example_eom.out

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 Q-Chem 6.1.0 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
 http://arma.sourceforge.net/

 Q-Chem begins on Tue Jul 18 18:04:40 2023  

orc23
 Host: 0

     Scratch files written to /scratch/sven/qchem4557//
 Processing $rem in /qcsoftware/qchem_latest/config/preferences:
 Processing $rem in /home/users/sven/.qchemrc:

 Checking the input file for inconsistencies... 	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$ COMMENT
    Performing an EOM-IP-CCSD calculation including SOC
$end

$molecule
0 1
O     0.00000000  0.00000000  0.13475163
H     0.00000000 -1.70748899 -1.06930309
H     0.00000000  1.70748899 -1.06930309
$end

$rem
 input_bohr = true
 n_frozen_core = 0
 JOBTYPE           = SP 
 METHOD            = EOM-CCSD
 BASIS             = aug-cc-pvtz
 IP_STATES         = [1,2,1,1]
 CC_EOM_PROP = True
 !CC_TRANS_PROP = TRUE
 CC_EOM_PROP_TE           = 1
 CC_TRANS_PROP            = 2
 CALC_SOC = TRUE
 !STATE_ANALYSIS = TRUE
$end

$gauge_origin
0.000000 0.000000  0.0172393
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Bohr)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      O      -0.0000000000    -0.0000000000     0.2408109440
    2      H      -1.7074889900     0.0000000000    -0.9632437760
    3      H       1.7074889900    -0.0000000000    -0.9632437760
 ----------------------------------------------------------------
 Molecular Point Group                 C2v   NOp =  4
 Largest Abelian Subgroup              C2v   NOp =  4
 Nuclear Repulsion Energy =           7.95081431 hartrees
 There are        5 alpha and        5 beta electrons
 Requested basis set is aug-cc-pVTZ
 There are 32 shells and 92 basis functions
 Total memory of 2000 MB is distributed as follows: 
   MEM_STATIC is set to 192 MB
   QALLOC/CCMAN JOB total memory use is  1808 MB
 Warning: actual memory use might exceed 2000 MB

 Total QAlloc Memory Limit   2000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB


                       Distance Matrix (Bohrs)
             O (  1)   H (  2)
   H (  2)  2.089322
   H (  3)  2.089322  3.414978

 A cutoff of  1.0D-14 yielded    528 shell pairs
 There are      4420 function pairs (      5790 Cartesian)
 Smallest overlap matrix eigenvalue = 5.01E-04

 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01

 Standard Electronic Orientation quadrupole field applied
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 10.000000 electrons

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
  Bang C. Huynh
 -----------------------------------------------------------------------
 Hartree-Fock
 using 12 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1     -75.6542161060      2.73e-02  
    2     -75.9792433536      6.42e-03  
    3     -76.0039716423      4.43e-03  
    4     -76.0174345316      4.00e-04  
    5     -76.0176786904      1.34e-04  
    6     -76.0177193327      3.23e-05  
    7     -76.0177229383      6.38e-06  
    8     -76.0177230892      8.92e-07  
    9     -76.0177230918      1.90e-07  
   10     -76.0177230919      5.18e-08  
   11     -76.0177230919      7.46e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 8.00s  wall 3.00s 
 SCF   energy in the final basis set =      -76.0177230919
 Total energy in the final basis set =      -76.0177230919


 ------------------------------------------------------------------------------

   CCMAN2: suite of methods based on coupled cluster
           and equation of motion theories.

   Components:
   * libvmm-1.3-trunk
     by Evgeny Epifanovsky, Ilya Kaliman.
   * libtensor-2.5-trunk
     by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, 
        Ilya Kaliman.
   * libcc-2.5-trunk
     by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, 
        Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, 
        Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, 
        Anastasia Gunina, Alexander Kunitsa, Joonho Lee.

   CCMAN original authors:
   Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
   Edward F. C. Byrd (2000)
   Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
   Ana-Maria C. Cristian (2003)
   Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
   Prashant Manohar (2009)

 ------------------------------------------------------------------------------


 Allocating and initializing 1808MB of RAM...
 Calculation will run on 12 cores.


 Alpha MOs, Restricted
 -- Occupied --                  
-20.588  -1.287  -0.651  -0.547  -0.499
  1 A1    2 A1    1 B1    3 A1    1 B2                                         
 -- Virtual --                   
  0.027   0.047   0.134   0.165   0.166   0.179   0.215   0.240
  4 A1    2 B1    5 A1    2 B2    6 A1    3 B1    4 B1    7 A1                 
  0.262   0.300   0.308   0.362   0.407   0.434   0.597   0.639
  1 A2    3 B2    8 A1    5 B1    9 A1    6 B1    7 B1   10 A1                 
  0.713   0.727   0.735   0.780   0.834   0.878   0.902   0.927
 11 A1    2 A2    4 B2   12 A1    5 B2    8 B1    3 A2   13 A1                 
  0.934   0.946   0.958   0.993   1.009   1.052   1.080   1.115
  9 B1    6 B2   14 A1   15 A1   10 B1    7 B2   11 B1   16 A1                 
  1.130   1.313   1.464   1.520   1.606   1.649   1.820   1.833
  4 A2   12 B1    5 A2    8 B2   17 A1   13 B1   18 A1   14 B1                 
  1.973   2.241   2.288   2.306   2.372   2.380   2.430   2.586
 19 A1    9 B2    6 A2   20 A1   21 A1   10 B2   15 B1   22 A1                 
  2.707   2.708   2.781   2.795   2.860   3.372   3.530   3.926
 23 A1   11 B2   16 B1    7 A2   17 B1   18 B1   24 A1    8 A2                 
  3.965   4.049   4.062   4.152   4.310   4.320   4.357   4.412
 12 B2   19 B1   25 A1   13 B2   20 B1    9 A2   14 B2   26 A1                 
  4.477   4.532   4.741   4.813   4.885   5.058   5.107   5.331
 21 B1   27 A1   22 B1   10 A2   28 A1   15 B2   23 B1   29 A1                 
  6.062   6.567   6.670   6.724   6.940   6.989   7.098   7.207
 30 A1   24 B1   16 B2   31 A1   17 B2   11 A2   25 B1   18 B2                 
  7.249   7.310   7.353   7.726   7.755   7.945  12.376
 32 A1   33 A1   12 A2   26 B1   34 A1   27 B1   35 A1                         

 Beta MOs, Restricted
 -- Occupied --                  
-20.588  -1.287  -0.651  -0.547  -0.499
  1 A1    2 A1    1 B1    3 A1    1 B2                                         
 -- Virtual --                   
  0.027   0.047   0.134   0.165   0.166   0.179   0.215   0.240
  4 A1    2 B1    5 A1    2 B2    6 A1    3 B1    4 B1    7 A1                 
  0.262   0.300   0.308   0.362   0.407   0.434   0.597   0.639
  1 A2    3 B2    8 A1    5 B1    9 A1    6 B1    7 B1   10 A1                 
  0.713   0.727   0.735   0.780   0.834   0.878   0.902   0.927
 11 A1    2 A2    4 B2   12 A1    5 B2    8 B1    3 A2   13 A1                 
  0.934   0.946   0.958   0.993   1.009   1.052   1.080   1.115
  9 B1    6 B2   14 A1   15 A1   10 B1    7 B2   11 B1   16 A1                 
  1.130   1.313   1.464   1.520   1.606   1.649   1.820   1.833
  4 A2   12 B1    5 A2    8 B2   17 A1   13 B1   18 A1   14 B1                 
  1.973   2.241   2.288   2.306   2.372   2.380   2.430   2.586
 19 A1    9 B2    6 A2   20 A1   21 A1   10 B2   15 B1   22 A1                 
  2.707   2.708   2.781   2.795   2.860   3.372   3.530   3.926
 23 A1   11 B2   16 B1    7 A2   17 B1   18 B1   24 A1    8 A2                 
  3.965   4.049   4.062   4.152   4.310   4.320   4.357   4.412
 12 B2   19 B1   25 A1   13 B2   20 B1    9 A2   14 B2   26 A1                 
  4.477   4.532   4.741   4.813   4.885   5.058   5.107   5.331
 21 B1   27 A1   22 B1   10 A2   28 A1   15 B2   23 B1   29 A1                 
  6.062   6.567   6.670   6.724   6.940   6.989   7.098   7.207
 30 A1   24 B1   16 B2   31 A1   17 B2   11 A2   25 B1   18 B2                 
  7.249   7.310   7.353   7.726   7.755   7.945  12.376
 32 A1   33 A1   12 A2   26 B1   34 A1   27 B1   35 A1                         

 Occupation and symmetry of molecular orbitals

 Point group: C2v (4 irreducible representations).

