Cartesian Hessian on HESS file Incompatible with Current System

ERROR Cartesian Hessian on HESS file Incompatible with Current System

Q-Chem fatal error occurred in module 0, line 9:

OPTIMIZE fatal error

It’s difficult to tell what’s going on from this brief error message, could you post the full output of the job?

I agree, need to see output, but that error is that dimension of Hessian on disk does not match number of atoms in $molecule. If you’re trying to read the Hessian and haven’t precomputed it on disk, that would do it.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
1 1
N          5.59947        3.23204       10.75807
N          5.60054        3.23229       20.50547
C          3.43640        0.54241       15.63227
C          9.01263        2.70182       15.63156
C          4.35196        6.45289       15.63263
H          3.27097        6.50670       15.63280
C          2.19840        3.14864       15.63192
C          7.37501        0.32624       15.63131
C          7.22806        6.22253       15.63175
H          1.76449        4.14003       15.63177
O          2.03517        3.95412       12.71884
O          2.03559        3.95512       18.54473
O          3.52874        6.31924       12.73516
O          3.53035        6.31943       18.53029
C          2.48992        2.89362       13.10811
C          7.44897        0.70694       13.10748
C          6.86112        6.09632       13.10818
C          2.49032        2.89449       18.15576
C          7.44901        0.70650       18.15524
C          6.86247        6.09626       18.15557
C          3.14955        1.23339       14.43938
C          8.55737        2.10801       14.43869
C          5.09360        6.35553       14.43949
C          3.14967        1.23376       16.82499
C          8.55751        2.10777       16.82431
C          5.09425        6.35560       16.82520
C          3.42451        0.92051       13.11553
C          8.69017        2.50301       13.11491
C          4.68505        6.27311       13.11569
C          3.42472        0.92131       18.14890
C          8.69044        2.50244       18.14809
C          4.68641        6.27307       18.14914
C          2.55358        2.48854       14.43713
C          7.76849        0.96420       14.43644
C          6.47862        6.24435       14.43708
C          2.55382        2.48902       16.82692
C          7.76853        0.96399       16.82632
C          6.47927        6.24432       16.82685
N          3.06596        1.95474       12.28855
N          7.97340        1.67566       12.28801
N          5.75995        6.06615       12.28873
N          3.06613        1.95571       18.97558
N          7.97365        1.67498       18.97488
N          5.76170        6.06621       18.97554
C          3.26288        2.02443       10.82284
C          7.81392        1.81208       10.82242
C          5.72177        5.85984       10.82310
C          3.26324        2.02590       20.44127
C          7.81420        1.81110       20.44052
C          5.72422        5.85991       20.44117
H          2.26110        2.14220       10.35661
H          8.21266        0.88589       10.35552
H          6.32451        6.66835       10.35642
H          3.66080        1.06395       10.44141
H          8.44653        2.63717       10.44105
H          4.69098        5.99520       10.44159
H          3.66077        1.06538       20.82306
H          8.44721        2.63577       20.82208
H          4.69373        5.99570       20.82326
C          4.16361        3.21413       10.32395
C          6.33304        1.99747       10.32402
C          6.30197        4.48475       10.32463
C          4.16469        3.21526       20.93975
C          6.33340        1.99712       20.93900
C          6.30395        4.48443       20.93903
H          4.12849        3.21807        9.21185
H          6.34703        1.96512        9.21193
H          6.32344        4.51329        9.21256
H          3.64956        4.13005       10.67045
H          5.79687        1.09430       10.67055
