Unfamiliar error in serial run

dlsenal94w · March 2, 2024, 11:15pm

Hello,

I’ve been running a Q-Chem job with user-defined EFP fragments and encountered the following error: malloc(): unsorted double linked list corrupted. The output doesn’t show any errors. I’m unsure if this issue is related to my fragment files or how I’m handling them. When I use the same input with the fragment library file for water, everything works as expected.

Has anyone else experienced this issue or have any suggestions on what might be causing it? Any help would be greatly appreciated.

Thanks!

$molecule
-2 1
    C   32.327000   30.492001   29.794001
    O   32.702999   30.445000   28.631001
    C   31.875000   31.677999   30.542000
    C   30.976000   30.884001   31.261999
    O   29.988001   31.222000   31.830000
    C   31.238001   29.674999   30.403000
    C   31.573000   25.892000   26.868000
    H   31.724001   25.202000   26.044001
    C   32.674999   26.535000   27.497999
    H   33.729000   26.455999   27.249001
    C   32.334999   27.349001   28.613001
    H   33.162998   27.826000   29.135000
    N   31.070000   27.684999   29.011000
    C   30.014999   27.093000   28.329000
    C   30.261999   26.148001   27.302999
    H   29.471001   25.551001   26.858000
    C   30.541000   28.551001   29.907000
    C   29.212999   28.441999   29.997999
    C   28.766001   27.570000   29.032000
    C   27.378000   27.194000   28.648001
    H   26.747999   27.385000   29.524000
    H   27.344999   26.125999   28.405001
    H   27.098000   27.764999   27.754999
    C   28.587000   28.375000   31.202000
    C   31.625000   36.557999   32.445999
    H   31.462999   37.535999   32.888000
    C   31.430000   35.355999   33.102001
    H   31.188999   35.390999   34.160000
    C   31.575001   34.091999   32.411999
    H   31.313999   33.167999   32.924999
    N   31.615000   34.125000   31.072001
    C   31.945000   35.317001   30.408001
    C   31.898001   36.520000   31.051001
    H   31.896999   37.415001   30.434999
    C   31.802999   33.061001   30.233000
    C   31.690001   33.618999   28.988001
    C   31.743999   35.006001   29.097000
    C   31.101999   35.853001   28.035000
    H   31.475000   35.632000   27.028000
    H   31.379999   36.887001   28.268999
    H   30.028999   35.712002   28.208000
    C   28.986000   27.521000   32.251999
    H   29.889000   26.948000   32.062000
    C   28.202999   27.417999   33.408001
    H   28.496000   26.666000   34.133999
    C   27.059000   28.188999   33.569000
    C   26.677999   28.951000   32.500999
    H   25.714001   29.445000   32.575001
    C   27.398001   29.125000   31.362000
    H   27.165001   29.871000   30.608000
    O   26.350000   28.246000   34.743000
    C   26.809999   27.393999   35.833000
    H   26.841000   26.334999   35.550999
    H   27.837000   27.712999   36.049000
    C   25.764999   27.681000   36.952000
    H   25.799999   26.952000   37.770000
    H   24.775999   27.479000   36.523998
    C   25.783001   29.200001   37.513000
    H   26.024000   30.009001   36.813999
    H   24.716000   29.445000   37.575001
    C   26.506001   29.549000   38.896999
    H   26.110001   28.815001   39.609001
    H   26.365000   30.612000   39.127998
    S   28.299000   29.263000   38.862000
    O   28.687000   29.612000   40.216999
    O   28.862000   30.122999   37.827000
    O   28.415001   27.847000   38.500000
    C   31.306999   32.866001   27.761999
    C   31.899000   33.101002   26.527000
    H   32.580002   33.936001   26.386000
    C   31.559000   32.212002   25.441000
    H   32.171001   32.358002   24.556000
    C   30.816999   31.002001   25.631001
    C   30.125000   30.863001   26.834999
    H   29.326000   30.139999   26.966000
    C   30.243000   31.840000   27.851999
    H   29.622000   31.794001   28.742001
    O   30.534000   30.084000   24.645000
    C   31.099001   30.122999   23.319000
    H   32.193001   30.208000   23.337000
    H   30.757000   31.028999   22.802000
    C   30.655001   28.906000   22.509001
    H   29.586000   28.989000   22.282000
    H   31.170000   28.806999   21.547001
    C   30.593000   27.563000   23.349001
    H   29.657000   27.534000   23.919001
    H   31.500999   27.441000   23.952000
    C   30.371000   26.421000   22.393000
    H   29.302000   26.306999   22.173000
    H   30.875000   26.716000   21.465000
    S   30.889000   24.841000   22.861000
    O   30.437000   24.100000   21.688999
    O   32.313999   25.052999   22.974001
    O   30.214001   24.555000   24.087000
$end