                           A1   A2   B1   B2    All 
 ----------------------------------------------------
 All molecular orbitals:
  - Alpha                  35   12   27   18    92  
  - Beta                   35   12   27   18    92  
 ----------------------------------------------------
 Alpha orbitals:
  - Frozen occupied        0    0    0    0     0   
  - Active occupied        3    0    1    1     5   
  - Active virtual         32   12   26   17    87  
  - Frozen virtual         0    0    0    0     0   
 ----------------------------------------------------
 Beta orbitals:
  - Frozen occupied        0    0    0    0     0   
  - Active occupied        3    0    1    1     5   
  - Active virtual         32   12   26   17    87  
  - Frozen virtual         0    0    0    0     0   
 ----------------------------------------------------

 Import integrals:   CPU 0.00 s  wall 0.00 s

 Import integrals:   CPU 8.34 s  wall 1.10 s

 MP2 amplitudes:   CPU 0.49 s  wall 0.41 s

Running a double precision version
           CCSD T amplitudes will be solved using DIIS.

           Start     Size      MaxIter   EConv     TConv     
           3         7         100       1.00e-06  1.00e-04  
 ------------------------------------------------------------------------------
           Energy (a.u.)   Ediff      Tdiff       Comment
 ------------------------------------------------------------------------------
           -76.31204640                           
     1     -76.30672457   5.32e-03   4.55e-01     
     2     -76.31440790   7.68e-03   5.83e-02     
     3     -76.31442313   1.52e-05   2.21e-02     
     4     -76.31509489   6.72e-04   7.01e-03     Switched to DIIS steps.
     5     -76.31537427   2.79e-04   5.35e-03     
     6     -76.31537882   4.55e-06   7.23e-04     
     7     -76.31537929   4.73e-07   3.21e-04     
     8     -76.31537987   5.80e-07   7.73e-05     
 ------------------------------------------------------------------------------
           -76.31537987                           CCSD T converged.

End of double precision
 SCF energy                 = -76.01772309
 MP2 energy                 = -76.31204640
 CCSD correlation energy    =  -0.29765678
 CCSD total energy          = -76.31537987

 CCSD  T1^2 = 0.0025  T2^2 = 0.0801  Leading amplitudes:

 Amplitude    Orbitals with energies
  0.0202       1 (B2) A                  ->    2 (B2) A                   
              -0.4988                          0.1647                     
  0.0202       1 (B2) B                  ->    2 (B2) B                   
              -0.4988                          0.1647                     
 -0.0151       1 (B2) A                  ->    3 (B2) A                   
              -0.4988                          0.2997                     
 -0.0151       1 (B2) B                  ->    3 (B2) B                   
              -0.4988                          0.2997                     

 Amplitude    Orbitals with energies
 -0.0300       1 (B1) A      1 (B1) B    ->    6 (B1) A      6 (B1) B     
              -0.6514       -0.6514            0.4340        0.4340       
  0.0300       1 (B1) A      1 (B1) B    ->    6 (B1) B      6 (B1) A     
              -0.6514       -0.6514            0.4340        0.4340       
  0.0300       1 (B1) B      1 (B1) A    ->    6 (B1) A      6 (B1) B     
              -0.6514       -0.6514            0.4340        0.4340       
 -0.0300       1 (B1) B      1 (B1) A    ->    6 (B1) B      6 (B1) A     
              -0.6514       -0.6514            0.4340        0.4340       

 Computing CCSD intermediates for later calculations in double precision
 Finished.

Running a double precision version
           CCSD Lambda amplitudes will be solved using DIIS.
           Start     Size      MaxIter   EConv     LConv     
           3         7         100       1.00e-06  1.00e-04  
 ------------------------------------------------------------------------------
            Enorm      Ldiff       Comment
 ------------------------------------------------------------------------------
     1     2.03e-02   1.25e-02     
     2     6.77e-03   3.34e-03     
     3     2.37e-03   3.68e-04     
     4     1.27e-03   4.93e-04     Switched to DIIS steps.
     5     2.16e-04   2.43e-04     
     6     8.39e-05   1.93e-05     
     7     2.18e-05   3.34e-06     
     8     7.73e-06   4.48e-07     
     9     2.84e-06   1.61e-07     
    10     1.23e-06   1.41e-07     
    11     4.28e-07   8.39e-08     
 ------------------------------------------------------------------------------
                                   CCSD Lambda converged.

 Reference state properties
S^2 calculation will be performed in  double precision
 <S^2> = 0.000000

 CCSD calculation:   CPU 70.35 s  wall 12.54 s

        Solving for EOMIP-CCSD A1 transitions.

Running a double precision version
      EOMIP-CCSD/MP2 right amplitudes will be solved using Davidson.
        Amplitudes will be solved using standard  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     2.04e-01   17.1311   
      1    0      2     6.36e-01   15.9297   
      2    0      3     3.29e-03   13.9857   
      3    0      4     3.56e-04   13.9519   
      4    0      5     3.19e-05   13.9489   
      5    1      6     2.48e-06   13.9492*  

     Davidson procedure converged

 EOMIP transition 1/A1
 Total energy = -75.80275439 a.u.  Excitation energy = 13.9492 eV.
 R1^2 = 0.9388  R2^2 = 0.0612  Res^2 = 2.48e-06
 Conv-d = yes

 Amplitude    Transitions between orbitals
 -0.9679       3 (A1) A                  ->    infty        
  0.0449       2 (A1) A                  ->    infty        
  0.0003       1 (A1) A                  ->    infty        

              Summary of significant orbitals:

               Number  Type             Irrep      Energy
               1       Occ  Alpha       1 (A1)    -20.5876
               2       Occ  Alpha       2 (A1)     -1.2873
               4       Occ  Alpha       3 (A1)     -0.5474


Running a double precision version
      EOMIP-CCSD/MP2 left amplitudes will be solved using Davidson.
        Amplitudes will be solved using MOM  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     8.51e-03   13.9492   
      1    0      2     7.99e-03   13.9491   
      2    0      3     2.13e-04   13.9491   
      3    0      4     1.20e-05   13.9491   
      4    1      5     1.10e-06   13.9491*  

     Davidson procedure converged

 EOMIP-CCSD transition 1/A1
S^2 calculation will be performed in  double precision
 Excited state properties for  EOMIP-CCSD transition 1/A1
 Dipole moment (a.u.): 0.831315 (X 0.000000, Y 0.000000, Z -0.831315)
 R-squared (a.u.): 15.816771 (XX 6.467454, YY 4.627002, ZZ 4.722316)
 Gauge origin (a.u.): (0.000000, 0.000000, 0.032578)
 Angular momentum (a.u.) against gauge origin: 
 (X 0.000000i, Y 0.000000i, Z 0.000000i)
 Traces of the OPDMs: Tr(AA) 4.000000, Tr(BB) 5.000000
 <S^2> = 0.750000

        Solving for EOMIP-CCSD A2 transitions.

