I've submitted a MP2 calculations with 54 atoms (C H O Si and Ti) with dual basis set (6-31g and LANL2DZ) to optimize the structure. The program terminates with an error " Erroneous write. Write -1 instead of 343932264.". I've my scratch space more than 80GB. I can run the same kind of MP2 calculations for simple structure containing 8 to 10 atoms and this terminates normally. The program also terminates normally for DFT-B3LYP theory level for 54 atoms with same dual basis set (using Gaussian). I tried to increase the memory but it does not help. Can anyone suggest how to come out of this error with 54 atoms in MP2 calculations?
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
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