$rem
   JOBTYPE           SP
   METHOD            wB97X-D
   BASIS             def2-SVPD
   CIS_N_ROOTS       7
   CIS_SINGLETS      true
   CIS_TRIPLETS      false
   RPA               true
   EFP               true
   EFP_FRAGMENTS_ONLY   false
   EFP_COORD_XYZ     true
   SCF_ALGORITHM     RCA_DIIS
   THRESH            14
   PURECART          1111
   VARTHRESH         0
   INCFOCK           0
   MEM_TOTAL         16000   ! Specify memory in megabytes (16 GB)
$end

$efp_fragments
choline_u
   A01C1     22.156000    30.417000    31.671000
   A02H2     23.065001    30.709000    31.143000
   A03H3     22.329000    30.379000    32.748001
octanoate_u
   A01C1     23.230000    31.836000    38.396999
   A02H2     23.862000    31.579000    39.255001
   A03H3     22.796000    30.900999    38.023998
octanoate_u
   A01C1     26.433001    34.216000    44.223999
   A02H2     27.096001    33.445999    43.813999
   A03H3     27.014000    35.092999    44.532001
octanoate_u
   A01C1     31.037001    39.411999    39.873001
   A02H2     31.622000    40.306000    40.119999
   A03H3     31.782000    38.608002    39.886002
octanoate_u
   A01C1     35.082001    31.579000    24.141001
   A02H2     34.181000    31.091000    23.752001
   A03H3     35.787998    31.013000    23.523001
octanoate_u
   A01C1     37.349998    30.384001    20.291000
   A02H2     37.019001    31.427999    20.330999
   A03H3     37.535000    30.033001    21.312000
choline_u
   A01C1     27.985001    32.818001    35.766998
   A02H2     28.938999    33.348000    35.743999
   A03H3     27.039000    33.351002    35.868000
choline_u
   A01C1     33.973999    41.403999    27.903000
   A02H2     34.080002    41.214001    26.834000
   A03H3     32.993999    41.200001    28.337000
octanoate_u
   A01C1     36.212002    31.044001    30.388000
   A02H2     36.812000    31.209000    29.486000
   A03H3     36.743000    31.179001    31.337000
octanoate_u
   A01C1     37.375999    33.118999    34.810001
   A02H2     37.174000    33.813000    35.633999
   A03H3     37.665001    32.167999    35.271999
choline_u
   A01C1     25.458000    22.483000    24.693001
   A02H2     25.045000    23.336000    24.150999
   A03H3     25.165001    21.610001    24.108000
choline_u
   A01C1     20.750999    15.843000    35.611000
   A02H2     21.420000    16.697001    35.724998
   A03H3     20.530001    15.605000    34.569000
octanoate_u
   A01C1     26.441000    27.900999    45.688000
   A02H2     26.062000    28.441999    46.563999
   A03H3     27.535000    27.974001    45.705002
choline_u
   A01C1     33.998001    36.259998    34.945000
   A02H2     34.185001    35.771000    35.902000
   A03H3     33.000000    36.685001    34.827000
choline_u
   A01C1     31.961000    30.077000    16.712999
   A02H2     32.436001    29.171000    17.091999
   A03H3     30.879000    30.059999    16.570999
choline_u
   A01C1     33.139999    36.120998    22.900000
   A02H2     33.679001    37.042999    22.674000
   A03H3     33.644001    35.541000    23.674000
octanoate_u
   A01C1     23.812000    25.427000    32.028000
   A02H2     23.730000    25.712999    33.082001
   A03H3     23.334000    24.445000    31.933001
octanoate_u
   A01C1     32.872002    42.282001    34.841000
   A02H2     31.981001    42.546001    35.422001
   A03H3     32.766998    41.202000    34.685001
choline_u
   A01C1     26.480000    39.012001    39.951000
   A02H2     26.577000    38.173000    40.641998
   A03H3     27.476000    39.451000    39.875999
choline_u
   A01C1     38.063000    34.070000    26.320999
   A02H2     37.368999    33.252998    26.115999
   A03H3     38.966999    33.976002    25.719000
choline_u
   A01C1     25.044001    36.417000    27.851000
   A02H2     23.996000    36.672001    27.688000
   A03H3     25.318001    37.147999    28.614000
octanoate_u
   A01C1     25.506001    38.021000    31.495001
   A02H2     25.809000    37.320000    30.709000
   A03H3     24.812000    38.804001    31.167999
octanoate_u
   A01C1     31.027000    19.851000    22.677000