Warning! Not enough singles to form guess subspace. Doubles guess vectors will be generated.
In case of poor EOM convergence, reduce requested IP_STATES.

Running a double precision version
      EOMIP-CCSD/MP2 right amplitudes will be solved using Davidson.
        Amplitudes will be solved using standard  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      2         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      2     2.22e-02   62.2533   71.8780   
      1    0      4     1.63e-01   62.0491   71.0809   
      2    0      6     2.28e-01   55.9982   62.0334   
      3    0      8     1.90e-01   48.2121   54.4923   
      4    0      10    7.97e-02   43.5261   47.3584   
      5    0      12    5.84e-02   39.0976   42.7335   
      6    0      14    4.55e-02   33.7857   38.5907   
      7    0      16    1.99e-02   31.5074   35.2010   
      8    0      18    9.92e-03   30.7373   33.8105   
      9    0      20    7.92e-03   30.1396   32.9415   
      10   0      22    3.72e-03   29.9299   32.3420   
      11   0      24    1.47e-03   29.8630   32.0623   
      12   0      26    5.34e-04   29.8393   31.9540   
      13   0      28    5.84e-04   29.8357   31.8902   
      14   1      30    1.64e-04   29.8353*  31.8397   
      15   1      31    1.36e-05   29.8353*  31.8332   
      16   2      32    1.26e-06   29.8353*  31.8328*  

     Davidson procedure converged

 EOMIP transition 1/A2
 Total energy = -75.21895368 a.u.  Excitation energy = 29.8353 eV.
 R1^2 = 0.0000  R2^2 = 1.0000  Res^2 = 1.02e-06
 Conv-d = yes

 Amplitude    Transitions between orbitals
 -0.2564       3 (A1) A      1 (B2) A    ->    6 (B1) A     
  0.2564       1 (B2) A      3 (A1) A    ->    6 (B1) A     
 -0.2564       1 (B2) A      3 (A1) B    ->    6 (B1) B     
  0.2564       3 (A1) B      1 (B2) A    ->    6 (B1) B     
  0.2563       3 (A1) A      1 (B2) B    ->    6 (B1) B     
 -0.2563       1 (B2) B      3 (A1) A    ->    6 (B1) B     
  0.2309       3 (A1) A      1 (B2) B    ->    3 (B1) B     
 -0.2309       1 (B2) B      3 (A1) A    ->    3 (B1) B     
 -0.2309       1 (B2) A      3 (A1) B    ->    3 (B1) B     
  0.2309       3 (A1) B      1 (B2) A    ->    3 (B1) B     
 -0.2309       3 (A1) A      1 (B2) A    ->    3 (B1) A     
  0.2309       1 (B2) A      3 (A1) A    ->    3 (B1) A     
 -0.1996       1 (B2) A      1 (B1) B    ->    5 (A1) B     
  0.1996       1 (B1) B      1 (B2) A    ->    5 (A1) B     
 -0.1996       1 (B1) A      1 (B2) A    ->    5 (A1) A     
  0.1996       1 (B2) A      1 (B1) A    ->    5 (A1) A     
  0.1996       1 (B1) A      1 (B2) B    ->    5 (A1) B     
 -0.1996       1 (B2) B      1 (B1) A    ->    5 (A1) B     
 -0.1992       1 (B1) A      1 (B2) B    ->    9 (A1) B     
  0.1992       1 (B2) B      1 (B1) A    ->    9 (A1) B     
  0.1992       1 (B1) A      1 (B2) A    ->    9 (A1) A     
 -0.1992       1 (B2) A      1 (B1) A    ->    9 (A1) A     
  0.1992       1 (B2) A      1 (B1) B    ->    9 (A1) B     
 -0.1992       1 (B1) B      1 (B2) A    ->    9 (A1) B     
 -0.1585       3 (A1) A      1 (B2) B    ->    4 (B1) B     
  0.1585       1 (B2) B      3 (A1) A    ->    4 (B1) B     
  0.1585       3 (A1) A      1 (B2) A    ->    4 (B1) A     
 -0.1585       1 (B2) A      3 (A1) A    ->    4 (B1) A     
  0.1585       1 (B2) A      3 (A1) B    ->    4 (B1) B     
 -0.1585       3 (A1) B      1 (B2) A    ->    4 (B1) B     
  0.1558       1 (B1) A      1 (B2) B    ->    4 (A1) B     
 -0.1558       1 (B2) B      1 (B1) A    ->    4 (A1) B     
 -0.1558       1 (B1) A      1 (B2) A    ->    4 (A1) A     
  0.1558       1 (B2) A      1 (B1) A    ->    4 (A1) A     
 -0.1556       1 (B2) A      1 (B1) B    ->    4 (A1) B     
  0.1556       1 (B1) B      1 (B2) A    ->    4 (A1) B     
  0.1492       1 (B1) A      1 (B2) B    ->    6 (A1) B     
 -0.1492       1 (B2) B      1 (B1) A    ->    6 (A1) B     
 -0.1492       1 (B2) A      1 (B1) B    ->    6 (A1) B     
  0.1492       1 (B1) B      1 (B2) A    ->    6 (A1) B     
 -0.1492       1 (B1) A      1 (B2) A    ->    6 (A1) A     
  0.1492       1 (B2) A      1 (B1) A    ->    6 (A1) A     
 -0.1043       3 (A1) A      1 (B2) A    ->    7 (B1) A     
  0.1043       1 (B2) A      3 (A1) A    ->    7 (B1) A     
 -0.1043       1 (B2) A      3 (A1) B    ->    7 (B1) B     
  0.1043       3 (A1) B      1 (B2) A    ->    7 (B1) B     
  0.1043       3 (A1) A      1 (B2) B    ->    7 (B1) B     
 -0.1043       1 (B2) B      3 (A1) A    ->    7 (B1) B     

              Summary of significant orbitals:

               Number  Type             Irrep      Energy
               4       Occ  Alpha       3 (A1)     -0.5474
               3       Occ  Alpha       1 (B1)     -0.6514
               5       Occ  Alpha       1 (B2)     -0.4988
               4       Occ  Beta        3 (A1)     -0.5474
               3       Occ  Beta        1 (B1)     -0.6514
               5       Occ  Beta        1 (B2)     -0.4988
               6       Vir  Alpha       4 (A1)      0.0271
               8       Vir  Alpha       5 (A1)      0.1339
               10      Vir  Alpha       6 (A1)      0.1659
               18      Vir  Alpha       9 (A1)      0.4070
               11      Vir  Alpha       3 (B1)      0.1787
               12      Vir  Alpha       4 (B1)      0.2153
               19      Vir  Alpha       6 (B1)      0.4340
               20      Vir  Alpha       7 (B1)      0.5972
               6       Vir  Beta        4 (A1)      0.0271
               8       Vir  Beta        5 (A1)      0.1339
               10      Vir  Beta        6 (A1)      0.1659
               18      Vir  Beta        9 (A1)      0.4070
               11      Vir  Beta        3 (B1)      0.1787
               12      Vir  Beta        4 (B1)      0.2153
               19      Vir  Beta        6 (B1)      0.4340
               20      Vir  Beta        7 (B1)      0.5972


 EOMIP transition 2/A2
 Total energy = -75.14554624 a.u.  Excitation energy = 31.8328 eV.
 R1^2 = 0.0000  R2^2 = 1.0000  Res^2 = 1.49e-06
 Conv-d = yes

