The error about the .out file "Error in gen_scfman"

Questions
#1

I want to calculate the EA states of molecules, but the following error occurred. Thank you very much for asking everyone to help solve the problem.

Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08

Cycle Energy DIIS error

1    -407.4317059938      5.67e-02  
2    -102.6239822738      3.08e-02  
3    -431.8395849544      5.43e-02  
4    -433.7573470179      5.40e-02  
5    -435.4978875607      5.38e-02  
6    -436.9811055318      5.37e-02  
7    -438.2512213549      5.34e-02  
8    -443.0597743481      5.26e-02  
9    -443.4893662318      5.25e-02

10 -449.6502710485 5.13e-02
11 -449.7192893382 5.13e-02
12 -449.8504876348 5.13e-02
13 -451.2022690036 5.10e-02
14 -453.9526809292 5.05e-02
15 -455.9319382184 5.00e-02
16 -455.9339776023 5.00e-02
17 -455.8703966764 5.01e-02
18 -102.5205195604 3.09e-02
19 -448.9220804152 5.16e-02
20 -449.1371618264 5.15e-02
21 -447.7846838120 5.18e-02
22 -447.3974972105 5.19e-02
23 -447.0495086167 5.20e-02
24 -444.0864028631 5.25e-02
25 -443.7111455165 5.26e-02
26 -443.7252823348 5.26e-02
27 -443.6767933260 5.26e-02
28 -443.2600534277 5.27e-02
29 -442.0335035360 5.29e-02
30 -442.0808082913 5.29e-02
31 -442.0905724872 5.29e-02
32 -441.6175670721 5.29e-02
33 -441.6214233091 5.29e-02
34 -102.4347682527 3.10e-02
35 -441.5121283251 5.29e-02
36 -439.8539043814 5.32e-02
37 -439.8492080808 5.32e-02
38 -439.8621800571 5.32e-02
39 -439.7132987063 5.32e-02
40 -439.1151985260 5.33e-02
41 -439.1267215529 5.33e-02
42 -438.9787588486 5.33e-02
43 -438.5742991570 5.34e-02
44 -437.0233858709 5.36e-02
45 -437.1720002076 5.36e-02
46 -437.0171831309 5.36e-02
47 -437.1075636870 5.35e-02
48 -437.2279525297 5.35e-02
49 -437.5310310357 5.35e-02
50 -102.4841696342 3.08e-02
gen_scfman_exception: SCF failed to converge

Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 243:

Error in gen_scfman

.in file detail follow as:

$comment
Na aug-cc-pV5Z+883
Br aug-cc-pV5Z-PP+883
$end

$molecule
0 1
Na
Br 1 2.54777
$end

$rem
JOBTYPE opt
METHOD EOM-CCSD
EA_STATES [5,2,3,0]
MEM_STATIC = 4800
MEM_TOTAL = 8000
BASIS gen
ECP gen

PURECART 1111
$end

$basis
Na 0
S 20 1.00
2.185572E+06 2.000000E-06
3.272284E+05 1.800000E-05
7.446684E+04 9.500000E-05
2.109315E+04 4.010000E-04
6.881898E+03 1.459000E-03
2.484696E+03 4.746000E-03
9.692232E+02 1.403100E-02
4.020643E+02 3.773300E-02
1.753545E+02 9.070200E-02
7.965199E+01 1.864660E-01
3.738672E+01 3.018370E-01
1.800194E+01 3.238300E-01
8.724371E+00 1.687000E-01
3.857715E+00 2.308300E-02
1.815686E+00 -1.470000E-04
8.382540E-01 1.099000E-03
3.819350E-01 -1.010000E-04
7.167900E-02 6.100000E-05
3.391600E-02 -5.300000E-05
1.652500E-02 1.800000E-05
S 20 1.00
2.185572E+06 -1.000000E-06
3.272284E+05 -4.000000E-06
7.446684E+04 -2.300000E-05
2.109315E+04 -9.800000E-05
6.881898E+03 -3.570000E-04
2.484696E+03 -1.165000E-03
9.692232E+02 -3.464000E-03
4.020643E+02 -9.495000E-03
1.753545E+02 -2.358700E-02
7.965199E+01 -5.239400E-02
3.738672E+01 -9.802800E-02
1.800194E+01 -1.436730E-01
8.724371E+00 -1.022980E-01
3.857715E+00 1.380290E-01
1.815686E+00 4.290060E-01
8.382540E-01 4.478130E-01
3.819350E-01 1.445430E-01
7.167900E-02 2.617000E-03
3.391600E-02 -1.192000E-03
1.652500E-02 4.400000E-04
S 19 1.00
3.272284E+05 1.000000E-06
7.446684E+04 3.000000E-06
2.109315E+04 1.500000E-05
6.881898E+03 5.400000E-05
2.484696E+03 1.750000E-04
9.692232E+02 5.200000E-04
4.020643E+02 1.431000E-03
1.753545E+02 3.554000E-03
7.965199E+01 7.954000E-03
3.738672E+01 1.495500E-02
1.800194E+01 2.247200E-02
8.724371E+00 1.620500E-02
3.857715E+00 -2.355000E-02
1.815686E+00 -8.012000E-02
8.382540E-01 -1.129210E-01
3.819350E-01 -1.329890E-01
7.167900E-02 4.175160E-01
3.391600E-02 5.494430E-01
1.652500E-02 1.481100E-01
S 1 1.00
3.819350E-01 1.000000E+00
S 1 1.00
7.167900E-02 1.000000E+00
S 1 1.00
3.391600E-02 1.000000E+00
S 1 1.00
1.652500E-02 1.000000E+00
S 1 1.00
5.100000E-03 1.000000E+00
S 1 1.00
1.573979E-03 1.000000E+00
S 1 1.00
4.857665E-04 1.000000E+00
S 1 1.00
1.499189E-04 1.000000E+00
S 1 1.00
4.626846E-05 1.000000E+00
S 1 1.00
1.427952E-05 1.000000E+00
S 1 1.00
4.406994E-06 1.000000E+00
S 1 1.00
1.360101E-06 1.000000E+00
S 1 1.00
4.197588E-07 1.000000E+00
P 14 1.00
1.119578E+03 1.620000E-04
2.653239E+02 1.408000E-03
8.599553E+01 7.586000E-03
3.253759E+01 2.961500E-02
1.351565E+01 8.847700E-02
5.966856E+00 1.955190E-01
2.700045E+00 3.066210E-01
1.218512E+00 3.412420E-01
5.421870E-01 2.296900E-01
2.274130E-01 5.492100E-02
1.330400E-01 -3.441000E-03
5.757700E-02 2.340000E-03
2.597100E-02 -6.620000E-04
1.190100E-02 1.990000E-04
P 14 1.00
1.119578E+03 -1.600000E-05
2.653239E+02 -1.400000E-04
8.599553E+01 -7.540000E-04
3.253759E+01 -2.968000E-03
1.351565E+01 -8.919000E-03
5.966856E+00 -2.002900E-02
2.700045E+00 -3.138000E-02
1.218512E+00 -3.648900E-02
5.421870E-01 -2.962500E-02
2.274130E-01 -1.014600E-02
1.330400E-01 8.212800E-02
5.757700E-02 3.345530E-01
2.597100E-02 5.081420E-01
1.190100E-02 1.966360E-01
P 1 1.00
1.330400E-01 1.000000E+00
P 1 1.00
5.757700E-02 1.000000E+00
P 1 1.00
2.597100E-02 1.000000E+00
P 1 1.00
1.190100E-02 1.000000E+00
P 1 1.00
5.500000E-03 1.000000E+00
P 1 1.00
2.541803E-03 1.000000E+00
P 1 1.00
1.174684E-03 1.000000E+00
P 1 1.00
5.428757E-04 1.000000E+00
P 1 1.00
2.508878E-04 1.000000E+00
P 1 1.00
1.159468E-04 1.000000E+00
P 1 1.00
5.358437E-05 1.000000E+00
P 1 1.00
2.476380E-05 1.000000E+00
P 1 1.00
1.144449E-05 1.000000E+00
D 1 1.00
4.898000E-01 1.000000E+00
D 1 1.00
2.283000E-01 1.000000E+00
D 1 1.00
1.064000E-01 1.000000E+00
D 1 1.00
4.960000E-02 1.000000E+00
D 1 1.00
2.290000E-02 1.000000E+00
D 1 1.00
1.057278E-02 1.000000E+00
D 1 1.00
4.881385E-03 1.000000E+00
D 1 1.00
2.253704E-03 1.000000E+00
F 1 1.00
2.493000E-01 1.000000E+00
F 1 1.00
1.357000E-01 1.000000E+00
F 1 1.00
7.390000E-02 1.000000E+00
F 1 1.00
4.140000E-02 1.000000E+00
G 1 1.00
2.318000E-01 1.000000E+00
G 1 1.00
1.222000E-01 1.000000E+00
G 1 1.00
7.320000E-02 1.000000E+00
H 1 1.00
2.240000E-01 1.000000E+00
H 1 1.00
1.048000E-01 1.000000E+00