   A02H2     30.745001    19.055000    23.375000
   A03H3     30.101999    20.343000    22.356001
octanoate_u
   A01C1     22.172001    27.096001    38.048000
   A02H2     22.938000    26.658001    37.397999
   A03H3     22.681999    27.983999    38.437000
choline_u
   A01C1     32.896999    29.368999    44.321999
   A02H2     32.117001    29.363001    45.084999
   A03H3     33.570000    30.198000    44.544998
octanoate_u
   A01C1     23.027000    21.625999    30.333000
   A02H2     22.586000    22.273001    31.100000
   A03H3     24.121000    21.576000    30.318001
octanoate_u
   A01C1     25.444000    23.229000    19.197001
   A02H2     25.187000    22.750000    18.245001
   A03H3     25.962999    24.160000    18.938999
octanoate_u
   A01C1     22.312000    28.455999    26.723000
   A02H2     21.434999    28.924000    27.184999
   A03H3     22.736000    29.139999    25.979000
choline_u
   A01C1     30.077000    26.106001    36.556000
   A02H2     29.344999    26.691000    35.997002
   A03H3     30.039000    25.063000    36.237000
octanoate_u
   A01C1     23.014999    23.686001    35.764999
   A02H2     23.125999    24.774000    35.838001
   A03H3     23.325001    23.301001    34.786999
choline_u
   A01C1     30.884001    32.574001    44.119999
   A02H2     30.900000    31.973000    45.030998
   A03H3     29.917999    32.532001    43.615002
choline_u
   A01C1     31.733999    24.754999    30.677000
   A02H2     32.573002    25.313999    30.260000
   A03H3     30.840000    25.372000    30.566999
octanoate_u
   A01C1     21.864000    31.652000    44.653999
   A02H2     22.958000    31.704000    44.640999
   A03H3     21.775000    30.766001    45.293999
choline_u
   A01C1     35.313999    26.069000    22.952000
   A02H2     35.507999    26.639000    23.862000
   A03H3     35.641998    26.635000    22.079000
choline_u
   A01C1     27.601000    29.577999    24.195999
   A02H2     28.485001    29.822001    23.606001
   A03H3     28.020000    29.243000    25.146000
octanoate_u
   A01C1     25.313999    41.598999    34.408001
   A02H2     25.888000    41.706001    33.480000
   A03H3     24.993999    40.556000    34.507999
octanoate_u
   A01C1     38.236000    24.739000    30.292000
   A02H2     38.348999    24.617001    29.208000
   A03H3     37.886002    23.761000    30.639999
choline_u
   A01C1     31.611000    33.526001    40.620998
   A02H2     32.259998    33.021999    41.338001
   A03H3     31.931999    34.518002    40.299000
octanoate_u
   A01C1     39.362999    29.687000    28.285000
   A02H2     40.325001    29.344999    28.683001
   A03H3     38.618000    29.587999    29.083000
choline_u
   A01C1     28.629000    36.513000    18.041000
   A02H2     29.694000    36.382000    18.239000
   A03H3     28.308001    36.043999    17.110001
octanoate_u
   A01C1     27.610001    28.565001    18.933001
   A02H2     27.844000    29.427999    19.566000
   A03H3     28.469999    27.886000    18.915001
octanoate_u
   A01C1     30.148001    19.527000    32.355000
   A02H2     29.169001    19.143999    32.665001
   A03H3     30.058001    19.924000    31.337000
octanoate_u
   A01C1     25.236000    39.186001    21.962000
   A02H2     25.298000    39.356998    20.881001
   A03H3     24.417999    39.791000    22.370001
choline_u
   A01C1     34.403999    21.954000    33.858002
   A02H2     34.383999    22.478001    32.901001
   A03H3     34.741001    20.917000    33.866001
choline_u
   A01C1     28.429001    25.601000    43.033001
   A02H2     27.796000    26.306000    43.573002
   A03H3     27.902000    24.646000    43.026001
choline_u
   A01C1     31.197001    22.743000    18.752001
   A02H2     31.846001    21.872999    18.643999
   A03H3     30.993999    22.886000    19.813999
choline_u
   A01C1     35.980000    18.576000    27.514999
   A02H2     35.801998    17.726000    26.855000
   A03H3     36.667999    19.271000    27.028999
octanoate_u
   A01C1     27.613001    38.820000    27.906000
   A02H2     27.337000    38.118000    28.701000
   A03H3     27.330999    38.252998    27.011999
$end

