| Startfile from command line: tc.in


|       ***********************************************************
|       *                 TeraChem v1.9-2025.03-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         Wed Apr 23 08:09:04 PM PDT 2025  *
|       *  Supported architecture SMs: 52 61 70 80 90             *
|       *  Build cuda_12.2.r12.2/compiler.33053471_0              *
|       *  Git Version: 0fe15afa140ce458414fd8d35e48d406b4e6c95b  *
|       ***********************************************************


| Job started   Tue Jun 17 21:13:25 2025
| On fire-21-04 (available memory: 196632 MB)

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

|  NVRM version: NVIDIA UNIX x86_64 Kernel Module  525.147.05  Wed Oct 25 20:27:35 UTC 2023
|  GCC version:  gcc version 12.3.0 (Ubuntu 12.3.0-1ubuntu1~22.04) 

|  	linux-vdso.so.1 (0x00007fff43fc1000)
|  	libcurl.so.4 => /lib/x86_64-linux-gnu/libcurl.so.4 (0x00007f4de05bd000)
|  	libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f4de05a1000)
|  	libimf.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libimf.so (0x00007f4de01b7000)
|  	libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f4de00ce000)
|  	libmpi.so.12 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libmpi.so.12 (0x00007f4dde400000)
|  	libdftbplus.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libdftbplus.so (0x00007f4dde0a8000)
|  	libfsockets.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libfsockets.so (0x00007f4de00c8000)
|  	libxmlf90.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libxmlf90.so (0x00007f4de009d000)
|  	libthcbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libthcbox.so.1 (0x00007f4ddc28b000)
|  	libOpenMM.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libOpenMM.so (0x00007f4ddbe31000)
|  	libFlexiBLE.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libFlexiBLE.so (0x00007f4de0088000)
|  	libnvToolsExt.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libnvToolsExt.so.1 (0x00007f4ddbc00000)
|  	libgpubox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libgpubox.so.1 (0x00007f4de007d000)
|  	libcpubox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcpubox.so.1 (0x00007f4de0077000)
|  	libtensorbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libtensorbox.so.1 (0x00007f4de0059000)
|  	libiobox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libiobox.so.1 (0x00007f4de004f000)
|  	libintbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libintbox.so.1 (0x00007f4d63de4000)
|  	libatmx2cbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libatmx2cbox.so.1 (0x00007f4ddff8e000)
|  	libperiodicbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libperiodicbox.so.1 (0x00007f4d48f5d000)
|  	libsqmbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libsqmbox.so.1 (0x00007f4d48bb1000)
|  	libgridbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libgridbox.so.1 (0x00007f4d467e7000)
|  	libdftbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libdftbox.so.1 (0x00007f4d466e6000)
|  	libcibox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcibox.so.1 (0x00007f4d46097000)
|  	libccbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libccbox.so.1 (0x00007f4d45c06000)
|  	libsimbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libsimbox.so.1 (0x00007f4ddff64000)
|  	liboptbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/liboptbox.so.1 (0x00007f4ddff2d000)
|  	libprotobuf.so.25 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libprotobuf.so.25 (0x00007f4d45933000)
|  	libcommbox.so.1 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcommbox.so.1 (0x00007f4d458d2000)
|  	libssl.so.3 => /lib/x86_64-linux-gnu/libssl.so.3 (0x00007f4d4582e000)
|  	libcrypto.so.3 => /lib/x86_64-linux-gnu/libcrypto.so.3 (0x00007f4d45200000)
|  	libcuda.so.1 => /lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f4d43400000)
|  	libcudart.so.12 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcudart.so.12 (0x00007f4d43000000)
|  	libcublas.so.12 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcublas.so.12 (0x00007f4d3c800000)
|  	libcufft.so.11 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcufft.so.11 (0x00007f4d31a00000)
|  	libcusparse.so.12 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcusparse.so.12 (0x00007f4d21c00000)
|  	libcusolver.so.11 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcusolver.so.11 (0x00007f4d1aa00000)
|  	libcublasLt.so.12 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcublasLt.so.12 (0x00007f4cf8200000)
|  	libsvml.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libsvml.so (0x00007f4cf6bd1000)
|  	libirng.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libirng.so (0x00007f4cf6800000)
|  	libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f4cf6400000)
|  	libiomp5.so => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libiomp5.so (0x00007f4cf5e00000)
|  	libcilkrts.so.5 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libcilkrts.so.5 (0x00007f4cf5a00000)
|  	libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f4ddff07000)
|  	libintlc.so.5 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libintlc.so.5 (0x00007f4d457b6000)
|  	libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f4cf5600000)
|  	/lib64/ld-linux-x86-64.so.2 (0x00007f4de067a000)
|  	libnghttp2.so.14 => /lib/x86_64-linux-gnu/libnghttp2.so.14 (0x00007f4ddfedd000)
|  	libidn2.so.0 => /lib/x86_64-linux-gnu/libidn2.so.0 (0x00007f4ddbe10000)
|  	librtmp.so.1 => /lib/x86_64-linux-gnu/librtmp.so.1 (0x00007f4d45797000)
|  	libssh.so.4 => /lib/x86_64-linux-gnu/libssh.so.4 (0x00007f4d4572a000)
|  	libpsl.so.5 => /lib/x86_64-linux-gnu/libpsl.so.5 (0x00007f4d45716000)
|  	libgssapi_krb5.so.2 => /lib/x86_64-linux-gnu/libgssapi_krb5.so.2 (0x00007f4d456c2000)
|  	libldap-2.5.so.0 => /lib/x86_64-linux-gnu/libldap-2.5.so.0 (0x00007f4d45663000)
|  	liblber-2.5.so.0 => /lib/x86_64-linux-gnu/liblber-2.5.so.0 (0x00007f4d45652000)
|  	libzstd.so.1 => /lib/x86_64-linux-gnu/libzstd.so.1 (0x00007f4d45131000)
|  	libbrotlidec.so.1 => /lib/x86_64-linux-gnu/libbrotlidec.so.1 (0x00007f4d45644000)
|  	librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f4ddfed4000)
|  	libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f4ddbe0b000)
|  	libifport.so.5 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libifport.so.5 (0x00007f4d45107000)
|  	libifcoremt.so.5 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libifcoremt.so.5 (0x00007f4d21a86000)
|  	libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f4d45102000)
|  	libnvJitLink.so.12 => /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/lib/libnvJitLink.so.12 (0x00007f4cf2400000)
|  	libunistring.so.2 => /lib/x86_64-linux-gnu/libunistring.so.2 (0x00007f4cf6656000)
|  	libgnutls.so.30 => /lib/x86_64-linux-gnu/libgnutls.so.30 (0x00007f4cf2215000)
|  	libhogweed.so.6 => /lib/x86_64-linux-gnu/libhogweed.so.6 (0x00007f4d433b8000)
|  	libnettle.so.8 => /lib/x86_64-linux-gnu/libnettle.so.8 (0x00007f4d43372000)
|  	libgmp.so.10 => /lib/x86_64-linux-gnu/libgmp.so.10 (0x00007f4d432f0000)
|  	libkrb5.so.3 => /lib/x86_64-linux-gnu/libkrb5.so.3 (0x00007f4d3c735000)
|  	libk5crypto.so.3 => /lib/x86_64-linux-gnu/libk5crypto.so.3 (0x00007f4d432c1000)
|  	libcom_err.so.2 => /lib/x86_64-linux-gnu/libcom_err.so.2 (0x00007f4d450f8000)
|  	libkrb5support.so.0 => /lib/x86_64-linux-gnu/libkrb5support.so.0 (0x00007f4d450ea000)
|  	libsasl2.so.2 => /lib/x86_64-linux-gnu/libsasl2.so.2 (0x00007f4d42fe5000)
|  	libbrotlicommon.so.1 => /lib/x86_64-linux-gnu/libbrotlicommon.so.1 (0x00007f4d42fc2000)
|  	libp11-kit.so.0 => /lib/x86_64-linux-gnu/libp11-kit.so.0 (0x00007f4cf62c5000)
|  	libtasn1.so.6 => /lib/x86_64-linux-gnu/libtasn1.so.6 (0x00007f4d432a9000)
|  	libkeyutils.so.1 => /lib/x86_64-linux-gnu/libkeyutils.so.1 (0x00007f4d450e1000)
|  	libresolv.so.2 => /lib/x86_64-linux-gnu/libresolv.so.2 (0x00007f4d319ec000)
|  	libffi.so.8 => /lib/x86_64-linux-gnu/libffi.so.8 (0x00007f4d319df000)
| #################################################################################################

