Optimization using gen basis set failing before SCF calculation

Questions
#1

Hi everyone. Apologies if this question is trivial, I am relatively new to using QChem.

I am attempting an optimization of a platinum complex using a standard basis and ECP for Pt and a user defined basis set for the remaining atoms. The calculation seems to be failing before starting the SCF calculation and the slurm error is unhelpful. Any help is greatly appreciated.

I will paste the relevant rem section, output and slurm info below:

$rem
BASIS = gen
PURECART = 111
ECP = gen
GUI = 2
JOB_TYPE = Optimization
GEOM_OPT_MAX_CYCLES = 1000
METHOD = wB97MV
SCF_CONVERGENCE = 8
SCF_MAX_CYCLES = 400
MEM_TOTAL = 5000
MEM_STATIC = 1000
$end

$basis
Pt 1
LACVP

H 0
S 1 1.00
7.977000D-01 1.000000D+00
S 1 1.00
2.581000D-01 1.000000D+00
S 6 1.00
8.264000D+01 2.006000D-03
1.241000D+01 1.534300D-02
2.824000D+00 7.557900D-02
7.977000D-01 2.568750D-01
2.581000D-01 4.973680D-01
8.989000D-02 2.961330D-01
S 1 1.00
8.989000D-02 1.000000D+00
S 1 1.00
0.0236300 1.0000000
P 1 1.00
2.292000D+00 1.000000D+00
P 1 1.00
8.380000D-01 1.000000D+00
P 1 1.00
2.920000D-01 1.000000D+00
P 1 1.00
0.0848000 1.0000000
D 1 1.00
2.062000D+00 1.000000D+00
D 1 1.00
6.620000D-01 1.000000D+00
D 1 1.00
0.1900000 1.0000000
F 1 1.00
1.397000D+00 1.0000000
F 1 1.00
0.3600000 1.0000000

C 0
S 12 1.00
3.398000D+04 9.100000D-05
5.089000D+03 7.040000D-04
1.157000D+03 3.693000D-03
3.266000D+02 1.536000D-02
1.061000D+02 5.292900D-02
3.811000D+01 1.470430D-01
1.475000D+01 3.056310D-01
6.035000D+00 3.993450D-01
2.530000D+00 2.170510D-01
7.355000D-01 1.589400D-02
2.905000D-01 -3.084000D-03
1.111000D-01 9.780000D-04
S 1 1.00
7.355000D-01 1.000000D+00
S 1 1.00
2.905000D-01 1.000000D+00
S 12 1.00
3.398000D+04 -1.900000D-05
5.089000D+03 -1.510000D-04
1.157000D+03 -7.850000D-04
3.266000D+02 -3.324000D-03
1.061000D+02 -1.151200D-02
3.811000D+01 -3.416000D-02
1.475000D+01 -7.717300D-02
6.035000D+00 -1.414930D-01
2.530000D+00 -1.180190D-01
7.355000D-01 2.738060D-01
2.905000D-01 5.865100D-01
1.111000D-01 2.854300D-01
S 1 1.00
1.111000D-01 1.000000D+00
S 1 1.00
0.0414500 1.0000000
P 1 1.00
8.132000D-01 1.000000D+00
P 6 1.00
3.451000D+01 5.378000D-03
7.915000D+00 3.613200D-02
2.368000D+00 1.424930D-01
8.132000D-01 3.421500D-01
2.890000D-01 4.638640D-01
1.007000D-01 2.500280D-01
P 1 1.00
2.890000D-01 1.000000D+00
P 1 1.00
1.007000D-01 1.000000D+00
P 1 1.00
0.0321800 1.0000000
D 1 1.00
1.848000D+00 1.000000D+00
D 1 1.00
6.490000D-01 1.000000D+00
D 1 1.00
2.280000D-01 1.000000D+00
D 1 1.00
0.0766000 1.0000000
F 1 1.00
1.419000D+00 1.000000D+00
F 1 1.00
4.850000D-01 1.000000D+00
F 1 1.00
0.1870000 1.0000000
G 1 1.00
1.011000D+00 1.0000000
G 1 1.00
0.4240000 1.0000000

N 0
S 12 1.00
4.584000D+04 9.200000D-05
6.868000D+03 7.170000D-04
1.563000D+03 3.749000D-03
4.424000D+02 1.553200D-02
1.443000D+02 5.314600D-02
5.218000D+01 1.467870D-01
2.034000D+01 3.046630D-01
8.381000D+00 3.976840D-01
3.529000D+00 2.176410D-01
1.054000D+00 1.696300D-02
4.118000D-01 -2.745000D-03
1.552000D-01 9.530000D-04
S 1 1.00
1.054000D+00 1.000000D+00
S 1 1.00
4.118000D-01 1.000000D+00
S 12 1.00
4.584000D+04 -2.000000D-05
6.868000D+03 -1.590000D-04
1.563000D+03 -8.240000D-04
4.424000D+02 -3.478000D-03
1.443000D+02 -1.196600D-02
5.218000D+01 -3.538800D-02
2.034000D+01 -8.007700D-02
8.381000D+00 -1.467220D-01
3.529000D+00 -1.163600D-01
1.054000D+00 2.799190D-01
4.118000D-01 5.854810D-01
1.552000D-01 2.840280D-01
S 1 1.00
1.552000D-01 1.000000D+00
S 1 1.00
0.0546400 1.0000000
P 1 1.00
1.182000D+00 1.000000D+00
P 6 1.00
4.933000D+01 5.533000D-03
1.137000D+01 3.796200D-02
3.435000D+00 1.490280D-01
1.182000D+00 3.489220D-01
4.173000D-01 4.589720D-01
1.428000D-01 2.449230D-01
P 1 1.00
4.173000D-01 1.000000D+00
P 1 1.00
1.428000D-01 1.000000D+00
P 1 1.00
0.0440200 1.0000000
D 1 1.00
2.837000D+00 1.000000D+00
D 1 1.00
9.680000D-01 1.000000D+00
D 1 1.00
3.350000D-01 1.000000D+00
D 1 1.00
0.1110000 1.0000000
F 1 1.00
2.027000D+00 1.000000D+00
F 1 1.00
6.850000D-01 1.000000D+00
F 1 1.00
0.2450000 1.0000000
G 1 1.00
1.427000D+00 1.0000000
G 1 1.00
0.5590000 1.0000000

