原子序号

$e_k$

$e_k^{-1}$

$e_k^{+1}$

$f_k^{+}$

$f_k^{-}$

$\Delta {\omega }_k^{\pm }$

1C

−0.19674

−0.24419

−0.17894

0.04745

0.01780

0.00264

2C

−0.20613

−0.23403

−0.17879

0.02790

0.02734

0.00005

3C

−0.03065

−0.00503

−0.00392

−0.02562

0.02673

−0.00466

4C

−0.20685

−0.25618

−0.17756

0.04933

0.02929

0.00178

5C

−0.19696

−0.22330

−0.18178

0.02634

0.01518

0.00099

6C

−0.21193

−0.22816

−0.12178

0.01623

0.09015

−0.00658

7H

0.20562

0.18917

0.22812

0.01645

0.02250

−0.00054

8H

0.20241

0.19637

0.21515

0.00604

0.01274

−0.00060

9H

0.20246

0.19614

0.21473

0.00632

0.01227

−0.00053

10H

0.20574

0.18889

0.22818

0.01685

0.02244

−0.00050

11H

0.20642

0.18824

0.22728

0.01818

0.02086

−0.00024

12C

−0.42085

−0.42417

−0.40368

0.00332

0.01717

−0.00123

13H

0.20632

0.20435

0.22713

0.00197

0.02081

−0.00168

14H

0.20555

0.20180

0.22721

0.00375

0.02166

−0.00159

15C

−0.15240

−0.14906

−0.18596

−0.00334

−0.03356

0.00269

16H

0.18893

0.18824

0.22065

0.00069

0.03172

−0.00276

17H

0.19494

0.18384

0.23009

0.01110

0.03515

−0.00214

18N

−0.57440

−0.54290

−0.22189

−0.03153

0.35250

−0.03420

19C

0.81226

0.60038

0.80982

0.21188

−0.00244

0.01908

20O

−0.57145

−0.6928

−0.54272

0.12135

0.02873

0.00825

21O

−0.55180

−0.57134

−0.52827

0.01959

0.02348

−0.00035

22C

−0.21364

−0.20901

−0.21947

−0.00463

−0.00583

0.00011

23H

0.17450

0.15765

0.17668

0.01685

0.00218

0.00131

24H

0.19870

0.16917

0.21698

0.02953

0.01828

0.00100

25H

0.17313

0.15308

0.17242

0.02005

−0.00071

0.00185

26C

0.81287

0.72585

0.80193

0.08702

−0.01094

0.00872

27O

−0.59375

−0.65969

−0.54692

0.06594

0.04683

0.00170

28O

−0.56436

−0.60526

−0.56112

0.04090

0.00324

0.00335

29C

−0.21693

−0.21952

−0.21865

0.00259

−0.00172

0.00038

30H

0.18627

0.15706

0.19580

0.02921

0.00953

0.00175

31H

0.18693

0.16407

0.19312

0.02286

0.00619

0.00148

32H

0.18714

0.18218

0.19826

0.00496

0.01112

−0.00055

33C

−0.17043

−0.34840

−0.20906

0.17797

−0.03863

0.01929

34H

0.18817

0.22453

0.24263

−0.03636

0.05446

−0.00809

35H

0.20835

0.30511

0.23548

−0.09676

0.02713

−0.01103

36C

−0.16262

−0.19372

−0.19999

0.03110

−0.03737

0.00610

37H

0.17557

0.17195

0.23219

0.00362

0.05662

−0.00472

38H

0.20569

0.20152

0.22708

0.00417

0.02139

−0.00153

39C

−0.47520

−0.48150

−0.47566

0.0063

−0.00046

0.00060

40H

0.22785

0.20680

0.23949

0.02105

0.01164

0.00084

41H

0.22010

0.23260

0.23350

−0.01249

0.01334

−0.00230

42C

−0.50527

−0.50058

−0.50308

−0.00469

0.00219

−0.00061

43H

0.22712

0.20460

0.23871

0.02252

0.01159

0.00097

44H

0.21926

0.19522

0.22663

0.02404

0.00737

0.148