| Startfile from command line: opt.in


|       ***********************************************************
|       *                 TeraChem v1.9-2023.09-dev               *
|       *                   Development Version                   *
|       *           Chemistry at the Speed of Graphics!           *
|       ***********************************************************
|       * This program may only be used in connection with        *
|       * a valid license from PetaChem, LLC. Use of this program *
|       * or results thereof indicates acceptance of all terms    *
|       * and conditions stated in the license and that a valid   *
|       * license agreement between the user and PetaChem, LLC    *
|       * exists. PetaChem, LLC does not warrant the correctness  *
|       * of results or their suitability for any purpose.        *
|       * Please email bugs, suggestions, and comments to         *
|       *                  help@petachem.com                      *
|       *                                                         *
|       ***********************************************************


|       ***********************************************************
|       *  Compiled by root         Fri Sep  8 05:34:30 UTC 2023  *
|       *  Supported architecture SMs: 86                         *
|       *  Build cuda_11.8.r11.8/compiler.31833905_0              *
|       *  Git Version: 2407d3d72955905cdd9c0dproae51e9322b8c05fd4c  *
|       ***********************************************************


| Job started   Thu Sep 12 00:47:47 2024
| On 901bc7e0f8b6 (available memory: 43410 MB)

| ######################################### RUNTIME INFO ##########################################
| terachem  opt.in 

|  NVRM version: NVIDIA UNIX x86_64 Kernel Module  550.107.02  Wed Jul 24 23:53:00 UTC 2024
|  GCC version:  gcc version 11.4.0 (Ubuntu 11.4.0-1ubuntu1~22.04) 

