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Приложение 1

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  10. ПРИЛОЖЕНИЕ

 

Пример файла-отчета программы Gaussian03W (Метод расчет – Хартри – Фока, базис - 3-21G):

 

Entering Link 1 = c:\program files (x86)\G03W\l1.exe PID= 3988.

 

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.

All Rights Reserved.

 

This is the Gaussian(R) 03 program. It is based on the

the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),

the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),

the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),

the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),

the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),

the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon

University), and the Gaussian 82(TM) system (copyright 1983,

Carnegie Mellon University). Gaussian is a federally registered

trademark of Gaussian, Inc.

 

This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.

 

This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that

written license.

 

The following legend is applicable only to US Government

contracts under DFARS:

 

RESTRICTED RIGHTS LEGEND

 

Use, duplication or disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c)(1)(ii) of the

Rights in Technical Data and Computer Software clause at DFARS

252.227-7013.

 

Gaussian, Inc.

Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

 

The following legend is applicable only to US Government

contracts under FAR:

 

RESTRICTED RIGHTS LEGEND

 

Use, reproduction and disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c) of the

Commercial Computer Software - Restricted Rights clause at FAR

52.227-19.

 

Gaussian, Inc.

Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

 

 

---------------------------------------------------------------

Warning -- This program may not be used in any manner that

competes with the business of Gaussian, Inc. or will provide

assistance to any competitor of Gaussian, Inc. The licensee

of this program is prohibited from giving any competitor of

Gaussian, Inc. access to this program. By using this program,

the user acknowledges that Gaussian, Inc. is engaged in the

business of creating and licensing software in the field of

computational chemistry and represents and warrants to the

licensee that it is not a competitor of Gaussian, Inc. and that

it will not use this program in any manner prohibited above.

---------------------------------------------------------------

 

 

Cite this work as:

Gaussian 03, Revision B.03,

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,

M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,

K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,

V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,

G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,

R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,

H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,

C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,

A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,

K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,

V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,

O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,

J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,

J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,

I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,

C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,

B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,

Gaussian, Inc., Pittsburgh PA, 2003.

 

*********************************************

Gaussian 03: x86-Win32-G03RevB.03 4-May-2003

13-Jul-2015

*********************************************

%chk=tptl

Default route: MaxDisk=2000MB

--------------------

#HF/3-21G Pop=CHelpG

--------------------

1/38=1/1;

2/17=6,18=5,40=1/2;

3/5=5,11=9,16=1,25=1,30=1/1,2,3;

4//1;

5/5=2,32=1,38=5/2;

6/7=2,8=2,9=2,10=2,15=8,20=3,28=1/1,2;

99/5=1,9=1/99;

---------------

HF_3-21G_CHelpG

---------------

Symbolic Z-matrix:

Charge = 0 Multiplicity = 1

C 1.337 1.538 4.814

C 2.259 1.837 6.003

C 1.061 0.039 4.583

O 2.287 -0.598 4.31

C 0.151 -0.121 3.383

C 0.426 -0.618 5.782

C -1.186 -0.204 3.549

C 0.736 -0.149 2.029

O 1.116 -1.173 6.637

O -0.919 -0.663 5.907

C -2.069 -0.338 2.376

C -1.784 -0.144 4.932

C -0.08 -0.282 0.977

O -3.293 -0.382 2.497

N -1.475 -0.4 1.104

C 0.234 -0.304 -0.439

C -2.154 -0.478 -0.184

C -0.975 -0.413 -1.128

N 1.415 -0.22 -1.079

C -0.979 -0.441 -2.526

C 1.437 -0.245 -2.436

C 0.254 -0.358 -3.205

C 2.687 -0.143 -3.063

C 0.343 -0.371 -4.615

C 2.77 -0.134 -4.46

C 1.604 -0.237 -5.23

C -0.871 -0.475 -5.522

N -1.169 0.809 -6.139

C -2.102 0.679 -7.244

C -1.619 1.797 -5.176

O 1.725 -0.198 -6.578

H 0.369 2.07 4.971

H 1.795 1.971 3.893

H 2.424 2.935 6.108

H 1.823 1.476 6.963

H 3.259 1.362 5.875

H 2.819 -0.55 5.085

H 1.822 -0.042 1.879

H -2.713 -0.754 5.004

H -2.015 0.908 5.219

H -2.699 -1.445 -0.275

H -2.836 0.393 -0.317

H -1.942 -0.514 -3.049

H 3.607 -0.056 -2.459

H 3.752 -0.039 -4.954

H -0.622 -1.218 -6.314

H -1.78 -0.901 -5.045

H -2.256 1.667 -7.735

H -1.687 -0.003 -8.021

H -3.087 0.286 -6.901

H -1.782 2.778 -5.679

H -2.569 1.483 -4.684

H -0.843 1.969 -4.397

H 0.964 -0.236 -7.131

 

Stoichiometry C23H23N3O5

Framework group C1[X(C23H23N3O5)]

Deg. of freedom 156

Full point group C1 NOp 1

Largest Abelian subgroup C1 NOp 1

Largest concise Abelian subgroup C1 NOp 1

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 6 0 -4.842835 -1.204342 1.619545

2 6 0 -6.057646 -2.094021 1.912647

3 6 0 -4.629920 -0.888685 0.125702

4 8 0 -4.411707 -2.102362 -0.554553

5 6 0 -3.401981 -0.015812 -0.029084

6 6 0 -5.817860 -0.192189 -0.487622

7 6 0 -3.522632 1.328072 -0.066950

8 6 0 -2.070006 -0.645802 -0.101748

9 8 0 -6.706519 -0.834313 -1.047185

10 8 0 -5.896564 1.157063 -0.488062

11 6 0 -2.322138 2.174072 -0.196072

12 6 0 -4.882541 1.971021 0.038665

13 6 0 -0.992742 0.137398 -0.229612

14 8 0 -2.401057 3.402288 -0.199378

15 7 0 -1.073039 1.538996 -0.301398

16 6 0 0.410770 -0.224212 -0.289006

17 6 0 0.236262 2.175480 -0.383184

18 6 0 1.139499 0.963262 -0.373515

19 7 0 1.010523 -1.428589 -0.254492

20 6 0 2.536033 0.920111 -0.428603

21 6 0 2.365235 -1.496397 -0.306597

22 6 0 3.172919 -0.337516 -0.397475

23 6 0 2.949917 -2.769826 -0.256001

24 6 0 4.578468 -0.474456 -0.440717

25 6 0 4.343090 -2.901029 -0.276817

26 6 0 5.151363 -1.759482 -0.358253

27 6 0 5.525294 0.710362 -0.524319

28 7 0 6.175834 0.945803 0.756116

29 6 0 7.310202 1.843957 0.633880

30 6 0 5.247480 1.396829 1.776286

31 8 0 6.494797 -1.927918 -0.349325

32 1 0 -4.956088 -0.249012 2.184537

33 1 0 -3.930607 -1.707322 2.019976

34 1 0 -6.148150 -2.290316 3.006782

35 1 0 -7.008289 -1.613977 1.584237

36 1 0 -5.973441 -3.082140 1.404179

37 1 0 -5.203820 -2.608677 -0.508139

38 1 0 -1.956126 -1.739179 -0.031731

39 1 0 -4.933218 2.920964 -0.540443

40 1 0 -5.141903 2.178014 1.102770

41 1 0 0.328471 2.747652 -1.334242

42 1 0 0.409014 2.824326 0.505978

43 1 0 3.090952 1.866411 -0.481602

44 1 0 2.315822 -3.670837 -0.186088

45 1 0 4.804117 -3.901958 -0.222238

46 1 0 6.294312 0.458162 -1.290035

47 1 0 5.072617 1.648365 -0.912289

48 1 0 7.824365 1.949344 1.616464

49 1 0 8.059550 1.424505 -0.075780

50 1 0 6.994685 2.852216 0.278656

51 1 0 5.773820 1.511018 2.751923

52 1 0 4.783307 2.372723 1.501816

53 1 0 4.445119 0.642958 1.939057

54 1 0 7.073274 -1.185545 -0.374254

---------------------------------------------------------------------

Rotational constants (GHZ): 0.3650365 0.0601139 0.0541023

Standard basis: 3-21G (6D, 7F)

There are 325 symmetry adapted basis functions of A symmetry.

