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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:31 2008
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PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a RHF EOM_CCSD energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
cchbar
cceom
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:31 2008
--------------
INPUT
--------------
LABEL = EOM-CCSD/cc-pVDZ H2O
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 1.7007534
3 1.6502337 0.0000000 2.1122029
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 0.000000000000 0.000000000000
OXYGEN 0.000000000000 0.000000000000 1.700753389721
HYDROGEN 1.650233745496 0.000000000000 2.112202873710
-Rotational constants (cm-1) :
A = 30.67311 B = 16.62770 C = 10.78255
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN -1.340211960333 0.929903582084 0.000000000000
OXYGEN -0.000000000000 -0.117184758997 0.000000000000
HYDROGEN 1.340211960333 0.929903582084 0.000000000000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 3
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 13.01000000 0.01968500)
( 1.96200000 0.13797700)
( 0.44460000 0.47814800)
( 0.12200000 0.50124000) )
(S ( 0.12200000 1.00000000) )
(P ( 0.72700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 31
Number of AO = 25
Number of SO = 24
Irrep Number of SO
----- ------------
1 11
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 -0.000000000000 -0.117184758997
HYDROGEN 0.000000000000 1.340211960333 0.929903582084
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 -1.340211960333 0.929903582084
OXYGEN 0.000000000000 -0.000000000000 -0.117184758997
HYDROGEN 0.000000000000 1.340211960333 0.929903582084
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 -0.709209678246 0.492083819402
OXYGEN 0.000000000000 -0.000000000000 -0.062011508391
HYDROGEN 0.000000000000 0.709209678246 0.492083819402
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 -1.340211960333 0.929903582084
OXYGEN 0.000000000000 -0.000000000000 -0.117184758997
HYDROGEN 0.000000000000 1.340211960333 0.929903582084
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.780670853324
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9000000 0.0000000
3 1.4184194 0.9000000 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:31 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:31 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 4000000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = EOM-CCSD/cc-pVDZ H2O
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 24
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 11412 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:31 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:31 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
I think the multiplicity is 1.
If this is wrong, please specify the MULTP keyword
label = EOM-CCSD/cc-pVDZ H2O
wfn = EOM_CCSD
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 9.7806708533239
first run, so defaulting to core-hamiltonian guess
level shift = 0.100000
level shifting will stop after 10 cycles
diis scale factor = 1.000000
iterations before extrapolation = 0
6 error matrices will be kept
keeping integrals in 92528 bytes of core
The lowest eigenvalue of the overlap matrix was 1.647229e-02
Using core guess to determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 1 1
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 5210 integrals to file92
iter total energy delta E delta P diiser
1 -68.7814154122 7.856209e+01 0.000000e+00 0.000000e+00
2 -71.2570545135 2.475639e+00 2.191740e-01 9.938755e-01
3 -75.9683937738 4.711339e+00 1.102537e-01 1.003176e+00
4 -76.0176379020 4.924413e-02 7.273461e-03 8.984994e-02
5 -76.0216677420 4.029840e-03 2.372219e-03 3.027828e-02
6 -76.0217057840 3.804197e-05 2.304589e-04 2.643135e-03
7 -76.0217094753 3.691327e-06 6.526616e-05 1.562989e-03
8 -76.0217097155 2.402331e-07 2.050871e-05 3.879561e-04
9 -76.0217097165 9.541026e-10 1.640783e-06 1.376333e-05
10 -76.0217097165 4.735057e-11 2.531131e-07 2.618984e-06
11 -76.0217097166 3.325340e-12 7.249152e-08 7.441727e-07
12 -76.0217097166 9.947598e-14 1.275500e-08 1.043731e-07
13 -76.0217097166 2.842171e-14 2.349989e-09 1.614258e-08
14 -76.0217097166 -1.421085e-14 3.306745e-10 2.923963e-09
15 -76.0217097166 -1.421085e-14 6.139565e-11 6.094589e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -20.540311 2A1 -1.368599 1B2 -0.730278
3A1 -0.578351 1B1 -0.498029
Unoccupied orbitals
4A1 0.194413 2B2 0.263875 3B2 0.831607
5A1 0.914881 6A1 1.159565 2B1 1.197741
4B2 1.251838 7A1 1.433606 1A2 1.494790
3B1 1.686267 8A1 1.856647 5B2 2.005229
6B2 2.592530 9A1 2.645351 4B1 3.340977
2A2 3.395191 10A1 3.588460 11A1 3.929927
7B2 4.217613
* SCF total energy = -76.021709716551
kinetic energy = 76.236726452845
nuc. attr. energy = -200.410350684894
elec. rep. energy = 48.151914515498
potential energy = -152.258436169396
virial theorem = 2.002828359650
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:31 2008
user time = 0.01 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:31 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = EOM_CCSD
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = RHF
Derivative = None
Delete TEI File = Yes
Memory (Mbytes) = 32.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 24
Number of MOs = 24
Number of active MOs = 24
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.78067085332389
SCF energy (chkpt) = -76.02170971655130
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = 0.000000000000000
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = EOM_CCSD
Reference wfn = RHF
Derivative = None
Memory (Mbytes) = 32.0
AO Basis = NONE
Make (ab|cd) = True
Cache Level = 2
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of MOs = 24
Number of active MOs = 24
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.78067085332389
SCF energy (chkpt) = -76.02170971655130
Size of irrep 0 of <ab|cd> integrals: 0.013 (MW) / 0.102 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.037 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.012 (MW) / 0.093 (MB)
Total: 0.034 (MW) / 0.274 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.004 (MW) / 0.030 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.024 (MB)
Total: 0.009 (MW) / 0.073 (MB)
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.010 (MB)
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.003 (MB)
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB)
Total: 0.002 (MW) / 0.020 (MB)
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: B(+) <ab|cd> nbuckets = 1
Sorting File: C <ia|jb> nbuckets = 1
Sorting File: D <ij|ab> nbuckets = 1
Sorting File: E <ai|jk> nbuckets = 1
Sorting File: F <ia|bc> nbuckets = 1
One-electron energy = -124.17362423204897
Two-electron (AA) energy = 14.66489803967701
Two-electron (BB) energy = 14.66489803967701
Two-electron (AB) energy = 23.70634562249674
Two-electron energy = 38.37124366217375
Frozen-core energy (transqt) = 0.00000000000000
Reference energy = -76.02170971655134
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 9.780670853323889
SCF energy (chkpt) = -76.021709716551300
Reference energy (file100) = -76.021709716551342
Input parameters:
-----------------
Wave function = EOM_CCSD
Reference wfn = RHF
Memory (Mbytes) = 32.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LOW
Print Level = 0
Num. of threads = 1
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.200137192068569 0.000e+00 0.000000 0.000000 0.000000
1 -0.205628509986696 2.428e-02 0.003581 0.007890 0.007890
2 -0.209096502874839 8.092e-03 0.004200 0.009013 0.009013
3 -0.209408127408181 1.924e-03 0.004521 0.009669 0.009669
4 -0.209416205725231 4.168e-04 0.004541 0.009691 0.009691
5 -0.209424595786101 9.956e-05 0.004551 0.009697 0.009697
6 -0.209423957442306 2.973e-05 0.004553 0.009695 0.009695
7 -0.209423883726813 9.448e-06 0.004555 0.009694 0.009694
8 -0.209423835629975 1.850e-06 0.004555 0.009694 0.009694
9 -0.209423799189133 4.092e-07 0.004555 0.009694 0.009694
10 -0.209423807880827 7.837e-08 0.004555 0.009694 0.009694
Iterations converged.