| Checking Amazon Cloud instance ID...   Not found
| Cannot find license.dat file /global/software/TeraChem/2025.03-intel-2023.2.0-CUDA-12.2.1/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: 25
|  AVAILABLE: 975
| **************************************************************

-----------------------------------
Processed Input file:
                      run minimize
              coordinates geometry.xyz
                   charge 0
                 spinmult 1
                   method wb97xd3
                    basis cc-pvdz
                   purify no
                precision mixed
                cistarget 1
                      cis yes
             cisnumstates 3
                  cismult 1
             cisguessvecs 15
                   cismax 300
               cismaxiter 500
             cisalgorithm davidson
               cisconvtol 1e-05
                cpcisiter 100
                 cpcistol 1e-05
                      scf diis
                    maxit 1000
                     xtol 1e-10
            new_minimizer yes
-----------------------------------
Jobname: geometry
Scratch data will be generated
Scratch directory: ./scr.geometry
| Random number seed: 1513444555

XYZ coordinates geometry.xyz
Molden File Output: ./scr.geometry/geometry.molden
Using basis set: cc-pvdz
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: 1000
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-10
PRECISION: MIXED
Single/Double precision threshold: 1.00e-05
TeraChem will select linear algebra engine
Density matrix guess purification turned off
DFT Functional requested: wb97xd3
Method: wB97X-D3
  wB97X-D3 exchange/correlation functional:  1.0
  Full range Hartree-Fock exchange:          0.195728
  LR Hartree-Fock exchange:                  0.804272
  Range Correction Scaling:                  0.250 a.u. 
Wavefunction: RESTRICTED

 DFT-D code reimplemented following the
 code by S.Grimme, University Bonn 
 based on DFTD3 V3.2 Rev 0         
 
Please cite DFT-D3 work done with this code as:
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
J. Chem. Phys. 132 (2010), 154104
If used with BJ-damping cite also
S. Grimme, S. Ehrlich and L. Goerigk,
J. Comput. Chem. 32 (2011), 1456-1465
For DFT-D2 the reference is
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
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
CIS:   Initial guess is taken from previous step
Z-vec: 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 4090, 24217MB, CC 8.9 -- CPU THREAD 0
| -------------------------------------------------------------------
| CPU Memory Available: 32194.88 MegaWords 
| GPU Memory Available: 2771.16 MegaWords 
| Maximum recommended basis set size: 19400 basis functions
|  (limited by GPU memory)
| -------------------------------------------------------------------
| Initialize GPUBox with 128 MW of memory


Basis set:       cc-pvdz
Total atoms:     35
Total charge:    0
Total electrons: 190 (95-alpha, 95-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  417
Total AO shells: 180 (96 S-shells; 61 P-shells; 23 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 2476.947564365849 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       : 197
-=#     Constraint  : 0
-=#     Distance    : 37
-=#     Angle       : 51
-=#     OutofPlane  : 12
-=#     Dihedral    : 93
-=#     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 105 Delocalized Coordinates