Integral buffers will be 262144 words long.

Raffenetti 1 integral format.

Two-electron integral symmetry is turned on.

325 basis functions, 534 primitive gaussians, 325 cartesian basis functions

111 alpha electrons 111 beta electrons

nuclear repulsion energy 2978.9942992219 Hartrees.

NAtoms= 54 NActive= 54 NUniq= 54 SFac= 1.00D+00 NAtFMM= 60 Big=F

One-electron integrals computed using PRISM.

NBasis= 325 RedAO= T NBF= 325

NBsUse= 325 1.00D-06 NBFU= 325

Harris functional with IExCor= 205 diagonalized for initial guess.

ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06

HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1

ScaDFX= 1.000000 1.000000 1.000000 1.000000

Initial guess orbital symmetries:

Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A)

Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

The electronic state of the initial guess is 1-A.

Warning! Cutoffs for single-point calculations used.

Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.

Requested convergence on MAX density matrix=1.00D-02.

Requested convergence on energy=5.00D-05.

No special actions if energy rises.

SCF Done: E(RHF) = -1414.07301992 A.U. after 8 cycles

Convg = 0.8648D-05 -V/T = 2.0029

S**2 = 0.0000

 

**********************************************************************

 

Population analysis using the SCF density.

 

**********************************************************************

 

Orbital symmetries:

Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A)

Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

The electronic state is 1-A.

