SSinAO exceeds the full AO span, which should be impossible

Questions
#1

Hi
I am facing “fatal error” issue
Here is my input:
$molecule
0 1

0 1
N -0.84574200 -0.72809600 -1.06443100
C -0.09995800 0.35866900 -0.88710200
C 0.58647400 1.04868200 -1.88419100
C 0.51225500 0.54449700 -3.18001000
C -0.26791800 -0.60820700 -3.39786500
C -0.94977000 -1.19044200 -2.31100900
H 1.06259400 1.00484000 -4.00502100
H -1.58109100 -2.07203700 -2.43525900
N -0.20049000 0.39926100 1.56135500
C 0.19846400 0.92444300 0.40696200
C 1.05866600 2.01204100 0.24814300
C 1.55410100 2.60573400 1.39990900
C 1.16048400 2.07135600 2.64596400
C 0.26756100 0.98081900 2.67349600
H 2.26411900 3.43635300 1.35348700
H -0.06874400 0.53200000 3.61249700
C 1.33847800 2.22848900 -1.24733900
C 0.84835800 3.58031600 -1.75324600
C -0.43672800 4.09612400 -1.68803600
C -0.68690500 5.39317400 -2.17889400
C 0.38107500 6.12517700 -2.74253500
C 1.67684800 5.60353100 -2.81271700
C 1.91470200 4.32018500 -2.30468100
H -1.24649900 3.50744400 -1.24774500
H 0.18327700 7.13102200 -3.12250700
H 2.49040700 6.19163000 -3.24505800
C 2.82605600 2.29735500 -1.55956800
C 3.80720100 1.37088300 -1.23739900
C 5.15643700 1.66177000 -1.52511200
C 5.46746900 2.87973900 -2.16873100
C 4.47911700 3.81138600 -2.50145500
C 3.14698500 3.52509500 -2.17726200
H 3.54132700 0.43492200 -0.73931400
H 6.51472200 3.10258100 -2.38976700
H 4.74497100 4.75616300 -2.98246500
B 6.27306700 0.70123900 -1.02803200
O 6.01526800 -0.46819000 -0.35248200
O 7.61216900 0.96091500 -1.14428500
C 7.25671700 -0.89010300 0.26956900
C 8.33240300 -0.20033500 -0.65741300
C 7.31617600 -2.41158800 0.30552300
H 6.51003600 -2.79913500 0.94583800
H 8.27941700 -2.74574700 0.72171400
H 7.18996800 -2.85175800 -0.69044300
C 7.24265200 -0.32783300 1.69509900
H 8.12367000 -0.64835700 2.27006900
H 6.34105100 -0.68789800 2.21153300
H 7.21138200 0.77128900 1.68808700
C 8.69581400 -1.04416900 -1.88280400
H 7.79241700 -1.40372500 -2.39721600
H 9.31360300 -1.91239100 -1.60986300
H 9.26260100 -0.41861100 -2.58788500
C 9.59261500 0.26836600 0.05991800
H 10.27951800 0.73351100 -0.66283000
H 10.11068900 -0.58259700 0.52901500
H 9.36302500 1.01279500 0.83296500
Ir -1.36829200 -1.61906500 0.93547700
B -3.13543200 -0.44292700 0.76829100
O -4.42337700 -0.62576400 1.25147400
O -3.08312000 0.71791300 -0.00080600
C -5.31580500 0.26106300 0.54524900
C -4.34442900 1.40878800 0.07446400
C -6.42725300 0.70429800 1.49094000
H -6.02655000 1.15864500 2.40622000
H -7.03104900 -0.16784800 1.78469400
H -7.09178000 1.43212500 0.99832900
C -5.89951200 -0.54531300 -0.62076000
H -6.62159300 0.04078600 -1.20911700
H -6.41540900 -1.42633900 -0.21103700
H -5.09782400 -0.91022100 -1.27781300
C -4.18219500 2.53078800 1.10716600
H -3.35884700 3.18735300 0.78880800
H -3.93358900 2.11813800 2.09600000
H -5.09461000 3.14090400 1.19686900
C -4.66224900 1.99730400 -1.29771600
H -3.96987000 2.82115500 -1.52522600
H -5.68685900 2.40125000 -1.32323100
H -4.56661300 1.23572200 -2.08253700
B -2.49394300 -3.10586100 0.16905400
O -3.27931300 -2.95264300 -0.98511900
O -2.56671000 -4.41787100 0.61005800
C -3.77588200 -4.24509000 -1.38420100
C -3.68472600 -5.05124700 -0.03525000
C -2.83454300 -4.78317200 -2.47100300
H -2.80398300 -4.06741600 -3.30735800
H -3.16964700 -5.75402500 -2.86599800
H -1.81118800 -4.89684800 -2.08576000
C -5.18544300 -4.08865500 -1.94412100
H -5.62869200 -5.07252300 -2.16621900
H -5.15427100 -3.50639200 -2.87812200
H -5.83668400 -3.55698300 -1.24020200