Using WF guess from previous time step during MD.
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-
DFTD Energy:    -0.0221864 hartree
| Total AOs: 417    Total MOs: 417
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 37142 (1061 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.01 s
DFT grid points: 101990 (2914 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.2497830700   -2225.8182010415   190.0004598942  -144.5900751866   -2225.8182010415     0.90  
|                 >>> SWITCHING TO GRID 0 <<<
|    2     0.2329308191      -2.1431401568   189.9963782992  -149.0020091530   -2227.9613411982     0.74  
|    3     0.1381017740      -3.7553101326   189.9972757592  -148.6101614897   -2231.7166513309     0.71  
|    4     0.0299539664      -0.5968654818   189.9962365123  -147.6554497037   -2232.3135168127     0.62  
|    5     0.0086054103      -0.0466061659   189.9962165179  -147.8814965970   -2232.3601229786     0.55  
|    6     0.0042491088      -0.0066632036   189.9962592299  -147.9009670994   -2232.3667861822     0.49  
|                 >>> SWITCHING TO GRID 1 <<<
|    7     0.0017383637      +0.0097686781   190.0005592534  -147.8916466402   -2232.3570175041     0.67  
|    8     0.0007740983      -0.0001625736   190.0005594802  -147.8828789742   -2232.3571800776     0.64  
|    9     0.0004753252      -0.0000397149   190.0005603808  -147.8774154225   -2232.3572197925     0.96  
|   10     0.0001334387      -0.0000113743   190.0005615528  -147.8764268495   -2232.3572311668     0.61  
|   11     0.0000661012      -0.0000009777   190.0005612980  -147.8769188097   -2232.3572321445     0.57  
|   12     0.0000373442      -0.0000004733   190.0005615584  -147.8773680821   -2232.3572326178     0.56  
|   13     0.0000163897      -0.0000003213   190.0005615721  -147.8774381752   -2232.3572329391     0.55  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -2232.3572329391 a.u.
| WARNING: Final energy is higher than the lowest energy by    0.0095532.
DISPERSION CONTRIBUTION TO ENERGY: -0.0221863679 a.u.
HOMO-LUMO GAP: 8.358 eV
CENTER OF MASS: {-1.045911, 0.038290, -0.276102} ANGS
DIPOLE MOMENT: {7.475999, -2.980615, 1.036412} (|D| = 8.114726) DEBYE

  Restricted CIS Parameters
--------------------------------------------
Number of occupied orbitals:            95
Number of virtual orbitals:            322
Number of molecular orbitals:          417
Number of basis functions:             417
Multiplicity of target state:      singlet

 Generating 2nd functional diffs
      Davidson Diagonalization Parameters
-----------------------------------------------
Number of roots to find:                    3
Number of guess vectors:                   15
Maximum subspace size:                    300
Number of vectors to save:                  3
Collapse vectors per root:                  2
Number of CSFs:                         30590
Maximum Davidson iterations:              500
Residual convergence:                 1.0e-05
Orthogonality tolerance:              1.0e-12
Use incremental sigma vectors:             No

Davidson memory usage: 149.96 MB

Guess Vectors:
  95 ->  96 : D -> V :     0.307163
  94 ->  96 : D -> V :     0.333149
  95 ->  97 : D -> V :     0.336670
  95 ->  98 : D -> V :     0.354267
  93 ->  96 : D -> V :     0.355519
  95 ->  99 : D -> V :     0.361166
  94 ->  97 : D -> V :     0.362656
  92 ->  96 : D -> V :     0.367365
  91 ->  96 : D -> V :     0.370696
  90 ->  96 : D -> V :     0.376938
  94 ->  98 : D -> V :     0.380254
  93 ->  97 : D -> V :     0.385026
  89 ->  96 : D -> V :     0.386698
  94 ->  99 : D -> V :     0.387152
  88 ->  96 : D -> V :     0.388331

  Root           Eigenvalue       Energy Change        Residual
-------------------------------------------------------------------
Iteration:    0   Subspace Size:   15
Root: 1:         0.18689211         0.18689211         0.12099231  
Root: 2:         0.20930055         0.20930055         0.06475732  
Root: 3:         0.21501129         0.21501129         0.09386303  

Iteration:    1   Subspace Size:   18
Root: 1:         0.17102933        -0.01586278         0.03244988  
Root: 2:         0.19869475        -0.01060580         0.04040486  
Root: 3:         0.20324455        -0.01176675         0.03941415  

Iteration:    2   Subspace Size:   21
Root: 1:         0.16891930        -0.00211003         0.01606770  
Root: 2:         0.19638219        -0.00231255         0.01898646  
Root: 3:         0.19834507        -0.00489948         0.03081273  

Iteration:    3   Subspace Size:   24
Root: 1:         0.16857812        -0.00034118         0.00626863  
Root: 2:         0.19558686        -0.00079534         0.01303944  
Root: 3:         0.19620573        -0.00213933         0.02044189  

Iteration:    4   Subspace Size:   27
Root: 1:         0.16851059        -0.00006752         0.00299972  
Root: 2:         0.19501195        -0.00057491         0.01260425  
Root: 3:         0.19546425        -0.00074149         0.00768627  

Iteration:    5   Subspace Size:   30
Root: 1:         0.16849561        -0.00001498         0.00162210  
Root: 2:         0.19463628        -0.00037567         0.00813304  
Root: 3:         0.19536108        -0.00010317         0.00457864  

Iteration:    6   Subspace Size:   33
Root: 1:         0.16849060        -0.00000500         0.00098549  
Root: 2:         0.19448932        -0.00014696         0.00506265  
Root: 3:         0.19530014        -0.00006094         0.00408662  

Iteration:    7   Subspace Size:   36
Root: 1:         0.16848920        -0.00000140         0.00043386  
Root: 2:         0.19441178        -0.00007754         0.00478842  
Root: 3:         0.19524899        -0.00005115         0.00415232  

Iteration:    8   Subspace Size:   39
Root: 1:         0.16848895        -0.00000025         0.00016636  
Root: 2:         0.19433970        -0.00007208         0.00544693  
Root: 3:         0.19519369        -0.00005529         0.00505546  

Iteration:    9   Subspace Size:   42
Root: 1:         0.16848892        -0.00000003         0.00006397  
Root: 2:         0.19417518        -0.00016452         0.01000277  
Root: 3:         0.19503030        -0.00016339         0.01030388  

Iteration:   10   Subspace Size:   45
Root: 1:         0.16848891        -0.00000001         0.00003046  
Root: 2:         0.19367882        -0.00049636         0.01359646  
Root: 3:         0.19469151        -0.00033880         0.00812672  

Iteration:   11   Subspace Size:   48
Root: 1:         0.16848891        -0.00000000         0.00001812  
Root: 2:         0.19329257        -0.00038624         0.00784693  
Root: 3:         0.19459463        -0.00009688         0.00328743  

