| Startfile from command line: tc.in


|       ***********************************************************
|       *                 TeraChem v1.9-2024.09-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         Sat Sep 14 01:07:12 UTC 2024  *
|       *  Supported architecture SMs: 86                         *
|       *  Build cuda_11.8.r11.8/compiler.31833905_0              *
|       *  Git Version: f1fcff06c2602a03b0ee732a5d56e04ed7892b90  *
|       ***********************************************************


| Job started   Tue Oct  7 18:53:50 2025
| On ec1a41e54a67 (available memory: 2561 MB)

| ######################################### RUNTIME INFO ##########################################
| terachem  tc.in 

|  NVRM version: NVIDIA UNIX x86_64 Kernel Module  560.35.03  Fri Aug 16 21:39:15 UTC 2024
|  GCC version:  gcc version 13.3.0 (Ubuntu 13.3.0-6ubuntu2~24.04) 

|  	linux-vdso.so.1 (0x00007fff655ba000)
|  	libcurl.so.4 => /usr/lib/x86_64-linux-gnu/libcurl.so.4 (0x00007a60b28d6000)
|  	libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x00007a60b28ba000)
|  	libimf.so => /opt/terachem/lib/libimf.so (0x00007a60b2200000)
|  	libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007a60b2119000)
|  	libmpi.so.12 => /opt/terachem/lib/libmpi.so.12 (0x00007a60b0800000)
|  	libdftbplus.so => /opt/terachem/lib/libdftbplus.so (0x00007a60b04c8000)
|  	libfsockets.so => /opt/terachem/lib/libfsockets.so (0x00007a60b28b1000)
|  	libxmlf90.so => /opt/terachem/lib/libxmlf90.so (0x00007a60b20f2000)
|  	libthcbox.so.1 => /opt/terachem/lib/libthcbox.so.1 (0x00007a60afbc4000)
|  	libOpenMM.so => /opt/terachem/lib/libOpenMM.so (0x00007a60af76a000)
|  	libnvToolsExt.so.1 => /opt/terachem/lib/libnvToolsExt.so.1 (0x00007a60af400000)
|  	libgpubox.so.1 => /opt/terachem/lib/libgpubox.so.1 (0x00007a60b28a4000)
|  	libcpubox.so.1 => /opt/terachem/lib/libcpubox.so.1 (0x00007a60b289e000)
|  	libtensorbox.so.1 => /opt/terachem/lib/libtensorbox.so.1 (0x00007a60b20d6000)
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|  	libperiodicbox.so.1 => /opt/terachem/lib/libperiodicbox.so.1 (0x00007a6093a85000)
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|  	libdftbox.so.1 => /opt/terachem/lib/libdftbox.so.1 (0x00007a6092cfe000)
|  	libcibox.so.1 => /opt/terachem/lib/libcibox.so.1 (0x00007a6092a8b000)
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|  	liboptbox.so.1 => /opt/terachem/lib/liboptbox.so.1 (0x00007a60b2079000)
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|  	libcommbox.so.1 => /opt/terachem/lib/libcommbox.so.1 (0x00007a60af649000)
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|  	libcrypto.so.3 => /usr/lib/x86_64-linux-gnu/libcrypto.so.3 (0x00007a6091db3000)
|  	libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007a608fc00000)
|  	libcudart.so.11.0 => /opt/terachem/lib/libcudart.so.11.0 (0x00007a608f800000)
|  	libcublas.so.11 => /opt/terachem/lib/libcublas.so.11 (0x00007a6089a00000)
|  	libcufft.so.10 => /opt/terachem/lib/libcufft.so.10 (0x00007a6078a00000)
|  	libcusparse.so.11 => /opt/terachem/lib/libcusparse.so.11 (0x00007a6067c00000)
|  	libcusolver.so.11 => /opt/terachem/lib/libcusolver.so.11 (0x00007a6055800000)
|  	libcublasLt.so.11 => /opt/terachem/lib/libcublasLt.so.11 (0x00007a6031200000)
|  	libsvml.so => /opt/terachem/lib/libsvml.so (0x00007a602f200000)
|  	libirng.so => /opt/terachem/lib/libirng.so (0x00007a602ee00000)
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|  	libiomp5.so => /opt/terachem/lib/libiomp5.so (0x00007a602e600000)
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|  	libintlc.so.5 => /opt/terachem/lib/libintlc.so.5 (0x00007a602de00000)
|  	libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007a602dbd8000)
|  	/lib64/ld-linux-x86-64.so.2 (0x00007a60b2982000)
|  	libnghttp2.so.14 => /usr/lib/x86_64-linux-gnu/libnghttp2.so.14 (0x00007a60af61f000)
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|  	librtmp.so.1 => /usr/lib/x86_64-linux-gnu/librtmp.so.1 (0x00007a608fb3d000)
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|  	libgssapi_krb5.so.2 => /usr/lib/x86_64-linux-gnu/libgssapi_krb5.so.2 (0x00007a608f7ac000)
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|  	libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x00007a608fab8000)
|  	libifport.so.5 => /opt/terachem/lib/libifport.so.5 (0x00007a602d800000)
|  	libifcoremt.so.5 => /opt/terachem/lib/libifcoremt.so.5 (0x00007a602ea40000)
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|  	libgmp.so.10 => /usr/lib/x86_64-linux-gnu/libgmp.so.10 (0x00007a60898f0000)
|  	libkrb5.so.3 => /usr/lib/x86_64-linux-gnu/libkrb5.so.3 (0x00007a6078935000)
|  	libk5crypto.so.3 => /usr/lib/x86_64-linux-gnu/libk5crypto.so.3 (0x00007a6078906000)
|  	libcom_err.so.2 => /usr/lib/x86_64-linux-gnu/libcom_err.so.2 (0x00007a608faad000)
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|  	libsasl2.so.2 => /usr/lib/x86_64-linux-gnu/libsasl2.so.2 (0x00007a6067be5000)
|  	libbrotlicommon.so.1 => /usr/lib/x86_64-linux-gnu/libbrotlicommon.so.1 (0x00007a6067bc2000)
|  	libp11-kit.so.0 => /usr/lib/x86_64-linux-gnu/libp11-kit.so.0 (0x00007a602e0c5000)
|  	libtasn1.so.6 => /usr/lib/x86_64-linux-gnu/libtasn1.so.6 (0x00007a6067baa000)
|  	libkeyutils.so.1 => /usr/lib/x86_64-linux-gnu/libkeyutils.so.1 (0x00007a608f669000)
|  	libresolv.so.2 => /usr/lib/x86_64-linux-gnu/libresolv.so.2 (0x00007a60898dc000)
|  	libffi.so.8 => /usr/lib/x86_64-linux-gnu/libffi.so.8 (0x00007a60788f9000)
| #################################################################################################

