My experience says that It may be cause by a disk error. Did you check out the disk space left just after the error?

If the calculation goes smooth with 8-10 atoms, but fails with 54 could be an indicative of disk problem. Did you try with less atoms (50) and see if you get the same?

Yep, looks like it filled up the disk. The scratch files can get huge for post-SCF calculations, even MP2.

If you don't have it already add keyword maxdisk=80gb. If you did previously run with this keyword then maybe you didn't have as much free space as you thought and need to reduce the maxdisk request?

I would also suggest just doing the MP2 energies as single point calculations on the DFT structures since the MP2 frequencies will need the most HD space.

Mr. Bk, It is important to clarify, what is the charge of your system (net) and its spin multipliciuty. Especially for Ti. Therefore you may have multipliicity 2. And method is obligatory unrestricted open-shell.

Such messages may originated by the error in the input-file as well. Nevertheless that you are not clarify the capacity of your computational system.

This error: " " Erroneous write. Write -1 instead of 343932264." is definitely just the lack of disk space. 80Gb is in your case not enough, MP2 needs huge disk space to deal with such a large system; I myself have seen .rwf files of more than few hundred Gbs.

If you want to proceed with MP2 for this system, try asking for more disk space at your supercomputing center (it that's what you're using for these calcualtions). Also remember, that you can split the .rwf file (the one wit intergrals, which usually needs the most space) into several files, which can in different directories or on disks. See the http://www.gaussian.com/g_tech/g_ur/m_running.htm webiste for the examples.

The problem is certainly a full HD. And Bartosz is right that the post SCF integrals can get huge (esp. with triple excitations - I have filled TB drives before...) but if you are specifying the max disk space available (and assuming that this much space is available) then you should never see the error that you saw. So whatever else you decide on you should at least make sure you are setting the 'maxdisk' and that at least this much space is really available - unless something weird is going on one of these things is the problem.

G09 assumes by default that there is unlimited scratch space available but if you tell it how much space it can use it will attempt to fit the integrals into this space (the downside being that it might have to write over integrals you will later need again and therefore need to recalculate). If Gaussian knows it needs more space than that provided it will exit and tell you the minimum space needed, instead of needlessly filling the drive and crashing as you saw. For MP2 I think it can actually fit the integrals into any space if need be (it's just not as efficient) and given the calculation you describe I'm almost certain you could fit it into 80 GB.

I Believe that if maxdisk is set to a value that is still not enough for the calculation to run properly, the code will terminate the execution and the same error message will appear. The solution is to find/buy additional storage.

You should always be able to avoid G09 completely filling the drive.

Here is an example snippet of the output you get from when you set a value of maxdisk that is too small:

Semi-Direct transformation.

ModeAB= 4 MOrb= 48 LenV= 2676939051

LASXX= 3738426756 LTotXX= 3738426756 LenRXX= 7497327732

LTotAB= 3758900976 MaxLAS= 4500430272 LenRXY= 0

NonZer= 11235754488 LenScr= 22559633920 LnRSAI= 4500430272

LnScr1= 9036158976 LExtra= 19984410 Total= 43613535310

MaxDsk= 6710886400 SrtSym= T ITran= 4

Transformation cannot fit in the specified MaxDisk.

Error termination via Lnk1e in /usr/local/gaussian/g09/l804.exe at Sun Jan 12 15:44:00 2014.

Job cpu time: 0 days 2 hours 15 minutes 14.8 seconds.

File lengths (MBytes): RWF= 57358 Int= 0 D2E= 0 Chk= 107 Scr= 1

Because I set a value of maxdisk (50 GB / 6.7e+9 words) it has attempted to do a semi-direct transformation. If there was no maxdisk specification it may have assumed it could do a faster/bigger direct transformation. It has then gone on to calculate the size of the scratch file it needs, sees that it doesn't have enough space, and then instead of needlessly filling the drive and crashing it just kills the calculation.

If you are seeing the "erroneous write" error then something else is going on. Probably maxdisk isn't set, or maybe it is but there is actually less space than this available.

