The error of s2Ints != 0 in Q-Chem calculation

junyi · August 29, 2022, 1:00pm

Hello, did you have meet the problem of s2Ints != 0 in the SCF calculation? what is the solution for this problem? Thanks.

Input and Output as

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
0 1
read
$end

$rem
mem_total  16000
mem_static 10000
method wb97x-D3
basis def2-SVP
ECP   def2-ecp
thresh 14 
scf_algorithm sgm
symmetry false
sym_ignore true
scf_guess read
os_roscf true ! Turns ROKS on
scf_convergence 5
max_scf_cycles 5000
!rel_x2c 1 ! Do X2C relativistic one-electron Hamiltonian
!rel_x2c_fd_displacement 100 ! Controls the finite difference step for W (default = 100 * 1e-6 = 1e-4)
$end


--------------------------------------------------------------
 Adding empirical dispersion correction 
 ----------------------------------------------------------------
 Doing -D3(0) with
 s6  =   1.00000
 s8  =   1.00000
 rs6 =   1.28100
 rs8 =   1.09400
 -D3 energy without 3body term =     -0.0119876589 hartrees
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      V       1.4742175699     0.0146030124     0.0027648813
    2      Cl      2.2042109057     2.0415989630     0.0053454773
    3      Cl      2.0211377686    -1.0679456264    -1.7805388256
    4      Cl      2.0177581490    -1.0647791143     1.7890842308
    5      N      -0.1070633004     0.0772961109     0.0019981054
    6      C      -1.4907203283     0.0397485066    -0.0003658014
    7      C      -2.1980682907     1.2568772457     0.0016959433
    8      C      -3.5879097986     1.1870031842     0.0023906128
    9      C      -4.2400367517    -0.0415862807     0.0005323548
   10      C      -3.5156552832    -1.2298301763    -0.0019312265
   11      C      -2.1246507250    -1.2183706929    -0.0021598427
   12      C      -1.4653577734     2.5690125132     0.0031302823
   13      C      -1.3182099327    -2.4877761738    -0.0039326263
   14      H      -4.1623630389     2.1087505157     0.0040243862
   15      H      -5.3254093356    -0.0741419656     0.0010319819
   16      H      -4.0358535592    -2.1831776227    -0.0034528084
   17      H      -2.1669781398     3.4052384299    -0.0000876765
   18      H      -0.8223170178     2.6626996237     0.8837983894
   19      H      -0.8169547772     2.6613476531    -0.8736515466
   20      H      -0.6730248174    -2.5445369092    -0.8859871450
   21      H      -0.6723167072    -2.5465945902     0.8774743795
   22      H      -1.9729109921    -3.3612851219    -0.0046397591
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =        1406.66632901 hartrees
 There are       69 alpha and       69 beta electrons
 Requested basis set is def2-SVP
 There are 116 shells and 256 basis functions

 Q-Chem warning in module libmdc/get_mega.C, line 170:

 Allowed MEM_STATIC has been capped at MEM_STATIC=8191.
 Reduce the value of MEM_STATIC to silence this warning.


 Total QAlloc Memory Limit  16000 MB
 Mega-Array Size      8007 MB
 MEM_STATIC part      8191 MB

 A cutoff of  1.0D-14 yielded   5774 shell pairs
 There are     27840 function pairs (     31627 Cartesian)
 Smallest overlap matrix eigenvalue = 2.11E-04