Largest TIA Amplitudes:
4 17 -0.0065183016
4 13 -0.0061936385
2 0 -0.0049958616
1 0 0.0045267344
2 5 0.0042337207
1 2 0.0036328141
4 15 -0.0032291138
3 11 -0.0029349478
2 3 -0.0027916440
1 5 -0.0024943475
Largest TIjAb Amplitudes:
3 3 10 10 -0.0507376209
4 4 14 14 -0.0344275517
2 2 2 2 -0.0341934369
2 3 2 10 -0.0279179859
3 2 10 2 -0.0279179859
4 4 1 1 -0.0265452346
2 2 14 14 -0.0252781361
4 4 13 13 -0.0241114904
3 4 10 15 -0.0230396643
4 3 15 10 -0.0230396643
SCF energy (chkpt) = -76.021709716551300
Reference energy (file100) = -76.021709716551342
MP2 correlation energy = -0.200137192068569
* MP2 total energy = -76.221846908619909
CCSD correlation energy = -0.209423807880827
* CCSD total energy = -76.231133524432167
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
user time = 0.18 seconds = 0.00 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
**************************
* *
* CCHBAR *
* *
**************************
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:32 2008
**********************************************************
* CCEOM: An Equation of Motion Coupled Cluster Program *
**********************************************************
Nuclear Rep. energy (chkpt) = 9.780670853323889
SCF energy (chkpt) = -76.021709716551300
Reference energy (file100) = -76.021709716551342
CCSD energy (file100) = -0.209423807880827
Input parameters:
-----------------
Reference wfn = RHF
Reference EOM wfn= RHF
Memory (Mbytes) = 32.0
AO Basis = No
ABCD = NEW
Cache Level = 2
Cache Type = LRU
Num. of threads = 1
Local CC = No
CCEOM parameters:
-----------------
States sought per irrep = A1 2, A2 2, B1 2, B2 2,
Max. number of iterations = 320
Vectors stored per root = 12
Print HbarSS iterations? = 0
Excitation range for HBarSS = 2
Eigenvalue tolerance = 1.0e-08
Eigenvalue toleranceSS = 1.0e-06
Residual vector tolerance = 1.0e-06
Residual vector toleranceSS = 1.0e-06
Complex tolerance = 1.0e-12
Root for properties = 2
Sym of state for properties = B2
Guess vectors taken from = SINGLES
Restart EOM CC3 = NO
Collapse with last vector = YES
Fae dot Fae total 103.6666454326
Fmi dot Fmi total 425.4217446006
Fme dot Fme total 0.0000086181
WMBIJ dot WMBIJ total 0.0000000000
Wmbij dot Wmbij total 0.0000000000
WMbIj dot WMbIj total 1.5397253033
WmBiJ dot WmBiJ total 0.0000000000
Symmetry of ground state: A1
Symmetry of excited state: A1
Symmetry of right eigenvector: A1
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)= 1.3103946707
SigmaSS, D(norm sigma)= 0.5966875311
SigmaSS, D(norm sigma)= -1.3609638352
SigmaSS, D(norm sigma)= 0.6281640503
SigmaSS, D(norm sigma)= 0.2507206556
SigmaSS, D(norm sigma)= 0.4055192124
SigmaSS, D(norm sigma)= -1.0158401752
SigmaSS, D(norm sigma)= 0.4668055019
SigmaSS, D(norm sigma)= 0.0289070591
SigmaSS, D(norm sigma)= 0.5966875311
SigmaSS, D(norm sigma)= -1.3609638352
SigmaSS, D(norm sigma)= 0.6281640503
SigmaSS, D(norm sigma)= 0.2507206556
SigmaSS, D(norm sigma)= 0.4055192124
SigmaSS, D(norm sigma)= -1.0158401752
SigmaSS, D(norm sigma)= 0.4668055019
SigmaSS, D(norm sigma)= 0.9036360185
SigmaSS, D(norm sigma)= -0.4227693347
SigmaSS, D(norm sigma)= 0.9192244701
SigmaSS, D(norm sigma)= -0.4168557137
SigmaSS, D(norm sigma)= 0.1105446656
SigmaSS, D(norm sigma)= -0.0870758806
SigmaSS, D(norm sigma)= 0.9006569222
SigmaSS, D(norm sigma)= -0.0172476509
SigmaSS, D(norm sigma)= -2.6460687157
SigmaSS, D(norm sigma)= 0.2557447964
SigmaSS, D(norm sigma)= -0.2557447964
SigmaSS, D(norm sigma)= 0.2557447964
SigmaSS, D(norm sigma)= -0.2557447964
SigmaSS, D(norm sigma)= 0.2557447964
SigmaSS, D(norm sigma)= 2.9774963425
SigmaSS, D(norm sigma)= 0.1083599551
SigmaSS, D(norm sigma)= -3.3416010940
SigmaSS, D(norm sigma)= 0.2557447964
SigmaSS, D(norm sigma)= 2.9774963425
SigmaSS, D(norm sigma)= 0.1083599551
SigmaSS, D(norm sigma)= 0.0264035991
SigmaSS, D(norm sigma)= 0.2946868088
SigmaSS, D(norm sigma)= -3.6626915019
SigmaSS, D(norm sigma)= 0.2557447964
SigmaSS, D(norm sigma)= 2.9774963425
SigmaSS, D(norm sigma)= 0.1083599551
SigmaSS, D(norm sigma)= 0.0264035991
SigmaSS, D(norm sigma)= 0.2946868088
SigmaSS, D(norm sigma)= 2.4680354602
SigmaSS, D(norm sigma)= -0.5515703679
SigmaSS, D(norm sigma)= -5.5791565942
SigmaSS, D(norm sigma)= 0.2557447964
SigmaSS, D(norm sigma)= 2.9774963425
SigmaSS, D(norm sigma)= 0.1083599551
SigmaSS, D(norm sigma)= 0.0264035991
SigmaSS, D(norm sigma)= 0.2946868088
SigmaSS, D(norm sigma)= 2.4680354602
SigmaSS, D(norm sigma)= -0.5515703679
SigmaSS, D(norm sigma)= 5.0155970965
SigmaSS, D(norm sigma)= -7.7591601370
SigmaSS, D(norm sigma)= -2.8355935537
SigmaSS, D(norm sigma)= 0.2557447964
SigmaSS, D(norm sigma)= 2.9774963425
SigmaSS, D(norm sigma)= 0.1083599551
SigmaSS, D(norm sigma)= 0.0264035991
SigmaSS, D(norm sigma)= 0.2946868088
SigmaSS, D(norm sigma)= 2.4680354602
SigmaSS, D(norm sigma)= -0.5515703679
SigmaSS, D(norm sigma)= 5.0155970965
SigmaSS, D(norm sigma)= -7.7591601370
SigmaSS, D(norm sigma)= 3.3270070820
SigmaSS, D(norm sigma)= -6.1626164686
SigmaSS, D(norm sigma)= 0.2557062755
Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) 0.000127574652607 -0.000080779062202 0.000045706223271 0.000029010682738 0.000145444076718 -0.000024696086705 -0.000096027038400 0.000047577263503
1 ( 1) 0.005077111288373 -0.005907560284042 0.005331644266649 0.004277637337316 0.005011162820172 0.004036783253107 0.000819707727594 -0.001659781586498
2 ( 2) 0.702332568896552 -0.056324428359568 0.000209639998256 0.017503953510960 0.024109401942399 0.012250713661061 0.002431184636642 -0.000798458354442
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) 0.026844332628731 -0.003662642098797 -0.003103408133839
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) -0.033686939300314 -0.017364508855645 0.012995835364048 -0.000899699741795 0.001838121501055 -0.002612154949788
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) -0.000133590223849 0.000044876749165 -0.000057472745625 -0.000090195577063 -0.000122196864925 0.000046860090390 -0.000114086922399 0.000133931304264
1 ( 1) 0.007563606857618 0.006939723032037 -0.000548720265590 -0.010637199204118 -0.011827190792775 -0.008971937360443 0.002303467784132 -0.000816480816363
2 ( 2) -0.034604268282259 -0.043909303356346 -0.060842426072325 0.002019763155084 -0.013053119735324 0.005907512636948 -0.000928903078797 -0.002056832402624
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) -0.084470712408596 0.011291647991456 -0.000844693814400
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) -0.694773147852365 -0.041582787408585 0.028267469798191 -0.002278608472977 0.002524546869738 0.000160575447040
resetting norm
Iter=1 L=2 resetting norm
SigmaSS, D(norm sigma)= 0.5255165594
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.1658250239
WabejDS, D(norm sigma)= 0.0297248361
WnmjeDS, D(norm sigma)= 0.0003508117
WbmfeDS, D(norm sigma)= -0.0010849786
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.7812228349
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.1069481002
WabejDS, D(norm sigma)= 0.0159706903
WnmjeDS, D(norm sigma)= -0.0001534703
WbmfeDS, D(norm sigma)= -0.0021747748
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
The G Matrix
0 1
0 0.525516559355398 0.000297775675710
1 0.000000000000000 0.781222778098239
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.4926569799453
Norm of residual vector 0 after precondition 0.4926569799453
1 0.5255165594 5.26e-01 4.93e-01 N
Norm of residual vector af preconditioning 0.1867410688077
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.4505210242512
Norm of residual vector 1 after precondition 0.4505210242512
2 0.7812227781 7.81e-01 4.51e-01 N
Norm of residual vector af preconditioning 0.1760714313478
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=2 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.0000024891