C -3.39323600 -6.53897400 -0.19306100
H -2.42777400 -6.70881200 -0.68802300
H -4.18480900 -7.03460400 -0.77778000
H -3.34935200 -7.01318300 0.79891200
C -4.90326800 -4.83039900 0.87124400
H -5.80139400 -5.33919700 0.48830400
H -5.10927400 -3.75656300 0.98856000
H -4.66677200 -5.22311600 1.87042500
B -2.24130100 -1.85416600 2.78712600
O -3.24851700 -2.72143100 3.15462600
O -1.87654200 -1.04890900 3.87083900
C -3.50495600 -2.59251200 4.56160800
C -2.89143600 -1.17482000 4.88698300
C -2.76950000 -3.74031000 5.26280100
H -3.10504100 -4.69161200 4.82421600
H -2.96982100 -3.76025800 6.34516800
H -1.68402500 -3.66309000 5.10298000
C -5.00949800 -2.70496700 4.79074200
H -5.26857100 -2.49315300 5.84047600
H -5.34340500 -3.72620200 4.55210100
H -5.55681300 -2.01348700 4.13745400
C -2.23727700 -1.05351100 6.25940800
H -1.84666100 -0.03295200 6.39599800
H -1.39805500 -1.75287700 6.36851400
H -2.96736200 -1.24923300 7.06079100
C -3.88920200 -0.02991300 4.66773900
H -4.67297300 -0.01331300 5.44017100
H -4.35689900 -0.11777600 3.67765300
H -3.34273400 0.92512400 4.70442500
C -4.23728800 6.24997000 -1.26177000
C -3.87799600 7.41633800 -2.26570300
B -2.11042500 5.99970400 -2.03771000
O -3.16920400 5.30159200 -1.50998500
O -2.43922700 7.28198600 -2.38624500
C -5.58029200 5.57723400 -1.51795900
H -5.61057700 5.09449100 -2.50279400
H -5.75777500 4.80211500 -0.75931700
H -6.39672100 6.31357700 -1.45690600
C -4.12616100 6.66299900 0.20939600
H -4.17981600 5.75908700 0.83353300
H -3.16524900 7.15916400 0.41053400
H -4.94074200 7.34142800 0.50294900
C -4.46190100 7.20132400 -3.66556500
H -5.55054700 7.35784400 -3.68070700
H -3.99540100 7.91728800 -4.35803500
H -4.24710200 6.18622000 -4.03066600
C -4.20154500 8.81824200 -1.76321500
H -5.27999400 8.92018300 -1.56515300
H -3.64965900 9.05485700 -0.84449100
H -3.92023600 9.55958600 -2.52604500
C -0.29006200 -1.34541200 -4.71498900
C 0.53504300 -2.64292700 -4.61414800
H 1.57893800 -2.37632900 -4.38094400
H 0.17607500 -3.20886400 -3.74017500
C 1.82516800 2.54406000 3.91538900
C 3.22419600 1.91146100 4.05141000
H 3.80902800 2.17487600 3.15392600
H 3.10916600 0.81524400 4.02314600
C 0.46990200 -3.52160500 -5.86331500
H 0.95560400 -2.99310300 -6.70430100
H -0.58840900 -3.64885900 -6.15795300
C 1.10290400 -4.93123200 -5.72860300
C 2.57994400 -4.82827500 -5.30582300
C 0.33271800 -5.77357200 -4.69269400
C 1.01725500 -5.62775100 -7.09917400
H 3.15173700 -4.19453200 -6.00431300
H 2.68431000 -4.39966700 -4.29721900
H 3.05160700 -5.82455200 -5.29242000
H -0.73628500 -5.84651500 -4.95304700
H 0.73835700 -6.79729800 -4.64552800
H 0.40151400 -5.34678400 -3.68021000
H 1.44126100 -6.64444300 -7.05478200
H -0.02921700 -5.71407700 -7.43635100
H 1.57242000 -5.06446400 -7.86762800
C 3.97379100 2.33382200 5.31546600
H 3.39925900 1.99573100 6.19732200
H 3.99032000 3.43807700 5.37222100
C 5.43146600 1.81977000 5.45173000
C 5.47998900 0.28242500 5.37883500
C 6.32180100 2.41392900 4.34388500
C 5.97221000 2.27397900 6.82023800
H 4.81475200 -0.17373200 6.13065000
H 5.17661600 -0.09186600 4.38883300
H 6.50250800 -0.08321400 5.56858400
H 6.31428700 3.51612800 4.37574900
H 7.36608800 2.08135800 4.46329000
H 5.99270500 2.10238500 3.34086700
H 7.01737300 1.95238000 6.96042900
H 5.94226000 3.37218500 6.91505100
H 5.37618800 1.84905900 7.64471200
H 0.09767700 -0.70590000 -5.52518200
H -1.33098400 -1.59947800 -4.98181100
H 1.91862100 3.64380900 3.91118700
H 1.20942900 2.27912300 4.79088900