 Amplitude    Transitions between orbitals
 -0.3617       3 (A1) A      1 (B2) B    ->    6 (B1) B     
  0.3617       1 (B2) B      3 (A1) A    ->    6 (B1) B     
 -0.3330       3 (A1) A      1 (B2) B    ->    3 (B1) B     
  0.3330       1 (B2) B      3 (A1) A    ->    3 (B1) B     
 -0.2814       1 (B1) A      1 (B2) B    ->    5 (A1) B     
  0.2814       1 (B2) B      1 (B1) A    ->    5 (A1) B     
  0.2699       1 (B1) A      1 (B2) B    ->    9 (A1) B     
 -0.2699       1 (B2) B      1 (B1) A    ->    9 (A1) B     
  0.2317       3 (A1) A      1 (B2) B    ->    4 (B1) B     
 -0.2317       1 (B2) B      3 (A1) A    ->    4 (B1) B     
 -0.2206       1 (B1) A      1 (B2) B    ->    4 (A1) B     
  0.2206       1 (B2) B      1 (B1) A    ->    4 (A1) B     
 -0.2132       3 (A1) A      1 (B2) A    ->    6 (B1) A     
  0.2132       1 (B2) A      3 (A1) A    ->    6 (B1) A     
 -0.2052       1 (B1) A      1 (B2) B    ->    6 (A1) B     
  0.2052       1 (B2) B      1 (B1) A    ->    6 (A1) B     
 -0.2034       3 (A1) A      1 (B2) A    ->    3 (B1) A     
  0.2034       1 (B2) A      3 (A1) A    ->    3 (B1) A     
 -0.1487       3 (A1) A      1 (B2) B    ->    7 (B1) B     
  0.1487       1 (B2) B      3 (A1) A    ->    7 (B1) B     
 -0.1485       1 (B2) A      3 (A1) B    ->    6 (B1) B     
  0.1485       3 (A1) B      1 (B2) A    ->    6 (B1) B     
  0.1450       1 (B2) A      1 (B1) B    ->    9 (A1) B     
 -0.1450       1 (B1) B      1 (B2) A    ->    9 (A1) B     
 -0.1449       1 (B2) A      1 (B1) B    ->    5 (A1) B     
  0.1449       1 (B1) B      1 (B2) A    ->    5 (A1) B     
 -0.1425       3 (A1) A      1 (B2) B    ->    2 (B1) B     
  0.1425       1 (B2) B      3 (A1) A    ->    2 (B1) B     
  0.1393       3 (A1) A      1 (B2) A    ->    4 (B1) A     
 -0.1393       1 (B2) A      3 (A1) A    ->    4 (B1) A     
 -0.1364       1 (B1) A      1 (B2) A    ->    5 (A1) A     
  0.1364       1 (B2) A      1 (B1) A    ->    5 (A1) A     
 -0.1310       3 (A1) A      1 (B2) B    ->    10 (B1) B    
  0.1310       1 (B2) B      3 (A1) A    ->    10 (B1) B    
 -0.1297       1 (B2) A      3 (A1) B    ->    3 (B1) B     
  0.1297       3 (A1) B      1 (B2) A    ->    3 (B1) B     
  0.1249       1 (B1) A      1 (B2) A    ->    9 (A1) A     
 -0.1249       1 (B2) A      1 (B1) A    ->    9 (A1) A     
 -0.1127       1 (B2) A      1 (B1) B    ->    4 (A1) B     
  0.1127       1 (B1) B      1 (B2) A    ->    4 (A1) B     
 -0.1083       1 (B2) A      1 (B1) B    ->    6 (A1) B     
  0.1083       1 (B1) B      1 (B2) A    ->    6 (A1) B     
 -0.1078       1 (B1) A      1 (B2) A    ->    4 (A1) A     
  0.1078       1 (B2) A      1 (B1) A    ->    4 (A1) A     
  0.1045       1 (B1) A      1 (B2) B    ->    8 (A1) B     
 -0.1045       1 (B2) B      1 (B1) A    ->    8 (A1) B     

              Summary of significant orbitals:

               Number  Type             Irrep      Energy
               4       Occ  Alpha       3 (A1)     -0.5474
               3       Occ  Alpha       1 (B1)     -0.6514
               5       Occ  Alpha       1 (B2)     -0.4988
               4       Occ  Beta        3 (A1)     -0.5474
               3       Occ  Beta        1 (B1)     -0.6514
               5       Occ  Beta        1 (B2)     -0.4988
               6       Vir  Alpha       4 (A1)      0.0271
               8       Vir  Alpha       5 (A1)      0.1339
               18      Vir  Alpha       9 (A1)      0.4070
               11      Vir  Alpha       3 (B1)      0.1787
               12      Vir  Alpha       4 (B1)      0.2153
               19      Vir  Alpha       6 (B1)      0.4340
               6       Vir  Beta        4 (A1)      0.0271
               8       Vir  Beta        5 (A1)      0.1339
               10      Vir  Beta        6 (A1)      0.1659
               16      Vir  Beta        8 (A1)      0.3083
               18      Vir  Beta        9 (A1)      0.4070
               7       Vir  Beta        2 (B1)      0.0465
               11      Vir  Beta        3 (B1)      0.1787
               12      Vir  Beta        4 (B1)      0.2153
               19      Vir  Beta        6 (B1)      0.4340
               20      Vir  Beta        7 (B1)      0.5972
               34      Vir  Beta       10 (B1)      1.0095


Running a double precision version
      EOMIP-CCSD/MP2 left amplitudes will be solved using Davidson.
        Amplitudes will be solved using MOM  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      2         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      2     8.96e-05   29.8353   31.8328   
      1    0      4     8.80e-05   29.8353   31.8328   
      2    2      6     2.27e-06   29.8352*  31.8328*  

     Davidson procedure converged

 EOMIP-CCSD transition 1/A2
S^2 calculation will be performed in  double precision
 EOMIP-CCSD transition 2/A2
S^2 calculation will be performed in  double precision
 Excited state properties for  EOMIP-CCSD transition 1/A2
 Dipole moment (a.u.): 0.050447 (X 0.000000, Y 0.000000, Z 0.050447)
 R-squared (a.u.): 22.025346 (XX 10.069409, YY 4.750588, ZZ 7.205349)
 Gauge origin (a.u.): (0.000000, 0.000000, 0.032578)
 Angular momentum (a.u.) against gauge origin: 
 (X 0.000000i, Y 0.000000i, Z 0.000000i)
 Traces of the OPDMs: Tr(AA) 4.000000, Tr(BB) 5.000000
 <S^2> = 3.750000

 Excited state properties for  EOMIP-CCSD transition 2/A2
 Dipole moment (a.u.): 0.070926 (X 0.000000, Y 0.000000, Z 0.070926)
 R-squared (a.u.): 22.274275 (XX 10.232370, YY 4.767688, ZZ 7.274217)
 Gauge origin (a.u.): (0.000000, 0.000000, 0.032578)
 Angular momentum (a.u.) against gauge origin: 
 (X 0.000000i, Y 0.000000i, Z 0.000000i)
 Traces of the OPDMs: Tr(AA) 4.000000, Tr(BB) 5.000000
 <S^2> = 0.750000

        Solving for EOMIP-CCSD B1 transitions.

