Q-Chem 6.0.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Q-Chem begins on Mon Mar 20 17:13:09 2023
Host:
0
Scratch files written to /home/planck/software/Qchem/scr/qchem20108//
Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM 7806
Processing $rem in /home/planck/software/Qchem/config/preferences:
Processing $rem in /home/planck/.qchemrc:
Core orbitals will be frozen
Checking the input file for inconsistencies… …done.
User input:
$molecule
0 2
Cl -0.10937500 -0.12500000 0.00000000
$end
$rem
METHOD eom-ccsd
BASIS 6-31G
CIS_N_ROOTS 4
CIS_CONVERGENCE 8
MAX_SCF_CYCLES 600
MAX_CIS_CYCLES 50
SCF_ALGORITHM diis
MEM_STATIC 500
MEM_TOTAL 8000
SYMMETRY false
SYM_IGNORE true
CIS_SINGLETS true
CIS_TRIPLETS true
CALC_SOC 2
SET_ITER 300
$end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
1 Cl -0.1093750000 -0.1250000000 0.0000000000
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 9 alpha and 8 beta electrons
Requested basis set is 6-31G
There are 4 shells and 13 basis functions
Total memory of 8000 MB is distributed as follows:
MEM_STATIC is set to 500 MB
QALLOC/CCMAN JOB total memory use is 7500 MB
Warning: actual memory use might exceed 8000 MB
Total QAlloc Memory Limit 8000 MB
Mega-Array Size 489 MB
MEM_STATIC part 500 MB
A cutoff of 1.0D-14 yielded 10 shell pairs
There are 109 function pairs
Smallest overlap matrix eigenvalue = 1.68E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000003 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 17.000000 electrons
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
Hartree-Fock
using 10 threads for integral computing
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
Cycle Energy DIIS error
1 -459.2437429005 2.64e-03
2 -459.4408606720 3.83e-03
3 -459.4421366515 2.27e-03
4 -459.4427244430 1.11e-03
5 -459.4429358661 1.12e-04
6 -459.4429393283 1.80e-05
7 -459.4429394146 2.96e-06
8 -459.4429394164 1.34e-06
9 -459.4429394167 4.92e-08
10 -459.4429394167 5.76e-09 Convergence criterion met
SCF time: CPU 3.50s wall 0.00s
<S^2> = 0.750551896
SCF energy in the final basis set = -459.4429394167
Total energy in the final basis set = -459.4429394167
MAX_CIS_SUBSPACE fits in available memory
Direct UCIS calculation will be performed
Using Frozen Core approximation: 5 lowest orbitals not used
CIS energy converged when residual is below 10e- 8
NRoots was altered as:4 -->5
Iter Rts Conv Rts Left Ttl Dev Max Dev
1 0 5 0.073322 0.017651
2 0 5 0.016031 0.007014
3 0 5 0.001235 0.000552
4 5 0 0.000000 0.000000 Roots Converged
After that job kill. I dont understand why that happen?