Iteration:   12   Subspace Size:   51
Root: 1:         0.16848891        -0.00000000         0.00000800  Converged
Root: 2:         0.19318669        -0.00010589         0.00369511  
Root: 3:         0.19457751        -0.00001712         0.00149042  

Iteration:   13   Subspace Size:   53
Root: 1:         0.16848891        -0.00000000         0.00000427  Converged
Root: 2:         0.19317025        -0.00001644         0.00146837  
Root: 3:         0.19457464        -0.00000287         0.00066051  

Iteration:   14   Subspace Size:   55
Root: 1:         0.16848891        -0.00000000         0.00000307  Converged
Root: 2:         0.19316725        -0.00000299         0.00062043  
Root: 3:         0.19457403        -0.00000062         0.00028291  

Iteration:   15   Subspace Size:   57
Root: 1:         0.16848891        -0.00000000         0.00000293  Converged
Root: 2:         0.19316672        -0.00000054         0.00028400  
Root: 3:         0.19457391        -0.00000011         0.00012989  

Iteration:   16   Subspace Size:   59
Root: 1:         0.16848891        -0.00000000         0.00000292  Converged
Root: 2:         0.19316663        -0.00000009         0.00010636  
Root: 3:         0.19457389        -0.00000002         0.00004631  

Iteration:   17   Subspace Size:   61
Root: 1:         0.16848891        -0.00000000         0.00000290  Converged
Root: 2:         0.19316661        -0.00000002         0.00005013  
Root: 3:         0.19457389        -0.00000000         0.00002063  

Iteration:   18   Subspace Size:   63
Root: 1:         0.16848891        -0.00000000         0.00000288  Converged
Root: 2:         0.19316661        -0.00000000         0.00001949  
Root: 3:         0.19457389        -0.00000000         0.00000840  Converged

Iteration:   19   Subspace Size:   64
Root: 1:         0.16848891        -0.00000000         0.00000286  Converged
Root: 2:         0.19316661        -0.00000000         0.00000773  Converged
Root: 3:         0.19457389        -0.00000000         0.00000404  Converged

Davidson converged in 19 iterations
64 sigma vectors were formed

Computing orbital relaxation for Root 1
Solving CPSCF equations
Using DIIS solver

 Iter         Residual      
------  --------------------
    1      0.210262769526
    2      0.256546242520
    3      0.026916430321
    4      0.004146345323
    5      0.002243638890
    6      0.000773146381
    7      0.000298764162
    8      0.000125841150
    9      0.000056235217

CPSCF converged


Root 1: Total Excited State Gradient (Hartree/Bohr)

 Atom         dE/dX              dE/dY              dE/dZ
------  -----------------  -----------------  -----------------
    1       0.0038218689      -0.0027560977       0.0011246886
    2      -0.0172056766       0.0119400355       0.0059623799
    3       0.0013718726      -0.0013635136      -0.0009191478
    4      -0.0200105125      -0.0243037393      -0.0118366509
    5       0.0069006055      -0.0112632381      -0.0038217588
    6      -0.0137384857       0.0015083476      -0.0030978199
    7       0.0205783446       0.0003907835       0.0042807475
    8      -0.0152871769       0.0371812880       0.0058599115
    9       0.0626491417      -0.0141418470       0.0155017101
   10      -0.0795139206       0.0605330370       0.0181053609
   11       0.0111286138      -0.0106587485      -0.0095951248
   12       0.0534335160      -0.0568836790      -0.0108953637
   13      -0.0309409865       0.0039462572       0.0001129261
   14       0.0095061754      -0.0091993150      -0.0108272821
   15      -0.0075565305       0.0004521828      -0.0049722527
   16       0.0073600668      -0.0013835362       0.0031642457
   17      -0.0029449428       0.0006989239      -0.0006906229
   18      -0.0072128058       0.0012594181       0.0029705040
   19       0.0103317102       0.0062289433       0.0156858733
   20       0.0011312627      -0.0017717162      -0.0038676566
   21       0.0157446164       0.0071237112      -0.0080395780
   22      -0.0030100030      -0.0007279293      -0.0040795437
   23       0.0001298978      -0.0009033231       0.0008584647
   24       0.0003631822       0.0004945605      -0.0005927965
   25       0.0000542388      -0.0006255032       0.0005037406
   26      -0.0002486848       0.0008044494      -0.0000751984
   27      -0.0004381009      -0.0005287606      -0.0000666824
   28       0.0005598642       0.0003368910       0.0004066148
   29      -0.0000738791       0.0000855095       0.0006361247
   30       0.0000150411      -0.0002461744       0.0002303349
   31      -0.0000350267      -0.0002930736       0.0006491654
   32      -0.0000958391       0.0005530089      -0.0001030768
   33      -0.0070397056       0.0024055092      -0.0023621397
   34       0.0001199969       0.0003082253       0.0002353530
   35       0.0001522614       0.0007991129      -0.0004454502

  Root   Total Energy (a.u.)   Ex. Energy (a.u.)     Ex. Energy (eV)     Ex. Energy (nm)
-----------------------------------------------------------------------------------------
     1      -2232.18874403          0.16848891          4.58481582        270.42355778
     2      -2232.16406633          0.19316661          5.25632995        235.87602346
     3      -2232.16265905          0.19457389          5.29462410        234.17001546

Unrelaxed excited state dipole moments:

  Root       Dx         Dy         Dz         |D|  (Debye)
------------------------------------------------------------
     1     2.5184    -0.3064     0.1927     2.5443
     2     7.6002    -2.9834    -0.1189     8.1656
     3     5.9249    -3.6854     0.9777     7.0457

Relaxed excited state dipole moments:

  Root       Dx         Dy         Dz         |D|  (Debye)
------------------------------------------------------------
     1     3.9626    -1.4688     0.3545     4.2408

Transition dipole moments:

  Root       Tx         Ty         Tz         |T| (a.u.)
----------------------------------------------------------
     1    -1.8703     0.9355    -0.2023     2.1009
     2    -0.4863    -0.0319     0.1173     0.5012
     3    -0.1170     0.1383     0.1703     0.2486

Transition dipole moments between excited states:

    Transition       Tx         Ty         Tz         |T| (a.u.)
------------------------------------------------------------------
     1 ->    2     0.0430    -0.1491    -0.3526     0.3852
     1 ->    3    -0.2806    -0.3585    -0.1166     0.4699
     2 ->    3     0.0766     0.0397    -0.0604     0.1054

Velocity transition dipole moments:

  Root       Tx         Ty         Tz         |T| (a.u.)
----------------------------------------------------------
     1     0.1400    -0.0170     0.0371     0.1458
     2     0.0467     0.0039     0.0179     0.0502
     3     0.0243    -0.0053     0.0400     0.0471

Magnetic transition dipole moments and rotational strengths:

  Root       Lx         Ly         Lz       R(len)     R(vel) (a.u.)
--------------------------------------------------------------------
     1    -0.0373     0.0562     1.2119     0.1228     0.2303
     2    -0.0293     0.3376    -0.0710     0.0048    -0.0068
     3     0.1957    -0.3620     0.3372     0.0155     0.1036


Electric transition quadrupole moments (Cartesian):

   Root       Qxy        Qxz        Qyz        Qxx        Qyy        Qzz       norm (a.u.)
--------------------------------------------------------------------------------------------
     1     3.1422    -0.5260     0.4589    -2.0755    -3.5023     1.1803     5.3224
     2    -2.6036     0.1143    -0.4312     8.7765     0.7828    -1.1759     9.2737
     3    -0.9645     0.6528    -0.7580     0.6181     0.4641     0.8226     1.7903

Root 1: Largest CI coefficients:
  95 ->  96 : D -> V :   0.911620
  94 ->  96 : D -> V :  -0.222658
  93 ->  96 : D -> V :   0.184921

Root 2: Largest CI coefficients:
  95 ->  98 : D -> V :   0.640927
  94 ->  96 : D -> V :   0.359612
  94 ->  98 : D -> V :   0.335110
  95 ->  99 : D -> V :  -0.313293
  91 ->  99 : D -> V :  -0.291147
  95 ->  97 : D -> V :   0.141557
  82 ->  99 : D -> V :  -0.127639
  93 ->  96 : D -> V :  -0.116941
  91 ->  96 : D -> V :  -0.115473
  93 ->  98 : D -> V :  -0.114245
  90 ->  99 : D -> V :   0.112236

Root 3: Largest CI coefficients:
  93 ->  96 : D -> V :  -0.545652
  88 ->  96 : D -> V :   0.525350
  95 ->  97 : D -> V :   0.295697
  85 ->  96 : D -> V :   0.236164
  94 ->  96 : D -> V :  -0.225871
  88 ->  97 : D -> V :  -0.196202
  94 ->  97 : D -> V :  -0.161812
  86 ->  96 : D -> V :  -0.139979
  87 ->  96 : D -> V :  -0.124180
  90 ->  96 : D -> V :   0.121440

  Final Excited State Results:

  Root   Total Energy (a.u.)   Ex. Energy (eV)   Osc. (a.u.)   < S^2 >   Max CI Coeff.      Excitation
------------------------------------------------------------------------------------------------------------
     1       -2232.18874403        4.58481582       0.4958      0.0000      0.911620     95 ->  96 : D -> V
     2       -2232.16406633        5.25632995       0.0324      0.0000      0.640927     95 ->  98 : D -> V
     3       -2232.16265905        5.29462410       0.0080      0.0000     -0.545652     93 ->  96 : D -> V


Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0038218689    -0.0027560977     0.0011246886
   -0.0172056766     0.0119400355     0.0059623799
    0.0013718726    -0.0013635136    -0.0009191478
   -0.0200105125    -0.0243037393    -0.0118366509
    0.0069006055    -0.0112632381    -0.0038217588
   -0.0137384857     0.0015083476    -0.0030978199
    0.0205783446     0.0003907835     0.0042807475
   -0.0152871769     0.0371812880     0.0058599115
    0.0626491417    -0.0141418470     0.0155017101
   -0.0795139206     0.0605330370     0.0181053609
    0.0111286138    -0.0106587485    -0.0095951248
    0.0534335160    -0.0568836790    -0.0108953637
   -0.0309409865     0.0039462572     0.0001129261
    0.0095061754    -0.0091993150    -0.0108272821
   -0.0075565305     0.0004521828    -0.0049722527
    0.0073600668    -0.0013835362     0.0031642457
   -0.0029449428     0.0006989239    -0.0006906229
   -0.0072128058     0.0012594181     0.0029705040
    0.0103317102     0.0062289433     0.0156858733
    0.0011312627    -0.0017717162    -0.0038676566
    0.0157446164     0.0071237112    -0.0080395780
   -0.0030100030    -0.0007279293    -0.0040795437
    0.0001298978    -0.0009033231     0.0008584647
    0.0003631822     0.0004945605    -0.0005927965
    0.0000542388    -0.0006255032     0.0005037406
   -0.0002486848     0.0008044494    -0.0000751984
   -0.0004381009    -0.0005287606    -0.0000666824
    0.0005598642     0.0003368910     0.0004066148
   -0.0000738791     0.0000855095     0.0006361247
    0.0000150411    -0.0002461744     0.0002303349
   -0.0000350267    -0.0002930736     0.0006491654
   -0.0000958391     0.0005530089    -0.0001030768
   -0.0070397056     0.0024055092    -0.0023621397
    0.0001199969     0.0003082253     0.0002353530
    0.0001522614     0.0007991129    -0.0004454502
-=#=-    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   -2232.1887440266        -     -    2.813e-02 N    7.951e-02 N        -     -        -     -
-=#=-----------------------------------=#=-
-=#=-      Optimization Cycle     1   -=#=-
-=#=-----------------------------------=#=-
-=#  Finding Optimization Step, Current Trust Radius: 1.0000e-01
-=#  Cartesian Step Size: 9.0423e-02, Expected Delta-E: -1.4613e-02
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-
DFTD Energy:    -0.0221590 hartree
| Total AOs: 417    Total MOs: 417
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 37148 (1061 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.01 s
DFT grid points: 101984 (2913 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0718169455   -2232.2747437080   189.8797131914  -147.8162277851   -2232.2747437080     0.91  
|                 >>> SWITCHING TO GRID 0 <<<
|    2     0.0049796514      -0.0793424249   189.9982527902  -147.8775777745   -2232.3540861329     0.50  
|    3     0.0047162322      -0.0016680716   189.9982509091  -147.8740948607   -2232.3557542045     0.48  
|    4     0.0013908651      -0.0021633545   189.9982513009  -147.8639297523   -2232.3579175590     0.45  
|                 >>> SWITCHING TO GRID 1 <<<
|    5     0.0015089513      +0.0102650517   190.0005964628  -147.8637456275   -2232.3476525074     0.63  
|    6     0.0009117322      -0.0000678254   190.0005973257  -147.8553820413   -2232.3477203327     0.61  
|    7     0.0002349239      -0.0000392012   190.0005976388  -147.8463677364   -2232.3477595340     0.64  
|    8     0.0000984991      -0.0000036735   190.0005981568  -147.8460599701   -2232.3477632075     0.57  
|    9     0.0000455839      -0.0000009098   190.0005979372  -147.8462816658   -2232.3477641173     0.94  
|   10     0.0000184815      -0.0000002902   190.0005980326  -147.8464952420   -2232.3477644075     0.54  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -2232.3477644075 a.u.
| WARNING: Final energy is higher than the lowest energy by     0.010153.
DISPERSION CONTRIBUTION TO ENERGY: -0.0221589706 a.u.
HOMO-LUMO GAP: 7.520 eV
CENTER OF MASS: {-1.041631, 0.008028, -0.274486} ANGS
DIPOLE MOMENT: {7.547098, -2.740479, 0.951110} (|D| = 8.085390) DEBYE