For MP2 the G09 user reference tells us that:

"MP2 energies and gradients obey MaxDisk, which must be at least 2ON2."

So apart from a fairly small amount of fixed space that is required, it should be able to fit the integrals into any space. Set things up right and you should be able to do the calculation described above.

Hopefully this is helpful.

Thanks Gabriel. Thus, the job is interrupted but with a different error message.

Yes, pretty much. But at least it tells you the minimum space you would need to complete the calculation.

To perform MP2 level of theory, you should use maxdisk option in route section

Because it takes much disk resources. Please try to use maxdisk opiton (example

maxdisk=20GB) you can use any number with maxdisk option

I got tthe same error and I agree with the diagnose of many of the previous answers that the disk was full. Nowdays with disks of 1 TB or more the simplest thing is get a very large disk as scratch. Be awre that if you give gaussian more RAM memory than you have the things go even worse because the operative systems swap a lot and the calculation can run out of swap memory and in any case became very sluggish.

Mr. Bk. looking the discussion's direction I perfortmed a calculation of the C,H,O,N,Si and Ti system of 80 atoms (below), with normal termination of Gaussian. The gxx.rwf file is 90 MB. Theroretical level is UB3LYP/LANL2DZ. Spin multiplicity is 2. It has not negative eigenvalues!

The same system calculated at UMP2/LANL2DZ terminated with message: '

“Convergence failure -- run terminated”

the gxx.rfw is 80 MB.

Calculations (our) on adsorption of metal ions onto Si- and Ti-containing minerals/crystakls usiang the crystallographic coordinated have shown that, the application of MP2/SDD resulted to higher E-values, than those of DFT/SDD of the total free energy with non-electrostatic terms of 0.83 a.u.. While the DG values (PCM) are higher of 1.53 kcal.mol-1.

Than when you may obtained a highly reliable information at lower computational time and costs at DFT, why you obligatory prefere MP2!? Even in the literature have lot correlation studies showing even lower differences between the parameters usinag variety of DFT and MP2 methods for Si- and Ti-systems (adsorption onto minerals, chemical reactions and catalysis, and more).

Mr. Lelj, how Ti/Si atoms has your system and/or which operations you requested for the optimization of the stucture giving gxx.rwf in TB?. In this respect the comments of Mr. da Silva are very valuable. The comments of Mr. Trzaskowski are also not for neglecting.