Running a double precision version
      EOMIP-CCSD/MP2 right amplitudes will be solved using Davidson.
        Amplitudes will be solved using standard  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     1.66e-01   20.0154   
      1    0      2     4.79e-01   18.9508   
      2    0      3     1.92e-03   17.5108   
      3    0      4     7.98e-05   17.4982   
      4    1      5     6.18e-06   17.4978*  

     Davidson procedure converged

 EOMIP transition 1/B1
 Total energy = -75.67234597 a.u.  Excitation energy = 17.4978 eV.
 R1^2 = 0.9509  R2^2 = 0.0491  Res^2 = 6.18e-06
 Conv-d = yes

 Amplitude    Transitions between orbitals
 -0.9751       1 (B1) A                  ->    infty        

              Summary of significant orbitals:

               Number  Type             Irrep      Energy
               3       Occ  Alpha       1 (B1)     -0.6514


Running a double precision version
      EOMIP-CCSD/MP2 left amplitudes will be solved using Davidson.
        Amplitudes will be solved using MOM  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     5.67e-03   17.4978   
      1    0      2     3.07e-03   17.4975   
      2    0      3     1.03e-04   17.4976   
      3    1      4     8.51e-06   17.4976*  

     Davidson procedure converged

 EOMIP-CCSD transition 1/B1
S^2 calculation will be performed in  double precision
 Excited state properties for  EOMIP-CCSD transition 1/B1
 Dipole moment (a.u.): 1.090763 (X 0.000000, Y 0.000000, Z -1.090763)
 R-squared (a.u.): 15.801967 (XX 5.515006, YY 4.678371, ZZ 5.608590)
 Gauge origin (a.u.): (0.000000, 0.000000, 0.032578)
 Angular momentum (a.u.) against gauge origin: 
 (X 0.000000i, Y 0.000000i, Z 0.000000i)
 Traces of the OPDMs: Tr(AA) 4.000000, Tr(BB) 5.000000
 <S^2> = 0.750000

        Solving for EOMIP-CCSD B2 transitions.

Running a double precision version
      EOMIP-CCSD/MP2 right amplitudes will be solved using Davidson.
        Amplitudes will be solved using standard  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     2.35e-01   15.6756   
      1    0      2     6.63e-01   14.1114   
      2    0      3     2.66e-03   12.0244   
      3    0      4     1.98e-04   11.9955   
      4    0      5     1.24e-05   11.9958   
      5    1      6     8.34e-07   11.9958*  

     Davidson procedure converged

 EOMIP transition 1/B2
 Total energy = -75.87454174 a.u.  Excitation energy = 11.9958 eV.
 R1^2 = 0.9324  R2^2 = 0.0676  Res^2 = 8.34e-07
 Conv-d = yes

 Amplitude    Transitions between orbitals
  0.9656       1 (B2) A                  ->    infty        

              Summary of significant orbitals:

               Number  Type             Irrep      Energy
               5       Occ  Alpha       1 (B2)     -0.4988


Running a double precision version
      EOMIP-CCSD/MP2 left amplitudes will be solved using Davidson.
        Amplitudes will be solved using MOM  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm^2 Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     1.01e-02   11.9958   
      1    0      2     8.46e-03   11.9959   
      2    0      3     3.00e-04   11.9959   
      3    0      4     1.41e-05   11.9960   
      4    1      5     5.10e-07   11.9960*  

     Davidson procedure converged

 EOMIP-CCSD transition 1/B2
S^2 calculation will be performed in  double precision
 Excited state properties for  EOMIP-CCSD transition 1/B2
 Dipole moment (a.u.): 0.895853 (X 0.000000, Y 0.000000, Z -0.895853)
 R-squared (a.u.): 16.082157 (XX 6.635411, YY 3.793116, ZZ 5.653630)
 Gauge origin (a.u.): (0.000000, 0.000000, 0.032578)
 Angular momentum (a.u.) against gauge origin: 
 (X 0.000000i, Y 0.000000i, Z 0.000000i)
 Traces of the OPDMs: Tr(AA) 4.000000, Tr(BB) 5.000000
 <S^2> = 0.750000

 EOMIP-CCSD calculation:   CPU 55.99 s  wall 14.95 s


 Start computing the transition properties

 ------------------------------------------------------------------------------
 The new SOC module will be executed 
 Authors: Pavel Pokhilko and Evgeny Epifanovsky 
 SOC 1e and mf integrals are evaluating by libqints...
 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/A1
 State B: eomip_ccsd/a: 1/A2
 Energy GAP = 0.583801 a.u. = 15.886035 eV
 Transition dipole moment (a.u.):
   A->B: 0.000000 (X 0.000000, Y 0.000000, Z 0.000000)
   B->A: 0.000000 (X 0.000000, Y 0.000000, Z 0.000000)
 Oscillator strength (a.u.): 0.000000
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.000000i, Y 0.000000i, Z 0.000074i)
   B->A:  (X 0.000000i, Y 0.000000i, Z -0.000031i)
 Norm of one-particle transition density matrix:
   A->B: 0.581679;   B->A: 0.584877
   ||gamma^AB||*||gamma^BA||: 0.340211

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|1.500,-0.500> = 0.816
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-89.754691)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 103.639790
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-73.284399)(0.000000,0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,-73.284399)
 <Sz=1.50|(0.000000,0.000000)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-59.651045)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 68.879094
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-48.704874)(0.000000,0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,-48.704874)
 <Sz=1.50|(0.000000,0.000000)(0.000000,-0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,-0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <1.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-129.176939)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 105.472529
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,74.580341)(0.000000,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-0.000000)(0.000000,74.580341)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-85.982218)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 70.204187
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,49.641857)(0.000000,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-0.000000)(0.000000,49.641857)(0.000000,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,-0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 104.556160
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-73.932370)(0.000000,0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,-73.932370)
 <Sz=1.50|(0.000000,0.000000)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 69.541640
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-49.173366)(0.000000,0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,-49.173366)
 <Sz=1.50|(0.000000,0.000000)(0.000000,-0.000000)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/A1
 State B: eomip_ccsd/a: 2/A2
 Energy GAP = 0.657208 a.u. = 17.883554 eV
 Transition dipole moment (a.u.):
   A->B: 0.000000 (X 0.000000, Y 0.000000, Z 0.000000)
   B->A: 0.000000 (X 0.000000, Y 0.000000, Z 0.000000)
 Oscillator strength (a.u.): 0.000000
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.000000i, Y 0.000000i, Z -0.227842i)
   B->A:  (X 0.000000i, Y 0.000000i, Z 0.216549i)
 Norm of one-particle transition density matrix:
   A->B: 0.683747;   B->A: 0.686577
   ||gamma^AB||*||gamma^BA||: 0.469445

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-38.198386)
 <S|| Hso(L+) ||S'> = (-0.000000,0.000000)
 SOCC = 31.188851
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,22.053848)(-0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-22.053848)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-25.310471)
 <S|| Hso(L+) ||S'> = (-0.000000,0.000000)
 SOCC = 20.665913
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,14.613007)(-0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-14.613007)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-0.000000,0.000000)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,38.808388)
 <S|| Hso(L+) ||S'> = (-0.000000,-0.000000)
 SOCC = 31.686916
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-22.406033)(-0.000000,-0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,22.406033)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,25.767714)
 <S|| Hso(L+) ||S'> = (-0.000000,-0.000000)
 SOCC = 21.039250
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-14.876996)(-0.000000,-0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,14.876996)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (-0.000000,-0.000000)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 31.437884
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,22.229941)(-0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-22.229941)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 20.852581
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,14.745002)(-0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-14.745002)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/A1
 State B: eomip_ccsd/a: 1/B1
 Energy GAP = 0.130408 a.u. = 3.548596 eV
 Transition dipole moment (a.u.):
   A->B: 0.155267 (X 0.155267, Y 0.000000, Z 0.000000)
   B->A: 0.146634 (X 0.146634, Y 0.000000, Z 0.000000)
 Oscillator strength (a.u.): 0.001979
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.000000i, Y -0.930965i, Z 0.000000i)
   B->A:  (X 0.000000i, Y 0.920739i, Z 0.000000i)
 Norm of one-particle transition density matrix:
   A->B: 0.985630;   B->A: 0.990038
   ||gamma^AB||*||gamma^BA||: 0.975811