| 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: 21
|  AVAILABLE: 979
| **************************************************************

-----------------------------------
Processed Input file:
                      run minimize
              coordinates geometry.xyz
                   charge 1
                 spinmult 1
                   method hf
                    basis 6-31g
                   purify no
            new_minimizer yes
-----------------------------------
Jobname: geometry
Scratch data will be generated
Scratch directory: ./scr.geometry
| Random number seed: 400954353

XYZ coordinates geometry.xyz
Molden File Output: ./scr.geometry/geometry.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
Density matrix guess purification turned off
DFT Functional requested: hf
Method: Hartree-Fock 
Wavefunction: RESTRICTED
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,  3801MB, CC 8.6 -- CPU THREAD 0
| -------------------------------------------------------------------
| CPU Memory Available: 8002.88 MegaWords 
| GPU Memory Available: 219.19 MegaWords 
| Maximum recommended basis set size: 5100 basis functions
|  (limited by GPU memory)
| -------------------------------------------------------------------
| Initialize GPUBox with 128 MW of memory

****** QM coordinates ******
C        -0.0000000948        -0.0000002234         0.0000000343  
H         1.0659073069        -0.1888519198        -0.0095247751  
H        -0.6965251436        -0.8287083065         0.0030727155  
H        -0.3693820686         1.0175604497         0.0064520252  

Basis set:       6-31g
Total atoms:     4
Total charge:    1
Total electrons: 8 (4-alpha, 4-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  15
Total AO shells: 11 (9 S-shells; 2 P-shells; 0 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 9.645516697924 a.u.

-------------------------------------------------------
0 additional frames found in geometry.xyz
-------------------------------------------------------
-=#=-----------------------------------=#=-
-=#=-   Geometry Optimizer Started    -=#=-
-=#=-----------------------------------=#=-
-=#=- Using Translation Rotation Internal Coordinates (TRIC)
-=#=- Building Primitive Internal Coordinates -=#=- 
-=#=-  Internal Coordinate Summary   -=#=-
-=#     Total       : 10
-=#     Constraint  : 0
-=#     Distance    : 3
-=#     Angle       : 2
-=#     OutofPlane  : 1
-=#     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 12 Delocalized Coordinates