|  	linux-vdso.so.1 (0x00007ffdfc987000)
|  	libcurl.so.4 => /usr/lib/x86_64-linux-gnu/libcurl.so.4 (0x00007f3709a7d000)
|  	libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x00007f3709a61000)
|  	libmpi.so.12 => /opt/terachem/lib/libmpi.so.12 (0x00007f3708200000)
|  	libdftbplus.so => /opt/terachem/lib/libdftbplus.so (0x00007f3707ec8000)
|  	libfsockets.so => /opt/terachem/lib/libfsockets.so (0x00007f3709a58000)
|  	libxmlf90.so => /opt/terachem/lib/libxmlf90.so (0x00007f3707ea1000)
|  	libthcbox.so.1 => /opt/terachem/lib/libthcbox.so.1 (0x00007f370759d000)
|  	libOpenMM.so => /opt/terachem/lib/libOpenMM.so (0x00007f3707143000)
|  	libnvToolsExt.so.1 => /opt/terachem/lib/libnvToolsExt.so.1 (0x00007f3706e00000)
|  	libgpubox.so.1 => /opt/terachem/lib/libgpubox.so.1 (0x00007f3709a4d000)
|  	libtensorbox.so.1 => /opt/terachem/lib/libtensorbox.so.1 (0x00007f3707128000)
|  	libiobox.so.1 => /opt/terachem/lib/libiobox.so.1 (0x00007f3709a45000)
|  	libintbox.so.1 => /opt/terachem/lib/libintbox.so.1 (0x00007f36f3025000)
|  	libsqmbox.so.1 => /opt/terachem/lib/libsqmbox.so.1 (0x00007f36f2c86000)
|  	libgridbox.so.1 => /opt/terachem/lib/libgridbox.so.1 (0x00007f36f295e000)
|  	libdftbox.so.1 => /opt/terachem/lib/libdftbox.so.1 (0x00007f3707039000)
|  	libcibox.so.1 => /opt/terachem/lib/libcibox.so.1 (0x00007f36f26ed000)
|  	libccbox.so.1 => /opt/terachem/lib/libccbox.so.1 (0x00007f36f2360000)
|  	libsimbox.so.1 => /opt/terachem/lib/libsimbox.so.1 (0x00007f370701c000)
|  	liboptbox.so.1 => /opt/terachem/lib/liboptbox.so.1 (0x00007f36f232b000)
|  	libprotobuf.so.25 => /opt/terachem/lib/libprotobuf.so.25 (0x00007f36f1ec2000)
|  	libcommbox.so.1 => /opt/terachem/lib/libcommbox.so.1 (0x00007f36f1e62000)
|  	libssl.so.3 => /usr/lib/x86_64-linux-gnu/libssl.so.3 (0x00007f36f1dbe000)
|  	libcrypto.so.3 => /usr/lib/x86_64-linux-gnu/libcrypto.so.3 (0x00007f36f197c000)
|  	libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f36efdb1000)
|  	libcudart.so.11.0 => /opt/terachem/lib/libcudart.so.11.0 (0x00007f36efa00000)
|  	libcublas.so.11 => /opt/terachem/lib/libcublas.so.11 (0x00007f36e9c00000)
|  	libcufft.so.10 => /opt/terachem/lib/libcufft.so.10 (0x00007f36d8c00000)
|  	libcusparse.so.11 => /opt/terachem/lib/libcusparse.so.11 (0x00007f36c7e00000)
|  	libcusolver.so.11 => /opt/terachem/lib/libcusolver.so.11 (0x00007f36b5a00000)
|  	libcublasLt.so.11 => /opt/terachem/lib/libcublasLt.so.11 (0x00007f3691400000)
|  	libimf.so => /opt/terachem/lib/libimf.so (0x00007f3690c00000)
|  	libsvml.so => /opt/terachem/lib/libsvml.so (0x00007f368ec00000)
|  	libirng.so => /opt/terachem/lib/libirng.so (0x00007f368e800000)
|  	libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f368e5d6000)
|  	libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007f36ef919000)
|  	libiomp5.so => /opt/terachem/lib/libiomp5.so (0x00007f368e000000)
|  	libcilkrts.so.5 => /opt/terachem/lib/libcilkrts.so.5 (0x00007f368dc00000)
|  	libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f36efced000)
|  	libintlc.so.5 => /opt/terachem/lib/libintlc.so.5 (0x00007f368d800000)
|  	libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007f368d5d8000)
|  	/lib64/ld-linux-x86-64.so.2 (0x00007f3709b29000)
|  	libnghttp2.so.14 => /usr/lib/x86_64-linux-gnu/libnghttp2.so.14 (0x00007f36efcc3000)
|  	libidn2.so.0 => /usr/lib/x86_64-linux-gnu/libidn2.so.0 (0x00007f36ef8f8000)
|  	librtmp.so.1 => /usr/lib/x86_64-linux-gnu/librtmp.so.1 (0x00007f36ef8d9000)
|  	libssh.so.4 => /usr/lib/x86_64-linux-gnu/libssh.so.4 (0x00007f36ef86c000)
|  	libpsl.so.5 => /usr/lib/x86_64-linux-gnu/libpsl.so.5 (0x00007f36efcaf000)
|  	libgssapi_krb5.so.2 => /usr/lib/x86_64-linux-gnu/libgssapi_krb5.so.2 (0x00007f36e9bac000)
|  	libldap-2.5.so.0 => /usr/lib/x86_64-linux-gnu/libldap-2.5.so.0 (0x00007f36e9b4d000)
|  	liblber-2.5.so.0 => /usr/lib/x86_64-linux-gnu/liblber-2.5.so.0 (0x00007f370700b000)
|  	libzstd.so.1 => /usr/lib/x86_64-linux-gnu/libzstd.so.1 (0x00007f36d8b31000)
|  	libbrotlidec.so.1 => /usr/lib/x86_64-linux-gnu/libbrotlidec.so.1 (0x00007f36ef85e000)
|  	librt.so.1 => /usr/lib/x86_64-linux-gnu/librt.so.1 (0x00007f3709a3a000)
|  	libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x00007f3709a35000)
|  	libifport.so.5 => /opt/terachem/lib/libifport.so.5 (0x00007f368d200000)
|  	libifcoremt.so.5 => /opt/terachem/lib/libifcoremt.so.5 (0x00007f368e440000)
|  	libpthread.so.0 => /usr/lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f36efcaa000)
|  	libunistring.so.2 => /usr/lib/x86_64-linux-gnu/libunistring.so.2 (0x00007f368de56000)
|  	libgnutls.so.30 => /usr/lib/x86_64-linux-gnu/libgnutls.so.30 (0x00007f368d015000)
|  	libhogweed.so.6 => /usr/lib/x86_64-linux-gnu/libhogweed.so.6 (0x00007f36e9b05000)
|  	libnettle.so.8 => /usr/lib/x86_64-linux-gnu/libnettle.so.8 (0x00007f36c7dba000)
|  	libgmp.so.10 => /usr/lib/x86_64-linux-gnu/libgmp.so.10 (0x00007f36c7d38000)
|  	libkrb5.so.3 => /usr/lib/x86_64-linux-gnu/libkrb5.so.3 (0x00007f3691335000)
|  	libk5crypto.so.3 => /usr/lib/x86_64-linux-gnu/libk5crypto.so.3 (0x00007f36d8b02000)
|  	libcom_err.so.2 => /usr/lib/x86_64-linux-gnu/libcom_err.so.2 (0x00007f36e9aff000)
|  	libkrb5support.so.0 => /usr/lib/x86_64-linux-gnu/libkrb5support.so.0 (0x00007f36e9af1000)
|  	libsasl2.so.2 => /usr/lib/x86_64-linux-gnu/libsasl2.so.2 (0x00007f36c7d1d000)
|  	libbrotlicommon.so.1 => /usr/lib/x86_64-linux-gnu/libbrotlicommon.so.1 (0x00007f36c7cfa000)
|  	libp11-kit.so.0 => /usr/lib/x86_64-linux-gnu/libp11-kit.so.0 (0x00007f368dac5000)
|  	libtasn1.so.6 => /usr/lib/x86_64-linux-gnu/libtasn1.so.6 (0x00007f36c7ce2000)
|  	libkeyutils.so.1 => /usr/lib/x86_64-linux-gnu/libkeyutils.so.1 (0x00007f36e9aea000)
|  	libresolv.so.2 => /usr/lib/x86_64-linux-gnu/libresolv.so.2 (0x00007f36c7cce000)
|  	libffi.so.8 => /usr/lib/x86_64-linux-gnu/libffi.so.8 (0x00007f36e9add000)
| #################################################################################################