Br 0
S 16 1.00
2.009380E+05 9.000000E-06
2.998880E+04 6.700000E-05
6.825560E+03 3.470000E-04
1.940520E+03 1.338000E-03
6.358020E+02 3.912000E-03
2.244040E+02 7.526000E-03
3.763330E+01 1.644060E-01
2.352180E+01 -3.355150E-01
1.185950E+01 -2.547660E-01
7.406110E+00 1.758060E-01
3.581420E+00 6.294170E-01
1.833560E+00 4.504230E-01
8.030160E-01 5.708700E-02
4.622600E-01 -6.971000E-03
2.196120E-01 2.281000E-03
9.975500E-02 -2.020000E-04
S 16 1.00
2.009380E+05 -3.000000E-06
2.998880E+04 -2.800000E-05
6.825560E+03 -1.380000E-04
1.940520E+03 -5.560000E-04
6.358020E+02 -1.532000E-03
2.244040E+02 -3.243000E-03
3.763330E+01 -6.179100E-02
2.352180E+01 1.335230E-01
1.185950E+01 8.369600E-02
7.406110E+00 -5.737000E-02
3.581420E+00 -3.378010E-01
1.833560E+00 -3.785490E-01
8.030160E-01 3.783000E-02
4.622600E-01 5.364770E-01
2.196120E-01 5.413650E-01
9.975500E-02 1.316200E-01
S 1 1.00
1.833560E+00 1.000000E+00
S 1 1.00
8.030160E-01 1.000000E+00
S 1 1.00
4.622600E-01 1.000000E+00
S 1 1.00
2.196120E-01 1.000000E+00
S 1 1.00
9.975500E-02 1.000000E+00
S 1 1.00
3.910000E-02 1.000000E+00
S 1 1.00
1.532565E-02 1.000000E+00
S 1 1.00
6.007046E-03 1.000000E+00
S 1 1.00
2.354523E-03 1.000000E+00
S 1 1.00
9.228797E-04 1.000000E+00
S 1 1.00
3.617322E-04 1.000000E+00
S 1 1.00
1.417847E-04 1.000000E+00
S 1 1.00
5.557396E-05 1.000000E+00
S 1 1.00
2.178279E-05 1.000000E+00
P 13 1.00
1.328640E+03 9.800000E-05
3.125360E+02 6.740000E-04
7.419000E+01 8.948000E-03
3.760580E+01 -2.498500E-02
2.350260E+01 -7.638800E-02
8.469130E+00 2.141130E-01
4.706870E+00 4.033530E-01
2.556820E+00 3.631400E-01
1.356470E+00 1.381570E-01
6.468200E-01 1.425400E-02
3.078880E-01 6.570000E-04
1.425070E-01 6.010000E-04
6.370200E-02 5.500000E-05
P 13 1.00
1.328640E+03 -2.900000E-05
3.125360E+02 -1.930000E-04
7.419000E+01 -2.680000E-03
3.760580E+01 8.394000E-03
2.350260E+01 2.028700E-02
8.469130E+00 -7.167900E-02
4.706870E+00 -1.279330E-01
2.556820E+00 -1.481780E-01
1.356470E+00 -1.385000E-03
6.468200E-01 2.854460E-01
3.078880E-01 4.449260E-01
1.425070E-01 3.376320E-01
6.370200E-02 8.806600E-02
P 1 1.00
1.356470E+00 1.000000E+00
P 1 1.00
3.078880E-01 1.000000E+00
P 1 1.00
1.425070E-01 1.000000E+00
P 1 1.00
6.370200E-02 1.000000E+00
P 1 1.00
2.690000E-02 1.000000E+00
P 1 1.00
1.135930E-02 1.000000E+00
P 1 1.00
4.796790E-03 1.000000E+00
P 1 1.00
2.025582E-03 1.000000E+00
P 1 1.00
8.553604E-04 1.000000E+00
P 1 1.00
3.612005E-04 1.000000E+00
P 1 1.00
1.525273E-04 1.000000E+00
P 1 1.00
6.440903E-05 1.000000E+00
P 1 1.00
2.719856E-05 1.000000E+00
D 12 1.00
1.441580E+03 6.000000E-05
4.376910E+02 6.250000E-04
1.721530E+02 4.153000E-03
7.821240E+01 2.101200E-02
3.960820E+01 6.281400E-02
2.034400E+01 1.358290E-01
1.073920E+01 2.291320E-01
5.707730E+00 2.936930E-01
3.021940E+00 2.863460E-01
1.576690E+00 1.900190E-01
7.844110E-01 6.869400E-02
3.352350E-01 8.403000E-03
D 1 1.00
1.576690E+00 1.000000E+00
D 1 1.00
7.844110E-01 1.000000E+00
D 1 1.00
3.352350E-01 1.000000E+00
D 1 1.00
1.425000E-01 1.000000E+00
D 1 1.00
6.550000E-02 1.000000E+00
D 1 1.00
3.010702E-02 1.000000E+00
D 1 1.00
1.383866E-02 1.000000E+00
D 1 1.00
6.360930E-03 1.000000E+00
F 1 1.00
9.583000E-01 1.000000E+00
F 1 1.00
4.974000E-01 1.000000E+00
F 1 1.00
2.582000E-01 1.000000E+00
F 1 1.00
1.282000E-01 1.000000E+00
G 1 1.00
9.721000E-01 1.000000E+00
G 1 1.00
4.390000E-01 1.000000E+00
G 1 1.00
2.121000E-01 1.000000E+00
H 1 1.00
8.318000E-01 1.000000E+00
H 1 1.00
4.718000E-01 1.000000E+00