O 0
S 12 1.00
6.142000D+04 9.000000D-05
9.199000D+03 6.980000D-04
2.091000D+03 3.664000D-03
5.909000D+02 1.521800D-02
1.923000D+02 5.242300D-02
6.932000D+01 1.459210D-01
2.697000D+01 3.052580D-01
1.110000D+01 3.985080D-01
4.682000D+00 2.169800D-01
1.428000D+00 1.759400D-02
5.547000D-01 -2.502000D-03
2.067000D-01 9.540000D-04
S 1 1.00
1.428000D+00 1.000000D+00
S 1 1.00
5.547000D-01 1.000000D+00
S 12 1.00
6.142000D+04 -2.000000D-05
9.199000D+03 -1.590000D-04
2.091000D+03 -8.290000D-04
5.909000D+02 -3.508000D-03
1.923000D+02 -1.215600D-02
6.932000D+01 -3.626100D-02
2.697000D+01 -8.299200D-02
1.110000D+01 -1.520900D-01
4.682000D+00 -1.153310D-01
1.428000D+00 2.889790D-01
5.547000D-01 5.861280D-01
2.067000D-01 2.776240D-01
S 1 1.00
2.067000D-01 1.000000D+00
S 1 1.00
0.0695900 1.0000000
P 1 1.00
1.531000D+00 1.000000D+00
P 6 1.00
6.342000D+01 6.044000D-03
1.466000D+01 4.179900D-02
4.459000D+00 1.611430D-01
1.531000D+00 3.567310D-01
5.302000D-01 4.483090D-01
1.750000D-01 2.449400D-01
P 1 1.00
5.302000D-01 1.000000D+00
P 1 1.00
1.750000D-01 1.000000D+00
P 1 1.00
0.0534800 1.0000000
D 1 1.00
3.775000D+00 1.000000D+00
D 1 1.00
1.300000D+00 1.000000D+00
D 1 1.00
4.440000D-01 1.000000D+00
D 1 1.00
0.1540000 1.0000000
F 1 1.00
2.666000D+00 1.000000D+00
F 1 1.00
8.590000D-01 1.000000D+00
F 1 1.00
0.3240000 1.0000000
G 1 1.00
1.846000D+00 1.0000000
G 1 1.00
0.7140000 1.0000000

P 0
S 16 1.00
6.152000D+05 2.474500D-05
9.212000D+04 1.924650D-04
2.095000D+04 1.012020D-03
5.920000D+03 4.272610D-03
1.922000D+03 1.541610D-02
6.880000D+02 4.859760D-02
2.650000D+02 1.300600D-01
1.082000D+02 2.745140D-01
4.622000D+01 3.854020D-01
2.023000D+01 2.559340D-01
7.859000D+00 3.912370D-02
3.547000D+00 -3.680100D-03
1.564000D+00 2.082110D-03
4.888000D-01 -7.884790D-04
2.266000D-01 4.540540D-04
9.331000D-02 -1.266400D-04
S 16 1.00
6.152000D+05 -6.722050D-06
9.212000D+04 -5.223110D-05
2.095000D+04 -2.753610D-04
5.920000D+03 -1.163070D-03
1.922000D+03 -4.242810D-03
6.880000D+02 -1.361140D-02
2.650000D+02 -3.851140D-02
1.082000D+02 -9.066430D-02
4.622000D+01 -1.665840D-01
2.023000D+01 -1.614470D-01
7.859000D+00 1.467810D-01
3.547000D+00 5.666820D-01
1.564000D+00 4.164330D-01
4.888000D-01 3.438440D-02
2.266000D-01 -7.806380D-03
9.331000D-02 1.922590D-03
S 1 1.00
4.888000D-01 1.000000D+00
S 1 1.00
2.266000D-01 1.000000D+00
S 16 1.00
6.152000D+05 1.847400D-06
9.212000D+04 1.433800D-05
2.095000D+04 7.572280D-05
5.920000D+03 3.192050D-04
1.922000D+03 1.168510D-03
6.880000D+02 3.742670D-03
2.650000D+02 1.068170D-02
1.082000D+02 2.526570D-02
4.622000D+01 4.792830D-02
2.023000D+01 4.770960D-02
7.859000D+00 -4.665250D-02
3.547000D+00 -2.349680D-01
1.564000D+00 -3.113370D-01
4.888000D-01 2.571090D-01
2.266000D-01 6.536550D-01
9.331000D-02 2.942120D-01
S 1 1.00
9.331000D-02 1.000000D+00
S 1 1.00
0.0354000 1.0000000
P 11 1.00
1.367000D+03 4.210150D-04
3.240000D+02 3.609850D-03
1.046000D+02 1.892170D-02
3.937000D+01 7.055600D-02
1.626000D+01 1.881570D-01
7.056000D+00 3.387090D-01
3.130000D+00 3.819430D-01
1.394000D+00 1.952610D-01
5.179000D-01 1.994160D-02
2.032000D-01 -1.351210D-03
7.698000D-02 5.171440D-04
P 1 1.00
5.179000D-01 1.000000D+00
P 1 1.00
2.032000D-01 1.000000D+00
P 11 1.00
1.367000D+03 -1.008270D-04
3.240000D+02 -8.544990D-04
1.046000D+02 -4.571160D-03
3.937000D+01 -1.703270D-02
1.626000D+01 -4.752040D-02
7.056000D+00 -8.527860D-02
3.130000D+00 -1.096760D-01
1.394000D+00 -1.611810D-02
5.179000D-01 3.228930D-01
2.032000D-01 5.457380D-01
7.698000D-02 2.685380D-01
P 1 1.00
7.698000D-02 1.000000D+00
P 1 1.00
0.0272000 1.0000000
D 1 1.00
3.343000D+00 1.000000D+00
D 1 1.00
8.070000D-01 1.000000D+00
D 1 1.00
3.650000D-01 1.000000D+00
D 1 1.00
1.540000D-01 1.000000D+00
D 1 1.00
5.700000D-02 1.000000D+00
F 1 1.00
7.030000D-01 1.000000D+00
F 1 1.00
2.800000D-01 1.000000D+00
F 1 1.00
0.1090000 1.0000000
G 1 1.00
5.970000D-01 1.0000000
G 1 1.00
0.2500000 1.0000000