0 1
C 0.58791200 -2.60701200 0.61771500
C 0.67389000 -3.67735100 -0.29265200
C 1.86746900 -3.98186100 -0.95582100
C 3.04189900 -3.25402400 -0.71164800
C 2.98931200 -2.25022100 0.26863100
C 1.79227700 -1.94629700 0.92691000
H -0.60934300 -2.72981400 1.84162100
H -0.21911800 -4.26897100 -0.50416300
H 1.88218700 -4.79550200 -1.68925100
H 3.89560800 -1.67984300 0.49468700
H 1.79872700 -1.14523600 1.66894200
C 4.32415700 -3.54671500 -1.45326200
H 4.95981700 -4.25931300 -0.89813700
H 4.12706500 -3.99100200 -2.44149400
H 4.91396300 -2.62806700 -1.59321500
$end

$rem
JOBTYPE EDA
EDA2 2
EDA_PCT_A TRUE
CHILD_MP TRUE
EDA_CLS_DISP TRUE
FRGM_METHOD STOLL
FRGM_LPCORR ARS_EXACT_SCF
SYMMETRY FALSE
SYM_IGNORE FALSE
SCF_PRINT_FRGM TRUE
MEM_TOTAL 8000
MEM_STATIC 2000
MAX_SCF_CYCLES 200
EDA_COVP TRUE
EDA_PRINT_COVP 2
MAKE_CUBE_FILES TRUE
PLOTS TRUE
METHOD M06
DFT_D D3
BASIS def2-tzvp
ECP def2-ecp
$end

$plots
grid_points 100 100 100
$end

output:
the SCF tolerance is set to 1.00e-08
1 -3974.5552165882 3.06e-04 00000
2 -3974.6968935720 3.04e-05 00000
3 -3974.6879220880 5.45e-05 00000
4 -3974.7010836532 1.74e-05 00000
5 -3974.7024663405 6.19e-06 00000
6 -3974.7026310779 2.74e-06 00000
7 -3974.7026736392 7.25e-07 00000
8 -3974.7026768147 2.55e-07 00000
9 -3974.7026772299 1.20e-07 00000
10 -3974.7026770924 4.78e-08 00000
11 -3974.7026770216 1.88e-08 00000
12 -3974.7026761247 9.40e-09 00000 Convergence criterion met
write pseudocanon occs and virts to disk
write pseudocanon orbital energies to disk
Timing for Total SCF: 9512.00s (wall), 141382.97s (cpu)
<S^2> of ct_allowed wavefunction after ct-allowed iterations 0.0000000000
Perturbative CTA
Number of subspaces: 2
Appending the orthogonal complement of the current SCFMI subspace

Q-Chem fatal error occurred in module libalmo/libalmo/scfmi/subrot_rss_gen.C, line 461:

SSinAO exceeds the full AO span, which should be impossible

Please submit a crash report at Q-Chem Crash Reporter

Can anyone help me with this? Thanks

#2

I am running the job with Q-Chem 6.2 and I looked at the relevant code but the meaning isn’t obvious to me. I wonder if it could be a linear dependency issue? You might try setting THRESH=14 (you should find that recommendation in your output file):

 Smallest overlap matrix eigenvalue = 9.19E-07
 Linear dependence detected in AO basis
 Tighter screening thresholds may be required for diffuse basis sets
 Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
 Number of orthogonalized atomic orbitals = 3508

Perhaps also tighten BASIS_LIN_DEP_THRESH to 8, so that no basis functions are discarded. This may or may not solve the problem, may also hamper SCF convergence.

#3

This might be related to trac ticket #2084, which was fixed in Q-Chem 5.3.

What is the version number of Q-Chem that gave this crash?

#4

Thanks, Our group used Q-CHEM version 5.2.

#5

Hi Yuezhi,
Even in Q-Chem 6.2 this job crashes, just at the end of the SCF for fragment 0:

   15   -3703.2439398776      4.35e-09     00000 Convergence criterion met
Timing for Total SCF: 8654.00s (wall), 156321.13s (cpu)
 Exchange:     0.2700 Hartree-Fock + 1.0000 M06
 Correlation:  1.0000 M06
 Using SG-3 standard quadrature grid
 Dispersion:   Grimme D3
 Hartree-Fock

 Q-Chem fatal error occurred in module gesman/childscf_subrot_r.C, line 85:

 Specify rem CHILD_MP_ORDERS
#6

Oh, since EDA2 = 2 (which means no FERF) is specified, the rem “CHILD_MP” (which is for FERFs) should not be set in the input.

The user can refer to examples on the manual (12.6.5 Job Control for EDA2‣ 12.6 Second-Generation ALMO-EDA Method ‣ Chapter 12 Fragment-Based Methods ‣ Q-Chem 6.2 User’s Manual) or in Q-Chem video (https://www.youtube.com/watch?v=A-aHrja6Ntg) for job setup. As far as I can see, the keywords

FRGM_METHOD STOLL
FRGM_LPCORR ARS_EXACT_SCF

are not needed here either (they probably do nothing instead of causing a crash though).