H          7.35207        4.47191       10.67160
H          3.65108        4.13137       20.59305
H          5.79672        1.09439       20.59211
H          7.35388        4.47113       20.59158
H          5.59908        3.23171       11.76254
H          5.59999        3.23228       19.50100
H          3.92994       -0.42082       15.63245
H          9.59989        3.61099       15.63163
H          6.73351       -0.54535       15.63121
H          8.30361        6.10280       15.63147
O          6.75794       -0.21714       12.71821
O          8.00691        5.95990       12.71887
O          6.75794       -0.21765       18.54436
O          8.00846        5.95976       18.54426
O          3.96238       -0.10409       12.73491
O          9.30826        3.48139       12.73441
O          3.96248       -0.10322       18.52986
O          9.30860        3.48071       18.52886
H          2.26158        2.14429       20.90758
H          8.21250        0.88458       20.90714
H          6.32760        6.66810       20.90761
H          4.12969        3.21949       22.05184
H          6.34741        1.96435       22.05108
H          6.32589        4.51264       22.05111
F          5.85366        3.41510       15.62421
$end
$rem
JOBTYPE OPT
METHOD B3LYP
BASIS def2-TZVPP
MEM_STATIC 4000
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      N      -4.8736453194     0.0020668311    -0.0061115764
    2      N       4.8737547263     0.0026277302    -0.0061557022
    3      C       0.0001173787     2.0578161901    -2.7794018132
    4      C       0.0001408875     1.3781314075     3.1615931928
    5      C       0.0010559927    -3.4292639280    -0.3994911069
    6      H       0.0011227565    -3.7545853445    -1.4317705732
    7      C      -0.0001410069    -0.7767182745    -3.3183760590
    8      C      -0.0004681367     3.2625905814     0.9766463023
    9      C       0.0004434742    -2.4793479624     2.3249679214
   10      H      -0.0002524705    -1.8455964904    -3.4875841844
   11      O      -2.9131708160    -1.5974594113    -3.2723492484
   12      O       2.9127192596    -1.5980026157    -3.2723730025
   13      O      -2.8965070029    -3.5082112373    -1.2294199597
   14      O       2.8986231247    -3.5076716132    -1.2284935133
   15      C      -2.5239429792    -0.4564264256    -3.1004936062
   16      C      -2.5242593536     2.9128130890     1.1447356827
   17      C      -2.5231734625    -2.4501320579     1.9383370116
   18      C       2.5237070902    -0.4568914069    -3.1004783491
   19      C       2.5235005719     2.9135245648     1.1440714693
   20      C       2.5242166248    -2.4494571112     1.9390363543
   21      C      -1.1927442006     1.3167008917    -2.8821257254
   22      C      -1.1928234190     1.8375073247     2.5711520436
   23      C      -1.1920181541    -3.1476549682     0.2935907013
   24      C       1.1928658219     1.3165035193    -2.8821957284
   25      C       1.1927965552     1.8379051971     2.5709471904
   26      C       1.1936918965    -3.1474281020     0.2939576376
   27      C      -2.5165926039     1.6888529712    -2.6950322907
   28      C      -2.5165576058     1.4888337219     2.7996446032
   29      C      -2.5158656342    -3.1712597661    -0.1223699480
   30      C       2.5167774409     1.6884069073    -2.6952168841
   31      C       2.5166223320     1.4897283202     2.7991717668
   32      C       2.5175844559    -3.1706024032    -0.1216542403
   33      C      -1.1949500550    -0.0483375901    -3.1414554445
   34      C      -1.1952463230     2.7447510504     1.5187543124
   35      C      -1.1942993656    -2.6899724194     1.6055238862
   36      C       1.1948399885    -0.0486108274    -3.1413820284
   37      C       1.1946336437     2.7450948512     1.5184597912
   38      C       1.1954706767    -2.6896485792     1.6058650679
   39      N      -3.3435230213     0.5975308972    -2.7804016729
   40      N      -3.3435972228     2.1080787206     1.8971081945