S 0
S 16 1.00
7.278000D+05 2.360250D-05
1.090000D+05 1.834820D-04
2.480000D+04 9.642780D-04
7.014000D+03 4.065370D-03
2.278000D+03 1.469730D-02
8.147000D+02 4.650810D-02
3.134000D+02 1.255080D-01
1.277000D+02 2.684330D-01
5.448000D+01 3.848090D-01
2.385000D+01 2.653720D-01
9.428000D+00 4.373260D-02
4.290000D+00 -3.788070D-03
1.909000D+00 2.180830D-03
6.270000D-01 -8.369440D-04
2.873000D-01 4.480880D-04
1.172000D-01 -1.252930D-04
S 16 1.00
7.278000D+05 -6.521790D-06
1.090000D+05 -5.066310D-05
2.480000D+04 -2.668330D-04
7.014000D+03 -1.126010D-03
2.278000D+03 -4.111860D-03
8.147000D+02 -1.324540D-02
3.134000D+02 -3.770040D-02
1.277000D+02 -8.985540D-02
5.448000D+01 -1.670980D-01
2.385000D+01 -1.693540D-01
9.428000D+00 1.278240D-01
4.290000D+00 5.648620D-01
1.909000D+00 4.317670D-01
6.270000D-01 3.893980D-02
2.873000D-01 -7.302600D-03
1.172000D-01 1.923270D-03
S 1 1.00
6.270000D-01 1.000000D+00
S 1 1.00
2.873000D-01 1.000000D+00
S 16 1.00
7.278000D+05 1.894060D-06
1.090000D+05 1.469480D-05
2.480000D+04 7.754600D-05
7.014000D+03 3.265090D-04
2.278000D+03 1.196860D-03
8.147000D+02 3.847990D-03
3.134000D+02 1.105390D-02
1.277000D+02 2.646450D-02
5.448000D+01 5.087710D-02
2.385000D+01 5.300300D-02
9.428000D+00 -4.255180D-02
4.290000D+00 -2.508530D-01
1.909000D+00 -3.331520D-01
6.270000D-01 2.637960D-01
2.873000D-01 6.668490D-01
1.172000D-01 2.884510D-01
S 1 1.00
1.172000D-01 1.000000D+00
S 1 1.00
0.0428000 1.0000000
P 11 1.00
1.546000D+03 4.411830D-04
3.664000D+02 3.775710D-03
1.184000D+02 1.983600D-02
4.453000D+01 7.420630D-02
1.838000D+01 1.973270D-01
7.965000D+00 3.518510D-01
3.541000D+00 3.786870D-01
1.591000D+00 1.709310D-01
6.205000D-01 1.515870D-02
2.420000D-01 6.719810D-05
9.014000D-02 4.054910D-04
P 1 1.00
6.205000D-01 1.000000D+00
P 11 1.00
1.546000D+03 -1.131100D-04
3.664000D+02 -9.585810D-04
1.184000D+02 -5.134710D-03
4.453000D+01 -1.926410D-02
1.838000D+01 -5.359800D-02
7.965000D+00 -9.603330D-02
3.541000D+00 -1.181830D-01
1.591000D+00 9.231940D-03
6.205000D-01 3.588410D-01
2.420000D-01 5.258180D-01
9.014000D-02 2.488720D-01
P 1 1.00
2.420000D-01 1.000000D+00
P 1 1.00
9.014000D-02 1.000000D+00
P 1 1.00
0.0317000 1.0000000
D 1 1.00
4.159000D+00 1.000000D+00
D 1 1.00
1.019000D+00 1.000000D+00
D 1 1.00
4.640000D-01 1.000000D+00
D 1 1.00
1.940000D-01 1.000000D+00
D 1 1.00
7.220000D-02 1.000000D+00
F 1 1.00
8.690000D-01 1.000000D+00
F 1 1.00
3.350000D-01 1.000000D+00
F 1 1.00
0.1400000 1.0000000
G 1 1.00
6.830000D-01 1.0000000
G 1 1.00
0.2970000 1.0000000

$end

$ecp
Pt 1
fit-LACVP

$end

Out:

Molecular Point Group C1 NOp = 1
Largest Abelian Subgroup C1 NOp = 1
Nuclear Repulsion Energy = 10313.19144357 hartrees
There are 226 alpha and 226 beta electrons
Requested basis set is non-standard
There are 1768 shells and 6630 basis functions

Total QAlloc Memory Limit 5000 MB
Mega-Array Size 978 MB
MEM_STATIC part 1000 MB
A cutoff of 1.0D-11 yielded 931245 shell pairs
There are 10433765 function pairs ( 15889140 Cartesian)
Requested basis set is non-standard
Compound shells will be simplified
There are 1768 shells and 6630 basis functions
A cutoff of 1.0D-11 yielded 931245 shell pairs
There are 10433765 function pairs ( 15889140 Cartesian)

Slurm:

exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
/opt/nesi/mahuika/QChem/5.4.2-MPICH3/bin/qchem: line 126: 172676 Bus error ${QCPROG_S} ${inp} ${scr}
Error in Q-Chem run part 1

#2

this is hard for me to diagnose without a full input file including $molecule section, so please paste a full input that demonstrates the problem. Use the “preformatted text” button (looks like </>) so that special characters like asterisks don’t get deleted.

With the following toy molecule, the calculation runs fine through a couple of optimization steps, using the latest Q-Chem trunk.

$molecule
0 1
  O    0.1174509    0.3050141   -0.0816490
  H    1.0251862    0.6804611    0.0434885
  H   -0.0766551   -0.1635558    0.7688617
 Pt   -1.0781694    1.8818051   -0.0631003
$end
#3

Hi,

Thank you for your reply and feedback. here is the imput for a small test system I am using to try an get this to work.