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

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000107 hartrees
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  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:     0.1957 Hartree-Fock + 1.0000 wB97X-D3 + LR-HF
 Correlation:  1.0000 wB97X-D3
 Using SG-2 standard quadrature grid
 Dispersion:   Grimme D3
ROSCF Subspace Ranks:
Number of Active Doubly Occupied Levels: 68
Number of Frozen Doubly Occupied Levels: 0
Number of Active Singly Occupied Alpha Levels 1
Number of Frozen Singly Occupied Alpha Levels 0
Number of Active Singly Occupied Beta Levels 1
Number of Frozen Singly Occupied Beta Levels 0
Number of Active Virtual Levels: 186
Number of Frozen Virtual Levels: 0
ROSCF Subspace Ranks:
Number of Active Doubly Occupied Levels: 68
Number of Frozen Doubly Occupied Levels: 0
Number of Active Singly Occupied Alpha Levels 2
Number of Frozen Singly Occupied Alpha Levels 0
Number of Active Singly Occupied Beta Levels 0
Number of Frozen Singly Occupied Beta Levels 0
Number of Active Virtual Levels: 186
Number of Frozen Virtual Levels: 0
 Orthonormalizing orbitals
 using 48 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
Guess energy = -2488.3651161697
 A restricted open-shell singlet SCF calculation will be
 performed using SGM 
 ---------------------------------------
  Cycle       Energy        RMS Gradient
 ---------------------------------------
Delta = 1.332381472
Using OS-ROSCF Gradient 
Fro norm of D 1.353826815243
transformation scaled by 2
    1   -2488.3651161697      1.42e-02   Descent step
Delta = 7.002043700e+00
Using OS-ROSCF Gradient 
    2   -2487.9768526228      3.26e-02  Line search: overstep
Delta = 3.880156649e-01
Using OS-ROSCF Gradient 
Fro norm of D 1.068101216492e+00
transformation scaled by 2
    3   -2488.4234435255      7.68e-03   Descent step
Delta = 9.970177554e+02
Using OS-ROSCF Gradient 
    4   -2487.7969519963      3.89e-01  Line search: overstep
Delta = 6.661437999e-01
Using OS-ROSCF Gradient 
    5   -2488.4278010852      1.01e-02  Line search: overstep
Delta = 3.284383381e-01
Using OS-ROSCF Gradient 
Fro norm of D 1.373744649251e+00
transformation scaled by 2
    6   -2488.4276426542      7.07e-03   Descent step
Delta = 4.586527693e+02
Using OS-ROSCF Gradient 
    7   -2486.2506305386      2.64e-01  Line search: overstep
Delta = 4.487920283e+00
Using OS-ROSCF Gradient 
    8   -2488.3410039975      2.61e-02  Line search: overstep
Delta = 3.019147969e-01
Using OS-ROSCF Gradient 
Fro norm of D 1.049851730437e+00
transformation scaled by 2
    9   -2488.4283216076      6.77e-03   Descent step
Delta = 1.073329877e+03
Using OS-ROSCF Gradient 
   10   -2486.3044714073      4.04e-01  Line search: overstep
Delta = 2.682805365e+00
Using OS-ROSCF Gradient 
   11   -2488.3829547687      2.02e-02  Line search: overstep
Delta = 2.954470809e-01
Using OS-ROSCF Gradient 
   12   -2488.4287647490      6.70e-03   Descent step
Delta = 2.464493901e+02
Using OS-ROSCF Gradient 
   13   -2486.1567317336      1.94e-01  Line search: overstep
Delta = 1.985689108e+00
Using OS-ROSCF Gradient 
   14   -2488.3942756454      1.74e-02  Line search: overstep
Delta = 2.845541911e-01
Using OS-ROSCF Gradient 
   15   -2488.4291804955      6.58e-03   Descent step
Delta = 2.661869390e+02
Using OS-ROSCF Gradient 
   16   -2486.9963778161      2.01e-01  Line search: overstep
Delta = 1.114429441e+00
Using OS-ROSCF Gradient 
   17   -2488.4142259922      1.30e-02  Line search: overstep
Delta = 2.771788502e-01
Using OS-ROSCF Gradient 
   18   -2488.4295653584      6.49e-03   Descent step
Delta = 1.105829403e+02
Using OS-ROSCF Gradient 
   19   -2487.4087040065      1.30e-01  Line search: overstep
Delta = 7.535259868e-01
Using OS-ROSCF Gradient 
   20   -2488.4210794956      1.07e-02  Line search: overstep
Delta = 2.706109839e-01
Using OS-ROSCF Gradient 
   21   -2488.4298953566      6.41e-03   Descent step
Delta = 6.392280441e+01
Using OS-ROSCF Gradient 
   22   -2487.8795275548      9.86e-02  Line search: overstep
Delta = 4.932377918e-01
Using OS-ROSCF Gradient 
   23   -2488.4269062854      8.66e-03  Line search: overstep
Delta = 2.641953142e-01
Using OS-ROSCF Gradient 
   24   -2488.4302744924      6.34e-03   Descent step
Delta = 3.357196765e+01
Using OS-ROSCF Gradient 
   25   -2487.9458388565      7.14e-02  Line search: overstep
Delta = 4.446514984e-01
Using OS-ROSCF Gradient 
   26   -2488.4274824224      8.22e-03  Line search: overstep
Delta = 2.583882638e-01
Using OS-ROSCF Gradient 
   27   -2488.4305690783      6.27e-03   Descent step
Delta = 1.883269542e+01
Using OS-ROSCF Gradient 
   28   -2488.1810029123      5.35e-02  Line search: overstep
Delta = 3.379920506e-01
Using OS-ROSCF Gradient 
   29   -2488.4299393179      7.17e-03  Line search: overstep
Delta = 2.527207131e-01
Using OS-ROSCF Gradient 
   30   -2488.4309061673      6.20e-03   Descent step
Delta = 1.209211542e+01
Using OS-ROSCF Gradient 
   31   -2488.2168471443      4.29e-02  Line search: overstep
Delta = 3.156903590e-01
Using OS-ROSCF Gradient 
   32   -2488.4302412113      6.93e-03  Line search: overstep
Delta = 2.475631650e-01
Using OS-ROSCF Gradient 
   33   -2488.4311700003      6.13e-03   Descent step
Delta = 6.689813567e+00
Using OS-ROSCF Gradient 
   34   -2488.3240446533      3.19e-02  Line search: overstep
Delta = 2.714694841e-01
Using OS-ROSCF Gradient 
   35   -2488.4313241654      6.42e-03  Line search: overstep
Delta = 2.425279942e-01
Using OS-ROSCF Gradient 
   36   -2488.4314720100      6.07e-03   Descent step
Delta = 4.918602369e+00
Using OS-ROSCF Gradient 
   37   -2488.3404233737      2.73e-02  Line search: overstep
Delta = 2.605597446e-01
Using OS-ROSCF Gradient 
   38   -2488.4315221058      6.29e-03  Line search: overstep
Delta = 2.379273273e-01
Using OS-ROSCF Gradient 
   39   -2488.4317093264      6.01e-03   Descent step
Delta = 2.698991373e+00
Using OS-ROSCF Gradient 
   40   -2488.3875935502      2.03e-02  Line search: overstep
Delta = 2.417338315e-01
Using OS-ROSCF Gradient 
   41   -2488.4320447144      6.06e-03  Line search: overstep
Delta = 2.334324103e-01
Using OS-ROSCF Gradient 
   42   -2488.4319814844      5.96e-03   Descent step
Delta = 2.137173760e+00
Using OS-ROSCF Gradient 
   43   -2488.3945234727      1.80e-02  Line search: overstep
Delta = 2.355449297e-01
Using OS-ROSCF Gradient 
   44   -2488.4322142237      5.98e-03  Line search: overstep
Delta = 2.293104904e-01
Using OS-ROSCF Gradient 
   45   -2488.4321959669      5.90e-03   Descent step
Delta = 1.204011140e+00
Using OS-ROSCF Gradient 
   46   -2488.4147922909      1.35e-02  Line search: overstep
Delta = 2.268998865e-01
Using OS-ROSCF Gradient 
   47   -2488.4325098898      5.87e-03   Descent step
Delta = 1.658797506e+00
Using OS-ROSCF Gradient 
   48   -2488.4028329756      1.59e-02  Line search: overstep
Delta = 2.215219872e-01
Using OS-ROSCF Gradient 
   49   -2488.4327304524      5.80e-03   Descent step
Delta = 1.285404720e+00
Using OS-ROSCF Gradient 
   50   -2488.4116857199      1.40e-02  Line search: overstep
Delta = 2.179016439e-01
Using OS-ROSCF Gradient 
   51   -2488.4329380995      5.76e-03   Descent step
Delta = 1.076516070e+00
Using OS-ROSCF Gradient 
   52   -2488.4156021482      1.28e-02  Line search: overstep
Delta = 2.141318518e-01
Using OS-ROSCF Gradient 
   53   -2488.4331233971      5.71e-03   Descent step
Delta = 8.537500229e-01
Using OS-ROSCF Gradient 
   54   -2488.4208260365      1.14e-02  Line search: overstep
Delta = 2.106369914e-01
Using OS-ROSCF Gradient 
   55   -2488.4333112182      5.66e-03   Descent step
Delta = 6.944364650e-01
Using OS-ROSCF Gradient 
   56   -2488.4239479493      1.03e-02  Line search: overstep
Delta = 2.075444424e-01
Using OS-ROSCF Gradient 
   57   -2488.4334784264      5.62e-03   Descent step
Delta = 5.671669010e-01
Using OS-ROSCF Gradient 
   58   -2488.4269400210      9.29e-03  Line search: overstep
Delta = 2.044778400e-01
Using OS-ROSCF Gradient 
   59   -2488.4336455914      5.58e-03   Descent step
Delta = 4.545508438e-01
Using OS-ROSCF Gradient 
   60   -2488.4291974578      8.31e-03  Line search: overstep
Delta = 2.017447630e-01
Using OS-ROSCF Gradient 
   61   -2488.4337988160      5.54e-03   Descent step
Delta = 3.793442702e-01
Using OS-ROSCF Gradient 
   62   -2488.4309857803      7.59e-03  Line search: overstep
Delta = 1.990797805e-01
Using OS-ROSCF Gradient 
   63   -2488.4339565030      5.50e-03   Descent step
Delta = 3.355464714e-01
Using OS-ROSCF Gradient 
   64   -2488.4317987318      7.14e-03  Line search: overstep
Delta = 1.965897166e-01
Using OS-ROSCF Gradient 
   65   -2488.4341045124      5.47e-03   Descent step
Delta = 3.072539956e-01
Using OS-ROSCF Gradient 
   66   -2488.4325016681      6.83e-03  Line search: overstep
Delta = 1.941408804e-01
Using OS-ROSCF Gradient 
   67   -2488.4342508081      5.43e-03   Descent step
Delta = 2.784229788e-01
Using OS-ROSCF Gradient 
   68   -2488.4330557852      6.51e-03  Line search: overstep