   41      N      -3.3427356275    -2.6993469360     0.8654000597
   42      N       3.3435070197     0.5970005483    -2.7807758322
   43      N       3.3432726901     2.1091649974     1.8963943589
   44      N       3.3440744959    -2.6985974500     0.8663245761
   45      C      -4.8092076474     0.5798028352    -2.5720887371
   46      C      -4.8091918457     1.9356950036     1.7774645972
   47      C      -4.8083864319    -2.5094688273     0.7764795971
   48      C       4.8092224292     0.5789968361    -2.5724962872
   49      C       4.8089080210     1.9372391931     1.7763603585
   50      C       4.8096837375    -2.5083919923     0.7777403103
   51      H      -5.2755277153     0.2125963997    -3.5115079099
   52      H      -5.2761285046     2.9325747837     1.9291813541
   53      H      -5.2749397159    -3.1393815273     1.5640785900
   54      H      -5.1906772165     1.6096563357    -2.4298433961
   55      H      -5.1904307879     1.2972961591     2.5981446698
   56      H      -5.1899879395    -2.9010226720    -0.1865708221
   57      H       5.1909728116     1.6088321299    -2.4307278544
   58      H       5.1905990776     1.2993894854     2.5972318407
   59      H       5.1916822889    -2.9002443362    -0.1850006619
   60      C      -5.3079098139    -0.3435937473    -1.3998145560
   61      C      -5.3077240584     1.3819532223     0.3916026780
   62      C      -5.3069120352    -1.0323995066     0.9902910414
   63      C       5.3078902981    -0.3438343173    -1.3997283471
   64      C       5.3072558598     1.3829625346     0.3906182439
   65      C       5.3074880468    -1.0310097385     0.9908816448
   66      H      -6.4200129779    -0.3563443575    -1.4326676021
   67      H      -6.4198153234     1.4167283112     0.3970910467
   68      H      -6.4189775338    -1.0546460068     1.0184086083
   69      H      -4.9613854866    -1.3596923938    -1.6656782997
   70      H      -4.9613219489     2.1202729746    -0.3555029909
   71      H      -4.9598385001    -0.7545070761     2.0029996938
   72      H       4.9612146907    -1.3600434223    -1.6650370961
   73      H       4.9602379606     2.1206897891    -0.3567883543
   74      H       4.9601415329    -0.7527531431     2.0033909356
   75      H      -3.8691753939     0.0023423804    -0.0066900714
   76      H       3.8692846790     0.0024435197    -0.0065726253
   77      H       0.0002671040     3.1145226062    -2.5453818893
   78      H       0.0003443588     0.6469402822     3.9596056603
   79      H      -0.0007039115     3.9437111111     0.1356551272
   80      H       0.0002607323    -2.0916226416     3.3353204322
   81      O      -2.9136743873     3.6321771217     0.2426000166
   82      O      -2.9123805811    -2.0285243525     3.0124748882
   83      O       2.9124755219     3.6329887200     0.2417881660
   84      O       2.9130095130    -2.0276789607     3.0132563169
   85      O      -2.8972435208     2.8161214315    -2.4335909413
   86      O      -2.8969153530     0.6984529900     3.6450257039
   87      O       2.8977065124     2.8156214239    -2.4339535380
   88      O       2.8975345764     0.6995132832     3.6445035530
   89      H       5.2754424166     0.2112717965    -3.5117519406
   90      H       5.2754912833     2.9343780086     1.9274585609
   91      H       5.2762504830    -3.1377823452     1.5657682475
   92      H       6.4199771514    -0.3567137132    -1.4326526978
   93      H       6.4193345436     1.4182704989     0.3957590801
   94      H       6.4195725493    -1.0526966877     1.0191098174
   95      F      -0.0074649448    -0.1105263990     0.2855274897
 ----------------------------------------------------------------
 Molecular Point Group                 C1    NOp =  1
 Largest Abelian Subgroup              C1    NOp =  1
 Nuclear Repulsion Energy =       10646.89985446 hartrees
 There are      222 alpha and      222 beta electrons
 Requested basis set is def2-TZVPP
 There are 885 shells and 2401 basis functions