INPUT

%Chk=0-tisi-1.chk

# UB3LYP/LANL2DZ Pop=(Minimal) Test

0-tisi-1

0 2

Ti 0 -7.720032 1.462921 -1.016342

H 0 -7.291428 3.078339 -1.067627

H 0 -7.793900 0.589615 -2.440308

H 0 -7.663254 0.646988 0.442017

Si 0 6.333160 0.407593 -1.135727

H 0 6.110489 1.856216 -1.397324

H 0 7.793915 0.136139 -1.038315

H 0 5.669769 0.026749 0.141815

H 0 5.752380 -0.391312 -2.250000

C 0 -3.728302 3.838211 -1.015854

H 0 -4.383698 4.472992 -1.652756

H 0 -3.982910 2.767365 -1.175537

H 0 -3.880630 4.098846 0.055206

H 0 -2.664673 4.010620 -1.291443

H 0 -0.468552 1.262161 -4.361313

H 0 0.190247 1.241531 -4.114517

H 0 -1.466980 -1.577194 4.361313

H 0 -0.940826 -1.163635 4.142868

H 0 1.695023 5.210327 2.074966

H 0 1.877182 4.635056 2.437485

C 0 -1.357315 1.141998 -1.152924

H 0 -2.196640 0.890289 -1.836456

H 0 -0.716644 1.913498 -1.632385

H 0 -0.755264 0.229385 -0.953598

H 0 -1.758500 1.533356 -0.192383

H 0 -1.131454 -1.307495 -3.228287

H 0 -0.431702 -1.376785 -3.194962

H 0 1.388275 3.961594 -4.205322

H 0 1.746536 3.472565 -3.847519

O 0 -0.766724 4.174057 0.729614

H 0 -0.226212 3.854050 1.430832

H 0 -0.634033 3.519958 0.061569

O 0 0.607025 4.370667 -1.274017

H 0 -0.176056 4.889023 -1.203018

H 0 0.927933 4.379822 -0.386459

N 0 1.223328 2.355484 0.530579

H 0 1.286957 2.484970 -0.479950

H 0 2.176559 2.317932 0.889526

H 0 0.802155 1.440155 0.689865

C 0 2.587600 0.343414 -1.798981

H 0 2.854538 0.279236 -0.720551

H 0 2.954636 -0.564178 -2.327072

H 0 3.054825 1.249054 -2.245010

H 0 1.483047 0.409103 -1.905884

C 0 -2.404160 -1.560272 1.188156

H 0 -1.924835 -0.644989 1.601212

H 0 -2.026413 -2.456604 1.728439

H 0 -2.155350 -1.648682 0.107895

H 0 -3.507828 -1.492142 1.311188

H 0 -3.816971 2.004761 -3.745651

H 0 -4.007324 1.329590 -3.687637

H 0 -4.158157 1.151779 1.043762

H 0 -3.815292 1.559600 1.503800

H 0 -1.489746 3.595093 -3.605072

H 0 -1.401291 4.293015 -3.623184

C 0 4.463531 -3.193832 -1.100800

H 0 5.496796 -3.336900 -1.488525

H 0 4.120500 -4.126053 -0.598984

H 0 3.779755 -2.955139 -1.945618

H 0 4.456772 -2.355972 -0.368744

H 0 1.342300 -4.512497 -1.857376

H 0 1.341537 -4.868271 -1.249969

C 0 3.961334 4.055145 -0.580490

H 0 3.502930 3.586395 -1.479446

H 0 4.793533 4.723923 -0.894424

H 0 4.354080 3.261429 0.093491

H 0 3.192657 4.651245 -0.040787

C 0 0.933243 -2.059570 0.214386

H 0 0.601746 -1.993454 -0.845474

H 0 2.030869 -2.233200 0.248200

H 0 0.411469 -2.905487 0.714279

H 0 0.693634 -1.108536 0.740051

C 0 -1.952972 -4.273697 -1.284058

H 0 -1.535172 -4.468750 -0.271255

H 0 -1.923645 -5.210327 -1.884232

H 0 -1.345490 -3.491379 -1.790146

H 0 -3.005112 -3.922775 -1.191437

O 0 -4.266052 -0.894318 -1.516006

H 0 -4.716736 -1.013077 -0.697372

H 0 -4.948578 -0.893097 -2.164948

OUTPUT

%Chk=0-tisi-1.chk

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

# UB3LYP/LANL2DZ Pop=(Minimal) Test

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

1/38=1/1;

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

3/5=6,6=3,11=2,16=1,25=1,30=1/1,2,3;

4/7=2,11=1/1;

5/5=2,32=1,38=4,42=-5/2;

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

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

--------

0-tisi-1

--------

Symbolic Z-matrix:

Charge = 0 Multiplicity = 2

Ti 0 -7.72003 1.46292 -1.01634

H 0 -7.29143 3.07834 -1.06763

H 0 -7.7939 0.58962 -2.44031

H 0 -7.66325 0.64699 0.44202

Si 0 6.33316 0.40759 -1.13573

H 0 6.11049 1.85622 -1.39732

………………………………………………………

C 0 -1.35732 1.142 -1.15292

H 0 -2.19664 0.89029 -1.83646

H 0 -0.71664 1.9135 -1.63239

H 0 -0.75526 0.22939 -0.9536

H 0 -1.7585 1.53336 -0.19238

H 0 -1.13145 -1.3075 -3.22829

H 0 -0.4317 -1.37678 -3.19496

H 0 1.38828 3.96159 -4.20532

H 0 1.74654 3.47256 -3.84752

O 0 -0.76672 4.17406 0.72961

H 0 -0.22621 3.85405 1.43083

H 0 -0.63403 3.51996 0.06157

O 0 0.60703 4.37067 -1.27402

H 0 -0.17606 4.88902 -1.20302

H 0 0.92793 4.37982 -0.38646

N 0 1.22333 2.35548 0.53058

H 0 1.28696 2.48497 -0.47995

H 0 2.17656 2.31793 0.88953

H 0 0.80216 1.44016 0.68987

C 0 2.5876 0.34341 -1.79898

H 0 2.85454 0.27924 -0.72055

H 0 2.95464 -0.56418 -2.32707

H 0 3.05483 1.24905 -2.24501

H 0 1.48305 0.4091 -1.90588

C 0 -2.40416 -1.56027 1.18816

H 0 -1.92484 -0.64499 1.60121

H 0 -2.02641 -2.4566 1.72844

H 0 -2.15535 -1.64868 0.1079

H 0 -3.50783 -1.49214 1.31119

H 0 -3.81697 2.00476 -3.74565

H 0 -4.00732 1.32959 -3.68764

H 0 -4.15816 1.15178 1.04376

……………………………………………………….

H 0 3.50293 3.5864 -1.47945

H 0 4.79353 4.72392 -0.89442

H 0 4.35408 3.26143 0.09349

H 0 3.19266 4.65125 -0.04079

C 0 0.93324 -2.05957 0.21439

H 0 0.60175 -1.99345 -0.84547

H 0 2.03087 -2.2332 0.2482

H 0 0.41147 -2.90549 0.71428

H 0 0.69363 -1.10854 0.74005

C 0 -1.95297 -4.2737 -1.28406

H 0 -1.53517 -4.46875 -0.27125

H 0 -1.92365 -5.21033 -1.88423

H 0 -1.34549 -3.49138 -1.79015

H 0 -3.00511 -3.92278 -1.19144

O 0 -4.26605 -0.89432 -1.51601

H 0 -4.71674 -1.01308 -0.69737

H 0 -4.94858 -0.8931 -2.16495

Stoichiometry C8H66NO3SiTi(2)

Framework group C1[X(C8H66NO3SiTi)]

Deg. of freedom 234

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 22 0 7.199274 -0.169064 -0.240261

2 1 0 6.882601 -1.809468 -0.308808

3 1 0 7.212810 0.722223 -1.654907

4 1 0 7.086799 0.625618 1.226577

5 14 0 -6.893229 -0.079982 -0.356821

6 1 0 -6.571646 -1.507056 -0.633528

7 1 0 -8.369163 0.089487 -0.257418

……………………………………………………………………

18 1 0 0.256405 1.931241 4.942322

19 1 0 -1.935820 -4.586501 2.805852

20 1 0 -2.157002 -4.028951 3.174301

21 6 0 0.829521 -0.284368 -0.377211

22 1 0 1.649489 0.031574 -1.057559

23 1 0 0.243274 -1.092939 -0.865149

24 1 0 0.166251 0.582598 -0.168641

25 1 0 1.256761 -0.657365 0.579391

26 1 0 0.435715 2.165587 -2.426796

27 1 0 -0.267139 2.186310 -2.393156

28 1 0 -1.716385 -3.253483 -3.460755

29 1 0 -2.107333 -2.794009 -3.098033

30 8 0 0.448779 -3.369510 1.472941

31 1 0 -0.112337 -3.094786 2.177171

32 1 0 0.271396 -2.719056 0.811744

33 8 0 -0.908496 -3.638840 -0.533460

34 1 0 -0.091660 -4.102923 -0.467462

35 1 0 -1.227899 -3.679369 0.353763

36 7 0 -1.661479 -1.689877 1.291895

37 1 0 -1.716202 -1.812761 0.280021

38 1 0 -2.614990 -1.721655 1.650655

………………………………………………………………..