Alpha occ. eigenvalues -- -20.51281 -20.48609 -20.46835 -20.45303 -20.42330

Alpha occ. eigenvalues -- -15.56221 -15.52343 -15.49609 -11.34392 -11.32124

Alpha occ. eigenvalues -- -11.27837 -11.27834 -11.26383 -11.26004 -11.25427

Alpha occ. eigenvalues -- -11.25186 -11.24150 -11.24016 -11.23149 -11.22656

Alpha occ. eigenvalues -- -11.22498 -11.22460 -11.21386 -11.21261 -11.20976

Alpha occ. eigenvalues -- -11.20694 -11.20512 -11.20410 -11.20398 -11.19720

Alpha occ. eigenvalues -- -11.18560 -1.47553 -1.41559 -1.40385 -1.39867

Alpha occ. eigenvalues -- -1.36634 -1.32098 -1.28150 -1.25971 -1.16529

Alpha occ. eigenvalues -- -1.16354 -1.12342 -1.08622 -1.07665 -1.06114

Alpha occ. eigenvalues -- -1.03688 -1.01502 -0.98194 -0.96759 -0.96023

Alpha occ. eigenvalues -- -0.95173 -0.92345 -0.86716 -0.86241 -0.86018

Alpha occ. eigenvalues -- -0.84907 -0.83469 -0.80599 -0.77783 -0.76854

Alpha occ. eigenvalues -- -0.75472 -0.74148 -0.72041 -0.70458 -0.69788

Alpha occ. eigenvalues -- -0.69565 -0.68150 -0.67137 -0.66713 -0.66296

Alpha occ. eigenvalues -- -0.65921 -0.65279 -0.64454 -0.63833 -0.62888

Alpha occ. eigenvalues -- -0.61545 -0.61060 -0.60043 -0.59902 -0.59391

Alpha occ. eigenvalues -- -0.58441 -0.58285 -0.58064 -0.57026 -0.56906

Alpha occ. eigenvalues -- -0.55847 -0.55670 -0.55528 -0.55163 -0.54698

Alpha occ. eigenvalues -- -0.53279 -0.52760 -0.52421 -0.51846 -0.51457

Alpha occ. eigenvalues -- -0.50783 -0.50352 -0.49937 -0.49674 -0.46910

Alpha occ. eigenvalues -- -0.44742 -0.44159 -0.43238 -0.42599 -0.42563

Alpha occ. eigenvalues -- -0.41699 -0.40583 -0.36740 -0.34914 -0.31673

Alpha occ. eigenvalues -- -0.29109

Alpha virt. eigenvalues -- 0.03933 0.07886 0.12255 0.15393 0.16740

Alpha virt. eigenvalues -- 0.19252 0.21132 0.24161 0.24596 0.25067

Alpha virt. eigenvalues -- 0.26453 0.26883 0.27518 0.27689 0.28896

Alpha virt. eigenvalues -- 0.29159 0.29915 0.30101 0.30739 0.31535

Alpha virt. eigenvalues -- 0.31919 0.32243 0.32762 0.33358 0.34135

Alpha virt. eigenvalues -- 0.34406 0.34674 0.34870 0.35299 0.35762

Alpha virt. eigenvalues -- 0.36289 0.37315 0.37761 0.38119 0.38990

Alpha virt. eigenvalues -- 0.39052 0.40228 0.40788 0.41455 0.42475

Alpha virt. eigenvalues -- 0.43152 0.43837 0.44849 0.45695 0.46642

Alpha virt. eigenvalues -- 0.46900 0.48168 0.49663 0.49912 0.50761

Alpha virt. eigenvalues -- 0.54221 0.54814 0.56572 0.57394 0.60018

Alpha virt. eigenvalues -- 0.61626 0.62469 0.66069 0.66955 0.68305

Alpha virt. eigenvalues -- 0.69683 0.72084 0.73693 0.76716 0.79550

Alpha virt. eigenvalues -- 0.80070 0.83690 0.86532 0.86945 0.89767

Alpha virt. eigenvalues -- 0.89932 0.90320 0.91755 0.92709 0.92888

Alpha virt. eigenvalues -- 0.93515 0.93842 0.94907 0.95627 0.96741

Alpha virt. eigenvalues -- 0.97107 0.97323 0.97762 0.98157 0.98641

Alpha virt. eigenvalues -- 0.99773 0.99929 1.00181 1.01216 1.01815

Alpha virt. eigenvalues -- 1.02418 1.03514 1.03680 1.04362 1.05062

Alpha virt. eigenvalues -- 1.05245 1.06119 1.06544 1.07133 1.07854

Alpha virt. eigenvalues -- 1.08658 1.09191 1.10163 1.11186 1.12082

Alpha virt. eigenvalues -- 1.12999 1.13884 1.15312 1.15866 1.16050

Alpha virt. eigenvalues -- 1.18242 1.19443 1.19675 1.21015 1.21931

Alpha virt. eigenvalues -- 1.23538 1.24572 1.24708 1.25234 1.26012

Alpha virt. eigenvalues -- 1.26184 1.26539 1.26984 1.27720 1.29571