FSD , D(norm sigma)= 0.0022415107
WamefSD, D(norm sigma)= 0.0941415388
WmnieSD, D(norm sigma)= 0.4243404703
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= -0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
FDD_Fbe, D(norm sigma)= 1.2870317815
FDD_Fmj, D(norm sigma)= 1.3619250720
WmnijDD, D(norm sigma)= 0.6451711209
WabefDD, D(norm sigma)= 0.3812060340
WmbejDD, D(norm sigma)= -1.4427648876
WmnefDD XAF, D(norm sigma)= 0.0182675912
WmnefDD XLI, D(norm sigma)= 0.0005756997
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.0000090893
FSD , D(norm sigma)= 0.0019346025
WamefSD, D(norm sigma)= 0.1062207680
WmnieSD, D(norm sigma)= 0.3429082312
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= -0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
FDD_Fbe, D(norm sigma)= 1.3401416340
FDD_Fmj, D(norm sigma)= 1.5170040628
WmnijDD, D(norm sigma)= 0.6519785052
WabefDD, D(norm sigma)= 0.3597702976
WmbejDD, D(norm sigma)= -1.3930038879
WmnefDD XAF, D(norm sigma)= 0.0184652299
WmnefDD XLI, D(norm sigma)= 0.0007614451
resetting norm
The G Matrix
0 1 2 3
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0749982195291
Norm of residual vector 0 after precondition 0.0749982195291
1 0.4188204895 -1.07e-01 7.50e-02 N
Norm of residual vector af preconditioning 0.0278328746668
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0650892605477
Norm of residual vector 1 after precondition 0.0650892605477
2 0.6936846481 -8.75e-02 6.51e-02 N
Norm of residual vector af preconditioning 0.0249587481122
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=3 L=6 resetting norm
SigmaSS, D(norm sigma)= 1.0808245972
FSD , D(norm sigma)= 0.0004089714
WamefSD, D(norm sigma)= -0.0176933652
WmnieSD, D(norm sigma)= 0.0184040024
WmaijDS, D(norm sigma)= 0.0618886607
WabejDS, D(norm sigma)= 0.0048291410
WnmjeDS, D(norm sigma)= 0.0000447264
WbmfeDS, D(norm sigma)= -0.0002270436
FDD_Fbe, D(norm sigma)= 0.8098615926
FDD_Fmj, D(norm sigma)= 1.0168133905
WmnijDD, D(norm sigma)= 0.4123498244
WabefDD, D(norm sigma)= 0.2700304022
WmbejDD, D(norm sigma)= -1.1021666897
WmnefDD XAF, D(norm sigma)= 0.0017773557
WmnefDD XLI, D(norm sigma)= 0.0005551285
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.8620885270
FSD , D(norm sigma)= 0.0004523756
WamefSD, D(norm sigma)= -0.0479693791
WmnieSD, D(norm sigma)= 0.0902890223
WmaijDS, D(norm sigma)= 0.0274114535
WabejDS, D(norm sigma)= -0.0029526426
WnmjeDS, D(norm sigma)= 0.0000546967
WbmfeDS, D(norm sigma)= -0.0000444555
FDD_Fbe, D(norm sigma)= 1.1462250477
FDD_Fmj, D(norm sigma)= 1.4677954326
WmnijDD, D(norm sigma)= 0.5877033375
WabefDD, D(norm sigma)= 0.3244440099
WmbejDD, D(norm sigma)= -1.4624120857
WmnefDD XAF, D(norm sigma)= 0.0026631803
WmnefDD XLI, D(norm sigma)= 0.0003360047
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
5
0 0.004005745034316
1 -0.000869114494962
2 -0.038528684646057
3 -0.206555634495584
4 -0.257619191014518
5 2.607617407648021
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0250084145490
Norm of residual vector 0 after precondition 0.0250084145490
1 0.4167527052 -2.07e-03 2.50e-02 N
Norm of residual vector af preconditioning 0.0079741555372
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0205474935662
Norm of residual vector 1 after precondition 0.0205474935662
2 0.6921787261 -1.51e-03 2.05e-02 N
Norm of residual vector af preconditioning 0.0083982927659
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=4 L=8 resetting norm
SigmaSS, D(norm sigma)= 0.7811342532
FSD , D(norm sigma)= 0.0001825485
WamefSD, D(norm sigma)= 0.0373613623
WmnieSD, D(norm sigma)= 0.0839114315
WmaijDS, D(norm sigma)= 0.0197333047
WabejDS, D(norm sigma)= 0.0059651186
WnmjeDS, D(norm sigma)= 0.0000020101
WbmfeDS, D(norm sigma)= -0.0001346251
FDD_Fbe, D(norm sigma)= 1.2870949553
FDD_Fmj, D(norm sigma)= 1.5233676914
WmnijDD, D(norm sigma)= 0.6167300415
WabefDD, D(norm sigma)= 0.4151814594
WmbejDD, D(norm sigma)= -1.3556856493
WmnefDD XAF, D(norm sigma)= 0.0043925002
WmnefDD XLI, D(norm sigma)= 0.0013627420
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.5503412713
FSD , D(norm sigma)= -0.0000444221
WamefSD, D(norm sigma)= 0.0259966248
WmnieSD, D(norm sigma)= -0.0007028318
WmaijDS, D(norm sigma)= 0.0234564409
WabejDS, D(norm sigma)= 0.0028232167
WnmjeDS, D(norm sigma)= 0.0002356703
WbmfeDS, D(norm sigma)= -0.0006682418
FDD_Fbe, D(norm sigma)= 1.2837303775
FDD_Fmj, D(norm sigma)= 1.4543902119
WmnijDD, D(norm sigma)= 0.6505030509
WabefDD, D(norm sigma)= 0.3672819146
WmbejDD, D(norm sigma)= -1.3499688873
WmnefDD XAF, D(norm sigma)= 0.0026602500
WmnefDD XLI, D(norm sigma)= 0.0018237889
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
5 6 7
0 0.004005745034316 0.064501601234307 -0.024432545798553
1 -0.000869114494962 -0.014719624830390 -0.095321871358697
2 -0.038528684646057 -0.227994311721175 0.115596307465369
3 -0.206555634495584 0.017924082541849 0.381166053365514
4 -0.257619191014518 0.787730980372218 0.068780442788507
5 2.607617407648021 0.150832057528465 0.613863571449949
6 0.144150817386759 2.812817590515007 0.062843667090776
7 0.616020572886530 0.058844291343633 2.466620770851802
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0058766325269
Norm of residual vector 0 after precondition 0.0058766325269
1 0.4165501933 -2.03e-04 5.88e-03 N
Norm of residual vector af preconditioning 0.0019562135895
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0070219180010
Norm of residual vector 1 after precondition 0.0070219180010
2 0.6920793219 -9.94e-05 7.02e-03 N
Norm of residual vector af preconditioning 0.0031345511344
Norm of final new C in schmidt_add(): 0.999999999999998
Iter=5 L=10 resetting norm
SigmaSS, D(norm sigma)= 0.9124886044
FSD , D(norm sigma)= 0.0005935563
WamefSD, D(norm sigma)= -0.0530632283
WmnieSD, D(norm sigma)= 0.1226752369
WmaijDS, D(norm sigma)= 0.0394145891
WabejDS, D(norm sigma)= 0.0059826023
WnmjeDS, D(norm sigma)= -0.0000009537
WbmfeDS, D(norm sigma)= -0.0003395943
FDD_Fbe, D(norm sigma)= 1.3116052746
FDD_Fmj, D(norm sigma)= 1.3808952869
WmnijDD, D(norm sigma)= 0.5254807821
WabefDD, D(norm sigma)= 0.3434420458
WmbejDD, D(norm sigma)= -1.2971646941
WmnefDD XAF, D(norm sigma)= 0.0030985713
WmnefDD XLI, D(norm sigma)= 0.0002063961
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.7348405529
FSD , D(norm sigma)= 0.0000314076
WamefSD, D(norm sigma)= -0.0406900328
WmnieSD, D(norm sigma)= 0.0253108511
WmaijDS, D(norm sigma)= 0.0142619449
WabejDS, D(norm sigma)= 0.0008054544
WnmjeDS, D(norm sigma)= 0.0000563306
WbmfeDS, D(norm sigma)= 0.0000198528
FDD_Fbe, D(norm sigma)= 1.2610500922
FDD_Fmj, D(norm sigma)= 1.4877920452
WmnijDD, D(norm sigma)= 0.6506724802
WabefDD, D(norm sigma)= 0.3710108109
WmbejDD, D(norm sigma)= -1.3944486561
WmnefDD XAF, D(norm sigma)= 0.0024274547
WmnefDD XLI, D(norm sigma)= 0.0000821734
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0013175331004
Norm of residual vector 0 after precondition 0.0013175331004
1 0.4165287370 -2.15e-05 1.32e-03 N
Norm of residual vector af preconditioning 0.0004063485737
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0025870910469
Norm of residual vector 1 after precondition 0.0025870910469
2 0.6920293057 -5.00e-05 2.59e-03 N
Norm of residual vector af preconditioning 0.0010033679070
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=6 L=12 resetting norm
SigmaSS, D(norm sigma)= 0.8272524229
FSD , D(norm sigma)= 0.0002232439
WamefSD, D(norm sigma)= -0.0454750861
WmnieSD, D(norm sigma)= 0.0663233298
WmaijDS, D(norm sigma)= 0.0306022480
WabejDS, D(norm sigma)= 0.0033041952
WnmjeDS, D(norm sigma)= 0.0003417393
WbmfeDS, D(norm sigma)= -0.0009995254
FDD_Fbe, D(norm sigma)= 1.5326526085
FDD_Fmj, D(norm sigma)= 1.5373367775