$molecule
0 1
  Pt  -0.0235960    0.0814905   -0.3381635
  P   -0.8152810   -2.1154183   -0.1106738
  P   -2.0778314    1.1609339    0.2464929
  S    2.0508908   -0.6758885   -1.2452221
  N    1.2234210    1.7186841   -0.7320704
  C   -4.2816901   -0.6108411    0.6711455
  H   -4.2964345   -0.7444224   -0.4054353
  C   -3.3723610    0.2713549    1.2644659
  C   -3.4020097    0.4622275    2.6518116
  H   -2.7168180    1.1622640    3.1185966
  N    3.5055019    1.7923564   -1.2857413
  C   -2.9795694    1.6161704   -1.3210820
  C    1.1280461   -4.9690248   -2.4105413
  H    0.9655802   -5.4846337   -3.3495046
  C   -3.3465051   -3.3376797   -0.7105049
  H   -3.2402284   -3.9093837    0.2040340
  C   -2.8927208    2.0038047   -3.7118039
  H   -2.3199552    2.0561462   -4.6301780
  C   -4.6816152   -2.6885679   -2.6246704
  H   -5.5909793   -2.7808233   -3.2070338
  C   -2.3588603   -2.4283586   -1.0965820
  C   -4.2662301    2.2557471   -3.7221705
  H   -4.7647685    2.5025931   -4.6523681
  C    1.5557916   -3.6154499   -0.0048694
  H    1.7333910   -3.0680799    0.9157355
  C    2.5017387   -4.5253912   -0.4714418
  H    3.4094229   -4.6956116    0.0956138
  C    0.1728921   -4.0610097   -1.9461703
  H   -0.7268977   -3.8798042   -2.5235495
  C   -4.3557704    1.8722212   -1.3348572
  H   -4.9319282    1.8036923   -0.4177441
  C   -1.8766011    2.7179343    1.2433612
  C   -2.5211399   -1.6693104   -2.2616018
  H   -1.7454360   -0.9691031   -2.5552511
  C   -2.6788583    4.8595935    2.0157960
  H   -3.4231284    5.6470578    1.9911461
  C   -5.2013740   -1.1414419    2.8466375
  H   -5.9056484   -1.6924429    3.4590180
  C   -1.1039857   -2.6853535    1.6317734
  C   -4.9962081    2.1899627   -2.5340794
  H   -6.0627138    2.3833615   -2.5385577
  C   -1.2976587   -4.0444978    1.9137891
  H   -1.2693430   -4.7746861    1.1105106
  C   -1.0558971   -1.7569296    2.6728217
  H   -0.8578707   -0.7133761    2.4488945
  C   -4.3105853   -0.2445487    3.4385980
  H   -4.3218734   -0.0930955    4.5119112
  C    2.3861453    1.1366316   -1.1164365
  C   -2.2497505    1.6814742   -2.5155800
  H   -1.1826421    1.4712995   -2.5089363
  C    2.2893025   -5.2012902   -1.6754442
  H    3.0330668   -5.8985430   -2.0425732
  C   -1.4682686   -3.5254329    4.2687398
  H   -1.6108105   -3.8514627    5.2925746
  C   -2.8432395    3.7252415    1.2203021
  H   -3.7118224    3.6384784    0.5764494
  C   -0.7494516    2.8389118    2.0606812
  H    0.0179847    2.0696222    2.0383181
  C   -4.5055556   -3.4677916   -1.4780913
  H   -5.2755795   -4.1677389   -1.1741848
  C   -1.5523617    4.9846674    2.8303979
  H   -1.4184011    5.8740605    3.4351549
  C    0.3882450   -3.3870973   -0.7435078
  C   -0.5883504    3.9755150    2.8533735
  H    0.3021318    4.0830901    3.4609016
  C   -1.2443660   -2.1776038    3.9914965
  H   -1.2092451   -1.4527719    4.7965168
  C   -3.6863994   -1.7917439   -3.0203259
  H   -3.8153129   -1.1801498   -3.9058672
  C   -1.4876291   -4.4608476    3.2302033
  H   -1.6363699   -5.5122584    3.4468285
  C   -5.1888754   -1.3176802    1.4632178
  H   -5.8829543   -2.0034868    0.9905915
  H    1.0154855    2.6779950   -0.6564027
  H    4.3187652    1.3137329   -1.5663881
$end

$rem
   BASIS  =  gen
   PURECART = 111
   ECP  =  gen
   GUI  =  2
   JOB_TYPE  =  Optimization
   GEOM_OPT_MAX_CYCLES  =  1000
   METHOD  =  wB97MV
   SCF_CONVERGENCE  =  8
   SCF_MAX_CYCLES  =  400
   MEM_TOTAL  =  5000
   MEM_STATIC  =  1000
   THRESH = 14
   S2THRESH = 15
 $end