| Checking Amazon Cloud instance ID...   Not found
| Cannot find license.dat file /opt/terachem/license.dat


| TRYING THE NETWORK LICENSE...
| Connecting to license server '54.208.252.40' port '8877'...
| Connected!
| Checking your license...

| **************************************************************
|  Greetings, Martinez Group! You have 1000 licenses in total
|  IN USE: 17
|  AVAILABLE: 983
| **************************************************************

-----------------------------------
Processed Input file:
                      run minimize
              coordinates water.xyz
                   charge 0
                 spinmult 1
                   method b3lyp
                    basis 6-31gs
                    maxit 500
            new_minimizer yes
-----------------------------------
Jobname: water
Scratch data will be generated
Scratch directory: ./scr.water
| Random number seed: 1582725098

XYZ coordinates water.xyz
Molden File Output: ./scr.water/water.molden
Using basis set: 6-31gs
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: 500
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: b3lyp
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

********************************************
******* RUNNING GEOMETRY OPTMIZATION *******
********************************************

Geometry optimization parameters:
Max number of optimization cycles: 1000
Convergence threshold (Max grad component): 4.50e-04
Convergence threshold (energy change): 1.00e-06
Maximum of RMSD change allowed between steps is 0.500000
using L-BFGS method
Optimization checkpoint file will be dumped every 10 cycles
Atomic displacement in finite-difference Hessian (Bohr) 0.003000
Each step will be scaled by 1.00
Maximum step size in internal coordinates 0.50
Minimization SCF guess will be regenerated every 10 steps
Job started from scratch
SCF:   Initial guess is taken from previous step
Starting TensorBox...
| TeraChem will select linear algebra engine
| Using cuSolver for matrix diagonalization

| using 1 out of 1 CUDA devices
|   Device 0: NVIDIA GeForce RTX 3050 Ti Laptop GPU,  3897MB, CC 8.6 -- CPU THREAD 0
| -------------------------------------------------------------------
| CPU Memory Available: 8002.50 MegaWords 
| GPU Memory Available: 231.22 MegaWords 
| Maximum recommended basis set size: 5100 basis functions
|  (limited by GPU memory)
| -------------------------------------------------------------------
| Initialize GPUBox with 128 MW of memory

****** QM coordinates ******
O         0.0119228928         0.0093402642        -0.0064820105  
H         0.2650769983         0.9093318768         0.2741564484  
H         0.6072002355        -0.2640720907        -0.7301744291  

Basis set:       6-31gs
Total atoms:     3
Total charge:    0
Total electrons: 10 (5-alpha, 5-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  19
Total AO shells: 10 (7 S-shells; 2 P-shells; 1 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 9.008364575823 a.u.

-------------------------------------------------------
0 additional frames found in water.xyz
-------------------------------------------------------
-=#=-----------------------------------=#=-
-=#=-   Geometry Optimizer Started    -=#=-
-=#=-----------------------------------=#=-
-=#=- Using Translation Rotation Internal Coordinates (TRIC)
-=#=- Building Primitive Internal Coordinates -=#=- 
-=#=-  Internal Coordinate Summary   -=#=-
-=#     Total       : 7
-=#     Constraint  : 0
-=#     Distance    : 2
-=#     Angle       : 1
-=#     OutofPlane  : 0
-=#     Dihedral    : 0
-=#     Cartesian-X : 0
-=#     Cartesian-Y : 0
-=#     Cartesian-Z : 0
-=#     Translation-X : 1
-=#     Translation-Y : 1
-=#     Translation-Z : 1
-=#     Rotator     : 1
-=#  Finished Primitive Internal Coordinates
-=#  Generating Delocalized Coordinates...
-=#  Found 9 Delocalized Coordinates