Alpha virt. eigenvalues -- 1.30035 1.30120 1.31577 1.31948 1.32337

Alpha virt. eigenvalues -- 1.32656 1.33463 1.33703 1.33982 1.35303

Alpha virt. eigenvalues -- 1.36769 1.37463 1.38880 1.39560 1.40000

Alpha virt. eigenvalues -- 1.40788 1.41597 1.42233 1.43102 1.45252

Alpha virt. eigenvalues -- 1.46458 1.49084 1.50714 1.55752 1.55993

Alpha virt. eigenvalues -- 1.57127 1.58198 1.59124 1.62240 1.62542

Alpha virt. eigenvalues -- 1.63740 1.65451 1.67111 1.68929 1.70028

Alpha virt. eigenvalues -- 1.72516 1.74389 1.75091 1.77575 1.79189

Alpha virt. eigenvalues -- 1.79383 1.81906 1.82311 1.85234 1.86849

Alpha virt. eigenvalues -- 1.89251 1.91171 1.91804 1.92941 1.94913

Alpha virt. eigenvalues -- 1.95652 1.97828 1.98545 1.98985 2.00654

Alpha virt. eigenvalues -- 2.02685 2.03083 2.04426 2.06936 2.07459

Alpha virt. eigenvalues -- 2.07951 2.10139 2.13075 2.13661 2.19558

Alpha virt. eigenvalues -- 2.20195 2.23214 2.24129 2.27221 2.29527

Alpha virt. eigenvalues -- 2.30858 2.36494 2.38080 2.41055 2.44709

Alpha virt. eigenvalues -- 2.47461 2.54238 2.55148 2.59072 2.73409

Alpha virt. eigenvalues -- 2.81216 3.08761 3.30935 3.49920 3.58810

Alpha virt. eigenvalues -- 3.63521 3.74264 3.77122 3.87893

Condensed to atoms (all electrons):

Mulliken atomic charges:

1 C -0.386508

2 C -0.597895

3 C 0.001356

4 O -0.676657

5 C 0.124275

6 C 0.978655

7 C -0.306842

8 C -0.246623

9 O -0.596666

10 O -0.706118

11 C 0.978437

12 C -0.014664

13 C 0.533366

14 O -0.660510

15 N -1.087970

16 C 0.284519

17 C -0.087237

18 C -0.081360

19 N -0.795529

20 C -0.148031

21 C 0.287483

22 C -0.089360

23 C -0.181737

24 C -0.086083

25 C -0.235919

26 C 0.457473

27 C -0.188096

28 N -0.687285

29 C -0.343207

30 C -0.345858

31 O -0.777502

32 H 0.213084

33 H 0.248553

34 H 0.217063

35 H 0.226267

36 H 0.194948

37 H 0.412050

38 H 0.296154

39 H 0.283763

40 H 0.230769

41 H 0.266371

42 H 0.262666

43 H 0.261549

44 H 0.276798

45 H 0.273708

46 H 0.208530

47 H 0.199451

48 H 0.212971

49 H 0.191526

50 H 0.171059

51 H 0.209490

52 H 0.158401

53 H 0.233598

54 H 0.433325

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1 C 0.075128

2 C 0.040383

3 C 0.001356

4 O -0.264608

5 C 0.124275

6 C 0.978655

7 C -0.306842

8 C 0.049532

9 O -0.596666

10 O -0.706118

11 C 0.978437

12 C 0.499867

13 C 0.533366

14 O -0.660510

15 N -1.087970

16 C 0.284519

17 C 0.441799

18 C -0.081360

19 N -0.795529

20 C 0.113518

21 C 0.287483

22 C -0.089360

23 C 0.095061

24 C -0.086083

25 C 0.037789

26 C 0.457473

27 C 0.219885

28 N -0.687285

29 C 0.232349

30 C 0.255632

31 O -0.344177

32 H 0.000000

33 H 0.000000

34 H 0.000000

35 H 0.000000

36 H 0.000000

37 H 0.000000

38 H 0.000000

39 H 0.000000

40 H 0.000000

41 H 0.000000

42 H 0.000000

43 H 0.000000

44 H 0.000000

45 H 0.000000

46 H 0.000000

47 H 0.000000

48 H 0.000000

49 H 0.000000

50 H 0.000000

51 H 0.000000

52 H 0.000000

53 H 0.000000

54 H 0.000000

Sum of Mulliken charges= 0.00000

Electronic spatial extent (au): <R**2>= 18941.5875

Charge= 0.0000 electrons

Dipole moment (field-independent basis, Debye):

X= 7.1440 Y= 0.8300 Z= 3.5146 Tot= 8.0049

Quadrupole moment (field-independent basis, Debye-Ang):

XX= -189.0929 YY= -186.9492 ZZ= -185.6071

XY= 24.0883 XZ= -25.3683 YZ= -3.0221

Traceless Quadrupole moment (field-independent basis, Debye-Ang):