jherbert · March 3, 2024, 3:40pm

I assume (?) that you have generated the appropriate fragments and placed them in $QCAUX/fraglib ? Since I don’t have the appropriate fragments in the library, my job fails with a reasonably obvious error message from the operating system:

LIBEFP LOG: unable to open file ./choline_u.efp
LIBEFP: File not found.

(Error message suggests that putting the .efp files in same directory as Q-Chem input would work also.) I can’t diagnose this any further without those files, so you’ll either need to contact Q-Chem support or else construct an example that uses the fragments that are available in $QCAUX/fraglib.

dlsenal94w · March 3, 2024, 4:20pm

QChem 6.1 manual suggested that I can place the .efp files in the working directory as long as the file name matches the fragment name.

“The user-defined parameter (.efp) files should be located in the working directory; the name of the .efp file should match exactly the name of the fragment”

May be this might work if I place the files in qcaux/fraglib. Unfortunately I do not have admin access to copy the files to usr/local. Is there anyway I could share the files with you to validate the formatting?

Thanks!

jherbert · March 3, 2024, 4:33pm

are you calling the files, e.g., choline_u.efp ? My error message suggests it is looking for those in the same directory the input file (hence the ./choline_u.efp).

You can look up my email address if you want, I am pretty easy to find.

dlsenal94w · March 3, 2024, 4:41pm

Yes I am calling the files as it is and have them in my working directory.

choline_u.efp
octanoate_u.efp

Thanks for helping me out with this. I have emailed you the files for further validation.

jherbert · March 3, 2024, 5:06pm

It is crashing for me in trying to read those input files, I am not sure why (but I am not very familiar with this part of the code). I suggest that you contact Q-Chem users support. It’s a different error message as compared to when the .efp files were absent, so I think Q-Chem is finding your .efp files but somehow they are not in the format that is expected. I do notice there are some sections that don’t seem to be present in the library .efp files; I wonder if Q-Chem’s reading of the inputs may have become out of date with how GAMESS generates the .efp files?

In any case, I think this is beyond my bandwidth to diagnose. Unless someone else chimes in with a better idea, please contact Q-Chem user support.

dlsenal94w · March 3, 2024, 6:25pm

Thanks for your help. I also think I have to refine the formatting of my files. Although there’s a perl script to convert gamess formatted files to qchem format it does output a weird structure. I will write to qchem support and see what is needed to be done.

kyliu · March 6, 2024, 6:01am

Hello dlsenal94w,

Currently, Q-Chem does not support DIPOLE-QUADRUPOLE DYNAMIC POLARIZABLE POINTS. If you remove that section from .efp, you should be able to run it without any issues.

jherbert · March 6, 2024, 11:33am

Thanks, Kuan-Yu. I’ve added a note to the section of the manual on user-defined EFP fragments, to indicate this is not available and needs to be removed from .efp file. Should show up in manual for 6.2 release.

dlsenal94w · March 6, 2024, 9:42pm

Thanks everyone. This minor modification worked. However, with this I am getting the following error. I referred to the manual and I couldn’t find any such parameter to change.

LIBEFP: Polarization SCF procedure did not converge.
Error: in the serial run

jherbert · March 6, 2024, 10:30pm

Check for steric clashes in your system and perhaps consider turning off self-consistent polarization (EFP_DIRECT_POLARIZATION_DRIVER).

dlsenal94w · March 11, 2024, 6:21pm

Thanks @jherbert for suggestion. This indeed worked, but I’m concerned because each SCF iteration gives a positive energy. When I used a smaller basis (STO-3G) for the solvent ([choline][octanoate]) instead of EFPs, the energies were negative. I followed the manual, so I’m wondering if I missed something in the EFP setup or QChem input.

 Nuclear Repulsion Energy =        8015.52993846 hartrees
 There are      209 alpha and      209 beta electrons

 Q-Chem warning in module forms1/BasisType.C, line 2988:

 You are not using the predefined 5D/6D in this basis set.