WmnijDD, D(norm sigma)= 0.5678582856
WabefDD, D(norm sigma)= 0.3974984724
WmbejDD, D(norm sigma)= -1.4255411878
WmnefDD XAF, D(norm sigma)= 0.0037309015
WmnefDD XLI, D(norm sigma)= 0.0003082749
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.7508477265
FSD , D(norm sigma)= 0.0000503369
WamefSD, D(norm sigma)= -0.0091225882
WmnieSD, D(norm sigma)= 0.0122271400
WmaijDS, D(norm sigma)= 0.0208889963
WabejDS, D(norm sigma)= 0.0039346518
WnmjeDS, D(norm sigma)= 0.0000245521
WbmfeDS, D(norm sigma)= -0.0001098248
FDD_Fbe, D(norm sigma)= 1.4432558984
FDD_Fmj, D(norm sigma)= 1.5829468526
WmnijDD, D(norm sigma)= 0.6170392994
WabefDD, D(norm sigma)= 0.3732807923
WmbejDD, D(norm sigma)= -1.4221457426
WmnefDD XAF, D(norm sigma)= 0.0025985355
WmnefDD XLI, D(norm sigma)= 0.0017213180
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
10 0.066561121138920 -0.029884040540909 -0.266050379225719 0.133170380548795 0.298853374385342
11 -0.020405238907476 -0.050028952034384 0.069268956790224 0.228660846330553 -0.134318874536828
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
10 -0.076086009045097 0.406433231380203 -0.034189523954111 -0.688172999365992 -0.029444305174363
11 0.342540802742207 -0.048237102531198 0.511009119972172 0.009527893746790 -0.622298254716727
10 11
0 0.067750488332481 -0.015364244535841
1 -0.031817629799098 -0.053224106610485
2 -0.262489281561024 0.063313024200877
3 0.135628493922163 0.232288658006198
4 0.294606054550604 -0.134670520322583
5 -0.080411955660151 0.344066380891839
6 0.417878758302961 -0.053866287078008
7 -0.031896361109064 0.511152287484113
8 -0.692475268165766 0.009798732752696
9 -0.032423772881596 -0.617976536726919
10 2.752238179907292 -0.082250910904019
11 -0.079177928469529 2.737268745003428
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0003582989892
Norm of residual vector 0 after precondition 0.0003582989892
1 0.4165292484 5.11e-07 3.58e-04 N
Norm of residual vector af preconditioning 0.0001166874917
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0009244754595
Norm of residual vector 1 after precondition 0.0009244754595
2 0.6920274327 -1.87e-06 9.24e-04 N
Norm of residual vector af preconditioning 0.0003565993146
Norm of final new C in schmidt_add(): 0.999999999999996
Iter=7 L=14 resetting norm
SigmaSS, D(norm sigma)= 0.9631077522
FSD , D(norm sigma)= 0.0000113187
WamefSD, D(norm sigma)= 0.0343724098
WmnieSD, D(norm sigma)= 0.0056244738
WmaijDS, D(norm sigma)= 0.0359029705
WabejDS, D(norm sigma)= 0.0171356713
WnmjeDS, D(norm sigma)= 0.0003161495
WbmfeDS, D(norm sigma)= -0.0003847089
FDD_Fbe, D(norm sigma)= 1.5548615221
FDD_Fmj, D(norm sigma)= 1.5772284050
WmnijDD, D(norm sigma)= 0.5336826530
WabefDD, D(norm sigma)= 0.3763044303
WmbejDD, D(norm sigma)= -1.3282369780
WmnefDD XAF, D(norm sigma)= 0.0026460118
WmnefDD XLI, D(norm sigma)= 0.0014793571
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.6619549069
FSD , D(norm sigma)= 0.0003440634
WamefSD, D(norm sigma)= -0.0329066017
WmnieSD, D(norm sigma)= 0.0606912733
WmaijDS, D(norm sigma)= 0.0187961122
WabejDS, D(norm sigma)= 0.0014596030
WnmjeDS, D(norm sigma)= 0.0004391106
WbmfeDS, D(norm sigma)= -0.0009241168
FDD_Fbe, D(norm sigma)= 1.3911771738
FDD_Fmj, D(norm sigma)= 1.4951043315
WmnijDD, D(norm sigma)= 0.6335276239
WabefDD, D(norm sigma)= 0.3704904439
WmbejDD, D(norm sigma)= -1.3972034207
WmnefDD XAF, D(norm sigma)= 0.0028560217
WmnefDD XLI, D(norm sigma)= 0.0013215184
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
10 0.066561121138920 -0.029884040540909 -0.266050379225719 0.133170380548795 0.298853374385342
11 -0.020405238907476 -0.050028952034384 0.069268956790224 0.228660846330553 -0.134318874536828
12 0.023445445184605 -0.012224032665684 -0.143110119035771 0.068780974136875 -0.211259124375206
13 0.000890889300211 -0.020428551233535 -0.002357778048953 0.120423924907654 0.048445290239085
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
10 -0.076086009045097 0.406433231380203 -0.034189523954111 -0.688172999365992 -0.029444305174363
11 0.342540802742207 -0.048237102531198 0.511009119972172 0.009527893746790 -0.622298254716727
12 -0.011889839340770 -0.046869326937083 0.023102811910474 0.443753171926725 0.019928885228135
13 -0.077044364186847 0.151091332182833 0.242497803771822 0.046468211455654 0.312925305535801
10 11 12 13
0 0.067750488332481 -0.015364244535841 0.032143870655883 -0.001225046070402
1 -0.031817629799098 -0.053224106610485 -0.018665016678874 -0.030503508216205
2 -0.262489281561024 0.063313024200877 -0.149466456843079 -0.001461954668130
3 0.135628493922163 0.232288658006198 0.069435530340760 0.122483148462895
4 0.294606054550604 -0.134670520322583 -0.221284651009728 0.051924651954838
5 -0.080411955660151 0.344066380891839 -0.013194974540562 -0.076580036964373
6 0.417878758302961 -0.053866287078008 -0.047853513959148 0.147387834731991
7 -0.031896361109064 0.511152287484113 0.023920482965247 0.241210979647105
8 -0.692475268165766 0.009798732752696 0.440101126877148 0.044694206923499
9 -0.032423772881596 -0.617976536726919 0.024656614230765 0.313460657694627
10 2.752238179907292 -0.082250910904019 0.842077382787714 0.063089070098881
11 -0.079177928469529 2.737268745003428 -0.186455982765085 0.682185709161523
12 0.849966765457900 -0.187980800131426 2.944178413093526 0.039092755358009
13 0.060335460086161 0.681604300581036 0.035963681307894 2.546048457121769
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000932017303
Norm of residual vector 0 after precondition 0.0000932017303
1 0.4165296852 4.37e-07 9.32e-05 N
Norm of residual vector af preconditioning 0.0000249585375
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0002833925815
Norm of residual vector 1 after precondition 0.0002833925815
2 0.6920297386 2.31e-06 2.83e-04 N
Norm of residual vector af preconditioning 0.0000985653873
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=8 L=16 resetting norm
SigmaSS, D(norm sigma)= 0.8917441672
FSD , D(norm sigma)= -0.0000242385
WamefSD, D(norm sigma)= 0.0696013742
WmnieSD, D(norm sigma)= 0.0223116610
WmaijDS, D(norm sigma)= 0.0209074862
WabejDS, D(norm sigma)= 0.0058131955
WnmjeDS, D(norm sigma)= 0.0000888202
WbmfeDS, D(norm sigma)= -0.0011001115
FDD_Fbe, D(norm sigma)= 1.6759587315
FDD_Fmj, D(norm sigma)= 1.7492042547
WmnijDD, D(norm sigma)= 0.6160267996
WabefDD, D(norm sigma)= 0.4531516714
WmbejDD, D(norm sigma)= -1.4052946033
WmnefDD XAF, D(norm sigma)= 0.0041256549
WmnefDD XLI, D(norm sigma)= 0.0020174826
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.8670878032
FSD , D(norm sigma)= 0.0001959386
WamefSD, D(norm sigma)= -0.0105261063
WmnieSD, D(norm sigma)= 0.0654764111
WmaijDS, D(norm sigma)= 0.0097875058
WabejDS, D(norm sigma)= -0.0008651228
WnmjeDS, D(norm sigma)= 0.0002106641
WbmfeDS, D(norm sigma)= -0.0005250676
FDD_Fbe, D(norm sigma)= 1.4344922066
FDD_Fmj, D(norm sigma)= 1.6406608766
WmnijDD, D(norm sigma)= 0.6378640698
WabefDD, D(norm sigma)= 0.4000037410
WmbejDD, D(norm sigma)= -1.4716439468
WmnefDD XAF, D(norm sigma)= 0.0028738343
WmnefDD XLI, D(norm sigma)= 0.0023853696
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
10 0.066561121138920 -0.029884040540909 -0.266050379225719 0.133170380548795 0.298853374385342
11 -0.020405238907476 -0.050028952034384 0.069268956790224 0.228660846330553 -0.134318874536828
12 0.023445445184605 -0.012224032665684 -0.143110119035771 0.068780974136875 -0.211259124375206
13 0.000890889300211 -0.020428551233535 -0.002357778048953 0.120423924907654 0.048445290239085
14 -0.001855443079141 -0.011573072266162 0.024124305408877 0.043193794699371 0.091304709366016
15 0.024166388774603 -0.018791073482155 -0.133223688402832 0.071100091469746 -0.174324984278717
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
