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.