Delta = 1.918449884e-01
Using OS-ROSCF Gradient 
   69   -2488.4343886935      5.40e-03   Descent step
Delta = 2.597973515e-01
Using OS-ROSCF Gradient 
   70   -2488.4335322313      6.28e-03  Line search: overstep
Delta = 1.895851431e-01
Using OS-ROSCF Gradient 
   71   -2488.4345250186      5.37e-03   Descent step
Delta = 2.407782257e-01
Using OS-ROSCF Gradient 
   72   -2488.4339155879      6.05e-03  Line search: overstep
Delta = 1.874592762e-01
Using OS-ROSCF Gradient 
   73   -2488.4346539712      5.34e-03   Descent step
Delta = 2.283628314e-01
Using OS-ROSCF Gradient 
   74   -2488.4342478273      5.89e-03  Line search: overstep
Delta = 1.853651094e-01
Using OS-ROSCF Gradient 
   75   -2488.4347815230      5.31e-03   Descent step
Delta = 2.157278903e-01
Using OS-ROSCF Gradient 
   76   -2488.4345200194      5.73e-03  Line search: overstep
Delta = 1.833885438e-01
Using OS-ROSCF Gradient 
   77   -2488.4349025772      5.28e-03   Descent step
Delta = 2.073186075e-01
Using OS-ROSCF Gradient 
   78   -2488.4347601148      5.61e-03  Line search: overstep
Delta = 1.814400245e-01
Using OS-ROSCF Gradient 
   79   -2488.4350223718      5.25e-03   Descent step
Delta = 1.988185968e-01
Using OS-ROSCF Gradient 
   80   -2488.4349605030      5.50e-03  Line search: overstep
Delta = 1.795949569e-01
Using OS-ROSCF Gradient 
   81   -2488.4351364187      5.22e-03   Descent step
Delta = 1.929979869e-01
Using OS-ROSCF Gradient 
   82   -2488.4351416068      5.42e-03  Line search: overstep
Delta = 1.777748600e-01
Using OS-ROSCF Gradient 
   83   -2488.4352493268      5.20e-03   Descent step
Delta = 1.871688269e-01
Using OS-ROSCF Gradient 
   84   -2488.4352958455      5.33e-03  Line search: overstep
Delta = 1.760460520e-01
Using OS-ROSCF Gradient 
   85   -2488.4353571445      5.17e-03   Descent step
Delta = 1.830220884e-01
Using OS-ROSCF Gradient 
   86   -2488.4354391141      5.27e-03  Line search: overstep
Delta = 1.743396892e-01
Using OS-ROSCF Gradient 
   87   -2488.4354639296      5.15e-03   Descent step
Delta = 1.789139557e-01
Using OS-ROSCF Gradient 
   88   -2488.4355637192      5.22e-03  Line search: overstep
Delta = 1.727140195e-01
Using OS-ROSCF Gradient 
   89   -2488.4355661964      5.12e-03   Descent step
Delta = 1.758506725e-01
Using OS-ROSCF Gradient 
   90   -2488.4356825784      5.17e-03  Line search: overstep
Delta = 1.711086018e-01
Using OS-ROSCF Gradient 
   91   -2488.4356675169      5.10e-03   Descent step
Delta = 1.728505603e-01
Using OS-ROSCF Gradient 
   92   -2488.4357880989      5.13e-03  Line search: overstep
Delta = 1.695746776e-01
Using OS-ROSCF Gradient 
   93   -2488.4357648104      5.08e-03   Descent step
Delta = 1.704898767e-01
Using OS-ROSCF Gradient 
   94   -2488.4358910267      5.09e-03  Line search: overstep
Delta = 1.680591553e-01
Using OS-ROSCF Gradient 
   95   -2488.4358612089      5.05e-03   Descent step
Delta = 1.682030596e-01
Using OS-ROSCF Gradient 
   96   -2488.4359841932      5.06e-03   Descent step
Delta = 1.648370591e-01
Using OS-ROSCF Gradient 
   97   -2488.4361072187      5.01e-03   Descent step
Delta = 1.647162259e-01
Using OS-ROSCF Gradient 
   98   -2488.4361798259      5.00e-03   Descent step
Delta = 1.623878068e-01
Using OS-ROSCF Gradient 
   99   -2488.4362837585      4.97e-03   Descent step
Delta = 1.618372513e-01
Using OS-ROSCF Gradient 
  100   -2488.4363553002      4.96e-03   Descent step
Delta = 1.599817877e-01
Using OS-ROSCF Gradient 
  101   -2488.4364496403      4.93e-03   Descent step
Delta = 1.592277164e-01
Using OS-ROSCF Gradient 
  102   -2488.4365205566      4.92e-03   Descent step
Delta = 1.576364094e-01
Using OS-ROSCF Gradient 
  103   -2488.4366086819      4.90e-03   Descent step
Delta = 1.567896092e-01
Using OS-ROSCF Gradient 
  104   -2488.4366783265      4.88e-03   Descent step
Delta = 1.553630579e-01
Using OS-ROSCF Gradient 
  105   -2488.4367618600      4.86e-03   Descent step
Delta = 1.544796161e-01
Using OS-ROSCF Gradient 
  106   -2488.4368298222      4.85e-03   Descent step
Delta = 1.531655444e-01
Using OS-ROSCF Gradient 
  107   -2488.4369096722      4.83e-03   Descent step
Delta = 1.522742015e-01
Using OS-ROSCF Gradient 
  108   -2488.4369757796      4.81e-03   Descent step
Delta = 1.510432094e-01
Using OS-ROSCF Gradient 
  109   -2488.4370525149      4.79e-03   Descent step
Delta = 1.501586288e-01
Using OS-ROSCF Gradient 
  110   -2488.4371167254      4.78e-03   Descent step
Delta = 1.489931974e-01
Using OS-ROSCF Gradient 
  111   -2488.4371907242      4.76e-03   Descent step
Delta = 1.481226451e-01
Using OS-ROSCF Gradient 
  112   -2488.4372530675      4.75e-03   Descent step
Delta = 1.470117322e-01
Using OS-ROSCF Gradient 
  113   -2488.4373246002      4.73e-03   Descent step
Delta = 1.461585368e-01
Using OS-ROSCF Gradient 
  114   -2488.4373851391      4.71e-03   Descent step
Delta = 1.450947813e-01
Using OS-ROSCF Gradient 
  115   -2488.4374544184      4.70e-03   Descent step
Delta = 1.442601822e-01
Using OS-ROSCF Gradient 
  116   -2488.4375132390      4.68e-03   Descent step
Delta = 1.432383867e-01
Using OS-ROSCF Gradient 
  117   -2488.4375804327      4.67e-03   Descent step
Delta = 1.424225138e-01
Using OS-ROSCF Gradient 
  118   -2488.4376376206      4.65e-03   Descent step
Delta = 1.414388164e-01
Using OS-ROSCF Gradient 
  119   -2488.4377028699      4.64e-03   Descent step
Delta = 1.406412300e-01
Using OS-ROSCF Gradient 
  120   -2488.4377585104      4.62e-03   Descent step
Delta = 1.396926185e-01
Using OS-ROSCF Gradient 
  121   -2488.4378219354      4.61e-03   Descent step
Delta = 1.389126065e-01
Using OS-ROSCF Gradient 
  122   -2488.4378761095      4.60e-03   Descent step
Delta = 1.379966339e-01
Using OS-ROSCF Gradient 
  123   -2488.4379378141      4.58e-03   Descent step
Delta = 1.372333748e-01
Using OS-ROSCF Gradient 
  124   -2488.4379905979      4.57e-03   Descent step
Delta = 1.363479848e-01
Using OS-ROSCF Gradient 
  125   -2488.4380506750      4.55e-03   Descent step
Delta = 1.356006363e-01
Using OS-ROSCF Gradient 
  126   -2488.4381021398      4.54e-03   Descent step
Delta = 1.347440531e-01
Using OS-ROSCF Gradient 
  127   -2488.4381606731      4.53e-03   Descent step
Delta = 1.340117985e-01
Using OS-ROSCF Gradient 
  128   -2488.4382108843      4.51e-03   Descent step
Delta = 1.331824570e-01
Using OS-ROSCF Gradient 
  129   -2488.4382679499      4.50e-03   Descent step
Delta = 1.324645280e-01
Using OS-ROSCF Gradient 
  130   -2488.4383169680      4.49e-03   Descent step
Delta = 1.316610270e-01
Using OS-ROSCF Gradient 
  131   -2488.4383726346      4.47e-03   Descent step
Delta = 1.309567127e-01
Using OS-ROSCF Gradient 
  132   -2488.4384205158      4.46e-03   Descent step
Delta = 1.301777806e-01
Using OS-ROSCF Gradient 
  133   -2488.4384748482      4.45e-03   Descent step
Delta = 1.294864302e-01
Using OS-ROSCF Gradient 
  134   -2488.4385216446      4.44e-03   Descent step
Delta = 1.287309019e-01
Using OS-ROSCF Gradient 
  135   -2488.4385747027      4.42e-03   Descent step
Delta = 1.280519238e-01
Using OS-ROSCF Gradient 
  136   -2488.4386204629      4.41e-03   Descent step
Delta = 1.273187245e-01
Using OS-ROSCF Gradient 
  137   -2488.4386723021      4.40e-03   Descent step
Delta = 1.266515809e-01
Using OS-ROSCF Gradient 
  138   -2488.4387170711      4.39e-03   Descent step
Delta = 1.259397129e-01
Using OS-ROSCF Gradient 
  139   -2488.4387677431      4.38e-03   Descent step
Delta = 1.252839144e-01
Using OS-ROSCF Gradient 
  140   -2488.4388115630      4.36e-03   Descent step
Delta = 1.245924464e-01
Using OS-ROSCF Gradient 
  141   -2488.4388611175      4.35e-03   Descent step
Delta = 1.239475490e-01
Using OS-ROSCF Gradient 
  142   -2488.4389040276      4.34e-03   Descent step
Delta = 1.232756107e-01
Using OS-ROSCF Gradient 
  143   -2488.4389525098      4.33e-03   Descent step
Delta = 1.226412093e-01
Using OS-ROSCF Gradient 
  144   -2488.4389945466      4.32e-03   Descent step
Delta = 1.219879825e-01
Using OS-ROSCF Gradient 
  145   -2488.4390419996      4.31e-03   Descent step
Delta = 1.213637060e-01
Using OS-ROSCF Gradient 
  146   -2488.4390831979      4.30e-03   Descent step
Delta = 1.207284187e-01
Using OS-ROSCF Gradient 
  147   -2488.4391296634      4.28e-03   Descent step
Delta = 1.201139280e-01
Using OS-ROSCF Gradient 
  148   -2488.4391700556      4.27e-03   Descent step
Delta = 1.194958546e-01
Using OS-ROSCF Gradient 
  149   -2488.4392155715      4.26e-03   Descent step
Delta = 1.188908371e-01
Using OS-ROSCF Gradient 
  150   -2488.4392551880      4.25e-03   Descent step
Delta = 1.182892900e-01
Using OS-ROSCF Gradient 
  151   -2488.4392997901      4.24e-03   Descent step
Delta = 1.176934552e-01
Using OS-ROSCF Gradient 
  152   -2488.4393386601      4.23e-03   Descent step
Delta = 1.171077802e-01
Using OS-ROSCF Gradient 
  153   -2488.4393823853      4.22e-03   Descent step
Delta = 1.165208620e-01
Using OS-ROSCF Gradient 
  154   -2488.4394205362      4.21e-03   Descent step
Delta = 1.159504432e-01