 Total QAlloc Memory Limit   8000 MB
 Mega-Array Size      3911 MB
 MEM_STATIC part      4000 MB
 A cutoff of  1.0D-11 yielded 178014 shell pairs
 There are   1159872 function pairs (   1454034 Cartesian)
 Smallest overlap matrix eigenvalue = 3.40E-06

 Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =    -0.0000000556 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 445.000001 electrons

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
  Bang C. Huynh
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 using 16 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1   -3078.5951359085      1.19e-02  
    2   -3059.9366204765      1.49e-03  
    3   -3045.6265240848      3.56e-03  
    4   -3060.2360066618      1.37e-03  
    5   -3060.8565167576      7.69e-04  
    6   -3061.0613643761      4.38e-04  
    7   -3061.1702198303      1.90e-04  
    8   -3061.1840593603      1.22e-04  
    9   -3061.1930660334      1.94e-05  
   10   -3061.1932393701      9.27e-06  
   11   -3061.1932796723      3.63e-06  
   12   -3061.1932871872      7.85e-07  
   13   -3061.1932875300      2.64e-07  
   14   -3061.1932875751      1.12e-07  
   15   -3061.1932875832      3.16e-08  
   16   -3061.1932875841      1.43e-08  
   17   -3061.1932875842      9.01e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 197352.41s  wall 13404.00s 
 SCF   energy in the final basis set =    -3061.1932875842
 Total energy in the final basis set =    -3061.1932875842
 
......
 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 4.8032
    Dipole Moment (Debye)
         X       0.0154      Y       0.4195      Z      -0.9715
       Tot       1.0583
    Quadrupole Moments (Debye-Ang)
        XX    -125.8613     XY       0.0110     YY    -365.5310
        XZ       0.0002     YZ      -0.2664     ZZ    -362.8022
    Octopole Moments (Debye-Ang^2)
       XXX       0.0935    XXY       1.7331    XYY      -0.0203
       YYY     -88.0688    XXZ      -3.9951    XYZ      -0.0119
       YYZ     148.0067    XZZ      -0.0465    YZZ      90.4054
       ZZZ    -151.6269
    Hexadecapole Moments (Debye-Ang^3)
      XXXX  -14053.2546   XXXY       0.3560   XXYY   -5266.8272
      XYYY       0.2943   YYYY  -10361.5485   XXXZ      -0.0990
      XXYZ      -1.7430   XYYZ       0.1509   YYYZ      -4.4288
      XXZZ   -5247.3591   XYZZ      -0.2072   YYZZ   -3443.1746
      XZZZ      -0.2152   YZZZ      -2.6267   ZZZZ  -10300.3022
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0057766  -0.0057584  -0.0000150   0.0000285   0.0000991  -0.0000134
    2  -0.0001711  -0.0001723   0.0091894  -0.0016447  -0.0081958   0.0011707
    3   0.0004484   0.0004584  -0.0039806   0.0105687  -0.0062020  -0.0021775
            7           8           9          10          11          12
    1  -0.0000108  -0.0000260  -0.0000345   0.0000026   0.0074507  -0.0074618
    2  -0.0077879   0.0111221  -0.0027657  -0.0019176  -0.0040053  -0.0040103
    3  -0.0081854  -0.0031318   0.0111921   0.0012293   0.0024037   0.0023819
           13          14          15          16          17          18
    1   0.0072027  -0.0072399   0.0533261   0.0511379   0.0503363  -0.0533238
    2   0.0015308   0.0015173   0.0811851  -0.0469756  -0.0332399   0.0812269
    3  -0.0039842  -0.0039089   0.0084666   0.0640387  -0.0740649   0.0085313
           19          20          21          22          23          24
    1  -0.0510837  -0.0502248  -0.0806181  -0.0805606  -0.0802254   0.0806480
    2  -0.0470498  -0.0332169   0.0140797  -0.0177867   0.0033931   0.0140888
    3   0.0640594  -0.0740995   0.0117706   0.0060334  -0.0188382   0.0117265
           25          26          27          28          29          30
    1   0.0806042   0.0802203   0.0540893   0.0516612   0.0514867  -0.0540889
    2  -0.0177708   0.0033605  -0.0823937   0.0632727   0.0194890  -0.0824185
    3   0.0060126  -0.0187976  -0.0250498  -0.0589141   0.0823141  -0.0249834
           31          32          33          34          35          36
    1  -0.0517603  -0.0515082  -0.0803279  -0.0797690  -0.0800297   0.0803818
    2   0.0632602   0.0195701  -0.0165291   0.0035941   0.0135421  -0.0165734