$basis
Pt    1
LACVP
****
H     0
S   1   1.00
      7.977000D-01           1.000000D+00
S   1   1.00
      2.581000D-01           1.000000D+00
S   6   1.00
      8.264000D+01           2.006000D-03
      1.241000D+01           1.534300D-02
      2.824000D+00           7.557900D-02
      7.977000D-01           2.568750D-01
      2.581000D-01           4.973680D-01
      8.989000D-02           2.961330D-01
S   1   1.00
      8.989000D-02           1.000000D+00
S   1   1.00
      0.0236300              1.0000000
P   1   1.00
      2.292000D+00           1.000000D+00
P   1   1.00
      8.380000D-01           1.000000D+00
P   1   1.00
      2.920000D-01           1.000000D+00
P   1   1.00
      0.0848000              1.0000000
D   1   1.00
      2.062000D+00           1.000000D+00
D   1   1.00
      6.620000D-01           1.000000D+00
D   1   1.00
      0.1900000              1.0000000
F   1   1.00
      1.397000D+00           1.0000000
F   1   1.00
      0.3600000              1.0000000
****
C     0
S   12   1.00
      3.398000D+04           9.100000D-05
      5.089000D+03           7.040000D-04
      1.157000D+03           3.693000D-03
      3.266000D+02           1.536000D-02
      1.061000D+02           5.292900D-02
      3.811000D+01           1.470430D-01
      1.475000D+01           3.056310D-01
      6.035000D+00           3.993450D-01
      2.530000D+00           2.170510D-01
      7.355000D-01           1.589400D-02
      2.905000D-01          -3.084000D-03
      1.111000D-01           9.780000D-04
S   1   1.00
      7.355000D-01           1.000000D+00
S   1   1.00
      2.905000D-01           1.000000D+00
S   12   1.00
      3.398000D+04          -1.900000D-05
      5.089000D+03          -1.510000D-04
      1.157000D+03          -7.850000D-04
      3.266000D+02          -3.324000D-03
      1.061000D+02          -1.151200D-02
      3.811000D+01          -3.416000D-02
      1.475000D+01          -7.717300D-02
      6.035000D+00          -1.414930D-01
      2.530000D+00          -1.180190D-01
      7.355000D-01           2.738060D-01
      2.905000D-01           5.865100D-01
      1.111000D-01           2.854300D-01
S   1   1.00
      1.111000D-01           1.000000D+00
S   1   1.00
      0.0414500              1.0000000
P   1   1.00
      8.132000D-01           1.000000D+00
P   6   1.00
      3.451000D+01           5.378000D-03
      7.915000D+00           3.613200D-02
      2.368000D+00           1.424930D-01
      8.132000D-01           3.421500D-01
      2.890000D-01           4.638640D-01
      1.007000D-01           2.500280D-01
P   1   1.00
      2.890000D-01           1.000000D+00
P   1   1.00
      1.007000D-01           1.000000D+00
P   1   1.00
      0.0321800              1.0000000
D   1   1.00
      1.848000D+00           1.000000D+00
D   1   1.00
      6.490000D-01           1.000000D+00
D   1   1.00
      2.280000D-01           1.000000D+00
D   1   1.00
      0.0766000              1.0000000
F   1   1.00
      1.419000D+00           1.000000D+00
F   1   1.00
      4.850000D-01           1.000000D+00
F   1   1.00
      0.1870000              1.0000000
G   1   1.00
      1.011000D+00           1.0000000
G   1   1.00
      0.4240000              1.0000000
****
N     0
S   12   1.00
      4.584000D+04           9.200000D-05
      6.868000D+03           7.170000D-04
      1.563000D+03           3.749000D-03
      4.424000D+02           1.553200D-02
      1.443000D+02           5.314600D-02
      5.218000D+01           1.467870D-01
      2.034000D+01           3.046630D-01
      8.381000D+00           3.976840D-01
      3.529000D+00           2.176410D-01
      1.054000D+00           1.696300D-02
      4.118000D-01          -2.745000D-03
      1.552000D-01           9.530000D-04
S   1   1.00
      1.054000D+00           1.000000D+00
S   1   1.00
      4.118000D-01           1.000000D+00
S   12   1.00
      4.584000D+04          -2.000000D-05
      6.868000D+03          -1.590000D-04
      1.563000D+03          -8.240000D-04
      4.424000D+02          -3.478000D-03
      1.443000D+02          -1.196600D-02
      5.218000D+01          -3.538800D-02
      2.034000D+01          -8.007700D-02
      8.381000D+00          -1.467220D-01
      3.529000D+00          -1.163600D-01
      1.054000D+00           2.799190D-01
      4.118000D-01           5.854810D-01
      1.552000D-01           2.840280D-01
S   1   1.00
      1.552000D-01           1.000000D+00
S   1   1.00
      0.0546400              1.0000000
P   1   1.00
      1.182000D+00           1.000000D+00
P   6   1.00
      4.933000D+01           5.533000D-03
      1.137000D+01           3.796200D-02
      3.435000D+00           1.490280D-01
      1.182000D+00           3.489220D-01
      4.173000D-01           4.589720D-01
      1.428000D-01           2.449230D-01
P   1   1.00
      4.173000D-01           1.000000D+00
P   1   1.00
      1.428000D-01           1.000000D+00
P   1   1.00
      0.0440200              1.0000000
D   1   1.00
      2.837000D+00           1.000000D+00
D   1   1.00
      9.680000D-01           1.000000D+00
D   1   1.00
      3.350000D-01           1.000000D+00
D   1   1.00
      0.1110000              1.0000000
F   1   1.00
      2.027000D+00           1.000000D+00
F   1   1.00
      6.850000D-01           1.000000D+00
F   1   1.00
      0.2450000              1.0000000
G   1   1.00
      1.427000D+00           1.0000000
G   1   1.00
      0.5590000              1.0000000
****
P     0
S   16   1.00
      6.152000D+05           2.474500D-05
      9.212000D+04           1.924650D-04
      2.095000D+04           1.012020D-03
      5.920000D+03           4.272610D-03
      1.922000D+03           1.541610D-02
      6.880000D+02           4.859760D-02
      2.650000D+02           1.300600D-01
      1.082000D+02           2.745140D-01
      4.622000D+01           3.854020D-01
      2.023000D+01           2.559340D-01
      7.859000D+00           3.912370D-02
      3.547000D+00          -3.680100D-03
      1.564000D+00           2.082110D-03
      4.888000D-01          -7.884790D-04
      2.266000D-01           4.540540D-04
      9.331000D-02          -1.266400D-04
S   16   1.00
      6.152000D+05          -6.722050D-06
      9.212000D+04          -5.223110D-05
      2.095000D+04          -2.753610D-04
      5.920000D+03          -1.163070D-03
      1.922000D+03          -4.242810D-03
      6.880000D+02          -1.361140D-02
      2.650000D+02          -3.851140D-02
      1.082000D+02          -9.066430D-02
      4.622000D+01          -1.665840D-01
      2.023000D+01          -1.614470D-01
      7.859000D+00           1.467810D-01
      3.547000D+00           5.666820D-01
      1.564000D+00           4.164330D-01