10 -0.076086009045097 0.406433231380203 -0.034189523954111 -0.688172999365992 -0.029444305174363
11 0.342540802742207 -0.048237102531198 0.511009119972172 0.009527893746790 -0.622298254716727
12 -0.011889839340770 -0.046869326937083 0.023102811910474 0.443753171926725 0.019928885228135
13 -0.077044364186847 0.151091332182833 0.242497803771822 0.046468211455654 0.312925305535801
14 0.069687801124170 0.050885834027765 0.086999857040152 -0.129254036390923 0.046673444813287
15 0.156512021549910 -0.245867167222009 0.046359951373773 -0.078899255827528 -0.229199757767774
10 11 12 13 14
0 0.067750488332481 -0.015364244535841 0.032143870655883 -0.001225046070402 0.002040416515984
1 -0.031817629799098 -0.053224106610485 -0.018665016678874 -0.030503508216205 -0.011717842631545
2 -0.262489281561024 0.063313024200877 -0.149466456843079 -0.001461954668130 0.021239053308190
3 0.135628493922163 0.232288658006198 0.069435530340760 0.122483148462895 0.044060299727306
4 0.294606054550604 -0.134670520322583 -0.221284651009728 0.051924651954838 0.083832594205763
5 -0.080411955660151 0.344066380891839 -0.013194974540562 -0.076580036964373 0.069746584585262
6 0.417878758302961 -0.053866287078008 -0.047853513959148 0.147387834731991 0.049425754886039
7 -0.031896361109064 0.511152287484113 0.023920482965247 0.241210979647105 0.093150289631665
8 -0.692475268165766 0.009798732752696 0.440101126877148 0.044694206923499 -0.129705843853918
9 -0.032423772881596 -0.617976536726919 0.024656614230765 0.313460657694627 0.043304671648037
10 2.752238179907292 -0.082250910904019 0.842077382787714 0.063089070098881 0.012931112665749
11 -0.079177928469529 2.737268745003428 -0.186455982765085 0.682185709161523 -0.023598543963103
12 0.849966765457900 -0.187980800131426 2.944178413093526 0.039092755358009 -0.942728633293321
13 0.060335460086161 0.681604300581036 0.035963681307894 2.546048457121769 -0.053752842950276
14 0.003967203893690 -0.018288072994561 -0.938574163012948 -0.057864901075494 3.305799660955898
15 0.081655975666527 0.354890548226662 -0.011581626813637 -0.667681249116269 -0.133977590493561
15
0 0.024669968257790
1 -0.014182978130967
2 -0.131701871612088
3 0.070572195082323
4 -0.184869945648626
5 0.153709433479665
6 -0.245074873673932
7 0.047694047487117
8 -0.085992247698490
9 -0.227957735827746
10 0.082053573240169
11 0.354004004495397
12 -0.009228769689452
13 -0.669191644821916
14 -0.133000566323298
15 2.977588897841568
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000210572850
Norm of residual vector 0 after precondition 0.0000210572850
1 0.4165298695 1.84e-07 2.11e-05 N
Norm of residual vector af preconditioning 0.0000067627299
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0000859579932
Norm of residual vector 1 after precondition 0.0000859579932
2 0.6920296352 -1.03e-07 8.60e-05 N
Norm of residual vector af preconditioning 0.0000293916291
Norm of final new C in schmidt_add(): 0.999999999999998
Iter=9 L=18 resetting norm
SigmaSS, D(norm sigma)= 1.1392743748
FSD , D(norm sigma)= 0.0003747674
WamefSD, D(norm sigma)= 0.0199968643
WmnieSD, D(norm sigma)= 0.0826505455
WmaijDS, D(norm sigma)= 0.0302306360
WabejDS, D(norm sigma)= -0.0048686673
WnmjeDS, D(norm sigma)= 0.0004133102
WbmfeDS, D(norm sigma)= -0.0021219741
FDD_Fbe, D(norm sigma)= 1.2775803264
FDD_Fmj, D(norm sigma)= 1.5452791625
WmnijDD, D(norm sigma)= 0.5372747925
WabefDD, D(norm sigma)= 0.3933627135
WmbejDD, D(norm sigma)= -1.3983386953
WmnefDD XAF, D(norm sigma)= 0.0027953078
WmnefDD XLI, D(norm sigma)= 0.0008826907
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.7723387466
FSD , D(norm sigma)= 0.0000917917
WamefSD, D(norm sigma)= 0.0331853523
WmnieSD, D(norm sigma)= 0.0261112050
WmaijDS, D(norm sigma)= 0.0168285845
WabejDS, D(norm sigma)= 0.0026954439
WnmjeDS, D(norm sigma)= 0.0000173265
WbmfeDS, D(norm sigma)= -0.0002443397
FDD_Fbe, D(norm sigma)= 1.5555155741
FDD_Fmj, D(norm sigma)= 1.8041617522
WmnijDD, D(norm sigma)= 0.5968108877
WabefDD, D(norm sigma)= 0.3654143622
WmbejDD, D(norm sigma)= -1.4098381778
WmnefDD XAF, D(norm sigma)= 0.0014609651
WmnefDD XLI, D(norm sigma)= 0.0006888797
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
10 0.066561121138920 -0.029884040540909 -0.266050379225719 0.133170380548795 0.298853374385342
11 -0.020405238907476 -0.050028952034384 0.069268956790224 0.228660846330553 -0.134318874536828
12 0.023445445184605 -0.012224032665684 -0.143110119035771 0.068780974136875 -0.211259124375206
13 0.000890889300211 -0.020428551233535 -0.002357778048953 0.120423924907654 0.048445290239085
14 -0.001855443079141 -0.011573072266162 0.024124305408877 0.043193794699371 0.091304709366016
15 0.024166388774603 -0.018791073482155 -0.133223688402832 0.071100091469746 -0.174324984278717
16 0.016207737272755 0.013177708548902 -0.043319958413162 -0.068453717292853 0.214442492565139
17 -0.003429703927973 0.018814207157692 0.003661999472054 -0.087218293010800 -0.052756650613242
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
10 -0.076086009045097 0.406433231380203 -0.034189523954111 -0.688172999365992 -0.029444305174363
11 0.342540802742207 -0.048237102531198 0.511009119972172 0.009527893746790 -0.622298254716727
12 -0.011889839340770 -0.046869326937083 0.023102811910474 0.443753171926725 0.019928885228135
13 -0.077044364186847 0.151091332182833 0.242497803771822 0.046468211455654 0.312925305535801
14 0.069687801124170 0.050885834027765 0.086999857040152 -0.129254036390923 0.046673444813287
15 0.156512021549910 -0.245867167222009 0.046359951373773 -0.078899255827528 -0.229199757767774
16 -0.060289438922038 0.301484342079439 -0.010037944329370 0.228559723376412 -0.082374366697754
17 -0.043638803029393 -0.001866849958413 -0.191617051610499 -0.092893388706851 -0.029108868347103
10 11 12 13 14
0 0.067750488332481 -0.015364244535841 0.032143870655883 -0.001225046070402 0.002040416515984
1 -0.031817629799098 -0.053224106610485 -0.018665016678874 -0.030503508216205 -0.011717842631545
2 -0.262489281561024 0.063313024200877 -0.149466456843079 -0.001461954668130 0.021239053308190
3 0.135628493922163 0.232288658006198 0.069435530340760 0.122483148462895 0.044060299727306
4 0.294606054550604 -0.134670520322583 -0.221284651009728 0.051924651954838 0.083832594205763
5 -0.080411955660151 0.344066380891839 -0.013194974540562 -0.076580036964373 0.069746584585262
6 0.417878758302961 -0.053866287078008 -0.047853513959148 0.147387834731991 0.049425754886039
7 -0.031896361109064 0.511152287484113 0.023920482965247 0.241210979647105 0.093150289631665
8 -0.692475268165766 0.009798732752696 0.440101126877148 0.044694206923499 -0.129705843853918
9 -0.032423772881596 -0.617976536726919 0.024656614230765 0.313460657694627 0.043304671648037
10 2.752238179907292 -0.082250910904019 0.842077382787714 0.063089070098881 0.012931112665749
11 -0.079177928469529 2.737268745003428 -0.186455982765085 0.682185709161523 -0.023598543963103
12 0.849966765457900 -0.187980800131426 2.944178413093526 0.039092755358009 -0.942728633293321
13 0.060335460086161 0.681604300581036 0.035963681307894 2.546048457121769 -0.053752842950276
14 0.003967203893690 -0.018288072994561 -0.938574163012948 -0.057864901075494 3.305799660955898
15 0.081655975666527 0.354890548226662 -0.011581626813637 -0.667681249116269 -0.133977590493561
16 -0.035370298800936 0.032625186162046 0.396727664784202 -0.009008306020331 0.541120092532293
17 0.144981008706371 -0.304052826649698 0.173093810641395 -0.505227648947605 -0.084648483170447
15 16 17
0 0.024669968257790 0.024279132915950 0.002092758357847
1 -0.014182978130967 0.008755592158728 0.024297911795974
2 -0.131701871612088 -0.039199198846016 -0.003418795838362
3 0.070572195082323 -0.064468140120977 -0.087133712449223