 Requested basis set is def2-SVPD
 There are 616 shells and 1468 basis functions

 Total QAlloc Memory Limit  16000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB

 A cutoff of  1.0D-14 yielded 112708 shell pairs
 There are    628140 function pairs (    728658 Cartesian)
 Smallest overlap matrix eigenvalue = 4.60E-06

 Compute EFP multipole integrals 

 Compute EFP polarization integrals 

 Scale SEOQF with 1.000000e-03/1.000000e-03/1.000000e-03

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =    -0.0000000141 hartrees
 Adding 23962 external point charges to one-electron Hamiltonian
 Nucleus-charge energy    = -7513.0281009865 hartrees
 Charge-charge energy     =  6849.8702288831 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 416.000000 electrons
 Long-range K will be added via erf
 Coulomb attenuation parameter = 0.2 bohr**(-1)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Relaxed Constraint Minimization + Pulay DIIS
 Exchange:     0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
 Correlation:  1.0000 wB97X-D
 Using SG-2 standard quadrature grid
 Dispersion:   Grimme D
 SCF converges when DIIS error is below 1.0E-08

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

 Compute EFP multipole integrals 

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    2620.0465655495      1.84E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    2    2192.4609396065      5.84E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    3    1326.6585638942      2.24E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC 1650.737509 1088.514615 1326.658564 
Recomputing EXC 2138.986581 1326.658564 1326.658564 
Recomputing EXC 2138.986581 1326.658564 1326.658564 
    4    2138.9865810342      2.93E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC 3569.270978 1332.023789 2138.986581 
Recomputing EXC 4774.037983 2110.176318 2138.986581 
Recomputing EXC 4919.930980 2138.986581 2138.986581 
    5    4919.9309802547      4.64E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC 4832.751114 3381.717549 4919.930980 
Recomputing EXC 5836.903523 4507.720929 4919.930980 
Recomputing EXC 6888.404333 4912.115066 4919.930980 
    6    6888.4043332194      5.26E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    7    5520.8332769171      2.67E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    8    3512.3016835891      2.23E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    9    3281.1034859753      1.35E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   10    3056.7510191971      3.72E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   11    2595.5035923013      3.13E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC 3009.794405 1553.930895 2595.503592 
Recomputing EXC 3647.623657 2320.489501 2595.503592 
Recomputing EXC 4095.552489 2401.545744 2595.503592 
   12    4095.5524888504      3.83E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   13    3545.5047203161      2.45E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   14    1786.1357706770      1.94E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC 2213.362590 1231.779092 1786.135771 
Recomputing EXC 3368.825488 1780.093300 1786.135771 
Recomputing EXC 3368.825488 1780.093300 1786.135771 
   15    3368.8254879499      3.03E-02

jherbert · March 11, 2024, 11:11pm

That does seem bad. Is this QM/EFP or EFP only? If the former, I’d be conscientious about what the QM basis set is (something not too large, else you might get overpolarization problems). If it’s EFP only… I don’t know. Either way, I’m not sure that I’m able to diagnose this.

dlsenal94w · March 18, 2024, 2:53pm

Hi @jherbert ,
I managed to identify an issue with my input file with excess point charges surrounding in the QM region. Once I fixed the total charge to be zero, energies returned back to negative. However, I would still like to know about the following phrasing because I couldn’t find any material relevant to the origin of it.

“Recomputing EXC”

I have a feeling it has something to do with the exchange repulsion term though it seems my energies jump high as soon as SCF iteration reaches “Recomputing EXC” segment. I have amended the first 30 cycles for your reference.

Current system has QM region with 94 atoms (charge -2). 44 EFP fragments. 1040 external charges summing up to zero.

Thanks!

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

 Compute EFP multipole integrals 

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1   -4609.6475501006      1.82E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    2   -4602.4990981261      6.13E-03