      4.888000D-01           3.438440D-02
      2.266000D-01          -7.806380D-03
      9.331000D-02           1.922590D-03
S   1   1.00
      4.888000D-01           1.000000D+00
S   1   1.00
      2.266000D-01           1.000000D+00
S   16   1.00
      6.152000D+05           1.847400D-06
      9.212000D+04           1.433800D-05
      2.095000D+04           7.572280D-05
      5.920000D+03           3.192050D-04
      1.922000D+03           1.168510D-03
      6.880000D+02           3.742670D-03
      2.650000D+02           1.068170D-02
      1.082000D+02           2.526570D-02
      4.622000D+01           4.792830D-02
      2.023000D+01           4.770960D-02
      7.859000D+00          -4.665250D-02
      3.547000D+00          -2.349680D-01
      1.564000D+00          -3.113370D-01
      4.888000D-01           2.571090D-01
      2.266000D-01           6.536550D-01
      9.331000D-02           2.942120D-01
S   1   1.00
      9.331000D-02           1.000000D+00
S   1   1.00
      0.0354000              1.0000000
P   11   1.00
      1.367000D+03           4.210150D-04
      3.240000D+02           3.609850D-03
      1.046000D+02           1.892170D-02
      3.937000D+01           7.055600D-02
      1.626000D+01           1.881570D-01
      7.056000D+00           3.387090D-01
      3.130000D+00           3.819430D-01
      1.394000D+00           1.952610D-01
      5.179000D-01           1.994160D-02
      2.032000D-01          -1.351210D-03
      7.698000D-02           5.171440D-04
P   1   1.00
      5.179000D-01           1.000000D+00
P   1   1.00
      2.032000D-01           1.000000D+00
P   11   1.00
      1.367000D+03          -1.008270D-04
      3.240000D+02          -8.544990D-04
      1.046000D+02          -4.571160D-03
      3.937000D+01          -1.703270D-02
      1.626000D+01          -4.752040D-02
      7.056000D+00          -8.527860D-02
      3.130000D+00          -1.096760D-01
      1.394000D+00          -1.611810D-02
      5.179000D-01           3.228930D-01
      2.032000D-01           5.457380D-01
      7.698000D-02           2.685380D-01
P   1   1.00
      7.698000D-02           1.000000D+00
P   1   1.00
      0.0272000              1.0000000
D   1   1.00
      3.343000D+00           1.000000D+00
D   1   1.00
      8.070000D-01           1.000000D+00
D   1   1.00
      3.650000D-01           1.000000D+00
D   1   1.00
      1.540000D-01           1.000000D+00
D   1   1.00
      5.700000D-02           1.000000D+00
F   1   1.00
      7.030000D-01           1.000000D+00
F   1   1.00
      2.800000D-01           1.000000D+00
F   1   1.00
      0.1090000              1.0000000
G   1   1.00
      5.970000D-01           1.0000000
G   1   1.00
      0.2500000              1.0000000
****
S     0
S   16   1.00
      7.278000D+05           2.360250D-05
      1.090000D+05           1.834820D-04
      2.480000D+04           9.642780D-04
      7.014000D+03           4.065370D-03
      2.278000D+03           1.469730D-02
      8.147000D+02           4.650810D-02
      3.134000D+02           1.255080D-01
      1.277000D+02           2.684330D-01
      5.448000D+01           3.848090D-01
      2.385000D+01           2.653720D-01
      9.428000D+00           4.373260D-02
      4.290000D+00          -3.788070D-03
      1.909000D+00           2.180830D-03
      6.270000D-01          -8.369440D-04
      2.873000D-01           4.480880D-04
      1.172000D-01          -1.252930D-04
S   16   1.00
      7.278000D+05          -6.521790D-06
      1.090000D+05          -5.066310D-05
      2.480000D+04          -2.668330D-04
      7.014000D+03          -1.126010D-03
      2.278000D+03          -4.111860D-03
      8.147000D+02          -1.324540D-02
      3.134000D+02          -3.770040D-02
      1.277000D+02          -8.985540D-02
      5.448000D+01          -1.670980D-01
      2.385000D+01          -1.693540D-01
      9.428000D+00           1.278240D-01
      4.290000D+00           5.648620D-01
      1.909000D+00           4.317670D-01
      6.270000D-01           3.893980D-02
      2.873000D-01          -7.302600D-03
      1.172000D-01           1.923270D-03
S   1   1.00
      6.270000D-01           1.000000D+00
S   1   1.00
      2.873000D-01           1.000000D+00
S   16   1.00
      7.278000D+05           1.894060D-06
      1.090000D+05           1.469480D-05
      2.480000D+04           7.754600D-05
      7.014000D+03           3.265090D-04
      2.278000D+03           1.196860D-03
      8.147000D+02           3.847990D-03
      3.134000D+02           1.105390D-02
      1.277000D+02           2.646450D-02
      5.448000D+01           5.087710D-02
      2.385000D+01           5.300300D-02
      9.428000D+00          -4.255180D-02
      4.290000D+00          -2.508530D-01
      1.909000D+00          -3.331520D-01
      6.270000D-01           2.637960D-01
      2.873000D-01           6.668490D-01
      1.172000D-01           2.884510D-01
S   1   1.00
      1.172000D-01           1.000000D+00
S   1   1.00
      0.0428000              1.0000000
P   11   1.00
      1.546000D+03           4.411830D-04
      3.664000D+02           3.775710D-03
      1.184000D+02           1.983600D-02
      4.453000D+01           7.420630D-02
      1.838000D+01           1.973270D-01
      7.965000D+00           3.518510D-01
      3.541000D+00           3.786870D-01
      1.591000D+00           1.709310D-01
      6.205000D-01           1.515870D-02
      2.420000D-01           6.719810D-05
      9.014000D-02           4.054910D-04
P   1   1.00
      6.205000D-01           1.000000D+00
P   11   1.00
      1.546000D+03          -1.131100D-04
      3.664000D+02          -9.585810D-04
      1.184000D+02          -5.134710D-03
      4.453000D+01          -1.926410D-02
      1.838000D+01          -5.359800D-02
      7.965000D+00          -9.603330D-02
      3.541000D+00          -1.181830D-01
      1.591000D+00           9.231940D-03
      6.205000D-01           3.588410D-01
      2.420000D-01           5.258180D-01
      9.014000D-02           2.488720D-01
P   1   1.00
      2.420000D-01           1.000000D+00
P   1   1.00
      9.014000D-02           1.000000D+00
P   1   1.00
      0.0317000              1.0000000
D   1   1.00
      4.159000D+00           1.000000D+00
D   1   1.00
      1.019000D+00           1.000000D+00
D   1   1.00
      4.640000D-01           1.000000D+00
D   1   1.00
      1.940000D-01           1.000000D+00
D   1   1.00
      7.220000D-02           1.000000D+00
F   1   1.00
      8.690000D-01           1.000000D+00
F   1   1.00
      3.350000D-01           1.000000D+00
F   1   1.00
      0.1400000              1.0000000
G   1   1.00
      6.830000D-01           1.0000000
G   1   1.00
      0.2970000              1.0000000
****
$end