Using OS-ROSCF Gradient 
  155   -2488.4394634162      4.20e-03   Descent step
Delta = 1.153721934e-01
Using OS-ROSCF Gradient 
  156   -2488.4395008743      4.19e-03   Descent step
Delta = 1.148164380e-01
Using OS-ROSCF Gradient 
  157   -2488.4395429417      4.18e-03   Descent step
Delta = 1.142466206e-01
Using OS-ROSCF Gradient 
  158   -2488.4395797310      4.17e-03   Descent step
Delta = 1.137049777e-01
Using OS-ROSCF Gradient 
  159   -2488.4396210146      4.16e-03   Descent step
Delta = 1.131433693e-01
Using OS-ROSCF Gradient 
  160   -2488.4396571592      4.15e-03   Descent step
Delta = 1.126153081e-01
Using OS-ROSCF Gradient 
  161   -2488.4396976881      4.14e-03   Descent step
Delta = 1.120617014e-01
Using OS-ROSCF Gradient 
  162   -2488.4397332104      4.13e-03   Descent step
Delta = 1.115467158e-01
Using OS-ROSCF Gradient 
  163   -2488.4397730114      4.12e-03   Descent step
Delta = 1.110009152e-01
Using OS-ROSCF Gradient 
  164   -2488.4398079328      4.11e-03   Descent step
Delta = 1.104985199e-01
Using OS-ROSCF Gradient 
  165   -2488.4398470332      4.10e-03   Descent step
Delta = 1.099603399e-01
Using OS-ROSCF Gradient 
  166   -2488.4398813744      4.09e-03   Descent step
Delta = 1.094700773e-01
Using OS-ROSCF Gradient 
  167   -2488.4399197984      4.08e-03   Descent step
Delta = 1.089393384e-01
Using OS-ROSCF Gradient 
  168   -2488.4399535782      4.07e-03   Descent step
Delta = 1.084607723e-01
Using OS-ROSCF Gradient 
  169   -2488.4399913482      4.06e-03   Descent step
Delta = 1.079373002e-01
Using OS-ROSCF Gradient 
  170   -2488.4400245856      4.05e-03   Descent step
Delta = 1.074700076e-01
Using OS-ROSCF Gradient 
  171   -2488.4400617291      4.04e-03   Descent step
Delta = 1.069536485e-01
Using OS-ROSCF Gradient 
  172   -2488.4400944436      4.03e-03   Descent step
Delta = 1.064972256e-01
Using OS-ROSCF Gradient 
  173   -2488.4401309775      4.02e-03   Descent step
Delta = 1.059878236e-01
Using OS-ROSCF Gradient 
  174   -2488.4401631844      4.01e-03   Descent step
Delta = 1.055418825e-01
Using OS-ROSCF Gradient 
  175   -2488.4401991328      4.01e-03   Descent step
Delta = 1.050392905e-01
Using OS-ROSCF Gradient 
  176   -2488.4402308499      4.00e-03   Descent step
Delta = 1.046034673e-01
Using OS-ROSCF Gradient 
  177   -2488.4402662312      3.99e-03   Descent step
Delta = 1.041075395e-01
Using OS-ROSCF Gradient 
  178   -2488.4402974731      3.98e-03   Descent step
Delta = 1.036814772e-01
Using OS-ROSCF Gradient 
  179   -2488.4403323073      3.97e-03   Descent step
Delta = 1.031920809e-01
Using OS-ROSCF Gradient 
  180   -2488.4403630900      3.96e-03   Descent step
Delta = 1.027754368e-01
Using OS-ROSCF Gradient 
  181   -2488.4403974000      3.95e-03   Descent step
Delta = 1.022924371e-01
Using OS-ROSCF Gradient 
  182   -2488.4404277394      3.94e-03   Descent step
Delta = 1.018848955e-01
Using OS-ROSCF Gradient 
  183   -2488.4404615387      3.94e-03   Descent step
Delta = 1.014081563e-01
Using OS-ROSCF Gradient 
  184   -2488.4404914473      3.93e-03   Descent step
Delta = 1.010094114e-01
Using OS-ROSCF Gradient 
  185   -2488.4405247528      3.92e-03   Descent step
Delta = 1.005388036e-01
Using OS-ROSCF Gradient 
  186   -2488.4405542436      3.91e-03   Descent step
Delta = 1.001485624e-01
Using OS-ROSCF Gradient 
  187   -2488.4405870702      3.90e-03   Descent step
Delta = 9.968395978e-02
Using OS-ROSCF Gradient 
  188   -2488.4406161567      3.89e-03   Descent step
Delta = 9.930193970e-02
Using OS-ROSCF Gradient 
  189   -2488.4406485213      3.89e-03   Descent step
Delta = 9.884322418e-02
Using OS-ROSCF Gradient 
  190   -2488.4406772163      3.88e-03   Descent step
Delta = 9.846915114e-02
Using OS-ROSCF Gradient 
  191   -2488.4407091343      3.87e-03   Descent step
Delta = 9.801620841e-02
Using OS-ROSCF Gradient 
  192   -2488.4407374496      3.86e-03   Descent step
Delta = 9.764981947e-02
Using OS-ROSCF Gradient 
  193   -2488.4407689354      3.85e-03   Descent step
Delta = 9.720253938e-02
Using OS-ROSCF Gradient 
  194   -2488.4407968831      3.84e-03   Descent step
Delta = 9.684358094e-02
Using OS-ROSCF Gradient 
  195   -2488.4408279508      3.84e-03   Descent step
Delta = 9.640185683e-02
Using OS-ROSCF Gradient 
  196   -2488.4408555415      3.83e-03   Descent step
Delta = 9.605008583e-02
Using OS-ROSCF Gradient 
  197   -2488.4408862041      3.82e-03   Descent step
Delta = 9.561381328e-02
Using OS-ROSCF Gradient 
  198   -2488.4409134483      3.81e-03   Descent step
Delta = 9.526899782e-02
Using OS-ROSCF Gradient 
  199   -2488.4409437185      3.81e-03   Descent step
Delta = 9.483807131e-02
Using OS-ROSCF Gradient 
  200   -2488.4409706271      3.80e-03   Descent step
Delta = 9.449999128e-02
Using OS-ROSCF Gradient 
  201   -2488.4410005180      3.79e-03   Descent step
Delta = 9.407430895e-02
Using OS-ROSCF Gradient 
  202   -2488.4410271013      3.78e-03   Descent step
Delta = 9.374275213e-02
Using OS-ROSCF Gradient 
  203   -2488.4410566249      3.77e-03   Descent step
Delta = 9.332221463e-02
Using OS-ROSCF Gradient 
  204   -2488.4410828922      3.77e-03   Descent step
Delta = 9.299697720e-02
Using OS-ROSCF Gradient 
  205   -2488.4411120593      3.76e-03   Descent step
Delta = 9.258148784e-02
Using OS-ROSCF Gradient 
  206   -2488.4411380199      3.75e-03   Descent step
Delta = 9.226237284e-02
Using OS-ROSCF Gradient 
  207   -2488.4411668410      3.74e-03   Descent step
Delta = 9.185183735e-02
Using OS-ROSCF Gradient 
  208   -2488.4411925032      3.74e-03   Descent step
Delta = 9.153865691e-02
Using OS-ROSCF Gradient 
  209   -2488.4412209887      3.73e-03   Descent step
Delta = 9.113298220e-02
Using OS-ROSCF Gradient 
  210   -2488.4412463608      3.72e-03   Descent step
Delta = 9.082555738e-02
Using OS-ROSCF Gradient 
  211   -2488.4412745210      3.72e-03   Descent step
Delta = 9.042465194e-02
Using OS-ROSCF Gradient 
  212   -2488.4412996119      3.71e-03   Descent step
Delta = 9.012281107e-02
Using OS-ROSCF Gradient 
  213   -2488.4413274558      3.70e-03   Descent step
Delta = 8.972658527e-02
Using OS-ROSCF Gradient 
  214   -2488.4413522732      3.69e-03   Descent step
Delta = 8.943016189e-02
Using OS-ROSCF Gradient 
  215   -2488.4413798092      3.69e-03   Descent step
Delta = 8.903852874e-02
Using OS-ROSCF Gradient 
  216   -2488.4414043597      3.68e-03   Descent step
Delta = 8.874736179e-02
Using OS-ROSCF Gradient 
  217   -2488.4414315970      3.67e-03   Descent step
Delta = 8.836023851e-02
Using OS-ROSCF Gradient 
  218   -2488.4414558892      3.66e-03   Descent step
Delta = 8.807417337e-02
Using OS-ROSCF Gradient 
  219   -2488.4414828389      3.66e-03   Descent step
Delta = 8.769147983e-02
Using OS-ROSCF Gradient 
  220   -2488.4415068814      3.65e-03   Descent step
Delta = 8.741036715e-02
Using OS-ROSCF Gradient 
  221   -2488.4415335514      3.65e-03   Descent step
Delta = 8.703202412e-02
Using OS-ROSCF Gradient 
  222   -2488.4415573507      3.64e-03   Descent step
Delta = 8.675572027e-02
Using OS-ROSCF Gradient 
  223   -2488.4415837471      3.63e-03   Descent step
Delta = 8.638164732e-02
Using OS-ROSCF Gradient 
  224   -2488.4416073080      3.62e-03   Descent step
Delta = 8.611001754e-02
Using OS-ROSCF Gradient 
  225   -2488.4416334366      3.62e-03   Descent step
Delta = 8.574013843e-02
Using OS-ROSCF Gradient 
  226   -2488.4416567653      3.61e-03   Descent step
Delta = 8.547305041e-02
Using OS-ROSCF Gradient 
  227   -2488.4416826357      3.60e-03   Descent step
Delta = 8.510729041e-02
Using OS-ROSCF Gradient 
  228   -2488.4417057397      3.60e-03   Descent step
Delta = 8.484461704e-02
Using OS-ROSCF Gradient 
  229   -2488.4417313591      3.59e-03   Descent step
Delta = 8.448290365e-02
Using OS-ROSCF Gradient 
  230   -2488.4417542443      3.58e-03   Descent step
Delta = 8.422452205e-02
Using OS-ROSCF Gradient 
  231   -2488.4417796192      3.58e-03   Descent step
Delta = 8.386678482e-02
Using OS-ROSCF Gradient 
  232   -2488.4418022884      3.57e-03   Descent step
Delta = 8.361257680e-02
Using OS-ROSCF Gradient 
  233   -2488.4418274233      3.57e-03   Descent step
Delta = 8.325874660e-02
Using OS-ROSCF Gradient 
  234   -2488.4418498841      3.56e-03   Descent step
Delta = 8.300859720e-02
Using OS-ROSCF Gradient 
  235   -2488.4418747863      3.55e-03   Descent step
Delta = 8.265860753e-02
Using OS-ROSCF Gradient 
  236   -2488.4418970434      3.54e-03   Descent step
Delta = 8.241240721e-02
Using OS-ROSCF Gradient 
  237   -2488.4419217188      3.54e-03   Descent step
Delta = 8.206619214e-02
Using OS-ROSCF Gradient 
  238   -2488.4419437771      3.53e-03   Descent step
Delta = 8.182383689e-02
Using OS-ROSCF Gradient 
  239   -2488.4419682311      3.53e-03   Descent step
Delta = 8.148132953e-02
Using OS-ROSCF Gradient 
  240   -2488.4419900958      3.52e-03   Descent step
Delta = 8.124271950e-02
Using OS-ROSCF Gradient 
  241   -2488.4420143340      3.51e-03   Descent step
Delta = 8.090385563e-02
Using OS-ROSCF Gradient 

 Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54:

 In ~ShlPairs:  s2Ints != 0.


 Please submit a crash report at q-chem.com/reporter

kyliu · August 29, 2022, 3:03pm

Hello junyi,

What version of Q-Chem you are using? And, could you show the $rem section of the first job?

Thanks

junyi · August 29, 2022, 3:38pm

Thanks for reply, I have use the Q-Chem 5.4 (devel) version, The first job including two part as fellowing:

Checking the input file for inconsistencies… …done.
User input: 1 of 2

User input:

$molecule
0 1
V 1.4742175699 0.0146030124 0.0027648813
Cl 2.2042109057 2.0415989630 0.0053454773
Cl 2.0211377686 -1.0679456264 -1.7805388256
Cl 2.0177581490 -1.0647791143 1.7890842308
N -0.1070633004 0.0772961109 0.0019981054
C -1.4907203283 0.0397485066 -0.0003658014
C -2.1980682907 1.2568772457 0.0016959433
C -3.5879097986 1.1870031842 0.0023906128
C -4.2400367517 -0.0415862807 0.0005323548
C -3.5156552832 -1.2298301763 -0.0019312265
C -2.1246507250 -1.2183706929 -0.0021598427
C -1.4653577734 2.5690125132 0.0031302823
C -1.3182099327 -2.4877761738 -0.0039326263
H -4.1623630389 2.1087505157 0.0040243862
H -5.3254093356 -0.0741419656 0.0010319819
H -4.0358535592 -2.1831776227 -0.0034528084
H -2.1669781398 3.4052384299 -0.0000876765
H -0.8223170178 2.6626996237 0.8837983894
H -0.8169547772 2.6613476531 -0.8736515466
H -0.6730248174 -2.5445369092 -0.8859871450
H -0.6723167072 -2.5465945902 0.8774743795
H -1.9729109921 -3.3612851219 -0.0046397591
$end

$rem
exchange wb97x-D3
basis def2-SVP
ECP def2-ecp
symmetry false
MAX_SCF_CYCLES 500
sym_ignore true
!rel_x2c 1
!rel_x2c_fd_displacement 100
$end

Total job time: 23.79s(wall), 388.62s(cpu)
Wed Aug 10 22:28:01 2022

    *************************************************************
    *                                                           *
    *  Thank you very much for using Q-Chem.  Have a nice day.  *
    *                                                           *
    *************************************************************

User input: 2 of 2

User input:

$molecule
1 2
read
$end

$rem
mem_total 14000
mem_static 6000
method wb97x-D3
basis def2-SVP
ECP def2-ecp
scf_algorithm sgm
MAX_SCF_CYCLES 5000
symmetry false
sym_ignore true
scf_guess read
roscf true
!rel_x2c 1 ! Do X2C relativistic one-electron Hamiltonian
!rel_x2c_fd_displacement 100 ! Controls the finite difference step for W (default = 100 * 1e-6 = 1e-4)
$end

$reorder_mo ! push the 1s orbital to the frontier. For HCl we have 18 electrons, so 9 orbitals. Pushing 1 (1s) to the frontier (9) is done thus.
2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 1
2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 1
$end

Adding empirical dispersion correction

Doing -D3(0) with
s6 = 1.00000
s8 = 1.00000
rs6 = 1.28100
rs8 = 1.09400
-D3 energy without 3body term = -0.0119876589 hartrees

         Standard Nuclear Orientation (Angstroms)
I     Atom           X                Y                Z

1      V       1.4742175699     0.0146030124     0.0027648813
2      Cl      2.2042109057     2.0415989630     0.0053454773
3      Cl      2.0211377686    -1.0679456264    -1.7805388256
4      Cl      2.0177581490    -1.0647791143     1.7890842308
5      N      -0.1070633004     0.0772961109     0.0019981054
6      C      -1.4907203283     0.0397485066    -0.0003658014
7      C      -2.1980682907     1.2568772457     0.0016959433
8      C      -3.5879097986     1.1870031842     0.0023906128
9      C      -4.2400367517    -0.0415862807     0.0005323548

10 C -3.5156552832 -1.2298301763 -0.0019312265
11 C -2.1246507250 -1.2183706929 -0.0021598427
12 C -1.4653577734 2.5690125132 0.0031302823
13 C -1.3182099327 -2.4877761738 -0.0039326263
14 H -4.1623630389 2.1087505157 0.0040243862
15 H -5.3254093356 -0.0741419656 0.0010319819
16 H -4.0358535592 -2.1831776227 -0.0034528084
17 H -2.1669781398 3.4052384299 -0.0000876765
18 H -0.8223170178 2.6626996237 0.8837983894
19 H -0.8169547772 2.6613476531 -0.8736515466
20 H -0.6730248174 -2.5445369092 -0.8859871450
21 H -0.6723167072 -2.5465945902 0.8774743795
22 H -1.9729109921 -3.3612851219 -0.0046397591

Nuclear Repulsion Energy = 1406.66632901 hartrees
There are 69 alpha and 68 beta electrons
Requested basis set is def2-SVP
There are 116 shells and 256 basis functions

Total QAlloc Memory Limit 14000 MB
Mega-Array Size 5866 MB
MEM_STATIC part 6000 MB

A cutoff of 1.0D-09 yielded 5054 shell pairs
There are 23752 function pairs ( 26906 Cartesian)
Smallest overlap matrix eigenvalue = 2.11E-04

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

Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000107 hartrees
Guess MOs from SCF MO coefficient file

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: 0.1957 Hartree-Fock + 1.0000 wB97X-D3 + LR-HF
Correlation: 1.0000 wB97X-D3
Using SG-2 standard quadrature grid
Dispersion: Grimme D3
User-specified MO reordering:
MO order:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 0 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255
Orthonormalizing orbitals
using 48 threads for integral computing

OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh

A restricted open-shell SCF calculation will be
performed using SGM

Cycle Energy RMS Gradient

Delta = 20.431012655
Maximum angular momentum = 3
Using analytic Delta gradient
1 -2487.4069646007 5.61e-02 Descent step
Delta = 1.046460109e+01
Maximum angular momentum = 3
Using analytic Delta gradient
2 -2487.8164559506 4.02e-02 Descent step
Delta = 4.503617699e+00
Maximum angular momentum = 3
Using analytic Delta gradient
3 -2488.0168614031 2.64e-02 Descent step
Delta = 1.774607599e+01
Maximum angular momentum = 3
Using analytic Delta gradient
4 -2487.4328253848 5.23e-02 Line search: overstep
Delta = 3.714639906e+00
Maximum angular momentum = 3
Using analytic Delta gradient
5 -2488.0561068573 2.39e-02 Descent step
Delta = 3.243900361e+00
Maximum angular momentum = 3
Using analytic Delta gradient
6 -2488.0177131447 2.24e-02 Descent step
Delta = 1.601107535e+01
Maximum angular momentum = 3
Using analytic Delta gradient
7 -2487.5193192754 4.97e-02 Line search: overstep
Delta = 1.891051271e+00
Maximum angular momentum = 3
Using analytic Delta gradient
8 -2488.0820048524 1.71e-02 Descent step
Delta = 2.074073019e+00
Maximum angular momentum = 3
Using analytic Delta gradient
9 -2488.0435618248 1.79e-02 Line search: overstep
Delta = 1.309129735e+00
Maximum angular momentum = 3
Using analytic Delta gradient
10 -2488.1035114498 1.42e-02 Descent step
Delta = 5.362731422e+00
Maximum angular momentum = 3
Using analytic Delta gradient
11 -2487.8891097366 2.88e-02 Line search: overstep
Delta = 1.160772495e+00
Maximum angular momentum = 3
Using analytic Delta gradient
12 -2488.1057057494 1.34e-02 Descent step
Delta = 5.831221394e+00
Maximum angular momentum = 3
Using analytic Delta gradient
13 -2487.9045351832 3.00e-02 Line search: overstep
Delta = 1.048757728e+00
Maximum angular momentum = 3
Using analytic Delta gradient
14 -2488.1094052022 1.27e-02 Descent step
Delta = 2.259612667e+00
Maximum angular momentum = 3
Using analytic Delta gradient
15 -2488.0340913342 1.87e-02 Line search: overstep
Delta = 9.336617504e-01
Maximum angular momentum = 3
Using analytic Delta gradient
16 -2488.1091154319 1.20e-02 Descent step
Delta = 4.648603083e+00
Maximum angular momentum = 3
Using analytic Delta gradient
17 -2487.9553522310 2.68e-02 Line search: overstep
Delta = 8.307504371e-01
Maximum angular momentum = 3
Using analytic Delta gradient
18 -2488.1131015882 1.13e-02 Descent step
Delta = 9.615883772e-01
Maximum angular momentum = 3
Using analytic Delta gradient
19 -2488.0919929657 1.22e-02 Line search: overstep
Delta = 6.935543145e-01
Maximum angular momentum = 3
Using analytic Delta gradient
20 -2488.1121587762 1.03e-02 Descent step
Delta = 3.305576839e+00
Maximum angular momentum = 3
Using analytic Delta gradient
21 -2488.0071267560 2.26e-02 Line search: overstep
Delta = 5.797003989e-01
Maximum angular momentum = 3
Using analytic Delta gradient
22 -2488.1173458253 9.45e-03 Descent step
Delta = 3.490366573e-01
Maximum angular momentum = 3
Using analytic Delta gradient
23 -2488.1179954873 7.34e-03 Descent step
Delta = 2.626833427e+00
Maximum angular momentum = 3
Using analytic Delta gradient
24 -2488.0295511787 2.01e-02 Line search: overstep
Delta = 2.410986459e-01
Maximum angular momentum = 3
Using analytic Delta gradient
25 -2488.1236677549 6.10e-03 Descent step
Delta = 8.203651528e-02
Maximum angular momentum = 3
Using analytic Delta gradient
26 -2488.1279117732 3.56e-03 Normal BFGS step
Delta = 1.270161098e-02
Maximum angular momentum = 3
Using analytic Delta gradient
27 -2488.1322362709 1.40e-03 Normal BFGS step
Delta = 1.130222626e-02
Maximum angular momentum = 3
Using analytic Delta gradient
28 -2488.1344084280 1.32e-03 Normal BFGS step
Delta = 6.959452976e-03
Maximum angular momentum = 3
Using analytic Delta gradient
29 -2488.1355872025 1.04e-03 Normal BFGS step
Delta = 1.073950648e-02
Maximum angular momentum = 3
Using analytic Delta gradient
30 -2488.1369475908 1.29e-03 Line search: overstep
Delta = 5.031705411e-03
Maximum angular momentum = 3
Using analytic Delta gradient
31 -2488.1363074091 8.81e-04 Normal BFGS step
Delta = 4.019765056e-03
Maximum angular momentum = 3
Using analytic Delta gradient
32 -2488.1375515876 7.87e-04 Normal BFGS step
Delta = 3.110266273e-03
Maximum angular momentum = 3
Using analytic Delta gradient
33 -2488.1387834213 6.93e-04 Normal BFGS step
Delta = 2.223529159e-03
Maximum angular momentum = 3
Using analytic Delta gradient
34 -2488.1397316656 5.86e-04 Normal BFGS step
Delta = 2.700937512e-03
Maximum angular momentum = 3
Using analytic Delta gradient
35 -2488.1399984728 6.45e-04 Line search: overstep
Delta = 1.670018563e-03
Maximum angular momentum = 3
Using analytic Delta gradient
36 -2488.1398986148 5.07e-04 Normal BFGS step
Delta = 2.426468739e-03
Maximum angular momentum = 3
Using analytic Delta gradient
37 -2488.1398842281 6.12e-04 Line search: overstep
Delta = 1.292060551e-03
Maximum angular momentum = 3
Using analytic Delta gradient
38 -2488.1399418468 4.46e-04 Normal BFGS step
Delta = 2.505147685e-03
Maximum angular momentum = 3
Using analytic Delta gradient
39 -2488.1402082006 6.22e-04 Line search: overstep
Delta = 1.151898848e-03
Maximum angular momentum = 3
Using analytic Delta gradient
40 -2488.1400374919 4.21e-04 Normal BFGS step
Delta = 1.034818252e-03
Maximum angular momentum = 3
Using analytic Delta gradient
41 -2488.1404223168 3.99e-04 Normal BFGS step
Delta = 7.270791131e-04
Maximum angular momentum = 3
Using analytic Delta gradient
42 -2488.1409382366 3.35e-04 Normal BFGS step
Delta = 1.624237927e-03
Maximum angular momentum = 3
Using analytic Delta gradient
43 -2488.1414686313 5.00e-04 Line search: overstep
Delta = 6.269187372e-04
Maximum angular momentum = 3
Using analytic Delta gradient
44 -2488.1411251768 3.11e-04 Normal BFGS step
Delta = 4.904138394e-04
Maximum angular momentum = 3
Using analytic Delta gradient
45 -2488.1415592180 2.75e-04 Normal BFGS step
Delta = 3.270337932e-04
Maximum angular momentum = 3
Using analytic Delta gradient
46 -2488.1417424527 2.25e-04 Normal BFGS step
Delta = 2.523224633e-04
Maximum angular momentum = 3
Using analytic Delta gradient
47 -2488.1417965260 1.97e-04 Normal BFGS step
Delta = 3.016585077e-04
Maximum angular momentum = 3
Using analytic Delta gradient
48 -2488.1418547103 2.16e-04 Line search: overstep
Delta = 2.157912597e-04
Maximum angular momentum = 3
Using analytic Delta gradient
49 -2488.1418262843 1.82e-04 Normal BFGS step
Delta = 3.785248150e-03
Maximum angular momentum = 3
Using analytic Delta gradient
50 -2488.1418501051 7.64e-04 Line search: overstep
Delta = 2.116788949e-04
Maximum angular momentum = 3
Using analytic Delta gradient
51 -2488.1418513655 1.81e-04 Normal BFGS step
Delta = 2.477945865e-04
Maximum angular momentum = 3
Using analytic Delta gradient
52 -2488.1419785501 1.95e-04 Line search: overstep
Delta = 1.750813537e-04
Maximum angular momentum = 3
Using analytic Delta gradient
53 -2488.1419126116 1.64e-04 Normal BFGS step
Delta = 3.583615703e-04
Maximum angular momentum = 3
Using analytic Delta gradient
54 -2488.1420551380 2.35e-04 Line search: overstep
Delta = 1.415503716e-04
Maximum angular momentum = 3
Using analytic Delta gradient
55 -2488.1419669324 1.48e-04 Normal BFGS step
Delta = 1.091856971e-04
Maximum angular momentum = 3
Using analytic Delta gradient
56 -2488.1420529308 1.30e-04 Normal BFGS step
Delta = 9.705429451e-05
Maximum angular momentum = 3
Using analytic Delta gradient
57 -2488.1421145168 1.22e-04 Normal BFGS step
Delta = 1.467131013e-04
Maximum angular momentum = 3
Using analytic Delta gradient
58 -2488.1421578739 1.50e-04 Line search: overstep
Delta = 7.921049562e-05
Maximum angular momentum = 3
Using analytic Delta gradient
59 -2488.1421327018 1.11e-04 Normal BFGS step
Delta = 8.142278104e-05
Maximum angular momentum = 3
Using analytic Delta gradient
60 -2488.1421563286 1.12e-04 Line search: overstep
Delta = 5.981759137e-05
Maximum angular momentum = 3
Using analytic Delta gradient
61 -2488.1421472022 9.60e-05 Normal BFGS step
Delta = 5.099925648e-05
Maximum angular momentum = 3
Using analytic Delta gradient
62 -2488.1421656676 8.87e-05 Normal BFGS step
Delta = 4.618402547e-05
Maximum angular momentum = 3
Using analytic Delta gradient
63 -2488.1421942688 8.44e-05 Normal BFGS step
Delta = 2.891822495e-05
Maximum angular momentum = 3
Using analytic Delta gradient
64 -2488.1422182067 6.68e-05 Normal BFGS step
Delta = 1.024697232e-04
Maximum angular momentum = 3
Using analytic Delta gradient
65 -2488.1422282833 1.26e-04 Line search: overstep
Delta = 2.210031624e-05
Maximum angular momentum = 3
Using analytic Delta gradient
66 -2488.1422227317 5.84e-05 Normal BFGS step
Delta = 2.571726437e-05
Maximum angular momentum = 3
Using analytic Delta gradient
67 -2488.1422326689 6.30e-05 Line search: overstep
Delta = 1.564172642e-05
Maximum angular momentum = 3
Using analytic Delta gradient
68 -2488.1422283383 4.91e-05 Normal BFGS step
Delta = 1.365413070e-05
Maximum angular momentum = 3
Using analytic Delta gradient
69 -2488.1422370158 4.59e-05 Normal BFGS step
Delta = 1.181690794e-05
Maximum angular momentum = 3
Using analytic Delta gradient
70 -2488.1422436056 4.27e-05 Normal BFGS step
Delta = 1.289270425e-05
Maximum angular momentum = 3
Using analytic Delta gradient
71 -2488.1422440443 4.46e-05 Normal BFGS step
Delta = 1.394503422e-05
Maximum angular momentum = 3
Using analytic Delta gradient
72 -2488.1422443723 4.64e-05 Normal BFGS step
Delta = 2.926604828e-05
Maximum angular momentum = 3
Using analytic Delta gradient
73 -2488.1422430275 6.72e-05 Line search: overstep
Delta = 6.749683870e-06
Maximum angular momentum = 3
Using analytic Delta gradient
74 -2488.1422448316 3.23e-05 Normal BFGS step
Delta = 7.873627307e-06
Maximum angular momentum = 3
Using analytic Delta gradient
75 -2488.1422459099 3.48e-05 Line search: overstep
Delta = 2.529374030e-06
Maximum angular momentum = 3
Using analytic Delta gradient
76 -2488.1422458956 1.97e-05 Normal BFGS step
Delta = 1.385684352e-05
Maximum angular momentum = 3
Using analytic Delta gradient
77 -2488.1422453947 4.62e-05 Line search: overstep
Delta = 2.197988477e-06
Maximum angular momentum = 3
Using analytic Delta gradient
78 -2488.1422460609 1.84e-05 Normal BFGS step
Delta = 7.424497897e-05
Maximum angular momentum = 3
Using analytic Delta gradient
79 -2488.1422417733 1.07e-04 Line search: overstep
Delta = 2.097202749e-06
Maximum angular momentum = 3
Using analytic Delta gradient
80 -2488.1422462254 1.80e-05 Normal BFGS step
Delta = 1.530078141e-06
Maximum angular momentum = 3
Using analytic Delta gradient
81 -2488.1422467686 1.54e-05 Normal BFGS step
Delta = 1.820461730e-06
Maximum angular momentum = 3
Using analytic Delta gradient
82 -2488.1422473452 1.68e-05 Line search: overstep
Delta = 1.261062717e-06
Maximum angular momentum = 3
Using analytic Delta gradient
83 -2488.1422470612 1.39e-05 Normal BFGS step
Delta = 9.325568218e-07
Maximum angular momentum = 3
Using analytic Delta gradient
84 -2488.1422476160 1.20e-05 Normal BFGS step
Delta = 8.907862614e-07
Maximum angular momentum = 3
Using analytic Delta gradient
85 -2488.1422482025 1.17e-05 Normal BFGS step
Delta = 1.447371587e-06
Maximum angular momentum = 3
Using analytic Delta gradient
86 -2488.1422483644 1.49e-05 Line search: overstep
Delta = 5.174666793e-07
Maximum angular momentum = 3
Using analytic Delta gradient
87 -2488.1422484126 8.93e-06 Convergence criterion met
The disked orbital energies are calculated using alpha and beta Focks