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-98.641614,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-98.641614,0.000000)
 SOCC = 113.901525
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-80.540541,0.000000)
 <Sz=0.50|(80.540541,0.000000)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-61.734088,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-61.734088,0.000000)
 SOCC = 71.284384
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-50.405672,0.000000)
 <Sz=0.50|(50.405672,0.000000)(0.000000,-0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-61.734088,-0.000000)
 <S|| Hso(L+) ||S'> = (-61.734088,0.000000)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (100.093355,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (100.093355,0.000000)
 SOCC = 115.577851
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(81.725882,0.000000)
 <Sz=0.50|(-81.725882,0.000000)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (62.692220,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (62.692220,0.000000)
 SOCC = 72.390740
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(51.187983,0.000000)
 <Sz=0.50|(-51.187983,0.000000)(0.000000,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (62.692220,-0.000000)
 <S|| Hso(L+) ||S'> = (62.692220,0.000000)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 114.739688
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-81.133212,-0.000000)
 <Sz=0.50|(81.133212,-0.000000)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 71.837562
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-50.796827,-0.000000)
 <Sz=0.50|(50.796827,-0.000000)(0.000000,-0.000000)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/A1
 State B: eomip_ccsd/a: 1/B2
 Energy GAP = 0.071787 a.u. = 1.953434 eV
 Transition dipole moment (a.u.):
   A->B: 0.092540 (X 0.000000, Y -0.092540, Z 0.000000)
   B->A: 0.083377 (X 0.000000, Y -0.083377, Z 0.000000)
 Oscillator strength (a.u.): 0.000369
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.958795i, Y 0.000000i, Z 0.000000i)
   B->A:  (X -0.974850i, Y 0.000000i, Z 0.000000i)
 Norm of one-particle transition density matrix:
   A->B: 0.991377;   B->A: 0.990586
   ||gamma^AB||*||gamma^BA||: 0.982044

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,123.018623)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-0.000000,-123.018623)
 SOCC = 142.049670
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-0.000000,-100.444285)
 <Sz=0.50|(0.000000,-100.444285)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,79.446201)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-0.000000,-79.446201)
 SOCC = 91.736571
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-0.000000,-64.867552)
 <Sz=0.50|(0.000000,-64.867552)(0.000000,-0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,79.446201)
 <S|| Hso(L+) ||S'> = (-0.000000,-79.446201)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-123.094148)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,123.094148)
 SOCC = 142.136878
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,100.505951)
 <Sz=0.50|(-0.000000,100.505951)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-79.448588)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,79.448588)
 SOCC = 91.739327
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,64.869500)
 <Sz=0.50|(-0.000000,64.869500)(0.000000,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-79.448588)
 <S|| Hso(L+) ||S'> = (0.000000,79.448588)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 142.093274
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-0.000000,-100.475118)
 <Sz=0.50|(0.000000,-100.475118)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 91.737949
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-0.000000,-64.868526)
 <Sz=0.50|(0.000000,-64.868526)(0.000000,-0.000000)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/A2
 State B: eomip_ccsd/a: 2/A2
 Energy GAP = 0.073407 a.u. = 1.997519 eV
 Transition dipole moment (a.u.):
   A->B: 0.000040 (X 0.000000, Y 0.000000, Z 0.000040)
   B->A: 0.000065 (X 0.000000, Y 0.000000, Z -0.000065)
 Oscillator strength (a.u.): -0.000000
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.000000i, Y 0.000000i, Z 0.000000i)
   B->A:  (X 0.000000i, Y 0.000000i, Z 0.000000i)
 Norm of one-particle transition density matrix:
   A->B: 0.743976;   B->A: 0.743982
   ||gamma^AB||*||gamma^BA||: 0.553505

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <1.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 0.000000
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,-0.000000)(0.000000,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-0.000000)(0.000000,-0.000000)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 0.000000
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,-0.000000)(0.000000,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-0.000000)(0.000000,-0.000000)(0.000000,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|1.500,-0.500> = 0.816
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 0.000000
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,-0.000000)
 <Sz=1.50|(0.000000,0.000000)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 0.000000
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,-0.000000)
 <Sz=1.50|(0.000000,0.000000)(0.000000,-0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,-0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 0.000000
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,0.000000)(0.000000,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-0.000000)(0.000000,0.000000)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 0.000000
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,0.000000)(0.000000,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,-0.000000)(0.000000,0.000000)(0.000000,0.000000)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/A2
 State B: eomip_ccsd/a: 1/B1
 Energy GAP = 0.453392 a.u. = 12.337439 eV
 Transition dipole moment (a.u.):
   A->B: 0.000032 (X 0.000000, Y -0.000032, Z 0.000000)
   B->A: 0.000064 (X 0.000000, Y -0.000064, Z 0.000000)
 Oscillator strength (a.u.): 0.000000
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X -0.000050i, Y 0.000000i, Z 0.000000i)
   B->A:  (X 0.000002i, Y 0.000000i, Z 0.000000i)
 Norm of one-particle transition density matrix:
   A->B: 0.534326;   B->A: 0.531981
   ||gamma^AB||*||gamma^BA||: 0.284251

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <1.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,64.195767)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,-64.195767)
 SOCC = 74.126887
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,45.393262)(0.000000,0.000000)(0.000000,-26.207812)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,26.207812)(0.000000,0.000000)(0.000000,-45.393262)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,42.983058)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,-42.983058)
 SOCC = 49.632560
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,30.393612)(0.000000,0.000000)(0.000000,-17.547760)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,17.547760)(0.000000,0.000000)(0.000000,-30.393612)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,42.983058)
 <S|| Hso(L+) ||S'> = (0.000000,-42.983058)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|1.500,-0.500> = 0.816
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,44.373768)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,-44.373768)
 SOCC = 72.462060
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,-44.373768)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,-25.619207)
 <Sz=0.50|(0.000000,25.619207)(0.000000,-0.000000)
 <Sz=1.50|(0.000000,0.000000)(0.000000,44.373768)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,29.673042)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,-29.673042)
 SOCC = 48.455875
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(0.000000,-29.673042)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-0.000000)(0.000000,-17.131739)
 <Sz=0.50|(0.000000,17.131739)(0.000000,-0.000000)
 <Sz=1.50|(0.000000,0.000000)(0.000000,29.673042)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,29.673042)
 <S|| Hso(L+) ||S'> = (0.000000,-29.673042)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 73.294474
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,44.883515)(0.000000,0.000000)(0.000000,-25.913510)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,25.913510)(0.000000,0.000000)(0.000000,-44.883515)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 49.044217
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(0.000000,30.033327)(0.000000,0.000000)(0.000000,-17.339749)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(0.000000,17.339749)(0.000000,0.000000)(0.000000,-30.033327)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/A2
 State B: eomip_ccsd/a: 1/B2
 Energy GAP = 0.655588 a.u. = 17.839469 eV
 Transition dipole moment (a.u.):
   A->B: 0.000020 (X -0.000020, Y 0.000000, Z 0.000000)
   B->A: 0.000183 (X -0.000183, Y 0.000000, Z 0.000000)
 Oscillator strength (a.u.): 0.000000
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.000000i, Y 0.000000i, Z 0.000000i)
   B->A:  (X 0.000000i, Y -0.000030i, Z 0.000000i)
 Norm of one-particle transition density matrix:
   A->B: 0.798622;   B->A: 0.790123
   ||gamma^AB||*||gamma^BA||: 0.631010