Using WF guess from previous time step during MD.
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change         Energy        Time(s)
------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 1.00e+00
|    1     0.5958833850     -38.6349800256     -38.6349800256     0.01  
|    2     0.1867885819      -0.5501028943     -39.1850829199     0.00  
|    3     0.0202789520      -0.0305053440     -39.2155882639     0.00  
|    4     0.0025905168      -0.0005577864     -39.2161460503     0.00  
| THRESPDP set to 2.42e-01
|    5     0.0002884492      -0.0000089486     -39.2161549989     0.00  
|    6     0.0000330846      -0.0000001781     -39.2161551770     0.00  
|    7     0.0000155753      +0.0000002857     -39.2161548913     0.00  
|    8     0.0000022884      -0.0000004541     -39.2161553453     0.00  
------------------------------------------------------------------------
FINAL ENERGY: -39.2161553453 a.u.
HOMO-LUMO GAP: 18.263 eV
CENTER OF MASS: {-0.000000, -0.000000, 0.000000} ANGS
DIPOLE MOMENT: {0.000001, 0.000005, -0.000000} (|D| = 0.000005) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000002038    -0.0000004539     0.0000000183
    0.0037719829    -0.0006682257    -0.0000329447
   -0.0024646453    -0.0029323341     0.0000099076
   -0.0013071428     0.0036010119     0.0000230189
-=#=-    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     -39.2161553453        -     -    3.318e-03 N    3.772e-03 N        -     -        -     -
-=#=-----------------------------------=#=-
-=#=-      Optimization Cycle     1   -=#=-
-=#=-----------------------------------=#=-
-=#  Finding Optimization Step, Current Trust Radius: 1.0000e-01
-=#  Cartesian Step Size: 4.9192e-03, Expected Delta-E: -6.1681e-05
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change         Energy        Time(s)
------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.42e-01
|    1     0.0093914360     -39.2278491867     -39.2278491867     0.00  
|    2     0.0015158067      +0.0116416549     -39.2162075318     0.00  
|    3     0.0004003847      -0.0000030997     -39.2162106315     0.00  
|    4     0.0000549575      -0.0000001203     -39.2162107517     0.00  
|    5     0.0000036904      -0.0000000560     -39.2162108077     0.00  
------------------------------------------------------------------------
FINAL ENERGY: -39.2162108077 a.u.
HOMO-LUMO GAP: 18.324 eV
CENTER OF MASS: {0.000000, 0.000000, -0.000000} ANGS
DIPOLE MOMENT: {0.000000, -0.000002, 0.000000} (|D| = 0.000002) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000000247     0.0000002820    -0.0000000674
   -0.0003958456     0.0000700901     0.0000033380
    0.0002585991     0.0003075733    -0.0000008411
    0.0001372140    -0.0003779485    -0.0000024295
-=#=-    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     -39.2162108077   -5.546e-05 N    3.481e-04 N    3.958e-04 Y    4.919e-03 N    5.680e-03 N
-=#  Adjusting Trust Radius
|-=#  Step Quality:   0.8992 (Good)
-=#  Increasing trust radius 1.0000e-01 -> 1.4142e-01
-=#  Updating Hessian with BFGS
-=#  Hessian Eigenvalues:  3.9433e-01  3.5688e-01  3.5688e-01 ...  5.0000e-02  5.0000e-02  4.5000e-02
-=#=-----------------------------------=#=-
-=#=-      Optimization Cycle     2   -=#=-
-=#=-----------------------------------=#=-
-=#  Finding Optimization Step, Current Trust Radius: 1.4142e-01
-=#  Cartesian Step Size: 4.6718e-04, Expected Delta-E: -6.1468e-07
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change         Energy        Time(s)
------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.42e-01
|    1     0.0009010947     -39.2151007729     -39.2151007729     0.00  
|    2     0.0001451003      -0.0011105748     -39.2162113477     0.00  
|    3     0.0000378192      +0.0000002402     -39.2162111075     0.00  
|    4     0.0000051329      +0.0000000010     -39.2162111065     0.00  
------------------------------------------------------------------------
FINAL ENERGY: -39.2162111065 a.u.
HOMO-LUMO GAP: 18.318 eV
CENTER OF MASS: {0.000000, -0.000000, 0.000000} ANGS
DIPOLE MOMENT: {-0.000001, 0.000000, -0.000001} (|D| = 0.000001) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000000178    -0.0000001657     0.0000002318
    0.0000084650    -0.0000014392    -0.0000000492
   -0.0000055403    -0.0000064982    -0.0000001824
   -0.0000029417     0.0000080970    -0.0000000001
-=#=-    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     -39.2162111065   -2.988e-07 Y    7.433e-06 Y    8.465e-06 Y    4.672e-04 Y    5.396e-04 Y
-=#=-----------------------------------=#=-
-=#=-     Optimization Converged.     -=#=-
-=#=-----------------------------------=#=-
Writing out molden info
| Total processing time: 0.21 sec 

| Job finished: Tue Oct  7 18:53:53 2025