54 1 0 1.129756 -2.696580 -2.854979

55 1 0 1.089432 -3.398699 -2.880493

56 6 0 -5.275307 3.640751 -0.282864

57 1 0 -6.316009 3.716614 -0.669671

58 1 0 -4.997031 4.588981 0.228944

59 1 0 -4.576868 3.458496 -1.129745

60 1 0 -5.210933 2.797658 0.440331

61 1 0 -2.252094 5.178528 -1.023668

62 1 0 -2.275681 5.527088 -0.412547

63 6 0 -4.276461 -3.561717 0.161371

64 1 0 -3.851447 -3.053142 -0.732327

65 1 0 -5.060815 -4.282711 -0.160080

66 1 0 -4.722691 -2.803995 0.843442

67 1 0 -3.468593 -4.109289 0.695220

68 6 0 -1.675289 2.737764 1.022388

69 1 0 -1.340177 2.705748 -0.037914

70 1 0 -2.782242 2.835250 1.057380

71 1 0 -1.212766 3.612192 1.531470

72 1 0 -1.370870 1.799936 1.538149

73 6 0 1.051875 5.160526 -0.450951

74 1 0 0.621803 5.315738 0.563603

75 1 0 0.958221 6.099210 -1.041245

76 1 0 0.499478 4.343724 -0.965609

77 1 0 2.125641 4.881720 -0.361410

78 8 0 3.591516 1.950585 -0.717111

79 1 0 4.033091 2.091368 0.102995

80 1 0 4.272427 2.003076 -1.365626

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

Rotational constants (GHZ): 0.2188935 0.0823366 0.0658682

Isotopes: Ti-48,H-1,H-1,H-1,Si-28,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H

-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1,H-1,O-16,H-1,H-1,N-

14,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1

,C-12,H-1,H-1,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,C-12,H-1,H-1,H-1,H-1,C-12,H-1

,H-1,H-1,H-1,O-16,H-1,H-1

Standard basis: LANL2DZ (5D, 7F)

There are 270 symmetry adapted basis functions of A symmetry.

Crude estimate of integral set expansion from redundant integrals=1.000.

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

270 basis functions 629 primitive gaussians

81 alpha electrons 80 beta electrons

nuclear repulsion energy 1333.1146944799 Hartrees.

One-electron integrals computed using PRISM.

1 Symmetry operations used in ECPInt.

ECPInt: NShTT= 20910 NPrTT= 110300 LenC2= 17652 LenP2D= 51882.

LDataN: DoStor=F MaxTD1= 4 Len= 56

LDataN: DoStor=T MaxTD1= 4 Len= 56

NBasis= 270 RedAO= T NBF= 270

NBsUse= 270 1.00D-04 NBFU= 270

Projected Huckel Guess.

of initial guess= 0.7500

Requested convergence on RMS density matrix=1.00D-04 within 64 cycles.

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

Requested convergence on energy=5.00D-05.

Virtual orbitals will be shifted by 0.200 hartree.

SCF Done: E(UB+HF-LYP) = -686.458499276 A.U. after 14 cycles

Convg = 0.7608D-04 -V/T = 2.0603

S**2 = 0.7551

Annihilation of the first spin contaminant:

S**2 before annihilation 0.7551, after 0.7500

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

Population analysis using the SCF density.

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

Condensed to atoms (all electrons):

Total atomic charges:

1

1 Ti 0.538782

2 H -0.182856

3 H -0.209129

4 H -0.203607

5 Si 0.331306

6 H -0.076266

7 H -0.088050

8 H -0.092619

9 H -0.075005

10 C -0.828223

11 H 0.204696

12 H 0.198750

13 H 0.224809

14 H 0.199966

15 H -0.001755

16 H 0.006898

17 H 0.007165

18 H -0.002692

19 H 0.008524

20 H -0.002804

21 C -0.870513

22 H 0.241772

23 H 0.207705

24 H 0.193650

25 H 0.204376

26 H 0.025406

27 H -0.017598

28 H -0.000507

29 H 0.000983

30 O -0.739843

31 H 0.370523

32 H 0.369770

33 O -0.723705

34 H 0.365575

35 H 0.364113

36 N -0.932145

37 H 0.347403

38 H 0.294182

39 H 0.303602

40 C -0.850587

41 H 0.197634

42 H 0.214424

43 H 0.209271

44 H 0.217730

45 C -0.827978

46 H 0.199184

47 H 0.196588

48 H 0.253778

49 H 0.175668

50 H 0.020395

51 H -0.008436

52 H -0.000632

53 H 0.017144

54 H 0.013258

55 H -0.007780

56 C -0.844100

57 H 0.209284

58 H 0.210157

59 H 0.210932

60 H 0.207597

61 H 0.004886

62 H 0.007831

63 C -0.849845

64 H 0.228319

65 H 0.215881

66 H 0.191830

67 H 0.205269

68 C -0.833976

69 H 0.215477

70 H 0.218580

71 H 0.207899

72 H 0.189787

73 C -0.845115

74 H 0.202437

75 H 0.201260

76 H 0.214517

77 H 0.215299

78 O -0.689708

79 H 0.361275

80 H 0.361929

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 Ti -0.056810

2 H 0.000000

3 H 0.000000

4 H 0.000000

5 Si -0.000634

……………………………………………

73 C -0.011603

74 H 0.000000

75 H 0.000000

76 H 0.000000

77 H 0.000000

78 O 0.025060

79 H 0.000000

80 H 0.000000

Sum of Mulliken charges= 0.00000

Atomic-Atomic Spin Densities.

1 2 3 4 5 6

1 Ti 1.081651 0.000583 0.000127 0.000091 0.000000 0.000000

2 H 0.000583 -0.028752 0.000380 0.000382 0.000000 0.000000

3 H 0.000127 0.000380 -0.028220 0.000373 0.000000 0.000000

4 H 0.000091 0.000382 0.000373 -0.028362 0.000000 0.000000

5 Si 0.000000 0.000000 0.000000 0.000000 -0.000831 0.000028

6 H 0.000000 0.000000 0.000000 0.000000 0.000028 0.000010

………………………………………………………………..

39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

40 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

………………………………….

79 80

1 Ti 0.000103 0.000016

2 H 0.000000 0.000000

3 H 0.000002 -0.000030

4 H -0.000007 0.000001

5 Si 0.000000 0.000000

6 H 0.000000 0.000000

7 H 0.000000 0.000000

8 H 0.000000 0.000000

………………………………

29 H 0.000000 0.000000

30 O 0.000000 0.000000

31 H 0.000000 0.000000

32 H 0.000000 0.000000

33 O 0.000000 0.000000

34 H 0.000000 0.000000

35 H 0.000000 0.000000

…………………………..

48 H 0.000002 0.000000

49 H -0.000001 0.000000

50 H 0.000000 0.000000

51 H 0.000000 0.000001

52 H -0.000002 0.000000

53 H 0.000000 0.000000

54 H 0.000000 0.000000

55 H 0.000000 0.000000

56 C 0.000000 0.000000

57 H 0.000000 0.000000

58 H 0.000000 0.000000

59 H 0.000000 0.000000

60 H 0.000000 0.000000

61 H 0.000000 0.000000

62 H 0.000000 0.000000

63 C 0.000000 0.000000

64 H 0.000000 0.000000

65 H 0.000000 0.000000

66 H 0.000000 0.000000

………………………………

79 H -0.001073 0.000120

80 H 0.000120 -0.001088

Total atomic spin densities:

1

1 Ti 1.082093

…………………………………..