$end

$ecp
Br 0
ECP10MDF 4 10
G-Komponente
1
2 1.000000 0.000000
S-G
3
2 70.024257 49.962834
2 31.178412 370.014205
2 7.156593 10.241439
P-G
4
2 46.773471 99.112244
2 46.184120 198.253046
2 21.713858 28.261740
2 20.941792 56.623366
D-G
6
2 50.698839 -18.605853
2 50.644764 -27.923280
2 15.447509 -0.379693
2 15.500259 -0.780583
2 2.800391 0.035968
2 1.077480 0.094397
F-G
2
2 14.465606 -1.091269
2 21.234065 -2.887691

$end

#2

The short answer is that you failed to converge in the 50 cycles that are allowed by default. That number can be increased via MAX_SCF_CYCLES.

Longer answer is that with basis set you are using, I would worry about linear dependencies. At a minimum, I would set THRESH=14. If the SCF still does not converge, you may need to consider an alternative guess. Basis-set projection (using a smaller and less diffuse BASIS2) is probably what I would try.

#3

Thank you for your suggestion. I have made modifications and submitted for operation. But before that, I still received another error prompt for the file that was executed with aug-cc-pVTZ-PP as the basis set and did not contain the diffuse function, the error as follows:

Total QAlloc Memory Limit 48000 MB
Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB
A cutoff of 1.0D-14 yielded 2775 shell pairs
There are 22037 function pairs ( 27723 Cartesian)
Requested basis set is non-standard
Compound shells will be simplified
There are 74 shells and 208 basis functions
A cutoff of 1.0D-14 yielded 2775 shell pairs
There are 22037 function pairs ( 27723 Cartesian)

Q-Chem fatal error occurred in module 0, line 89:

In P2List: answer out of bounds.

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

In ~ShlPairs: s2Ints != 0.

The original documents are as follows：
$comment
Na aug-cc-pVtZ
Br aug-cc-pVtZ-PP
$end

$molecule
0 1
Na
Br 1 2.548
$end

$rem
JOBTYPE opt
METHOD EOM-CCSD
EA_STATES [4,2,2,0]
MEM_STATIC =32000
MEM_TOTAL = 48000
BASIS gen
ECP gen
PURECART 1111
$end

$basis
Na 0
S 16 1.00
4.230000E+05 1.806180E-05
6.334000E+04 1.404300E-04
1.441000E+04 7.384380E-04
4.077000E+03 3.111820E-03
1.328000E+03 1.120810E-02
4.786000E+02 3.528280E-02
1.862000E+02 9.598970E-02
7.692000E+01 2.137350E-01
3.332000E+01 3.486880E-01
1.500000E+01 3.245660E-01
6.869000E+00 1.126330E-01
2.683000E+00 7.067970E-03
1.109000E+00 5.980100E-04
4.540000E-01 2.041300E-04
6.015000E-02 -5.308700E-06
2.382000E-02 1.826050E-06
S 16 1.00
4.230000E+05 -4.406530E-06