XX= -1.8765 YY= 0.2672 ZZ= 1.6093

XY= 24.0883 XZ= -25.3683 YZ= -3.0221

Octapole moment (field-independent basis, Debye-Ang**2):

XXX= 376.4576 YYY= -81.7849 ZZZ= 11.0228 XYY= 15.5317

XXY= 73.8497 XXZ= 119.1509 XZZ= -8.4279 YZZ= 13.3192

YYZ= 7.4222 XYZ= 17.9368

Hexadecapole moment (field-independent basis, Debye-Ang**3):

XXXX=-22048.0550 YYYY= -3223.8475 ZZZZ= -802.1942 XXXY= 731.2127

XXXZ= -977.6834 YYYX= 166.8293 YYYZ= 5.6649 ZZZX= 55.1887

ZZZY= -4.7640 XXYY= -4005.8069 XXZZ= -3695.2216 YYZZ= -668.6147

XXYZ= -32.9228 YYXZ= 1.8914 ZZXY= 37.4046

N-N= 2.978994299222D+03 E-N=-9.262554301958D+03 KE= 1.409974235861D+03

Breneman (CHELPG) radii used.

Generate Potential Derived Charges using the Breneman model, NDens= 1.

Grid spacing= 0.300 Box extension= 2.800

NStep X,Y,Z= 70 45 35 Total possible points= 110250

Number of Points to Fit= 27899

 

**********************************************************************

 

Electrostatic Properties Using The SCF Density

 

**********************************************************************

 