4 -0.184869945648626 0.212058010580384 -0.053848377299018
5 0.153709433479665 -0.064041392379220 -0.043154903574502
6 -0.245074873673932 0.307275713362106 -0.011496589593686
7 0.047694047487117 -0.007584231885846 -0.190956846471276
8 -0.085992247698490 0.230125661870138 -0.094683337840945
9 -0.227957735827746 -0.088313977146389 -0.027536325506014
10 0.082053573240169 -0.029460052503625 0.151580128064050
11 0.354004004495397 0.029050158738360 -0.307194371673827
12 -0.009228769689452 0.392701373498275 0.171492614870968
13 -0.669191644821916 -0.006741827703258 -0.503377388462139
14 -0.133000566323298 0.535113189958008 -0.083271339666420
15 2.977588897841568 -0.006424577654893 -0.487519004893470
16 -0.006160131195456 2.959504309030080 0.168976378197183
17 -0.490780981345690 0.164234059760091 2.972929881664408
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000050479140
Norm of residual vector 0 after precondition 0.0000050479140
1 0.4165298235 -4.60e-08 5.05e-06 N
Norm of residual vector af preconditioning 0.0000014993728
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0000243759608
Norm of residual vector 1 after precondition 0.0000243759608
2 0.6920294875 -1.48e-07 2.44e-05 N
Norm of residual vector af preconditioning 0.0000079131356
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=10 L=20 resetting norm
SigmaSS, D(norm sigma)= 0.9559539585
FSD , D(norm sigma)= 0.0005437304
WamefSD, D(norm sigma)= -0.0231166354
WmnieSD, D(norm sigma)= 0.1174438776
WmaijDS, D(norm sigma)= 0.0282114465
WabejDS, D(norm sigma)= -0.0015694187
WnmjeDS, D(norm sigma)= 0.0006172208
WbmfeDS, D(norm sigma)= -0.0021442322
FDD_Fbe, D(norm sigma)= 1.3936117314
FDD_Fmj, D(norm sigma)= 1.6613040330
WmnijDD, D(norm sigma)= 0.5440188718
WabefDD, D(norm sigma)= 0.3603272384
WmbejDD, D(norm sigma)= -1.4570059299
WmnefDD XAF, D(norm sigma)= 0.0035314064
WmnefDD XLI, D(norm sigma)= 0.0021884077
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.9473261180
FSD , D(norm sigma)= 0.0000260859
WamefSD, D(norm sigma)= 0.0277348055
WmnieSD, D(norm sigma)= 0.0247764774
WmaijDS, D(norm sigma)= 0.0173912707
WabejDS, D(norm sigma)= 0.0021981830
WnmjeDS, D(norm sigma)= -0.0000404659
WbmfeDS, D(norm sigma)= -0.0001821018
FDD_Fbe, D(norm sigma)= 1.5986935847
FDD_Fmj, D(norm sigma)= 1.9557308960
WmnijDD, D(norm sigma)= 0.5806146247
WabefDD, D(norm sigma)= 0.3499999898
WmbejDD, D(norm sigma)= -1.3809640389
WmnefDD XAF, D(norm sigma)= 0.0023127640
WmnefDD XLI, D(norm sigma)= 0.0007263046
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
10 0.066561121138920 -0.029884040540909 -0.266050379225719 0.133170380548795 0.298853374385342
11 -0.020405238907476 -0.050028952034384 0.069268956790224 0.228660846330553 -0.134318874536828
12 0.023445445184605 -0.012224032665684 -0.143110119035771 0.068780974136875 -0.211259124375206
13 0.000890889300211 -0.020428551233535 -0.002357778048953 0.120423924907654 0.048445290239085
14 -0.001855443079141 -0.011573072266162 0.024124305408877 0.043193794699371 0.091304709366016
15 0.024166388774603 -0.018791073482155 -0.133223688402832 0.071100091469746 -0.174324984278717
16 0.016207737272755 0.013177708548902 -0.043319958413162 -0.068453717292853 0.214442492565139
17 -0.003429703927973 0.018814207157692 0.003661999472054 -0.087218293010800 -0.052756650613242
18 0.010596449221839 0.007973684138847 -0.049758600633628 -0.034400009857530 0.001131478327577
19 0.006896283649294 -0.030138643932936 -0.053103467621390 0.152103634896119 -0.162047786391653
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
10 -0.076086009045097 0.406433231380203 -0.034189523954111 -0.688172999365992 -0.029444305174363
11 0.342540802742207 -0.048237102531198 0.511009119972172 0.009527893746790 -0.622298254716727
12 -0.011889839340770 -0.046869326937083 0.023102811910474 0.443753171926725 0.019928885228135
13 -0.077044364186847 0.151091332182833 0.242497803771822 0.046468211455654 0.312925305535801
14 0.069687801124170 0.050885834027765 0.086999857040152 -0.129254036390923 0.046673444813287
15 0.156512021549910 -0.245867167222009 0.046359951373773 -0.078899255827528 -0.229199757767774
16 -0.060289438922038 0.301484342079439 -0.010037944329370 0.228559723376412 -0.082374366697754
17 -0.043638803029393 -0.001866849958413 -0.191617051610499 -0.092893388706851 -0.029108868347103
18 -0.011715687371429 0.012535507062651 0.111273082374497 -0.109038073762033 0.161705856858202
19 0.010554154708170 -0.238342871970601 0.063175403140618 -0.039177211423576 0.113653378606551
10 11 12 13 14
0 0.067750488332481 -0.015364244535841 0.032143870655883 -0.001225046070402 0.002040416515984
1 -0.031817629799098 -0.053224106610485 -0.018665016678874 -0.030503508216205 -0.011717842631545
2 -0.262489281561024 0.063313024200877 -0.149466456843079 -0.001461954668130 0.021239053308190
3 0.135628493922163 0.232288658006198 0.069435530340760 0.122483148462895 0.044060299727306
4 0.294606054550604 -0.134670520322583 -0.221284651009728 0.051924651954838 0.083832594205763
5 -0.080411955660151 0.344066380891839 -0.013194974540562 -0.076580036964373 0.069746584585262
6 0.417878758302961 -0.053866287078008 -0.047853513959148 0.147387834731991 0.049425754886039
7 -0.031896361109064 0.511152287484113 0.023920482965247 0.241210979647105 0.093150289631665
8 -0.692475268165766 0.009798732752696 0.440101126877148 0.044694206923499 -0.129705843853918
9 -0.032423772881596 -0.617976536726919 0.024656614230765 0.313460657694627 0.043304671648037
10 2.752238179907292 -0.082250910904019 0.842077382787714 0.063089070098881 0.012931112665749
11 -0.079177928469529 2.737268745003428 -0.186455982765085 0.682185709161523 -0.023598543963103
12 0.849966765457900 -0.187980800131426 2.944178413093526 0.039092755358009 -0.942728633293321
13 0.060335460086161 0.681604300581036 0.035963681307894 2.546048457121769 -0.053752842950276
14 0.003967203893690 -0.018288072994561 -0.938574163012948 -0.057864901075494 3.305799660955898
15 0.081655975666527 0.354890548226662 -0.011581626813637 -0.667681249116269 -0.133977590493561
16 -0.035370298800936 0.032625186162046 0.396727664784202 -0.009008306020331 0.541120092532293
17 0.144981008706371 -0.304052826649698 0.173093810641395 -0.505227648947605 -0.084648483170447
18 0.169391911844084 -0.035266064851156 -0.120305670335670 0.017143542205555 0.567158232741105
19 0.021836561817228 0.105499077986857 -0.000221249947568 0.324123383625468 0.068668449816969
15 16 17 18 19
0 0.024669968257790 0.024279132915950 0.002092758357847 0.006413897552328 0.010889086930134
1 -0.014182978130967 0.008755592158728 0.024297911795974 0.013823550493692 -0.039085312685093
2 -0.131701871612088 -0.039199198846016 -0.003418795838362 -0.047584849479583 -0.054545681245377
3 0.070572195082323 -0.064468140120977 -0.087133712449223 -0.033396849995528 0.148975949032246
4 -0.184869945648626 0.212058010580384 -0.053848377299018 0.011902189279782 -0.171869772081303
5 0.153709433479665 -0.064041392379220 -0.043154903574502 -0.009802427343512 0.010942113283719
6 -0.245074873673932 0.307275713362106 -0.011496589593686 0.009419838482009 -0.239759781523282
7 0.047694047487117 -0.007584231885846 -0.190956846471276 0.105788791872882 0.063201304024406
8 -0.085992247698490 0.230125661870138 -0.094683337840945 -0.107718286011717 -0.046434685304621
9 -0.227957735827746 -0.088313977146389 -0.027536325506014 0.165384143554131 0.116474005019925
10 0.082053573240169 -0.029460052503625 0.151580128064050 0.164279482550709 0.020314408993478
11 0.354004004495397 0.029050158738360 -0.307194371673827 -0.033412103791457 0.105839403340798
12 -0.009228769689452 0.392701373498275 0.171492614870968 -0.115368696490995 0.003712113031937
13 -0.669191644821916 -0.006741827703258 -0.503377388462139 0.016133873082438 0.321400918107973