Using WF guess from previous time step during MD.
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8801 (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     0.7216499272     -75.9810145174     9.9999743867    -7.2235124984     -75.9810145174     0.12  
|                 >>> SWITCHING TO GRID 0 <<<
|    2     0.5380044141      -0.2131808523    10.0000432268    -7.9204154041     -76.1941953697     0.03  
|    3     0.1305137966      -0.1979948312     9.9999480983    -7.4613739270     -76.3921902009     0.02  
|    4     0.0106671915      -0.0159183500     9.9999782491    -7.5537557764     -76.4081085508     0.02  
|                 >>> SWITCHING TO GRID 1 <<<
|    5     0.0025949913      -0.0001120641     9.9999777567    -7.5481060377     -76.4082206149     0.03  
| THRESPDP set to 9.01e-02
|    6     0.0000655423      -0.0000039511     9.9999776840    -7.5497833214     -76.4082245660     0.04  
|    7     0.0000055378      -0.0000000839     9.9999777563    -7.5498215576     -76.4082246499     0.04  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.4082246499 a.u.
HOMO-LUMO GAP: 9.520 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.502052, 1.109281, -0.784357} (|D| = 2.025310) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0015991486     0.0011623983    -0.0008220843
   -0.0033943838     0.0083169673     0.0080418029
    0.0017952356    -0.0094793661    -0.0072197183
-=#=-    Now Returning to Optimizer   -=#=-
Make new history opbject
Add point to history
Setup optimizer object
-=#=-       End of Initialization     -=#=-
-=#=-  Checking Convergence Criteria  -=#=-
-=#@    Cycle       Energy          Delta-E   Gradient-RMS   Gradient-Max   Displace-RMS   Displace-Max
-=#@                       Crit:  1.000e-06      3.000e-04      4.500e-04      1.200e-03      1.800e-03 
-=#@  ---------------------------------------------------------------------------------------------------
-=#@      0     -76.4082246499        -     -    9.919e-03 N    9.479e-03 N        -     -        -     -
-=#=-----------------------------------=#=-
-=#=-      Optimization Cycle     1   -=#=-
-=#=-----------------------------------=#=-
-=#  Finding Optimization Step, Current Trust Radius: 1.0000e-01
-=#  Cartesian Step Size: 3.1159e-02, Expected Delta-E: -8.2293e-04
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3161 (1053 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 9.01e-02
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0189603311     -76.4153912094    10.0107197008    -7.5591794018     -76.4153912094     0.03  
|    2     0.0038461999      +0.0064761444     9.9999862521    -7.5538257115     -76.4089150650     0.03  
|    3     0.0056290019      +0.0000090134     9.9999862465    -7.5602126661     -76.4089060516     0.03  
|    4     0.0000658555      -0.0000227333     9.9999862463    -7.5565726868     -76.4089287849     0.03  
|    5     0.0000177787      -0.0000000640     9.9999862649    -7.5565272147     -76.4089288489     0.03  
|    6     0.0000025245      +0.0000001438     9.9999862808    -7.5565325055     -76.4089287051     0.03  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.4089287051 a.u.
HOMO-LUMO GAP: 9.648 eV
CENTER OF MASS: {0.047127, 0.035478, -0.024883} ANGS
DIPOLE MOMENT: {1.560977, 1.151920, -0.815035} (|D| = 2.104246) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0007735883     0.0005355768    -0.0003640441
    0.0001656072    -0.0021072255    -0.0013624922
   -0.0009391978     0.0015716465     0.0017265376
-=#=-    Now Returning to Optimizer   -=#=-
-=#=-  Checking Convergence Criteria  -=#=-
-=#     Cycle       Energy          Delta-E   Gradient-RMS   Gradient-Max   Displace-RMS   Displace-Max
-=#                        Crit:  1.000e-06      3.000e-04      4.500e-04      1.200e-03      1.800e-03 
-=#   ---------------------------------------------------------------------------------------------------
-=#@      1     -76.4089287051   -7.041e-04 N    2.135e-03 N    2.107e-03 N    3.116e-02 N    3.551e-02 N
-=#  Adjusting Trust Radius
|-=#  Step Quality:   0.8555 (Good)
-=#  Increasing trust radius 1.0000e-01 -> 1.4142e-01
-=#  Updating Hessian with BFGS
-=#  Hessian Eigenvalues:  5.5699e-01  5.2143e-01  1.7417e-01 ...  5.0000e-02  5.0000e-02  4.9997e-02
-=#=-----------------------------------=#=-