SCF time: CPU 47412.77s wall 2537.00s
<S^2> = 0.750000000
SCF energy in the final basis set = -2488.1422484126
Total energy in the final basis set = -2488.1422484126

                Orbital Energies (a.u.)

Alpha MOs
– Occupied –
********-101.7597-101.7596 -25.2376 -22.2118 -22.2003 -22.1972 -14.7352
-10.5412 -10.5079 -10.5076 -10.4921 -10.4687 -10.4685 -10.4474 -10.4467
-9.7428 -9.7400 -9.7400 -7.5004 -7.4976 -7.4975 -7.4957 -7.4935
-7.4934 -7.4933 -7.4905 -7.4904 -3.2543 -2.2729 -2.2632 -2.2518
-1.2320 -1.1401 -1.0823 -1.0810 -1.0740 -1.0723 -1.0302 -0.9680
-0.9623 -0.8751 -0.8707 -0.8045 -0.7763 -0.7476 -0.7373 -0.6938
-0.6827 -0.6754 -0.6732 -0.6730 -0.6640 -0.6445 -0.6443 -0.6366
-0.6331 -0.6235 -0.6205 -0.6164 -0.6018 -0.5953 -0.5935 -0.5672
-0.5571 -0.5543 -0.5150 -0.5076-209.6243
– Virtual –
-0.2832 -0.2780 -0.2448 -0.2333 -0.2083 -0.1027 -0.0898 -0.0450
0.0160 0.0360 0.0503 0.0556 0.0616 0.0812 0.0843 0.0976
0.0995 0.1097 0.1160 0.1317 0.1427 0.1579 0.1646 0.1703
0.1990 0.2208 0.2314 0.2470 0.2606 0.2787 0.3141 0.3362
0.3636 0.3693 0.3752 0.3857 0.3933 0.4205 0.4231 0.4357
0.4441 0.4580 0.4748 0.4789 0.4937 0.4941 0.5326 0.5390
0.5434 0.5535 0.5566 0.5664 0.5757 0.5814 0.5825 0.5930
0.5997 0.6120 0.6201 0.6265 0.6388 0.6426 0.6465 0.6568
0.6620 0.6684 0.6744 0.6759 0.6807 0.6967 0.7052 0.7117
0.7144 0.7179 0.7217 0.7282 0.7302 0.7346 0.7359 0.7516
0.7681 0.7780 0.7993 0.8018 0.8530 0.8703 0.8780 0.8822
0.9108 0.9247 0.9259 0.9636 0.9933 0.9980 1.0165 1.0433
1.0702 1.0704 1.0795 1.0919 1.0958 1.0963 1.1418 1.1636
1.2007 1.2117 1.2378 1.2471 1.2731 1.2908 1.3235 1.3730
1.4291 1.4362 1.4416 1.4664 1.4860 1.4878 1.4916 1.5052
1.5988 1.6216 1.6344 1.6413 1.6510 1.6864 1.6926 1.7389
1.7398 1.7425 1.7584 1.7648 1.7757 1.7934 1.8253 1.8338
1.8417 1.8928 1.9100 1.9532 1.9808 1.9878 1.9926 2.0006
2.0090 2.0385 2.0419 2.0787 2.0987 2.1415 2.1728 2.1744
2.1772 2.1831 2.2216 2.2261 2.2333 2.2802 2.2810 2.3346
2.3594 2.3675 2.3850 2.4025 2.4131 2.4701 2.4872 2.5281
2.5446 2.5701 2.5767 2.6773 2.6821 2.7055 2.7709 2.8137
2.8316 2.8921 2.8962 2.9059 2.9068 2.9375 2.9643 3.0306
3.1476 3.2268 3.5167

Beta MOs
– Occupied –
-101.7597-101.7596 -24.9911 -22.0621 -22.0507 -22.0470 -14.7352
-10.5412 -10.5079 -10.5076 -10.4921 -10.4687 -10.4685 -10.4474 -10.4467
-9.7428 -9.7400 -9.7400 -7.5004 -7.4976 -7.4975 -7.4957 -7.4935
-7.4934 -7.4933 -7.4905 -7.4904 -3.2275 -2.2581 -2.2485 -2.2372
-1.2319 -1.1400 -1.0822 -1.0810 -1.0739 -1.0722 -1.0301 -0.9679
-0.9623 -0.8749 -0.8707 -0.8042 -0.7763 -0.7475 -0.7373 -0.6938
-0.6826 -0.6753 -0.6732 -0.6730 -0.6640 -0.6443 -0.6442 -0.6363
-0.6330 -0.6235 -0.6204 -0.6164 -0.6017 -0.5951 -0.5934 -0.5672
-0.5571 -0.5543 -0.5149 -0.5076
– Virtual –
-0.2831 -0.2779 -0.2448 -0.2332 -0.2079 -0.1027 -0.0897
-0.0450 0.0160 0.0360 0.0503 0.0556 0.0616 0.0814 0.0843
0.0977 0.0997 0.1097 0.1171 0.1319 0.1432 0.1580 0.1651
0.1704 0.1990 0.2208 0.2314 0.2470 0.2606 0.2787 0.3142
0.3363 0.3636 0.3694 0.3752 0.3857 0.3935 0.4205 0.4231
0.4358 0.4442 0.4580 0.4748 0.4789 0.4937 0.4941 0.5326
0.5391 0.5435 0.5535 0.5567 0.5665 0.5757 0.5814 0.5826
0.5930 0.5997 0.6120 0.6202 0.6265 0.6389 0.6426 0.6465
0.6568 0.6620 0.6684 0.6744 0.6759 0.6808 0.6967 0.7052
0.7117 0.7144 0.7179 0.7217 0.7282 0.7302 0.7347 0.7360
0.7517 0.7682 0.7780 0.7993 0.8018 0.8536 0.8704 0.8780
0.8825 0.9108 0.9248 0.9259 0.9637 0.9934 0.9981 1.0166
1.0433 1.0702 1.0704 1.0795 1.0919 1.0958 1.0963 1.1418
1.1636 1.2010 1.2117 1.2378 1.2474 1.2731 1.2908 1.3236
1.3731 1.4291 1.4362 1.4416 1.4664 1.4861 1.4878 1.4916
1.5052 1.5988 1.6216 1.6344 1.6413 1.6510 1.6864 1.6926
1.7389 1.7398 1.7425 1.7585 1.7648 1.7757 1.7934 1.8253
1.8338 1.8417 1.8928 1.9100 1.9532 1.9808 1.9878 1.9926
2.0006 2.0090 2.0385 2.0419 2.0787 2.0987 2.1415 2.1728
2.1744 2.1772 2.1831 2.2216 2.2261 2.2333 2.2802 2.2810
2.3346 2.3594 2.3675 2.3850 2.4026 2.4131 2.4701 2.4872
2.5281 2.5446 2.5701 2.5767 2.6773 2.6821 2.7055 2.7709
2.8137 2.8316 2.8921 2.8962 2.9059 2.9068 2.9375 2.9643
3.0306 3.1477 3.2268 3.5167

      Ground-State Mulliken Net Atomic Charges

 Atom                 Charge (a.u.)    Spin (a.u.)

