92.15%)p0.01(1.26%)d0.07(6.59%)	0.000000039	4.192850046 Hartree
64	RY*(7)C4 s(0.00%)p1.00(0.50%)d99.99(99.50%)	0.000000089	2.005085441 Hartree
65	RY*(8)C4 s(0.00%)p1.00(7.46%)d12.40(92.54%)	0.000000211	2.005575392 Hartree
66	RY*(9)C4 s(0.83%)p8.12(6.72%)d99.99(92.46%)	0.000001332	2.349058248 Hartree
67	RY*(10)C4 s(8.58%)p0.15(1.25%)d10.52(90.18%)	0.000004378	2.343975078 Hartree
68	RY*(1)H5 s(100.00%)	0.000818287	0.838968909 Hartree
69	RY*(1)H6 s(100.00%)	0.000867053	0.850115751 Hartree
70	RY*(1)H7 s(100.00%)	0.001876722	0.794192123 Hartree
71	RY*(1)H8 s(100.00%)	0.001437947	0.822475046 Hartree
72	RY*(1)H9 s(100.00%)	0.001347359	0.805289983 Hartree
73	RY*(1)H10 s(100.00%)	0.003375197	0.816606271 Hartree
74	RY*(1)H11 s(100.00%)	0.003375197	0.816606271 Hartree

Natural Bond Orbitals

Display Range		- / 74
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	3195, 3196	1.985959531	-0.358428349 Hartree
2	BD(1)C1-H9	3197, 3198	1.994367408	-0.316980580 Hartree
3	BD(1)C1-H10	3199, 3200	1.992169673	-0.313141233 Hartree
4	BD(1)C1-H11	3201, 3202	1.992169673	-0.313141233 Hartree
5	BD(1)C2-C3	3203, 3204	1.984801143	-0.498428310 Hartree
6	BD(2)C2-C3	3205, 3206	1.971560687	-0.015276266 Hartree
7	BD(1)C2-H8	3207, 3208	1.978246861	-0.270400855 Hartree
8	BD(1)C3-C4	3209, 3210	1.981992109	-0.323121081 Hartree
9	BD(1)C3-H7	3211, 3212	1.980553230	-0.289789226 Hartree
10	BD(1)C4-H5	3213, 3214	1.995439014	-0.253770319 Hartree
11	BD(1)C4-H6	3215, 3216	1.992890865	-0.255821865 Hartree
12	CR(1)C1	3217	1.999474267	-9.863067923 Hartree
13	CR(1)C2	3218	1.998876664	-9.769628227 Hartree
14	CR(1)C3	3219	1.998892073	-9.797226380 Hartree
15	CR(1)C4	3220	1.999553415	-9.787797047 Hartree
16	LP(1)C4	3221	1.598299737	0.132418911 Hartree
17	RY*(1)C1	3222	0.002298122	1.026293181 Hartree
18	RY*(2)C1	3223	0.001018798	2.094755625 Hartree
19	RY*(3)C1	3224	0.000410342	0.898041998 Hartree
20	RY*(4)C1	3225	0.000189663	0.865742174 Hartree
21	RY*(5)C1	3226	0.000032649	2.242499613 Hartree
22	RY*(6)C1	3227	0.000021228	2.137660828 Hartree
23	RY*(7)C1	3228	0.000000000	2.175682563 Hartree
24	RY*(8)C1	3229	0.000001350	3.750879020 Hartree
25	RY*(9)C1	3230	0.000004639	2.101340366 Hartree
26	RY*(10)C1	3231	0.000000321	2.139554273 Hartree
27	RY*(1)C2	3232	0.004195893	0.859890389 Hartree
28	RY*(2)C2	3233	0.003553959	1.418646533 Hartree
29	RY*(3)C2	3234	0.002153731	0.888116994 Hartree
30	RY*(4)C2	3235	0.000305624	2.205184370 Hartree
31	RY*(5)C2	3236	0.000274763	1.590978497 Hartree
32	RY*(6)C2	3237	0.000073164	2.448852708 Hartree
33	RY*(7)C2	3238	0.000035040	3.153364971 Hartree
34	RY*(8)C2	3239	0.000000000	2.064258550 Hartree
35	RY*(9)C2	3240	0.000004377	3.320639498 Hartree
36	RY*(10)C2	3241	0.000005510	2.555116904 Hartree
37	RY*(1)C3	3242	0.004958769	1.407941699 Hartree
38	RY*(2)C3	3243	0.003571396	0.967016643 Hartree
39	RY*(3)C3	3244	0.003287435	1.645099416 Hartree
40	RY*(4)C3	3245	0.000238508	1.803065788 Hartree
41	RY*(5)C3	3246	0.000048852	2.279759339 Hartree
42	RY*(6)C3	3247	0.000021293	2.342345112 Hartree
43	RY*(7)C3	3248	0.000025090	3.038068793 Hartree
44	RY*(8)C3	3249	0.000000115	1.394179958 Hartree
45	RY*(9)C3	3250	0.000002563	3.657288450 Hartree
46	RY*(10)C3	3251	0.000002349	2.053037147 Hartree
47	RY*(1)C4	3252	0.002271986	1.299007191 Hartree
48	RY*(2)C4	3253	0.001497211	0.943806811 Hartree
49	RY*(3)C4	3254	0.000462743	0.943324738 Hartree
50	RY*(4)C4	3255	0.000045518	1.200776091 Hartree
51	RY*(5)C4	3256	0.000023753	2.524406397 Hartree
52	RY*(6)C4	3257	0.000000039	4.192850046 Hartree
53	RY*(7)C4	3258	0.000000089	2.005085441 Hartree
54	RY*(8)C4	3259	0.000000211	2.005575392 Hartree
55	RY*(9)C4	3260	0.000001332	2.349058248 Hartree
56	RY*(10)C4	3261	0.000004378	2.343975078 Hartree
57	RY*(1)H5	3262	0.000818287	0.838968909 Hartree
58	RY*(1)H6	3263	0.000867053	0.850115751 Hartree
59	RY*(1)H7	3264	0.001876722	0.794192123 Hartree
60	RY*(1)H8	3265	0.001437947	0.822475046 Hartree
61	RY*(1)H9	3266	0.001347359	0.805289983 Hartree
62	RY*(1)H10	3267	0.003375197	0.816606271 Hartree
63	RY*(1)H11	3268	0.003375197	0.816606271 Hartree
64	BD*(1)C1-C2		0.014290897	0.618272599 Hartree
65	BD*(1)C1-H9		0.003808047	0.625932329 Hartree
66	BD*(1)C1-H10		0.022839283	0.631263656 Hartree
67	BD*(1)C1-H11		0.022839283	0.631263656 Hartree
68	BD*(1)C2-C3		0.013038353	0.972385357 Hartree
69	BD*(2)C2-C3		0.382683328	0.301888322 Hartree
70	BD*(1)C2-H8		0.018625857	0.689527267 Hartree
71	BD*(1)C3-C4		0.009705648	0.668337561 Hartree
72	BD*(1)C3-H7		0.017088829	0.677633838 Hartree
73	BD*(1)C4-H5		0.002159310	0.707877278 Hartree
74	BD*(1)C4-H6		0.003534245	0.708524653 Hartree

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