-=#=-      Optimization Cycle     2   -=#=-
-=#=-----------------------------------=#=-
-=#  Finding Optimization Step, Current Trust Radius: 1.4142e-01
-=#  Cartesian Step Size: 4.2028e-03, Expected Delta-E: -1.9809e-05
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-
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: 8799 (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 9.01e-02
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0039984101     -76.4076065051     9.9982311145    -7.5547986203     -76.4076065051     0.03  
|    2     0.0003120400      -0.0013413803     9.9999852189    -7.5552745502     -76.4089478854     0.03  
|    3     0.0003353345      -0.0000000147     9.9999852703    -7.5548804709     -76.4089479000     0.03  
|    4     0.0000572756      -0.0000002934     9.9999851858    -7.5551383447     -76.4089481934     0.03  
|    5     0.0000066234      +0.0000002805     9.9999852094    -7.5550963605     -76.4089479129     0.03  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.4089479129 a.u.
HOMO-LUMO GAP: 9.626 eV
CENTER OF MASS: {0.048266, 0.036441, -0.025631} ANGS
DIPOLE MOMENT: {1.554809, 1.146593, -0.810848} (|D| = 2.095132) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001367065     0.0000705798    -0.0000325781
   -0.0000557745    -0.0000329821     0.0000459130
   -0.0000809322    -0.0000375960    -0.0000133348
-=#=-    Now Returning to Optimizer   -=#=-
-=#=-  Checking Convergence Criteria  -=#=-
-=#     Cycle       Energy          Delta-E   Gradient-RMS   Gradient-Max   Displace-RMS   Displace-Max
-=#                        Crit:  1.000e-06      3.000e-04      4.500e-04      1.200e-03      1.800e-03 
-=#   ---------------------------------------------------------------------------------------------------
-=#@      2     -76.4089479129   -1.921e-05 N    1.143e-04 Y    1.367e-04 Y    4.203e-03 N    4.950e-03 N
-=#  Adjusting Trust Radius
|-=#  Step Quality:   0.9697 (Good)
-=#  Increasing trust radius 1.4142e-01 -> 2.0000e-01
-=#  Updating Hessian with BFGS
-=#  Hessian Eigenvalues:  5.4343e-01  5.2143e-01  1.8435e-01 ...  5.0000e-02  5.0000e-02  4.9773e-02
-=#=-----------------------------------=#=-
-=#=-      Optimization Cycle     3   -=#=-
-=#=-----------------------------------=#=-
-=#  Finding Optimization Step, Current Trust Radius: 2.0000e-01
-=#  Cartesian Step Size: 1.9648e-04, Expected Delta-E: -9.2398e-08
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-
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: 8799 (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 9.01e-02
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0002956415     -76.4088982772     9.9999622839    -7.5550653880     -76.4088982772     0.03  
|    2     0.0000416253      -0.0000496955     9.9999855043    -7.5550364256     -76.4089479727     0.03  
|    3     0.0000633569      -0.0000000188     9.9999855279    -7.5551031246     -76.4089479915     0.03  
|    4     0.0000102359      -0.0000001560     9.9999854664    -7.5550548841     -76.4089481474     0.03  
|    5     0.0000009217      +0.0000000382     9.9999855094    -7.5550619642     -76.4089481092     0.03  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.4089481092 a.u.
HOMO-LUMO GAP: 9.626 eV
CENTER OF MASS: {0.048043, 0.036412, -0.025674} ANGS
DIPOLE MOMENT: {1.555933, 1.146567, -0.810432} (|D| = 2.095792) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000350513    -0.0000056371     0.0000196736
   -0.0000004546    -0.0000076209     0.0000081239
   -0.0000345940     0.0000132576    -0.0000278001
-=#=-    Now Returning to Optimizer   -=#=-
-=#=-  Checking Convergence Criteria  -=#=-
-=#     Cycle       Energy          Delta-E   Gradient-RMS   Gradient-Max   Displace-RMS   Displace-Max
-=#                        Crit:  1.000e-06      3.000e-04      4.500e-04      1.200e-03      1.800e-03 
-=#   ---------------------------------------------------------------------------------------------------
-=#@      3     -76.4089481092   -1.962e-07 Y    3.613e-05 Y    3.505e-05 Y    1.965e-04 Y    1.979e-04 Y
-=#=-----------------------------------=#=-
-=#=-     Optimization Converged.     -=#=-
-=#=-----------------------------------=#=-
Writing out molden info
| Total processing time: 1.17 sec 

| Job finished: Thu Sep 12 00:47:50 2024

