Jobname: geom
Scratch directory: server_2023-03-19-02.28.42/job_714/scr
Random number seed: 1688325726

XYZ coordinates server_2023-03-19-02.28.42/job_714/geom.xyz
Molden File Output: server_2023-03-19-02.28.42/job_714/scr/geom.molden
Using basis set: 6-31g
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is            0
WF convergence threshold: 3.00e-05
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
DFT Functional requested: b3lyp1
Method: B3LYP 
  Hartree-Fock exact exchange:          0.20 
  Slater exchange functional:           0.80 
  Becke 1988 exchange functional:       0.72 
  Lee-Yang-Parr correlation functional: 0.81 
  VWN(I) correlation functional:        0.19 
Wavefunction: RESTRICTED
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap

********************************************
***** SINGLE POINT ENERGY CALCULATIONS *****
********************************************
Starting TensorBox...
TeraChem will select linear algebra engine
Using cuSolver for matrix diagonalization


Basis set:       6-31g
Total atoms:     3
Total charge:    0
Total electrons: 10 (5-alpha, 5-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  13
Total AO shells: 9 (7 S-shells; 2 P-shells; 0 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 9.084365155490 a.u.

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3162 (1054 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8800 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Purifying guess...Purification run on CPU (double precision)  using TC2 purification.
Density matrix purification finished after a total of 0 matrix multiplies
THRESPDP set to 1.00e+00
                >>> SWITCHING TO GRID 1 <<<
   1     0.7870102384     -75.9431792005     9.9999852616    -7.2496236415     -75.9431792005     0.03  
                >>> SWITCHING TO GRID 0 <<<
   2     0.5056843989      -0.2561194102    10.0000358225    -7.9053235792     -76.1992986107     0.02  
   3     0.1730215505      -0.1683299803     9.9999297470    -7.4648378532     -76.3676285910     0.02  
   4     0.0031880274      -0.0178365037     9.9999515774    -7.5596958175     -76.3854650947     0.02  
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   5     0.0011071266      +0.0000077470     9.9999856731    -7.5609474765     -76.3854573477     0.03  
   6     0.0000357926      -0.0000006362     9.9999856715    -7.5615435695     -76.3854579838     0.03  
   7     0.0000021103      -0.0000000144     9.9999856343    -7.5615226048     -76.3854579982     0.03  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3854579982 a.u.
HOMO-LUMO GAP: 9.414 eV
CENTER OF MASS: {0.049478, 0.036630, -0.025880} ANGS
DIPOLE MOMENT: {1.825648, 1.351572, -0.954940} (|D| = 2.464071) DEBYE
Writing out molden info

Running Mulliken population analysis...