  Restricted CIS Parameters
--------------------------------------------
Number of occupied orbitals:            95
Number of virtual orbitals:            322
Number of molecular orbitals:          417
Number of basis functions:             417
Multiplicity of target state:      singlet

 Generating 2nd functional diffs
      Davidson Diagonalization Parameters
-----------------------------------------------
Number of roots to find:                    3
Number of guess vectors:                   15
Maximum subspace size:                    300
Number of vectors to save:                  3
Collapse vectors per root:                  2
Number of CSFs:                         30590
Maximum Davidson iterations:              500
Residual convergence:                 1.0e-05
Orthogonality tolerance:              1.0e-12
Use incremental sigma vectors:             No

Davidson memory usage: 149.96 MB


  Root           Eigenvalue       Energy Change        Residual
-------------------------------------------------------------------
Iteration:    0   Subspace Size:    3
Root: 1:         0.14553114         0.14553114         0.06398247  
Root: 2:         0.18710721         0.18710721         0.04993419  
Root: 3:         0.18932606         0.18932606         0.08782387  

Iteration:    1   Subspace Size:    6
Root: 1:         0.14316473        -0.00236642         0.02036064  
Root: 2:         0.18500668        -0.00210053         0.02774928  
Root: 3:         0.18559637        -0.00372969         0.02702528  

Iteration:    2   Subspace Size:    9
Root: 1:         0.14283984        -0.00032489         0.00890339  
Root: 2:         0.18433740        -0.00066928         0.01588405  
Root: 3:         0.18515858        -0.00043779         0.01146007  

Iteration:    3   Subspace Size:   12
Root: 1:         0.14270224        -0.00013760         0.00838880  
Root: 2:         0.18398870        -0.00034871         0.01480092  
Root: 3:         0.18496671        -0.00019187         0.01288102  

Iteration:    4   Subspace Size:   15
Root: 1:         0.14266245        -0.00003979         0.00265516  
Root: 2:         0.18360615        -0.00038255         0.01706646  
Root: 3:         0.18482129        -0.00014541         0.00698128  

Iteration:    5   Subspace Size:   18
Root: 1:         0.14265233        -0.00001012         0.00210970  
Root: 2:         0.18334516        -0.00026099         0.00929627  
Root: 3:         0.18474030        -0.00008100         0.00734121  

Iteration:    6   Subspace Size:   21
Root: 1:         0.14265004        -0.00000228         0.00058945  
Root: 2:         0.18317906        -0.00016609         0.01031363  
Root: 3:         0.18466918        -0.00007112         0.00576639  

Iteration:    7   Subspace Size:   24
Root: 1:         0.14264970        -0.00000034         0.00032966  
Root: 2:         0.18307266        -0.00010641         0.00502757  
Root: 3:         0.18462281        -0.00004637         0.00443457  

Iteration:    8   Subspace Size:   27
Root: 1:         0.14264963        -0.00000007         0.00009531  
Root: 2:         0.18302686        -0.00004580         0.00499775  
Root: 3:         0.18459775        -0.00002505         0.00336345  

Iteration:    9   Subspace Size:   30
Root: 1:         0.14264963        -0.00000001         0.00004132  
Root: 2:         0.18299320        -0.00003365         0.00294448  
Root: 3:         0.18457966        -0.00001809         0.00210163  

Iteration:   10   Subspace Size:   33
Root: 1:         0.14264962        -0.00000000         0.00001612  
Root: 2:         0.18298241        -0.00001079         0.00155457  
Root: 3:         0.18457058        -0.00000908         0.00163997  

Iteration:   11   Subspace Size:   36
Root: 1:         0.14264962        -0.00000000         0.00000703  Converged
Root: 2:         0.18297912        -0.00000329         0.00086278  
Root: 3:         0.18456605        -0.00000453         0.00107989  

Iteration:   12   Subspace Size:   38
Root: 1:         0.14264962        -0.00000000         0.00000636  Converged
Root: 2:         0.18297795        -0.00000117         0.00053011  
Root: 3:         0.18456412        -0.00000193         0.00066050  

Iteration:   13   Subspace Size:   40
Root: 1:         0.14264962        -0.00000000         0.00000637  Converged
Root: 2:         0.18297748        -0.00000047         0.00034517  
Root: 3:         0.18456337        -0.00000074         0.00041365  

Iteration:   14   Subspace Size:   42
Root: 1:         0.14264962        -0.00000000         0.00000636  Converged
Root: 2:         0.18297729        -0.00000019         0.00020603  
Root: 3:         0.18456301        -0.00000036         0.00030680  

Iteration:   15   Subspace Size:   44
Root: 1:         0.14264962        -0.00000000         0.00000620  Converged
Root: 2:         0.18297724        -0.00000006         0.00010826  
Root: 3:         0.18456286        -0.00000015         0.00018379  