79 H -0.000879

80 H -0.000961

Sum of Mulliken spin densities= 1.00000

Isotropic Fermi Contact Couplings

Atom a.u. MegaHertz Gauss 10(-4) cm-1

1 Ti(47) 0.00000 -0.00090 -0.00032 -0.00030

2 H -0.01055 -47.17337 -16.83264 -15.73534

3 H -0.00869 -38.83657 -13.85786 -12.95448

4 H -0.00890 -39.78424 -14.19601 -13.27059

5 Si(29) 0.00000 0.00000 0.00000 0.00000

6 H 0.00000 0.00854 0.00305 0.00285

7 H 0.00000 -0.01891 -0.00675 -0.00631

8 H 0.00012 0.53963 0.19255 0.18000

9 H 0.00011 0.47796 0.17055 0.15943

10 C(13) 0.00007 0.07367 0.02629 0.02457

11 H 0.00000 -0.01767 -0.00630 -0.00589

……………………………………………………………….

19 H -0.00001 -0.05764 -0.02057 -0.01923

20 H 0.00001 0.03961 0.01413 0.01321

21 C(13) -0.00003 -0.03657 -0.01305 -0.01220

22 H 0.00000 0.00383 0.00137 0.00128

…………………………………………………………………….

29 H -0.00001 -0.02273 -0.00811 -0.00758

30 O(17) 0.00045 -0.27330 -0.09752 -0.09116

31 H -0.00005 -0.24387 -0.08702 -0.08135

32 H -0.00005 -0.23731 -0.08468 -0.07916

33 O(17) 0.00000 -0.00088 -0.00031 -0.00029

34 H 0.00001 0.04606 0.01644 0.01537

35 H 0.00002 0.07440 0.02655 0.02482

36 N(14) 0.00004 0.01177 0.00420 0.00392

37 H -0.00001 -0.05933 -0.02117 -0.01979

38 H -0.00001 -0.05576 -0.01990 -0.01860

39 H -0.00002 -0.07791 -0.02780 -0.02599

40 C(13) 0.00003 0.02939 0.01049 0.00980

41 H 0.00000 -0.02005 -0.00715 -0.00669

42 H 0.00000 -0.01103 -0.00393 -0.00368

43 H 0.00000 -0.01701 -0.00607 -0.00567

44 H -0.00001 -0.04954 -0.01768 -0.01653

45 C(13) 0.00002 0.01930 0.00689 0.00644

…………………………………………………………..

77 H -0.00001 -0.04267 -0.01523 -0.01423

78 O(17) 0.00230 -1.39409 -0.49745 -0.46502

79 H -0.00035 -1.55285 -0.55410 -0.51798

80 H -0.00035 -1.56596 -0.55877 -0.52235

Electronic spatial extent (au): = 13533.5525

Charge= 0.0000 electrons

Dipole moment (Debye):

X= 1.4546 Y= 2.8659 Z= 1.0495 Tot= 3.3809

Quadrupole moment (Debye-Ang):

XX= -106.7037 YY= -159.3696 ZZ= -148.5286

XY= 7.1115 XZ= -6.8634 YZ= -0.3828

Octapole moment (Debye-Ang**2):

XXX= 352.1414 YYY= 13.3220 ZZZ= 14.5024 XYY= -27.7925

XXY= 8.6703 XXZ= -4.9763 XZZ= -24.0931 YZZ= -6.2507

YYZ= 3.0670 XYZ= 16.2784

Hexadecapole moment (Debye-Ang**3):

XXXX=-12375.5017 YYYY= -6132.8504 ZZZZ= -1728.1275 XXXY= 102.8811

XXXZ= -56.0648 YYYX= 135.2664 YYYZ= 24.5003 ZZZX= -24.1463

ZZZY= -43.2838 XXYY= -3811.7433 XXZZ= -3123.7793 YYZZ= -1296.8454

XXYZ= -39.9346 YYXZ= -66.9791 ZZXY= -1.6589

N-N= 1.333114694480D+03 E-N=-4.243227916545D+03 KE= 6.474490156578D+02

Test job not archived.

………………………………….

……………………………………..

NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS

MUST FIRST BE OVERCOME.

-- THE GOLDEN PRINCIPLE,

PAUL DICKSON'S "THE OFFICIAL RULES"

File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 13 Scr= 1

How to use this maxdisk command?