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -4429.553551 -4673.299008 -4602.499098 
Recomputing EXC -4363.873353 -4618.309152 -4602.499098 
Recomputing EXC -4350.995125 -4608.478527 -4602.499098 
    3   -4350.9951250292      1.57E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3835.371130 -4524.736902 -4350.995125 
Recomputing EXC -3601.945998 -4359.260726 -4350.995125 
Recomputing EXC -3577.455487 -4350.995125 -4350.995125 
    4   -3577.4554865164      3.74E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3082.704126 -3894.260649 -3577.455487 
Recomputing EXC -2696.268383 -3595.354886 -3577.455487 
Recomputing EXC -2628.631608 -3577.455487 -3577.455487 
    5   -2628.6316081914      4.11E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -2586.960948 -3101.397797 -2628.631608 
Recomputing EXC -2279.614943 -2744.237800 -2628.631608 
Recomputing EXC -2037.422911 -2633.379729 -2628.631608 
    6   -2037.4229109696      6.49E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    7   -2476.5450298227      3.50E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
    8   -3765.4230285545      1.71E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3762.539325 -4532.499999 -3765.423029 
Recomputing EXC -3453.679637 -4018.631166 -3765.423029 
Recomputing EXC -2787.411798 -3839.598885 -3765.423029 
    9   -2787.4117979857      2.39E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -2653.262077 -3760.867688 -2787.411798 
Recomputing EXC -1855.019132 -3007.367359 -2787.411798 
Recomputing EXC -1350.705587 -2791.222897 -2787.411798 
   10   -1350.7055871937      2.64E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   11   -1769.1417701999      1.51E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   12   -3720.6014524883      1.83E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3772.400323 -4382.385897 -3720.601452 
Recomputing EXC -3418.669617 -3920.063957 -3720.601452 
Recomputing EXC -3006.284168 -3748.567732 -3720.601452 
   13   -3006.2841678351      2.21E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -2975.775750 -3765.101674 -3006.284168 
Recomputing EXC -2428.499811 -3195.379351 -3006.284168 
Recomputing EXC -2011.217283 -3012.448483 -3006.284168 
   14   -2011.2172829948      2.48E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   15   -2451.3367023769      1.49E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   16   -3788.0770959117      1.91E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   17   -3944.3037648241      1.43E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3902.411276 -4454.835491 -3944.303765 
Recomputing EXC -3602.483256 -4150.017485 -3944.303765 
Recomputing EXC -3486.814345 -4085.567730 -3944.303765 
   18   -3486.8143454399      1.32E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3329.649085 -4064.554818 -3486.814345 
Recomputing EXC -2753.949912 -3617.715024 -3486.814345 
Recomputing EXC -2511.975476 -3495.109855 -3486.814345 
   19   -2511.9754755909      1.62E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   20   -3004.1469643161      1.20E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   21   -3967.0287844027      1.69E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   22   -4221.6385901743      1.02E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -4221.938231 -4462.848714 -4221.638590 
Recomputing EXC -4177.852886 -4430.110606 -4221.638590 
Recomputing EXC -4177.852886 -4430.110606 -4221.638590 
   23   -4177.8528855691      1.43E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3322.879399 -4480.233124 -4177.852886 
Recomputing EXC -2869.220157 -4191.401171 -4177.852886 
Recomputing EXC -2825.298616 -4177.852886 -4177.852886 
   24   -2825.2986163070      1.42E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   25   -3117.8662591516      1.34E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   26   -3763.6595178972      1.50E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   27   -4229.5836090352      1.27E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3990.400703 -4451.599457 -4229.583609 
Recomputing EXC -3625.796967 -4267.879222 -4229.583609 
Recomputing EXC -3625.796967 -4267.879222 -4229.583609 
   28   -3625.7969673653      1.00E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3262.985414 -4064.421905 -3625.796967 
Recomputing EXC -2750.605303 -3672.298500 -3625.796967 
Recomputing EXC -2598.824938 -3625.796967 -3625.796967 
   29   -2598.8249384354      1.20E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   30   -2667.1044228363      7.95E-03

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   31   -3774.0407371496      1.40E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   32   -4025.8854103056      1.12E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -4003.434844 -4324.330489 -4025.885410 
Recomputing EXC -3886.072251 -4121.125429 -4025.885410 
Recomputing EXC -3807.907292 -4066.053698 -4025.885410 
   33   -3807.9072919392      1.30E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -3087.583076 -4144.908148 -3807.907292 
Recomputing EXC -2612.261769 -3821.569715 -3807.907292 
Recomputing EXC -2556.851579 -3807.907292 -3807.907292 
   34   -2556.8515786057      1.89E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
Recomputing EXC -2483.183611 -3075.735044 -2556.851579 
Recomputing EXC -2122.178591 -2684.426823 -2556.851579 
Recomputing EXC -1885.396249 -2565.662679 -2556.851579 
   35   -1885.3962488061      2.43E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   36   -2262.5332804876      1.57E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals 
   37   -3736.9570540106      1.66E-02

 Compute EFP polarization integrals 

 Compute EFP polarization integrals