Iteration:   16   Subspace Size:   46
Root: 1:         0.14264962        -0.00000000         0.00000621  Converged
Root: 2:         0.18297722        -0.00000001         0.00004757  
Root: 3:         0.18456280        -0.00000006         0.00011446  

Iteration:   17   Subspace Size:   48
Root: 1:         0.14264962        -0.00000000         0.00000628  Converged
Root: 2:         0.18297722        -0.00000000         0.00002381  
Root: 3:         0.18456278        -0.00000002         0.00006322  

Iteration:   18   Subspace Size:   50
Root: 1:         0.14264962        -0.00000000         0.00000625  Converged
Root: 2:         0.18297722        -0.00000000         0.00001091  
Root: 3:         0.18456278        -0.00000000         0.00002528  

Iteration:   19   Subspace Size:   52
Root: 1:         0.14264962        -0.00000000         0.00000598  Converged
Root: 2:         0.18297722        -0.00000000         0.00000532  Converged
Root: 3:         0.18456278        -0.00000000         0.00001557  

Iteration:   20   Subspace Size:   53
Root: 1:         0.14264962        -0.00000000         0.00000594  Converged
Root: 2:         0.18297722        -0.00000000         0.00000476  Converged
Root: 3:         0.18456278        -0.00000000         0.00000746  Converged

Davidson converged in 20 iterations
53 sigma vectors were formed

Computing orbital relaxation for Root 1
Solving CPSCF equations
Using DIIS solver

 Iter         Residual      
------  --------------------
    1      0.036664113885
    2      0.036613769511
    3      0.005585173734
    4      0.004366887170
    5      0.001605396428
    6      0.000987403735
    7      0.000323880141
    8      0.000130786350
    9      0.000062882984

CPSCF converged


Root 1: Total Excited State Gradient (Hartree/Bohr)

 Atom         dE/dX              dE/dY              dE/dZ
------  -----------------  -----------------  -----------------
    1       0.0030727341      -0.0012890665      -0.0000022710
    2      -0.0093975413       0.0059255472       0.0047835695
    3       0.0011032574      -0.0009735723       0.0004623674
    4      -0.0019120775      -0.0058038669      -0.0035614121
    5       0.0012903258       0.0057805791      -0.0018348970
    6       0.0021613058      -0.0057908974      -0.0006316101
    7       0.0038528535       0.0056951820       0.0012903094
    8      -0.0098850566       0.0037225658      -0.0008167422
    9       0.0110698205      -0.0105949256       0.0062076152
   10      -0.0179385498       0.0069520934       0.0057781592
   11       0.0048908393      -0.0011745674      -0.0061084946
   12       0.0153148770      -0.0135232919      -0.0041040495
   13      -0.0167096066       0.0019257406      -0.0000186499
   14       0.0065559194      -0.0064284439       0.0052178287
   15      -0.0009453957      -0.0008976199      -0.0048468527
   16       0.0016260625       0.0004844264       0.0011825704
   17      -0.0019017844       0.0002287561      -0.0005729966
   18       0.0000713557       0.0003026599      -0.0007295871
   19       0.0024291278       0.0043821307       0.0039843852
   20       0.0006740327      -0.0013054619      -0.0011235624
   21       0.0086441435       0.0092511806      -0.0060558878
   22      -0.0023298473      -0.0015178081      -0.0005479588
   23       0.0006865333      -0.0023998834      -0.0009087856
   24      -0.0003171200       0.0001813630      -0.0000684243
   25      -0.0001451430       0.0002020079      -0.0000057688
   26      -0.0002947421       0.0003667865      -0.0001153053
   27      -0.0000971545       0.0001575169       0.0002449836
   28      -0.0002696266      -0.0002247153       0.0000415002
   29       0.0000295187       0.0000336104       0.0000053545
   30      -0.0000734030       0.0002755616       0.0000443925
   31       0.0004262311       0.0004121111       0.0007955158
   32      -0.0014343217       0.0005198192      -0.0002589298
   33      -0.0011785772       0.0040767987       0.0017176418
   34       0.0001160299       0.0008590215       0.0005152728
   35       0.0008149791       0.0001886620       0.0000407193

  Root   Total Energy (a.u.)   Ex. Energy (a.u.)     Ex. Energy (eV)     Ex. Energy (nm)
-----------------------------------------------------------------------------------------
     1      -2232.20511478          0.14264962          3.88169310        319.40758158
     2      -2232.16478719          0.18297722          4.97906262        249.01116959
     3      -2232.16320163          0.18456278          5.02220788        246.87194077

Unrelaxed excited state dipole moments:

  Root       Dx         Dy         Dz         |D|  (Debye)
------------------------------------------------------------
     1     1.9968     0.1873     0.1730     2.0131
     2     3.5436     0.2885     1.8369     4.0018
     3     4.3486    -1.3694    -0.3318     4.5712

Relaxed excited state dipole moments:

  Root       Dx         Dy         Dz         |D|  (Debye)
------------------------------------------------------------
     1     3.9340    -1.2888     0.2761     4.1489

Transition dipole moments:

  Root       Tx         Ty         Tz         |T| (a.u.)
----------------------------------------------------------
     1    -2.1061     1.0063    -0.2518     2.3477
     2    -0.0007    -0.2513    -0.1772     0.3075
     3    -0.2506    -0.1469     0.0018     0.2905

Transition dipole moments between excited states:

    Transition       Tx         Ty         Tz         |T| (a.u.)
------------------------------------------------------------------
     1 ->    2     0.2400     0.5534     0.0278     0.6039
     1 ->    3    -0.7710    -0.0966    -0.5336     0.9426
     2 ->    3     0.1481    -0.0089     0.0185     0.1495

Velocity transition dipole moments:

  Root       Tx         Ty         Tz         |T| (a.u.)
----------------------------------------------------------
     1     0.1025     0.0086     0.0347     0.1085
     2    -0.0130    -0.0000    -0.0372     0.0394
     3     0.0415     0.0115     0.0144     0.0454

Magnetic transition dipole moments and rotational strengths:

  Root       Lx         Ly         Lz       R(len)     R(vel) (a.u.)
--------------------------------------------------------------------
     1    -0.0197     0.0309     1.1823     0.2251     0.2755
     2    -0.0411     0.3601    -0.5181    -0.0014     0.1083
     3    -0.0138     0.2540     0.0183     0.0338     0.0142


Electric transition quadrupole moments (Cartesian):

   Root       Qxy        Qxz        Qyz        Qxx        Qyy        Qzz       norm (a.u.)
--------------------------------------------------------------------------------------------
     1     3.4654    -0.4890     0.5445    -2.6046    -3.8137     1.3677     5.9786
     2     0.1836    -0.2376     0.0488     1.8077    -0.1474    -1.2938     2.2486
     3    -3.5084     0.5071    -0.5820     8.7959     1.4593    -0.7500     9.6418

Root 1: Largest CI coefficients:
  95 ->  96 : D -> V :   0.944328
  93 ->  96 : D -> V :   0.167577
  94 ->  96 : D -> V :  -0.130207

Root 2: Largest CI coefficients:
  93 ->  96 : D -> V :   0.583348
  95 ->  97 : D -> V :  -0.440964
  94 ->  96 : D -> V :   0.438435
  94 ->  97 : D -> V :   0.188094
  84 ->  96 : D -> V :   0.155125
  95 ->  99 : D -> V :  -0.151320
  88 ->  96 : D -> V :   0.140045
  92 ->  97 : D -> V :  -0.122581
  83 ->  96 : D -> V :   0.118828
  92 ->  96 : D -> V :   0.108901
  90 ->  96 : D -> V :  -0.101382
  94 ->  98 : D -> V :   0.101337

Root 3: Largest CI coefficients:
  94 ->  96 : D -> V :   0.505216
  95 ->  98 : D -> V :   0.434745
  95 ->  97 : D -> V :   0.382862
  95 ->  99 : D -> V :  -0.302462
  94 ->  98 : D -> V :   0.224662
  93 ->  96 : D -> V :  -0.175560
  91 ->  99 : D -> V :  -0.174184
  88 ->  96 : D -> V :   0.164212
  94 ->  97 : D -> V :  -0.124884
  92 ->  96 : D -> V :  -0.118471
  83 ->  96 : D -> V :  -0.116183
  84 ->  96 : D -> V :  -0.111916
  91 ->  96 : D -> V :  -0.104705

  Final Excited State Results:

  Root   Total Energy (a.u.)   Ex. Energy (eV)   Osc. (a.u.)   < S^2 >   Max CI Coeff.      Excitation
------------------------------------------------------------------------------------------------------------
     1       -2232.20511478        3.88169310       0.5242      0.0000      0.944328     95 ->  96 : D -> V
     2       -2232.16478719        4.97906262       0.0115      0.0000      0.583348     93 ->  96 : D -> V
     3       -2232.16320163        5.02220788       0.0104      0.0000      0.505216     94 ->  96 : D -> V


Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0030727341    -0.0012890665    -0.0000022710
   -0.0093975413     0.0059255472     0.0047835695
    0.0011032574    -0.0009735723     0.0004623674
   -0.0019120775    -0.0058038669    -0.0035614121
    0.0012903258     0.0057805791    -0.0018348970
    0.0021613058    -0.0057908974    -0.0006316101
    0.0038528535     0.0056951820     0.0012903094
   -0.0098850566     0.0037225658    -0.0008167422
    0.0110698205    -0.0105949256     0.0062076152
   -0.0179385498     0.0069520934     0.0057781592
    0.0048908393    -0.0011745674    -0.0061084946
    0.0153148770    -0.0135232919    -0.0041040495
   -0.0167096066     0.0019257406    -0.0000186499
    0.0065559194    -0.0064284439     0.0052178287
   -0.0009453957    -0.0008976199    -0.0048468527
    0.0016260625     0.0004844264     0.0011825704
   -0.0019017844     0.0002287561    -0.0005729966
    0.0000713557     0.0003026599    -0.0007295871
    0.0024291278     0.0043821307     0.0039843852
    0.0006740327    -0.0013054619    -0.0011235624
    0.0086441435     0.0092511806    -0.0060558878
   -0.0023298473    -0.0015178081    -0.0005479588
    0.0006865333    -0.0023998834    -0.0009087856
   -0.0003171200     0.0001813630    -0.0000684243
   -0.0001451430     0.0002020079    -0.0000057688
   -0.0002947421     0.0003667865    -0.0001153053
   -0.0000971545     0.0001575169     0.0002449836
   -0.0002696266    -0.0002247153     0.0000415002
    0.0000295187     0.0000336104     0.0000053545
   -0.0000734030     0.0002755616     0.0000443925
    0.0004262311     0.0004121111     0.0007955158
   -0.0014343217     0.0005198192    -0.0002589298
   -0.0011785772     0.0040767987     0.0017176418
    0.0001160299     0.0008590215     0.0005152728
    0.0008149791     0.0001886620     0.0000407193
-=#=-    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   -2232.2051147843   -1.637e-02 N    8.165e-03 N    1.794e-02 N    9.042e-02 N    2.036e-01 N
-=#  Adjusting Trust Radius
|-=#  Step Quality:   1.1203 (Good)
-=#  Increasing trust radius 1.0000e-01 -> 1.4142e-01
-=#  Updating Hessian with BFGS
-=#  Hessian Eigenvalues:  8.5156e-01  8.3929e-01  6.1497e-01 ...  2.3000e-02  2.3000e-02  1.9931e-02
-=#=-----------------------------------=#=-
-=#=-      Optimization Cycle     2   -=#=-
-=#=-----------------------------------=#=-
-=#  Finding Optimization Step, Current Trust Radius: 1.4142e-01
-=#  Cartesian Step Size: 1.4314e-01, Expected Delta-E: -6.3384e-03
-=#=-   Getting Energy and Gradient   -=#=-
-=#=-      (We'll Be Right Back)      -=#=-
DFTD Energy:    -0.0220674 hartree
| Total AOs: 417    Total MOs: 417
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 37148 (1061 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.01 s
DFT grid points: 101994 (2914 points/atom)

| Job finished: Tue Jun 17 21:19:41 2025