6.334000E+04 -3.434430E-05
1.441000E+04 -1.801140E-04
4.077000E+03 -7.639000E-04
1.328000E+03 -2.752480E-03
4.786000E+02 -8.860160E-03
1.862000E+02 -2.479390E-02
7.692000E+01 -6.059950E-02
3.332000E+01 -1.164460E-01
1.500000E+01 -1.624370E-01
6.869000E+00 -4.388910E-02
2.683000E+00 3.379170E-01
1.109000E+00 5.613470E-01
4.540000E-01 2.452400E-01
6.015000E-02 4.067540E-03
2.382000E-02 -1.267460E-03
S 16 1.00
4.230000E+05 6.630190E-07
6.334000E+04 5.157690E-06
1.441000E+04 2.712500E-05
4.077000E+03 1.146350E-04
1.328000E+03 4.151180E-04
4.786000E+02 1.329780E-03
1.862000E+02 3.755950E-03
7.692000E+01 9.140250E-03
3.332000E+01 1.798590E-02
1.500000E+01 2.514770E-02
6.869000E+00 7.635220E-03
2.683000E+00 -6.145890E-02
1.109000E+00 -1.157210E-01
4.540000E-01 -1.589060E-01
6.015000E-02 6.264060E-01
2.382000E-02 4.754020E-01
S 1 1.00
4.540000E-01 1.000000E+00
S 1 1.00
2.382000E-02 1.000000E+00
S 1 1.00
6.700000E-03 1.000000E+00
S 1 1.00
1.884551E-03 1.000000E+00
S 1 1.00
5.300794E-04 1.000000E+00
S 1 1.00
1.490987E-04 1.000000E+00
S 1 1.00
4.193793E-05 1.000000E+00
S 1 1.00
1.179614E-05 1.000000E+00
S 1 1.00
3.317975E-06 1.000000E+00
S 1 1.00
9.332675E-07 1.000000E+00
S 1 1.00
2.625060E-07 1.000000E+00
P 10 1.00
2.433000E+02 2.243920E-03
5.739000E+01 1.739970E-02
1.810000E+01 7.741250E-02
6.575000E+00 2.191020E-01
2.521000E+00 3.785220E-01
9.607000E-01 3.949020E-01
3.512000E-01 1.604240E-01
9.827000E-02 2.333110E-03
3.734000E-02 1.995360E-03
1.500000E-02 -7.773440E-04
P 10 1.00
2.433000E+02 -2.224010E-04
5.739000E+01 -1.742770E-03
1.810000E+01 -7.754560E-03
6.575000E+00 -2.251870E-02
2.521000E+00 -3.843300E-02
9.607000E-01 -4.501770E-02
3.512000E-01 -1.921320E-02
9.827000E-02 1.826970E-01
3.734000E-02 5.578970E-01
1.500000E-02 3.730220E-01
P 1 1.00
3.734000E-02 1.000000E+00
P 1 1.00
1.500000E-02 1.000000E+00
P 1 1.00
1.000000E-02 1.000000E+00
P 1 1.00
6.666667E-03 1.000000E+00
P 1 1.00
4.444444E-03 1.000000E+00
P 1 1.00
2.962963E-03 1.000000E+00
P 1 1.00
1.975309E-03 1.000000E+00
P 1 1.00
1.316872E-03 1.000000E+00
P 1 1.00
8.779150E-04 1.000000E+00
P 1 1.00
5.852766E-04 1.000000E+00
P 1 1.00
3.901844E-04 1.000000E+00
D 1 1.00
1.473000E-01 1.000000E+00
D 1 1.00
6.230000E-02 1.000000E+00
D 1 1.00
2.250000E-02 1.000000E+00
D 1 1.00
8.126003E-03 1.000000E+00
D 1 1.00
2.934752E-03 1.000000E+00
D 1 1.00
1.059903E-03 1.000000E+00
F 1 1.00
1.284000E-01 1.000000E+00
F 1 1.00
7.000000E-02 1.000000E+00