$ecp
Pt    1
fit-LACVP
****
$end
#4

I guess “small” is subjective, this calculation is 4881 basis functions, which I would consider at least “sizable”. In any case, it’s just a memory issue. With latest Q-Chem, I get a helpful error message:

 Using SG-2 standard quadrature grid
 Nonlocal Correlation:  VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
 Grid used for NLC:  SG-1 standard quadrature
 Not enough memory for running nlc, which needs at least 9108 MB
 Please increase mem_total 
gen_scfman_exception: hamiltonian: algorithm selector failure

 Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 244:

 Error in gen_scfman

(It is possible that the error message is a recent addition or that the buffering in your OS gobbled it up as the job was crashing.) Bumping up MEM_TOTAL, I find that the job runs (or is running…)

#5

Thank you for your feedback. I will give it a try.

#6

Interesting, even with 48gb of mem and a mem total = 50000 the calculation wont progress past the SCF calculation. Perhaps a reduced level of theory for non important atoms is needed or is 48gb of mem smaller than I thought.

Output:

 There are 1305 shells and 4881 basis functions

 Total QAlloc Memory Limit  50000 MB
 Mega-Array Size       978 MB
 MEM_STATIC part      1000 MB

 -----------------------------------------------------------------------
                STARTING GEOMETRY OPTIMIZER USING LIBOPT3
                by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky
 -----------------------------------------------------------------------

              Initial Energy and Gradient Calculation
   -- Checking Topology for Ill-Behaving Coordinates --

 -------------------------------------------
   Coordinate       |  Removed | Additions 
 -------------------------------------------
	Bonds                     0          0
	Angles                    1          0
	Torsions                  4          4
	Co-Linear Type5s          0          4
	Co-Linear Type6s          0          4
 -------------------------------------------

 ** Ill-Behaving Topology Definitions (No action needed.) **

  Ill-Defined Angles Removed: 
   3   1   4

  Ill-Defined Torsions Removed: 
   3   1   4  48,   8   3   1   4,  12   3   1   4,  32   3   1   4

     Done Checking Topology
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      Pt     -0.1641797570    -1.3796303336     0.0924547324
    2      P      -1.6886950270     0.4033287053     0.0496150805
    3      P       1.8130866055    -0.0343995440     0.0048414173
    4      S      -1.9168780413    -2.9869763997    -0.1181659806
    5      N       0.6361202141    -3.3159835476     0.1183991862
    6      C       1.3399813173     2.7697812599    -0.2939077357
    7      H       1.0696190299     2.5477128536    -1.3208826314
    8      C       1.7818624913     1.7530322062     0.5594038613
    9      C       2.1690534700     2.0705212383     1.8675794407
   10      H       2.5358367314     1.2927894388     2.5294180090
   11      N      -0.4321827281    -5.3995091453     0.3121057040
   12      C       2.3932436267     0.0585975155    -1.7650264129
   13      C      -5.4229739237    -0.4678947314    -1.5331393656
   14      H      -5.9392172165    -0.3443477926    -2.4776650676
   15      C      -1.6826646347     2.9289602257    -1.3222321341
   16      H      -2.0958250596     3.3712228113    -0.4232194151
   17      C       2.3367012092    -0.8647989933    -4.0050032153
   18      H       1.9821947576    -1.6205152748    -4.6959656820
   19      C      -0.7849430016     3.1916468281    -3.5567312475
   20      H      -0.5338107633     3.8293583351    -4.3962893977
   21      C      -1.3988615843     1.5621487942    -1.3736615063
   22      C       3.1878473409     0.1504842926    -4.4464331061
   23      H       3.4949035955     0.1865961593    -5.4852562136
   24      C      -4.0771294697    -0.8097222800     0.8905448436
   25      H      -3.5427863794    -0.9662910288     1.8225494221
   26      C      -5.3783575512    -1.2842633704     0.7418332993
   27      H      -5.8607172679    -1.7978664766     1.5652157123
   28      C      -4.1195216669     0.0146087081    -1.3894255664
   29      H      -3.6327177524     0.5134792225    -2.2200723125
   30      C       3.2487170638     1.0731812108    -2.2105217377
   31      H       3.5904297327     1.8391930806    -1.5218935898
   32      C       3.2315459182    -0.6777839753     1.0209713000
   33      C      -0.8332397318     1.0061992524    -2.5272437530
   34      H      -0.6211489083    -0.0578828132    -2.5586054350
   35      C       5.5901776843    -0.8333867653     1.5104814915
   36      H       6.6182735611    -0.6033880823     1.2559916152
   37      C       1.6226925673     4.3938371300     1.4788409794
   38      H       1.5557516314     5.4149564578     1.8358404733
   39      C      -1.7952845496     1.4024515507     1.6099647190
   40      C       3.6430928611     1.1180808397    -3.5490678696
   41      H       4.3025725763     1.9085006430    -3.8884505430
   42      C      -2.8537089216     2.2989501415     1.8108214830
   43      H      -3.6253709727     2.4056159502     1.0542547874
   44      C      -0.8499014375     1.2024978231     2.6171063637
   45      H      -0.0610442568     0.4711717574     2.4714070588
   46      C       2.0857681185     3.3849899571     2.3250841888
   47      H       2.3832677760     3.6191134351     3.3408336014
   48      C      -0.4656759307    -4.1062331591     0.1173911547
   49      C       1.9366971151    -0.9104134340    -2.6685244746
   50      H       1.2625797997    -1.6926174301    -2.3269682799
   51      C      -6.0513370091    -1.1152955865    -0.4706595517
   52      H      -7.0585575297    -1.4972923077    -0.5877741600
   53      C      -1.9703826268     2.8433502419     3.9943260274
   54      H      -2.0377344578     3.4036453668     4.9197364365
   55      C       4.5546375452    -0.3691170490     0.6988803366
   56      H       4.7826543660     0.2150157464    -0.1861663264
   57      C       2.9402820238    -1.4449158717     2.1522482469
   58      H       1.9104328277    -1.7159878222     2.3694939656
   59      C      -1.3773099304     3.7407978271    -2.4163958618
   60      H      -1.5902608693     4.8028876534    -2.3735089321
   61      C       5.3023949664    -1.6027129551     2.6389905285
   62      H       6.1091565568    -1.9762018037     3.2589408282
   63      C      -3.4498228070    -0.1561910552    -0.1772940714
   64      C       3.9788851444    -1.9083299808     2.9601668287
   65      H       3.7535971653    -2.5307924819     3.8177256337
   66      C      -0.9350649431     1.9285591547     3.8074729699
   67      H      -0.1970296303     1.7723147457     4.5856529015
   68      C      -0.5169879202     1.8219369177    -3.6149196134
   69      H      -0.0541801442     1.3872190355    -4.4933720896
   70      C      -2.9347330231     3.0235382699     2.9985880400
   71      H      -3.7542385405     3.7157298928     3.1528489788
   72      C       1.2567877459     4.0845941142     0.1690514396
   73      H       0.9056797872     4.8611972522    -0.5010698920
   74      H       1.5826906530    -3.5864209846     0.1287997982
   75      H      -1.2671724517    -5.9209334489     0.2998936911
 ----------------------------------------------------------------
 Molecular Point Group                 C1    NOp =  1
 Largest Abelian Subgroup              C1    NOp =  1
 Nuclear Repulsion Energy =        6274.62330180 hartrees
 There are      166 alpha and      166 beta electrons
 Requested basis set is non-standard
 There are 1305 shells and 4881 basis functions
 A cutoff of  1.0D-15 yielded 670323 shell pairs
 There are   8076885 function pairs (  12605088 Cartesian)
 Requested basis set is non-standard
 Compound shells will be simplified
 There are 1305 shells and 4881 basis functions
 A cutoff of  1.0D-15 yielded 670323 shell pairs
 There are   8076885 function pairs (  12605088 Cartesian)
 Smallest overlap matrix eigenvalue = 3.26E-09
 Linear dependence detected in AO basis
 Number of orthogonalized atomic orbitals = 4741
 Maximum deviation from orthogonality = 2.330E-10