14 -0.133000566323298 0.535113189958008 -0.083271339666420 0.570340154975373 0.072125819352205
15 2.977588897841568 -0.006424577654893 -0.487519004893470 0.019331523031760 -0.329023619461728
16 -0.006160131195456 2.959504309030080 0.168976378197183 -0.414446933893654 -0.118359469525670
17 -0.490780981345690 0.164234059760091 2.972929881664408 -0.055818722156244 -0.832277629018698
18 0.019028410994482 -0.413625207421720 -0.060655462126847 2.848258220571267 0.159387558921769
19 -0.328389315458995 -0.118223182835426 -0.829206584178872 0.160471164040494 3.074832816619728
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000012035819
Norm of residual vector 0 after precondition 0.0000012035819
1 0.4165298327 9.18e-09 1.20e-06 N
Norm of residual vector af preconditioning 0.0000003352364
Norm of final new C in schmidt_add(): 1.000000000000002
Norm of residual vector 1 before precondition 0.0000068081062
Norm of residual vector 1 after precondition 0.0000068081062
2 0.6920295605 7.30e-08 6.81e-06 N
Norm of residual vector af preconditioning 0.0000022984442
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=11 L=22 resetting norm
SigmaSS, D(norm sigma)= 1.0277533454
FSD , D(norm sigma)= 0.0003678803
WamefSD, D(norm sigma)= -0.0103325558
WmnieSD, D(norm sigma)= 0.1070565587
WmaijDS, D(norm sigma)= 0.0135889144
WabejDS, D(norm sigma)= -0.0002520384
WnmjeDS, D(norm sigma)= -0.0001097817
WbmfeDS, D(norm sigma)= -0.0006234550
FDD_Fbe, D(norm sigma)= 1.3835588371
FDD_Fmj, D(norm sigma)= 1.8498387498
WmnijDD, D(norm sigma)= 0.5903781585
WabefDD, D(norm sigma)= 0.3762962498
WmbejDD, D(norm sigma)= -1.4686952126
WmnefDD XAF, D(norm sigma)= 0.0027560836
WmnefDD XLI, D(norm sigma)= 0.0020703362
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.9684585089
FSD , D(norm sigma)= 0.0000937094
WamefSD, D(norm sigma)= 0.0144891033
WmnieSD, D(norm sigma)= 0.0433526212
WmaijDS, D(norm sigma)= 0.0214718175
WabejDS, D(norm sigma)= 0.0082771077
WnmjeDS, D(norm sigma)= -0.0000287189
WbmfeDS, D(norm sigma)= -0.0001585355
FDD_Fbe, D(norm sigma)= 1.4144056029
FDD_Fmj, D(norm sigma)= 2.1711331516
WmnijDD, D(norm sigma)= 0.6013817777
WabefDD, D(norm sigma)= 0.3242721817
WmbejDD, D(norm sigma)= -1.2093486080
WmnefDD XAF, D(norm sigma)= 0.0009596609
WmnefDD XLI, D(norm sigma)= 0.0005815357
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
10 0.066561121138920 -0.029884040540909 -0.266050379225719 0.133170380548795 0.298853374385342
11 -0.020405238907476 -0.050028952034384 0.069268956790224 0.228660846330553 -0.134318874536828
12 0.023445445184605 -0.012224032665684 -0.143110119035771 0.068780974136875 -0.211259124375206
13 0.000890889300211 -0.020428551233535 -0.002357778048953 0.120423924907654 0.048445290239085
14 -0.001855443079141 -0.011573072266162 0.024124305408877 0.043193794699371 0.091304709366016
15 0.024166388774603 -0.018791073482155 -0.133223688402832 0.071100091469746 -0.174324984278717
16 0.016207737272755 0.013177708548902 -0.043319958413162 -0.068453717292853 0.214442492565139
17 -0.003429703927973 0.018814207157692 0.003661999472054 -0.087218293010800 -0.052756650613242
18 0.010596449221839 0.007973684138847 -0.049758600633628 -0.034400009857530 0.001131478327577
19 0.006896283649294 -0.030138643932936 -0.053103467621390 0.152103634896119 -0.162047786391653
20 -0.014538420590870 0.012668918731880 0.092048197532269 -0.058307874461465 0.129128933862784
21 -0.006728599041561 0.022435813874369 0.045765972136191 -0.098438366061580 0.091234549500065
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
10 -0.076086009045097 0.406433231380203 -0.034189523954111 -0.688172999365992 -0.029444305174363
11 0.342540802742207 -0.048237102531198 0.511009119972172 0.009527893746790 -0.622298254716727
12 -0.011889839340770 -0.046869326937083 0.023102811910474 0.443753171926725 0.019928885228135
13 -0.077044364186847 0.151091332182833 0.242497803771822 0.046468211455654 0.312925305535801
14 0.069687801124170 0.050885834027765 0.086999857040152 -0.129254036390923 0.046673444813287
15 0.156512021549910 -0.245867167222009 0.046359951373773 -0.078899255827528 -0.229199757767774
16 -0.060289438922038 0.301484342079439 -0.010037944329370 0.228559723376412 -0.082374366697754
17 -0.043638803029393 -0.001866849958413 -0.191617051610499 -0.092893388706851 -0.029108868347103
18 -0.011715687371429 0.012535507062651 0.111273082374497 -0.109038073762033 0.161705856858202
19 0.010554154708170 -0.238342871970601 0.063175403140618 -0.039177211423576 0.113653378606551
20 -0.059500311245148 0.024239218683727 0.012514116541215 0.016772152456146 -0.015558515286672
21 -0.124165586397550 0.098873949332688 -0.137534495498987 0.184557102632815 -0.118295653145423
10 11 12 13 14
0 0.067750488332481 -0.015364244535841 0.032143870655883 -0.001225046070402 0.002040416515984
1 -0.031817629799098 -0.053224106610485 -0.018665016678874 -0.030503508216205 -0.011717842631545
2 -0.262489281561024 0.063313024200877 -0.149466456843079 -0.001461954668130 0.021239053308190
3 0.135628493922163 0.232288658006198 0.069435530340760 0.122483148462895 0.044060299727306
4 0.294606054550604 -0.134670520322583 -0.221284651009728 0.051924651954838 0.083832594205763
5 -0.080411955660151 0.344066380891839 -0.013194974540562 -0.076580036964373 0.069746584585262
6 0.417878758302961 -0.053866287078008 -0.047853513959148 0.147387834731991 0.049425754886039
7 -0.031896361109064 0.511152287484113 0.023920482965247 0.241210979647105 0.093150289631665
8 -0.692475268165766 0.009798732752696 0.440101126877148 0.044694206923499 -0.129705843853918
9 -0.032423772881596 -0.617976536726919 0.024656614230765 0.313460657694627 0.043304671648037
10 2.752238179907292 -0.082250910904019 0.842077382787714 0.063089070098881 0.012931112665749
11 -0.079177928469529 2.737268745003428 -0.186455982765085 0.682185709161523 -0.023598543963103
12 0.849966765457900 -0.187980800131426 2.944178413093526 0.039092755358009 -0.942728633293321
13 0.060335460086161 0.681604300581036 0.035963681307894 2.546048457121769 -0.053752842950276
14 0.003967203893690 -0.018288072994561 -0.938574163012948 -0.057864901075494 3.305799660955898
15 0.081655975666527 0.354890548226662 -0.011581626813637 -0.667681249116269 -0.133977590493561
16 -0.035370298800936 0.032625186162046 0.396727664784202 -0.009008306020331 0.541120092532293
17 0.144981008706371 -0.304052826649698 0.173093810641395 -0.505227648947605 -0.084648483170447
18 0.169391911844084 -0.035266064851156 -0.120305670335670 0.017143542205555 0.567158232741105
19 0.021836561817228 0.105499077986857 -0.000221249947568 0.324123383625468 0.068668449816969
20 -0.058247424519869 0.068729854834382 -0.050439422720121 0.100133817947812 -0.239343605027068
21 -0.146817443255530 -0.014858814407579 -0.227711286627903 0.115011772141563 0.203676877919917
15 16 17 18 19
0 0.024669968257790 0.024279132915950 0.002092758357847 0.006413897552328 0.010889086930134
1 -0.014182978130967 0.008755592158728 0.024297911795974 0.013823550493692 -0.039085312685093
2 -0.131701871612088 -0.039199198846016 -0.003418795838362 -0.047584849479583 -0.054545681245377
3 0.070572195082323 -0.064468140120977 -0.087133712449223 -0.033396849995528 0.148975949032246
4 -0.184869945648626 0.212058010580384 -0.053848377299018 0.011902189279782 -0.171869772081303
5 0.153709433479665 -0.064041392379220 -0.043154903574502 -0.009802427343512 0.010942113283719
6 -0.245074873673932 0.307275713362106 -0.011496589593686 0.009419838482009 -0.239759781523282
7 0.047694047487117 -0.007584231885846 -0.190956846471276 0.105788791872882 0.063201304024406
8 -0.085992247698490 0.230125661870138 -0.094683337840945 -0.107718286011717 -0.046434685304621
9 -0.227957735827746 -0.088313977146389 -0.027536325506014 0.165384143554131 0.116474005019925