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <1.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-32.519120,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-32.519120,0.000000)
 SOCC = 37.549845
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(-22.994490,-0.000000)(0.000000,0.000000)(-13.275875,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(-13.275875,-0.000000)(0.000000,0.000000)(-22.994490,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-21.605303,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-21.605303,0.000000)
 SOCC = 24.947655
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(-15.277256,-0.000000)(0.000000,0.000000)(-8.820328,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(-8.820328,-0.000000)(0.000000,0.000000)(-15.277256,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-21.605303,-0.000000)
 <S|| Hso(L+) ||S'> = (-21.605303,0.000000)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 3.750000 will be treated as 3.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|1.500,-0.500> = 0.816
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-24.082461,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-24.082461,0.000000)
 SOCC = 39.326494
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(-24.082461,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-0.000000)(-13.904015,0.000000)
 <Sz=0.50|(-13.904015,-0.000000)(0.000000,-0.000000)
 <Sz=1.50|(0.000000,0.000000)(-24.082461,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-15.944206,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (-15.944206,0.000000)
 SOCC = 26.036779
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-1.50|(-15.944206,0.000000)(0.000000,0.000000)
 <Sz=-0.50|(0.000000,-0.000000)(-9.205391,0.000000)
 <Sz=0.50|(-9.205391,-0.000000)(0.000000,-0.000000)
 <Sz=1.50|(0.000000,0.000000)(-15.944206,-0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-15.944206,-0.000000)
 <S|| Hso(L+) ||S'> = (-15.944206,0.000000)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 38.438169
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(-23.538475,-0.000000)(0.000000,0.000000)(-13.589945,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(-13.589945,-0.000000)(0.000000,0.000000)(-23.538475,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 25.492217
 Actual matrix elements:
       |Sz=-1.50>           |Sz=-0.50>           |Sz=0.50>           |Sz=1.50>
 <Sz=-0.50|(-15.610731,-0.000000)(0.000000,0.000000)(-9.012860,0.000000)(0.000000,0.000000)
 <Sz=0.50|(0.000000,0.000000)(-9.012860,-0.000000)(0.000000,0.000000)(-15.610731,0.000000)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 2/A2
 State B: eomip_ccsd/a: 1/B1
 Energy GAP = 0.526800 a.u. = 14.334958 eV
 Transition dipole moment (a.u.):
   A->B: 0.099413 (X 0.000000, Y 0.099413, Z 0.000000)
   B->A: 0.075216 (X 0.000000, Y 0.075216, Z 0.000000)
 Oscillator strength (a.u.): 0.002626
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.169644i, Y 0.000000i, Z 0.000000i)
   B->A:  (X -0.167254i, Y 0.000000i, Z 0.000000i)
 Norm of one-particle transition density matrix:
   A->B: 0.578612;   B->A: 0.576362
   ||gamma^AB||*||gamma^BA||: 0.333490

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,-22.607312)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (-0.000000,22.607312)
 SOCC = 26.104676
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(-0.000000,18.458793)
 <Sz=0.50|(0.000000,18.458793)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,-15.135652)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (-0.000000,15.135652)
 SOCC = 17.477145
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(-0.000000,12.358208)
 <Sz=0.50|(0.000000,12.358208)(0.000000,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,-15.135652)
 <S|| Hso(L+) ||S'> = (-0.000000,15.135652)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,22.111186)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,-22.111186)
 SOCC = 25.531798
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(0.000000,-18.053708)
 <Sz=0.50|(-0.000000,-18.053708)(0.000000,-0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,14.783793)
 <S|| Hso(L0) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,-14.783793)
 SOCC = 17.070854
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(0.000000,-12.070916)
 <Sz=0.50|(-0.000000,-12.070916)(0.000000,-0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,14.783793)
 <S|| Hso(L+) ||S'> = (0.000000,-14.783793)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 25.818237
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(-0.000000,18.256250)
 <Sz=0.50|(0.000000,18.256250)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 17.273999
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(-0.000000,12.214562)
 <Sz=0.50|(0.000000,12.214562)(0.000000,0.000000)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 2/A2
 State B: eomip_ccsd/a: 1/B2
 Energy GAP = 0.728996 a.u. = 19.836988 eV
 Transition dipole moment (a.u.):
   A->B: 0.050118 (X -0.050118, Y 0.000000, Z 0.000000)
   B->A: 0.044543 (X -0.044543, Y 0.000000, Z 0.000000)
 Oscillator strength (a.u.): 0.001085
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.000000i, Y -0.034810i, Z 0.000000i)
   B->A:  (X 0.000000i, Y 0.035395i, Z 0.000000i)
 Norm of one-particle transition density matrix:
   A->B: 0.570471;   B->A: 0.564243
   ||gamma^AB||*||gamma^BA||: 0.321884

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-24.837833,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (-24.837833,0.000000)
 SOCC = 28.680259
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(-20.280006,0.000000)
 <Sz=0.50|(20.280006,0.000000)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-16.425494,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (-16.425494,0.000000)
 SOCC = 18.966527
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(-13.411360,0.000000)
 <Sz=0.50|(13.411360,0.000000)(0.000000,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-16.425494,-0.000000)
 <S|| Hso(L+) ||S'> = (-16.425494,0.000000)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (25.799181,0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (25.799181,-0.000000)
 SOCC = 29.790328
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(21.064943,-0.000000)
 <Sz=0.50|(-21.064943,-0.000000)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (17.011961,0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (17.011961,-0.000000)
 SOCC = 19.643720
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(13.890208,-0.000000)
 <Sz=0.50|(-13.890208,-0.000000)(0.000000,0.000000)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (17.011961,0.000000)
 <S|| Hso(L+) ||S'> = (17.011961,-0.000000)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 29.235294
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-0.000000)(-20.672474,0.000000)
 <Sz=0.50|(20.672474,0.000000)(0.000000,0.000000)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 19.305124
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,0.000000)(-13.650784,0.000000)
 <Sz=0.50|(13.650784,0.000000)(0.000000,-0.000000)
 ______________________________________________________________

 ------------------------------------------------------------------------------
 State A: eomip_ccsd/a: 1/B1
 State B: eomip_ccsd/a: 1/B2
 Energy GAP = 0.202196 a.u. = 5.502030 eV
 Transition dipole moment (a.u.):
   A->B: 0.000000 (X 0.000000, Y 0.000000, Z 0.000000)
   B->A: 0.000000 (X 0.000000, Y 0.000000, Z 0.000000)
 Oscillator strength (a.u.): 0.000000
 Transition angular momentum against gauge origin (a.u.):
   A->B:  (X 0.000000i, Y 0.000000i, Z 0.962049i)
   B->A:  (X 0.000000i, Y 0.000000i, Z -0.980359i)
 Norm of one-particle transition density matrix:
   A->B: 0.991122;   B->A: 0.984808
   ||gamma^AB||*||gamma^BA||: 0.976065