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

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000061 hartrees
 ================ Generating on-the-fly SAD Guess ================
 Attempting to make child job directory: /nesi/nobackup/uow03466/qchem41085//Frg1/
 Attempting to make child job directory: /nesi/nobackup/uow03466/qchem41085//Frg2/
 Attempting to make child job directory: /nesi/nobackup/uow03466/qchem41085//Frg3/
 Attempting to make child job directory: /nesi/nobackup/uow03466/qchem41085//Frg4/
 Attempting to make child job directory: /nesi/nobackup/uow03466/qchem41085//Frg5/
 Attempting to make child job directory: /nesi/nobackup/uow03466/qchem41085//Frg6/
 Creating input file /nesi/nobackup/uow03466/qchem41085/Frg1.input
 using default PutDataFrgm: nothing
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466/qchem41085/ 
 Spawning Job For Fragment 0
 Done Job For Fragment 0
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466 
 calling putenv with: QCTHREADS=16 
 Creating input file /nesi/nobackup/uow03466/qchem41085/Frg2.input
 using default PutDataFrgm: nothing
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466/qchem41085/ 
 Spawning Job For Fragment 1
 Done Job For Fragment 1
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466 
 calling putenv with: QCTHREADS=16 
 Creating input file /nesi/nobackup/uow03466/qchem41085/Frg3.input
 using default PutDataFrgm: nothing
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466/qchem41085/ 
 Spawning Job For Fragment 2
 Done Job For Fragment 2
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466 
 calling putenv with: QCTHREADS=16 
 Creating input file /nesi/nobackup/uow03466/qchem41085/Frg4.input
 using default PutDataFrgm: nothing
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466/qchem41085/ 
 Spawning Job For Fragment 3
 Done Job For Fragment 3
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466 
 calling putenv with: QCTHREADS=16 
 Creating input file /nesi/nobackup/uow03466/qchem41085/Frg5.input
 using default PutDataFrgm: nothing
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466/qchem41085/ 
 Spawning Job For Fragment 4
 Done Job For Fragment 4
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466 
 calling putenv with: QCTHREADS=16 
 Creating input file /nesi/nobackup/uow03466/qchem41085/Frg6.input
 using default PutDataFrgm: nothing
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466/qchem41085/ 
 Spawning Job For Fragment 5
 Done Job For Fragment 5
 calling putenv with: QCSCRATCH=/nesi/nobackup/uow03466 
 calling putenv with: QCTHREADS=16 
 Time for running child jobs:  CPU 0.20 s  wall 38.58 s
 ============= Method Specific SAD Guess Constructed =============
 Guess from on-the-fly superposition of atomic densities
 Warning: Energy on first SCF cycle will be non-variational

 -----------------------------------------------------------------------
  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:     0.1500 Hartree-Fock + 1.0000 wB97M-V + LR-HF
 Correlation:  1.0000 wB97M-V
 Using SG-2 standard quadrature grid
 Nonlocal Correlation:  VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
 Grid used for NLC:  SG-1 standard quadrature
 using 16 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
#7

Not sure what you mean by “reducing the level of theory” on an atomic basis. The functional is the same for all atoms and you have selected an expensive one. 5000 basis functions is a nontrivial DFT calculation (although nowhere near the limit with Q-Chem). You can specify different basis sets for different atoms using BASIS=MIXED. Your choice of basis does seem rather odd, given that LACVP is double-zeta quality but then you have angular momentum through F on hydrogen and through G on heavy atoms. Suggest you start with something smaller to begin, ass geometry is unlikely to be that sensitive. Maybe double-zeta for all atoms.