Atomic Center 1 is at -4.842835 -1.204342 1.619545

Atomic Center 2 is at -6.057646 -2.094021 1.912647

Atomic Center 3 is at -4.629920 -0.888685 0.125702

Atomic Center 4 is at -4.411707 -2.102362 -0.554553

Atomic Center 5 is at -3.401981 -0.015812 -0.029084

Atomic Center 6 is at -5.817860 -0.192189 -0.487622

Atomic Center 7 is at -3.522632 1.328072 -0.066950

Atomic Center 8 is at -2.070006 -0.645802 -0.101748

Atomic Center 9 is at -6.706519 -0.834313 -1.047185

Atomic Center 10 is at -5.896564 1.157063 -0.488062

Atomic Center 11 is at -2.322138 2.174072 -0.196072

Atomic Center 12 is at -4.882541 1.971021 0.038665

Atomic Center 13 is at -0.992742 0.137398 -0.229612

Atomic Center 14 is at -2.401057 3.402288 -0.199378

Atomic Center 15 is at -1.073039 1.538996 -0.301398

Atomic Center 16 is at 0.410770 -0.224212 -0.289006

Atomic Center 17 is at 0.236262 2.175480 -0.383184

Atomic Center 18 is at 1.139499 0.963262 -0.373515

Atomic Center 19 is at 1.010523 -1.428589 -0.254492

Atomic Center 20 is at 2.536033 0.920111 -0.428603

Atomic Center 21 is at 2.365235 -1.496397 -0.306597

Atomic Center 22 is at 3.172919 -0.337516 -0.397475

Atomic Center 23 is at 2.949917 -2.769826 -0.256001

Atomic Center 24 is at 4.578468 -0.474456 -0.440717

Atomic Center 25 is at 4.343090 -2.901029 -0.276817

Atomic Center 26 is at 5.151363 -1.759482 -0.358253

Atomic Center 27 is at 5.525294 0.710362 -0.524319

Atomic Center 28 is at 6.175834 0.945803 0.756116

Atomic Center 29 is at 7.310202 1.843957 0.633880

Atomic Center 30 is at 5.247480 1.396829 1.776286

Atomic Center 31 is at 6.494797 -1.927918 -0.349325

Atomic Center 32 is at -4.956088 -0.249012 2.184537

Atomic Center 33 is at -3.930607 -1.707322 2.019976

Atomic Center 34 is at -6.148150 -2.290316 3.006782

Atomic Center 35 is at -7.008289 -1.613977 1.584237

Atomic Center 36 is at -5.973441 -3.082140 1.404179

Atomic Center 37 is at -5.203820 -2.608677 -0.508139

Atomic Center 38 is at -1.956126 -1.739179 -0.031731

Atomic Center 39 is at -4.933218 2.920964 -0.540443

Atomic Center 40 is at -5.141903 2.178014 1.102770

Atomic Center 41 is at 0.328471 2.747652 -1.334242

Atomic Center 42 is at 0.409014 2.824326 0.505978

Atomic Center 43 is at 3.090952 1.866411 -0.481602

Atomic Center 44 is at 2.315822 -3.670837 -0.186088

Atomic Center 45 is at 4.804117 -3.901958 -0.222238

Atomic Center 46 is at 6.294312 0.458162 -1.290035

Atomic Center 47 is at 5.072617 1.648365 -0.912289

Atomic Center 48 is at 7.824365 1.949344 1.616464

Atomic Center 49 is at 8.059550 1.424505 -0.075780

Atomic Center 50 is at 6.994685 2.852216 0.278656

Atomic Center 51 is at 5.773820 1.511018 2.751923

Atomic Center 52 is at 4.783307 2.372723 1.501816

Atomic Center 53 is at 4.445119 0.642958 1.939057

Atomic Center 54 is at 7.073274 -1.185545 -0.374254

27899 points will be used for fitting atomic charges

Fitting point charges to eletrostatic potential

Charges from ESP fit, RMS= 0.00354 RRMS= 0.18549:

Charge= 0.00000 Dipole= 7.2430 0.8116 3.3947 Tot= 8.0401

1 C -0.061059

2 C -0.180555

3 C 0.294707

4 O -0.721162

5 C 0.135714

6 C 0.945673

7 C -0.425548

8 C -0.342761

9 O -0.642865

10 O -0.598224

11 C 0.831662

12 C 0.316332

13 C 0.095700

14 O -0.660724

15 N -0.368422

16 C 0.444802

17 C 0.105450

18 C -0.131435

19 N -0.616363

20 C -0.301902

21 C 0.380841

22 C 0.211807

23 C -0.229542

24 C -0.634793

25 C -0.350671

26 C 0.670953

27 C 0.613203

28 N -0.527321

29 C -0.277913

30 C 0.076558

31 O -0.783111

32 H 0.008184

33 H 0.061053

34 H 0.075302

35 H 0.053301

36 H 0.046083

37 H 0.468357

38 H 0.206334

39 H 0.096828

40 H 0.028857

41 H 0.083983

42 H 0.084787

43 H 0.237992

44 H 0.193216

45 H 0.215122

46 H -0.048499

47 H -0.069541

48 H 0.148996

49 H 0.107867

50 H 0.104390

51 H 0.060513

52 H 0.012760

53 H 0.024585

54 H 0.530502

-----------------------------------------------------------------

 

Electrostatic Properties (Atomic Units)

 