 ______________________________________________________________
 A(Ket)->B(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-158.360558)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 129.300854
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,91.429511)(0.000000,0.000000)
 <Sz=0.50|(-0.000000,0.000000)(0.000000,-91.429511)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,-100.971576)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 SOCC = 82.442946
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,58.295966)(0.000000,0.000000)
 <Sz=0.50|(-0.000000,0.000000)(0.000000,-58.295966)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,-0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (0.000000,-0.000000)
 <S|| Hso(L+) ||S'> = (0.000000,0.000000)
 ______________________________________________________________
 B(Ket)->A(Bra) transition SO matrices
Full 2e SOC is not implemented withing libqints. 
I will do mean-field SOC with libqints, which is usually as good as full 2e SOC
 Analysing Sz ans S^2 of the pair of states...
 Ket state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Bra state:  Computed S^2 = 0.750000 will be treated as 0.750000 Sz = -0.500000
 Clebsh-Gordan coefficient: <0.500,-0.500;1.000,0.000|0.500,-0.500> = -0.577
 _________________________________________________
 One-electron SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,156.886215)
 <S|| Hso(L+) ||S'> = (-0.000000,-0.000000)
 SOCC = 128.097058
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-90.578298)(-0.000000,-0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,90.578298)
 _________________________________________________
 Mean-field SO (cm-1)
 Reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,0.000000)
 <S|| Hso(L0) ||S'> = (0.000000,99.932587)
 <S|| Hso(L+) ||S'> = (-0.000000,-0.000000)
 SOCC = 81.594616
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,-57.696106)(-0.000000,-0.000000)
 <Sz=0.50|(0.000000,-0.000000)(0.000000,57.696106)
 Singlet part of <S|| Hso(L0) ||S'> = (-0.000000,-0.000000) (excluded from all matrix elements)
 L-/L+ Averaged reduced matrix elements:
 <S|| Hso(L-) ||S'> = (-0.000000,0.000000)
 <S|| Hso(L+) ||S'> = (-0.000000,-0.000000)
 ______________________________________________________________
   Arithmetically averaged transition SO matrices
   (The phases shown, Ket and Bra assingment are from A(Ket)->B(Bra))
 _________________________________________________
 One-electron SO (cm-1)
 SOCC = 128.698956
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,91.003905)(0.000000,0.000000)
 <Sz=0.50|(-0.000000,0.000000)(0.000000,-91.003905)
 _________________________________________________
 Mean-field SO (cm-1)
 SOCC = 82.018781
 Actual matrix elements:
       |Sz=-0.50>           |Sz=0.50>
 <Sz=-0.50|(0.000000,57.996036)(0.000000,0.000000)
 <Sz=0.50|(-0.000000,0.000000)(0.000000,-57.996036)
 ______________________________________________________________


 All requested transition properties have been computed

 Transition Properties:   CPU 501.89 s  wall 49.40 s

 Total ccman2 time:   CPU 648.98 s  wall 80.50 s


 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------

 Alpha MOs, Restricted
 -- Occupied --                  
-20.588  -1.287  -0.651  -0.547  -0.499
  1 A1    2 A1    1 B1    3 A1    1 B2                                         
 -- Virtual --                   
  0.027   0.047   0.134   0.165   0.166   0.179   0.215   0.240
  4 A1    2 B1    5 A1    2 B2    6 A1    3 B1    4 B1    7 A1                 
  0.262   0.300   0.308   0.362   0.407   0.434   0.597   0.639
  1 A2    3 B2    8 A1    5 B1    9 A1    6 B1    7 B1   10 A1                 
  0.713   0.727   0.735   0.780   0.834   0.878   0.902   0.927
 11 A1    2 A2    4 B2   12 A1    5 B2    8 B1    3 A2   13 A1                 
  0.934   0.946   0.958   0.993   1.009   1.052   1.080   1.115
  9 B1    6 B2   14 A1   15 A1   10 B1    7 B2   11 B1   16 A1                 
  1.130   1.313   1.464   1.520   1.606   1.649   1.820   1.833
  4 A2   12 B1    5 A2    8 B2   17 A1   13 B1   18 A1   14 B1                 
  1.973   2.241   2.288   2.306   2.372   2.380   2.430   2.586
 19 A1    9 B2    6 A2   20 A1   21 A1   10 B2   15 B1   22 A1                 
  2.707   2.708   2.781   2.795   2.860   3.372   3.530   3.926
 23 A1   11 B2   16 B1    7 A2   17 B1   18 B1   24 A1    8 A2                 
  3.965   4.049   4.062   4.152   4.310   4.320   4.357   4.412
 12 B2   19 B1   25 A1   13 B2   20 B1    9 A2   14 B2   26 A1                 
  4.477   4.532   4.741   4.813   4.885   5.058   5.107   5.331
 21 B1   27 A1   22 B1   10 A2   28 A1   15 B2   23 B1   29 A1                 
  6.062   6.567   6.670   6.724   6.940   6.989   7.098   7.207
 30 A1   24 B1   16 B2   31 A1   17 B2   11 A2   25 B1   18 B2                 
  7.249   7.310   7.353   7.726   7.755   7.945  12.376
 32 A1   33 A1   12 A2   26 B1   34 A1   27 B1   35 A1                         

 Beta MOs, Restricted
 -- Occupied --                  
-20.588  -1.287  -0.651  -0.547  -0.499
  1 A1    2 A1    1 B1    3 A1    1 B2                                         
 -- Virtual --                   
  0.027   0.047   0.134   0.165   0.166   0.179   0.215   0.240
  4 A1    2 B1    5 A1    2 B2    6 A1    3 B1    4 B1    7 A1                 
  0.262   0.300   0.308   0.362   0.407   0.434   0.597   0.639
  1 A2    3 B2    8 A1    5 B1    9 A1    6 B1    7 B1   10 A1                 
  0.713   0.727   0.735   0.780   0.834   0.878   0.902   0.927
 11 A1    2 A2    4 B2   12 A1    5 B2    8 B1    3 A2   13 A1                 
  0.934   0.946   0.958   0.993   1.009   1.052   1.080   1.115
  9 B1    6 B2   14 A1   15 A1   10 B1    7 B2   11 B1   16 A1                 
  1.130   1.313   1.464   1.520   1.606   1.649   1.820   1.833
  4 A2   12 B1    5 A2    8 B2   17 A1   13 B1   18 A1   14 B1                 
  1.973   2.241   2.288   2.306   2.372   2.380   2.430   2.586
 19 A1    9 B2    6 A2   20 A1   21 A1   10 B2   15 B1   22 A1                 
  2.707   2.708   2.781   2.795   2.860   3.372   3.530   3.926
 23 A1   11 B2   16 B1    7 A2   17 B1   18 B1   24 A1    8 A2                 
  3.965   4.049   4.062   4.152   4.310   4.320   4.357   4.412
 12 B2   19 B1   25 A1   13 B2   20 B1    9 A2   14 B2   26 A1                 
  4.477   4.532   4.741   4.813   4.885   5.058   5.107   5.331
 21 B1   27 A1   22 B1   10 A2   28 A1   15 B2   23 B1   29 A1                 
  6.062   6.567   6.670   6.724   6.940   6.989   7.098   7.207
 30 A1   24 B1   16 B2   31 A1   17 B2   11 A2   25 B1   18 B2                 
  7.249   7.310   7.353   7.726   7.755   7.945  12.376
 32 A1   33 A1   12 A2   26 B1   34 A1   27 B1   35 A1                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 O                    -0.581536
      2 H                     0.290768
      3 H                     0.290768
  ----------------------------------------
  Sum of atomic charges =     0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0000      Y       0.0000      Z      -1.9956
       Tot       1.9956
    Quadrupole Moments (Debye-Ang)
        XX      -3.5800     XY      -0.0000     YY      -7.8919
        XZ      -0.0000     YZ      -0.0000     ZZ      -6.4889
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY       0.0000    XYY       0.0000
       YYY      -0.0000    XXZ      -1.9392    XYZ       0.0000
       YYZ      -0.1444    XZZ       0.0000    YZZ       0.0000
       ZZZ      -0.8751
    Hexadecapole Moments (Debye-Ang^3)
      XXXX      -6.6925   XXXY      -0.0000   XXYY      -2.9542
      XYYY      -0.0000   YYYY      -7.2381   XXXZ      -0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ      -2.0498   XYZZ       0.0000   YYZZ      -2.6754
      XZZZ      -0.0000   YZZZ      -0.0000   ZZZZ      -8.4235
 -----------------------------------------------------------------
 Total job time:  84.59s(wall), 658.28s(cpu) 
 Tue Jul 18 18:06:04 2023

        *************************************************************
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