    3  -0.0589371   0.0822674   0.0053048  -0.0173269   0.0116355   0.0053116
           37          38          39          40          41          42
    1   0.0797625   0.0800264   0.0198902   0.0211749   0.0214087  -0.0199622
    2   0.0035965   0.0135478  -0.0017611   0.0087503  -0.0071468  -0.0017186
    3  -0.0172981   0.0115807  -0.0089877   0.0037664   0.0065490  -0.0090330
           43          44          45          46          47          48
    1  -0.0212054  -0.0214740  -0.0003092  -0.0010574  -0.0011503   0.0002997
    2   0.0087560  -0.0071899  -0.0020509   0.0004761   0.0018283  -0.0020841
    3   0.0038016   0.0065344   0.0005358  -0.0024906   0.0013945   0.0005243
           49          50          51          52          53          54
    1   0.0010635   0.0011453  -0.0030749  -0.0028936  -0.0029220  -0.0136788
    2   0.0004711   0.0018278   0.0007283   0.0118585  -0.0127415   0.0084675
    3  -0.0024934   0.0013823  -0.0140905   0.0078227   0.0063232   0.0037000
           55          56          57          58          59          60
    1  -0.0137046  -0.0137510   0.0136904   0.0137004   0.0137480   0.0070101
    2  -0.0074651  -0.0009922   0.0084755  -0.0074544  -0.0009852   0.0095524
    3   0.0054429  -0.0092539   0.0037043   0.0054341  -0.0092370   0.0362454
           61          62          63          64          65          66
    1   0.0071345   0.0070789  -0.0069898  -0.0071244  -0.0071192  -0.0143313
    2  -0.0366938   0.0274109   0.0095756  -0.0367126   0.0274070  -0.0024907
    3  -0.0100376  -0.0266112   0.0362586  -0.0100275  -0.0266245  -0.0039587
           67          68          69          70          71          72
    1  -0.0142403  -0.0142777   0.0012469   0.0011900   0.0012225  -0.0012504
    2   0.0047566  -0.0023737  -0.0090577   0.0134553  -0.0048177  -0.0090623
    3  -0.0001787   0.0042679  -0.0104128  -0.0027054   0.0130818  -0.0104205
           73          74          75          76          77          78
    1  -0.0011991  -0.0012244  -0.0188325   0.0187963   0.0000050   0.0000034
    2   0.0134471  -0.0048182   0.0003863   0.0003867   0.0012247  -0.0021902
    3  -0.0027084   0.0130768  -0.0003189  -0.0003166   0.0018453   0.0004336
           79          80          81          82          83          84
    1  -0.0000035   0.0000031   0.0086703   0.0085911  -0.0086677  -0.0086121
    2  -0.0002970   0.0017467  -0.0006992   0.0039543  -0.0006656   0.0039409
    3  -0.0024259   0.0014442  -0.0031530   0.0018743  -0.0031757   0.0018724
           85          86          87          88          89          90
    1   0.0060748   0.0069542  -0.0060838  -0.0069413   0.0030786   0.0028900
    2   0.0040859  -0.0057826   0.0040709  -0.0057886   0.0007282   0.0118659
    3   0.0043394   0.0013073   0.0043131   0.0013267  -0.0140903   0.0078191
           91          92          93          94          95
    1   0.0029347   0.0143252   0.0142405   0.0142856   0.0000634
    2  -0.0127457  -0.0024945   0.0047613  -0.0023700  -0.0008579
    3   0.0063330  -0.0039602  -0.0001830   0.0042694   0.0020158
 Max gradient component =       8.242E-02
 RMS gradient           =       2.759E-02
 Gradient time:  CPU 21164.71 s  wall 1425.51 s
 Geometry Optimization Parameters
   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
       95    1267       0       0       0       0       0       0

  ***ERROR*** Cartesian Hessian on HESS file Incompatible with Current System

 Q-Chem fatal error occurred in module 0, line    9:

 OPTIMIZE fatal error


What version of Q-Chem are you using?

Can you send the full output via email to support@q-chem.com (Q-Chem support)? I have tried your job as posted and did not get the error you are experiencing.

I have already find out the problem. The disk space is not enough for the calculation. I use more cores to solve, and it works.

Ah, okay. Presumably that means that disk space is allocated per core on your system. Funny that this should trigger it because the HESS file is not that large, but it’s consistent with that error message if only part of the HESS file was stored on disk, Q-Chem is complaining that it couldn’t read enough elements to be consistent with number of atoms.