Br 0
S 10 1.00
9.659390E+03 3.710000E-04
1.455960E+03 2.571000E-03
3.259140E+02 8.485000E-03
4.656570E+01 7.822200E-02
1.824690E+01 -3.971490E-01
3.802010E+00 6.858640E-01
1.786320E+00 4.868190E-01
6.027140E-01 3.491300E-02
2.840140E-01 -6.573000E-03
1.202710E-01 1.642000E-03
S 10 1.00
9.659390E+03 -1.520000E-04
1.455960E+03 -1.008000E-03
3.259140E+02 -3.609000E-03
4.656570E+01 -2.787200E-02
1.824690E+01 1.513170E-01
3.802010E+00 -3.514970E-01
1.786320E+00 -4.107030E-01
6.027140E-01 3.473160E-01
2.840140E-01 6.754910E-01
1.202710E-01 2.440080E-01
S 1 1.00
6.027140E-01 1.000000E+00
S 1 1.00
2.840140E-01 1.000000E+00
S 1 1.00
1.202710E-01 1.000000E+00
S 1 1.00
4.450000E-02 1.000000E+00
S 1 1.00
1.646490E-02 1.000000E+00
S 1 1.00
6.091976E-03 1.000000E+00
S 1 1.00
2.254017E-03 1.000000E+00
S 1 1.00
8.339814E-04 1.000000E+00
S 1 1.00
3.085712E-04 1.000000E+00
S 1 1.00
1.141707E-04 1.000000E+00
S 1 1.00
4.224289E-05 1.000000E+00
S 1 1.00
1.562977E-05 1.000000E+00
P 9 1.00
4.921870E+02 4.720000E-04
9.236420E+01 5.494000E-03
2.707180E+01 -8.803000E-02
7.265390E+00 3.434850E-01
3.484810E+00 5.102080E-01
1.640480E+00 2.486310E-01
6.485700E-01 2.220100E-02
2.564070E-01 -4.190000E-04
9.530400E-02 6.560000E-04
P 9 1.00
4.921870E+02 -1.580000E-04
9.236420E+01 -1.344000E-03
2.707180E+01 2.461600E-02
7.265390E+00 -1.125320E-01
3.484810E+00 -1.797750E-01
1.640480E+00 -7.366100E-02
6.485700E-01 3.487340E-01
2.564070E-01 5.579480E-01
9.530400E-02 2.664560E-01
P 1 1.00
7.666000E-01 1.000000E+00
P 1 1.00
1.182000E-01 1.000000E+00
P 1 1.00
3.960000E-02 1.000000E+00
P 1 1.00
7.666000E-01 1.000000E+00
P 1 1.00
1.182000E-01 1.000000E+00
P 1 1.00
3.960000E-02 1.000000E+00
P 1 1.00
1.326701E-02 1.000000E+00
P 1 1.00
4.444783E-03 1.000000E+00
P 1 1.00
1.489115E-03 1.000000E+00
P 1 1.00
4.988914E-04 1.000000E+00
P 1 1.00
1.671413E-04 1.000000E+00
P 1 1.00
5.599657E-05 1.000000E+00
P 1 1.00
1.876027E-05 1.000000E+00
P 1 1.00
6.285168E-06 1.000000E+00
D 8 1.00
3.389960E+02 1.524000E-03
1.032170E+02 1.567300E-02
4.236380E+01 7.240000E-02
1.843560E+01 1.863030E-01
8.372540E+00 3.238810E-01
3.802220E+00 3.745340E-01
1.686770E+00 2.574180E-01
6.775200E-01 6.805100E-02
D 1 1.00
6.775200E-01 1.000000E+00
D 1 1.00
2.553000E-01 1.000000E+00
D 1 1.00
1.009000E-01 1.000000E+00
D 1 1.00
3.987783E-02 1.000000E+00
D 1 1.00
1.576057E-02 1.000000E+00
D 1 1.00
6.228912E-03 1.000000E+00
F 1 1.00
5.606000E-01 1.000000E+00
F 1 1.00
2.454000E-01 1.000000E+00