-----------------------------------------------------------------

Center Electric -------- Electric Field --------

Potential X Y Z

-----------------------------------------------------------------

1 Atom -14.604657

2 Atom -14.618161

3 Atom -14.537236

4 Atom -22.180525

5 Atom -14.570362

6 Atom -14.462623

7 Atom -14.598158

8 Atom -14.609494

9 Atom -22.203471

10 Atom -22.136787

11 Atom -14.482893

12 Atom -14.543331

13 Atom -14.544590

14 Atom -22.232693

15 Atom -18.160241

16 Atom -14.558634

17 Atom -14.550320

18 Atom -14.587027

19 Atom -18.212369

20 Atom -14.581620

21 Atom -14.568859

22 Atom -14.586353

23 Atom -14.599304

24 Atom -14.603187

25 Atom -14.603599

26 Atom -14.527940

27 Atom -14.575006

28 Atom -18.224582

29 Atom -14.589051

30 Atom -14.595718

31 Atom -22.158630

32 Atom -1.078683

33 Atom -1.079739

34 Atom -1.085013

35 Atom -1.089420

36 Atom -1.085962

37 Atom -0.959871

38 Atom -1.069064

39 Atom -1.076028

40 Atom -1.075810

41 Atom -1.058845

42 Atom -1.057473

43 Atom -1.044626

44 Atom -1.064908

45 Atom -1.065878

46 Atom -1.071426

47 Atom -1.077990

48 Atom -1.082368

49 Atom -1.080742

50 Atom -1.089483

51 Atom -1.088060

52 Atom -1.093697

53 Atom -1.090451

54 Atom -0.934152

-----------------------------------------------------------------

1|1|UNPC-UNK|SP|RHF|3-21G|C23H23N3O5|PCUSER|13-Jul-2015|0||#HF/3-21G P

OP=CHELPG||HF_3-21G_CHelpG||0,1|C,0,1.337,1.538,4.814|C,0,2.259,1.837,

6.003|C,0,1.061,0.039,4.583|O,0,2.287,-0.598,4.31|C,0,0.151,-0.121,3.3

83|C,0,0.426,-0.618,5.782|C,0,-1.186,-0.204,3.549|C,0,0.736,-0.149,2.0

29|O,0,1.116,-1.173,6.637|O,0,-0.919,-0.663,5.907|C,0,-2.069,-0.338,2.

376|C,0,-1.784,-0.144,4.932|C,0,-0.08,-0.282,0.977|O,0,-3.293,-0.382,2

.497|N,0,-1.475,-0.4,1.104|C,0,0.234,-0.304,-0.439|C,0,-2.154,-0.478,-

0.184|C,0,-0.975,-0.413,-1.128|N,0,1.415,-0.22,-1.079|C,0,-0.979,-0.44

1,-2.526|C,0,1.437,-0.245,-2.436|C,0,0.254,-0.358,-3.205|C,0,2.687,-0.

143,-3.063|C,0,0.343,-0.371,-4.615|C,0,2.77,-0.134,-4.46|C,0,1.604,-0.

237,-5.23|C,0,-0.871,-0.475,-5.522|N,0,-1.169,0.809,-6.139|C,0,-2.102,

0.679,-7.244|C,0,-1.619,1.797,-5.176|O,0,1.725,-0.198,-6.578|H,0,0.369

,2.07,4.971|H,0,1.795,1.971,3.893|H,0,2.424,2.935,6.108|H,0,1.823,1.47

6,6.963|H,0,3.259,1.362,5.875|H,0,2.819,-0.55,5.085|H,0,1.822,-0.042,1

.879|H,0,-2.713,-0.754,5.004|H,0,-2.015,0.908,5.219|H,0,-2.699,-1.445,

-0.275|H,0,-2.836,0.393,-0.317|H,0,-1.942,-0.514,-3.049|H,0,3.607,-0.0

56,-2.459|H,0,3.752,-0.039,-4.954|H,0,-0.622,-1.218,-6.314|H,0,-1.78,-

0.901,-5.045|H,0,-2.256,1.667,-7.735|H,0,-1.687,-0.003,-8.021|H,0,-3.0

87,0.286,-6.901|H,0,-1.782,2.778,-5.679|H,0,-2.569,1.483,-4.684|H,0,-0

.843,1.969,-4.397|H,0,0.964,-0.236,-7.131||Version=x86-Win32-G03RevB.0

3|State=1-A|HF=-1414.0730199|RMSD=8.648e-006|Dipole=-0.467719,1.423043

1,-2.770334|PG=C01 [X(C23H23N3O5)]||@

 

 

... A MOLECULAR SYSTEM... (PASSES)... FROM ONE STATE OF EQUILIBRIUM

TO ANOTHER... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS,

BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED.

 

-- HENRY EYRING, 1945

Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds.

File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 11 Scr= 1

Normal termination of Gaussian 03 at Mon Jul 13 20:58:40 2015.

 




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