  1 V                     0.496210       1.000000
  2 Cl                   -0.035613       0.000001
  3 Cl                   -0.038981       0.000001
  4 Cl                   -0.038874       0.000001
  5 N                    -0.076563      -0.000002
  6 C                     0.018262      -0.000000
  7 C                    -0.066026       0.000000
  8 C                    -0.058410       0.000000
  9 C                     0.100045      -0.000000
 10 C                    -0.059332       0.000000
 11 C                    -0.068135      -0.000000
 12 C                     0.052841      -0.000000
 13 C                     0.055837       0.000000
 14 H                     0.067265      -0.000000
 15 H                     0.089386       0.000000
 16 H                     0.067319      -0.000000
 17 H                     0.078322       0.000000
 18 H                     0.086607       0.000000
 19 H                     0.086118       0.000000
 20 H                     0.082926      -0.000000
 21 H                     0.082838      -0.000000
 22 H                     0.077959       0.000000

Sum of atomic charges = 1.000000
Sum of spin charges = 1.000000

                Cartesian Multipole Moments

Charge (ESU x 10^10)
             4.8032
Dipole Moment (Debye)
     X      -7.0409      Y       0.1778      Z       0.0030
   Tot       7.0431
Quadrupole Moments (Debye-Ang)
    XX     -61.2198     XY       0.0343     YY     -84.1120
    XZ       0.0027     YZ       0.0292     ZZ    -102.3143
Octopole Moments (Debye-Ang^2)
   XXX    -100.2312    XXY       1.3880    XYY     -14.0301
   YYY       4.2110    XXZ      -0.1841    XYZ      -0.0528
   YYZ      -0.2111    XZZ      30.3616    YZZ      -2.7888
   ZZZ      -0.6034
Hexadecapole Moments (Debye-Ang^3)
  XXXX   -2478.1495   XXXY       6.7774   XXYY    -648.1173
  XYYY       9.9181   YYYY   -1221.3371   XXXZ      -1.1035
  XXYZ      -0.0476   XYYZ      -0.2694   YYYZ      -0.6348
  XXZZ    -657.3171   XYZZ      -9.4651   YYZZ    -318.5914
  XZZZ      -0.8909   YZZZ      -0.8608   ZZZZ    -558.2354

Total job time: 2537.44s(wall), 47416.08s(cpu)
Wed Aug 10 23:10:19 2022

    *************************************************************
    *                                                           *
    *  Thank you very much for using Q-Chem.  Have a nice day.  *
    *                                                           *
    *************************************************************

kyliu · August 29, 2022, 6:07pm

The job run without any issues using 5.4.2. Could you try upgrading Q-Chem to 5.4.2 or post the complete input file with the s2Ints error?

Thanks.

junyi · August 29, 2022, 6:31pm

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WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, T. Neudecker,
C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Yihan Shao,
L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom,
A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski,
K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji,
P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov
Additional authors since Version 5.4.0:
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G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng,
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Please cite Q-Chem as follows:
“Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package”
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Q-Chem 5.4.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Host: d-6-8-40

It seems I use the version 5.4.2, and the complete input as following:

$molecule
0 1
V 1.4742175699 0.0146030124 0.0027648813
Cl 2.2042109057 2.0415989630 0.0053454773
Cl 2.0211377686 -1.0679456264 -1.7805388256
Cl 2.0177581490 -1.0647791143 1.7890842308
N -0.1070633004 0.0772961109 0.0019981054
C -1.4907203283 0.0397485066 -0.0003658014
C -2.1980682907 1.2568772457 0.0016959433
C -3.5879097986 1.1870031842 0.0023906128
C -4.2400367517 -0.0415862807 0.0005323548
C -3.5156552832 -1.2298301763 -0.0019312265
C -2.1246507250 -1.2183706929 -0.0021598427
C -1.4653577734 2.5690125132 0.0031302823
C -1.3182099327 -2.4877761738 -0.0039326263
H -4.1623630389 2.1087505157 0.0040243862
H -5.3254093356 -0.0741419656 0.0010319819
H -4.0358535592 -2.1831776227 -0.0034528084
H -2.1669781398 3.4052384299 -0.0000876765
H -0.8223170178 2.6626996237 0.8837983894
H -0.8169547772 2.6613476531 -0.8736515466
H -0.6730248174 -2.5445369092 -0.8859871450
H -0.6723167072 -2.5465945902 0.8774743795
H -1.9729109921 -3.3612851219 -0.0046397591
$end

$rem
exchange wb97x-D3
basis def2-SVP
ECP def2-ecp
symmetry false
MAX_SCF_CYCLES 500
sym_ignore true
!rel_x2c 1
!rel_x2c_fd_displacement 100
$end

@@@@@@@@@@@

$molecule
1 2
read
$end

$rem
mem_total 16000
mem_static 8000
method wb97x-D3
basis def2-SVP
ECP def2-ecp
scf_algorithm sgm
MAX_SCF_CYCLES 5000
symmetry false
sym_ignore true
scf_guess read
roscf true
!rel_x2c 1 ! Do X2C relativistic one-electron Hamiltonian
!rel_x2c_fd_displacement 100 ! Controls the finite difference step for W (default = 100 * 1e-6 = 1e-4)
$end

$reorder_mo ! push the 1s orbital to the frontier. For HCl we have 18 electrons, so 9 orbitals. Pushing 1 (1s) to the frontier (9) is done thus.
2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 1
2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 1
$end

@@@@@@@@@@@

$molecule
0 1
read
$end

$rem
mem_total 16000
mem_static 8000
method wb97x-D3
basis def2-SVP
ECP def2-ecp
scf_algorithm sgm
symmetry false
sym_ignore true
scf_guess read
os_roscf true ! Turns ROKS on
scf_convergence 5
max_scf_cycles 5000
!rel_x2c 1 ! Do X2C relativistic one-electron Hamiltonian
!rel_x2c_fd_displacement 100 ! Controls the finite difference step for W (default = 100 * 1e-6 = 1e-4)
$end

Thanks

jherbert · August 31, 2022, 3:02am

I ran this with the latest trunk and it doesn’t crash although the second job timed out after a very large number of cycles, without having converged. The error message that you get is an old, cryptic warning that is some kind of memory corruption but it’s not clear to me what the precise issue is. One suggestion is to set PURECART=2222 (in both jobs), which tells Q-Chem to use Cartesian Gaussians whereas it appears that the default for def2-SVP is to use spherical Gaussians. This is a wild guess that will sidestep a common programming error related to mis-dimensioning arrays.

junyi · September 1, 2022, 1:37am

Hello Prof. Herbert, thank you very much for reply. I am trying the PURECART=2222, the SCF calculation seems difficult to converge. The RMS gradient drops very slowly, over 1800 cycles just reach to 10^-5. I will keep you updated if I get the final result.

jherbert · September 1, 2022, 10:55am

Actually it does that for me (with Q-Chem 6.0.1) even without setting PURECART: 1950 cycles and not yet converged when it timed out. It maybe just a nasty convergence problem for ROKS, and the error that you were seeing initial might have been a memory corruption due to large number of cycles but which has now been fixed. I didn’t get any error, it just didn’t converge.

kyliu · September 1, 2022, 5:42pm

You can add THRESH = 14 in $rem to make the second job converged within 100 cycles. However, the problem is the third job: it becomes non-variational after reading the guess from the second job.

The error of s2Ints != 0 in Q-Chem calculation

Checking the input file for inconsistencies… …done. User input: 1 of 2

User input:

User input: 2 of 2

User input:

Adding empirical dispersion correction

Doing -D3(0) with s6 = 1.00000 s8 = 1.00000 rs6 = 1.28100 rs8 = 1.09400 -D3 energy without 3body term = -0.0119876589 hartrees

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

OpenMP Integral computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh

A restricted open-shell SCF calculation will be performed using SGM

Cycle Energy RMS Gradient

Checking the input file for inconsistencies… …done.
User input: 1 of 2

Doing -D3(0) with
s6 = 1.00000
s8 = 1.00000
rs6 = 1.28100
rs8 = 1.09400
-D3 energy without 3body term = -0.0119876589 hartrees

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

OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh

A restricted open-shell SCF calculation will be
performed using SGM