$end

$ecp
Br 0
ECP10MDF 4 10
G-Komponente
1
2 1.000000 0.000000
S-G
3
2 70.024257 49.962834
2 31.178412 370.014205
2 7.156593 10.241439
P-G
4
2 46.773471 99.112244
2 46.184120 198.253046
2 21.713858 28.261740
2 20.941792 56.623366
D-G
6
2 50.698839 -18.605853
2 50.644764 -27.923280
2 15.447509 -0.379693
2 15.500259 -0.780583
2 2.800391 0.035968
2 1.077480 0.094397
F-G
2
2 14.465606 -1.091269
2 21.234065 -2.887691

$end

In this case, how should I modify the contents of the file? Can I also solve the problem according to the above method？

#4

It may be that the calculation needs more memory (not sure), and note that the ouput is trying to tell you that there’s no reason to set MEM_STATIC larger than 2000, it’s MEM_TOTAL that’s important. The following input runs fine for me (through SCF convergence at least), using the latest Q-Chem trunk.

$molecule
0 1
Na
Br 1 2.548
$end

$rem
JOBTYPE opt
METHOD EOM-CCSD
EA_STATES [4,2,2,0]
MEM_STATIC =32000
MEM_TOTAL = 48000
BASIS gen
ECP gen
PURECART 1111
$end

$basis
Na  0
aug-cc-pvtz
****
Br  0
aug-cc-pvtz-pp
***
$end

$ecp
BR     0
BR-ECP     4     10
g potential
  1
2      1.0000000              0.0000000
s-g potential
  3
2     70.0242570             49.9628340
2     31.1784120            370.0142050
2      7.1565930             10.2414390
p-g potential
  4
2     46.7734710             99.1122440
2     46.1841200            198.2530460
2     21.7138580             28.2617400
2     20.9417920             56.6233660
d-g potential
  6
2     50.6988390            -18.6058530
2     50.6447640            -27.9232800
2     15.4475090             -0.3796930
2     15.5002590             -0.7805830
2      2.8003910              0.0359680
2      1.0774800              0.0943970
f-g potential
  2
2     14.4656060             -1.0912690
2     21.2340650             -2.8876910
****
$end

Note that the Dunning PP basis sets are available by name, and I looked up the corresponding ECP on the basis set exchange. Result is

   13    -577.4506024120      3.74e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 54.76s  wall 11.00s

on 5 threads.