10 0.082053573240169 -0.029460052503625 0.151580128064050 0.164279482550709 0.020314408993478
11 0.354004004495397 0.029050158738360 -0.307194371673827 -0.033412103791457 0.105839403340798
12 -0.009228769689452 0.392701373498275 0.171492614870968 -0.115368696490995 0.003712113031937
13 -0.669191644821916 -0.006741827703258 -0.503377388462139 0.016133873082438 0.321400918107973
14 -0.133000566323298 0.535113189958008 -0.083271339666420 0.570340154975373 0.072125819352205
15 2.977588897841568 -0.006424577654893 -0.487519004893470 0.019331523031760 -0.329023619461728
16 -0.006160131195456 2.959504309030080 0.168976378197183 -0.414446933893654 -0.118359469525670
17 -0.490780981345690 0.164234059760091 2.972929881664408 -0.055818722156244 -0.832277629018698
18 0.019028410994482 -0.413625207421720 -0.060655462126847 2.848258220571267 0.159387558921769
19 -0.328389315458995 -0.118223182835426 -0.829206584178872 0.160471164040494 3.074832816619728
20 -0.063382898499873 -0.459692513013152 -0.009497558585237 -0.557386514300891 -0.161326015094134
21 -0.348700404994623 0.100287195947217 0.169796904882714 0.066241913937615 1.020462489176682
20 21
0 -0.017700383866598 -0.010130745929757
1 0.011963407731561 0.022936350221461
2 0.093444768257091 0.048266095856459
3 -0.056506274755951 -0.095178816749204
4 0.124330870908289 0.091110844766279
5 -0.060455772982163 -0.127437666888310
6 0.031104772563437 0.104613204476235
7 0.015960050196816 -0.137741468706210
8 0.014385864258557 0.184226009935768
9 -0.017551932084751 -0.116637216404836
10 -0.055079958394922 -0.151109563385052
11 0.070218747904957 -0.012742443186845
12 -0.051151601545528 -0.225875211559189
13 0.100499572454575 0.112485758108894
14 -0.240090550212607 0.205370273593395
15 -0.065742973696420 -0.351317315384315
16 -0.457181486945871 0.100602390125243
17 -0.012706247693745 0.170999159606481
18 -0.560188146781749 0.065404808088996
19 -0.163050231124203 1.018347067489718
20 2.915733347227795 -0.061717757388927
21 -0.062556428695508 3.026334762453454
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000003056611
Norm of residual vector 0 after precondition 0.0000003056611
1 0.4165298322 -4.82e-10 3.06e-07 Y
Norm of residual vector 1 before precondition 0.0000019643617
Norm of residual vector 1 after precondition 0.0000019643617
2 0.6920295642 3.68e-09 1.96e-06 N
Norm of residual vector af preconditioning 0.0000005704135
Norm of final new C in schmidt_add(): 0.999999999999998
Iter=12 L=23 resetting norm
SigmaSS, D(norm sigma)= 0.7833645479
FSD , D(norm sigma)= 0.0001344315
WamefSD, D(norm sigma)= 0.0126778257
WmnieSD, D(norm sigma)= 0.0550786794
WmaijDS, D(norm sigma)= 0.0108009819
WabejDS, D(norm sigma)= 0.0014056606
WnmjeDS, D(norm sigma)= -0.0000558806
WbmfeDS, D(norm sigma)= -0.0001954591
FDD_Fbe, D(norm sigma)= 1.6218817415
FDD_Fmj, D(norm sigma)= 1.9940557235
WmnijDD, D(norm sigma)= 0.6332108114
WabefDD, D(norm sigma)= 0.3959081699
WmbejDD, D(norm sigma)= -1.4655199089
WmnefDD XAF, D(norm sigma)= 0.0034501665
WmnefDD XLI, D(norm sigma)= 0.0029266384
resetting norm
The G Matrix
0 1 2 3 4
0 0.525516559355398 0.000297775675710 -0.501497314468187 -0.018505650516655 -0.004330133202818
1 0.000000000000000 0.781222778098239 0.001828860681143 -0.440214946213105 -0.004658101645390
2 -0.443266927631648 0.000932346999817 2.502322675561293 0.068538716432610 0.247185417389735
3 -0.016927449763070 -0.395109261363339 0.068342893367999 2.683704917704028 -0.016669854135715
4 0.006500960189341 -0.003778672337516 0.266820731812735 -0.019808460122384 2.050179188224619
5 -0.002159220788093 -0.012167873196972 -0.037001569909522 -0.218174209455621 -0.257092458747713
6 0.056112880676744 -0.010180564493921 -0.219190215851723 0.018744633678698 0.771376328944021
7 -0.021554219361378 -0.080463932361155 0.109316636940512 0.376760918761564 0.060792218814191
8 0.011782658231973 0.011982749237886 -0.130847712258680 -0.030772030647226 -0.383388789852402
9 -0.004353491048471 -0.024230802852887 0.002615920018404 0.178753270637134 -0.158011260502589
10 0.066561121138920 -0.029884040540909 -0.266050379225719 0.133170380548795 0.298853374385342
11 -0.020405238907476 -0.050028952034384 0.069268956790224 0.228660846330553 -0.134318874536828
12 0.023445445184605 -0.012224032665684 -0.143110119035771 0.068780974136875 -0.211259124375206
13 0.000890889300211 -0.020428551233535 -0.002357778048953 0.120423924907654 0.048445290239085
14 -0.001855443079141 -0.011573072266162 0.024124305408877 0.043193794699371 0.091304709366016
15 0.024166388774603 -0.018791073482155 -0.133223688402832 0.071100091469746 -0.174324984278717
16 0.016207737272755 0.013177708548902 -0.043319958413162 -0.068453717292853 0.214442492565139
17 -0.003429703927973 0.018814207157692 0.003661999472054 -0.087218293010800 -0.052756650613242
18 0.010596449221839 0.007973684138847 -0.049758600633628 -0.034400009857530 0.001131478327577
19 0.006896283649294 -0.030138643932936 -0.053103467621390 0.152103634896119 -0.162047786391653
20 -0.014538420590870 0.012668918731880 0.092048197532269 -0.058307874461465 0.129128933862784
21 -0.006728599041561 0.022435813874369 0.045765972136191 -0.098438366061580 0.091234549500065
22 0.022542735623255 0.000318715847494 -0.094698189824438 -0.021829200120871 0.049331333392228
5 6 7 8 9
0 0.004005745034316 0.064501601234307 -0.024432545798553 0.021703057821300 -0.000330386202598
1 -0.000869114494962 -0.014719624830390 -0.095321871358697 0.006837921139791 -0.035521832806729
2 -0.038528684646057 -0.227994311721175 0.115596307465369 -0.126297439950545 -0.001828744120189
3 -0.206555634495584 0.017924082541849 0.381166053365514 -0.034050827066332 0.175028292286865
4 -0.257619191014518 0.787730980372218 0.068780442788507 -0.374166175946314 -0.167646392167714
5 2.607617407648021 0.150832057528465 0.613863571449949 -0.052000147681712 -0.313833959868466
6 0.144150817386759 2.812817590515007 0.062843667090776 0.370375527175629 -0.408588397540169
7 0.616020572886530 0.058844291343633 2.466620770851802 -0.124748071105320 0.529928567093422
8 -0.054226910447103 0.383093534356296 -0.119385088435760 2.688042760073369 -0.281700420567433
9 -0.312287609424667 -0.403741670402577 0.528210453627934 -0.280034833156995 2.498256190716613
10 -0.076086009045097 0.406433231380203 -0.034189523954111 -0.688172999365992 -0.029444305174363
11 0.342540802742207 -0.048237102531198 0.511009119972172 0.009527893746790 -0.622298254716727
12 -0.011889839340770 -0.046869326937083 0.023102811910474 0.443753171926725 0.019928885228135
13 -0.077044364186847 0.151091332182833 0.242497803771822 0.046468211455654 0.312925305535801
14 0.069687801124170 0.050885834027765 0.086999857040152 -0.129254036390923 0.046673444813287
15 0.156512021549910 -0.245867167222009 0.046359951373773 -0.078899255827528 -0.229199757767774
16 -0.060289438922038 0.301484342079439 -0.010037944329370 0.228559723376412 -0.082374366697754
17 -0.043638803029393 -0.001866849958413 -0.191617051610499 -0.092893388706851 -0.029108868347103
18 -0.011715687371429 0.012535507062651 0.111273082374497 -0.109038073762033 0.161705856858202
19 0.010554154708170 -0.238342871970601 0.063175403140618 -0.039177211423576 0.113653378606551
20 -0.059500311245148 0.024239218683727 0.012514116541215 0.016772152456146 -0.015558515286672
21 -0.124165586397550 0.098873949332688 -0.137534495498987 0.184557102632815 -0.118295653145423
22 0.068188810461099 0.048159307038475 -0.043332281427250 -0.022903780738474 -0.153469722754886
10 11 12 13 14
0 0.067750488332481 -0.015364244535841 0.032143870655883 -0.001225046070402 0.002040416515984
1 -0.031817629799098 -0.053224106610485 -0.018665016678874 -0.030503508216205 -0.011717842631545
2 -0.262489281561024 0.063313024200877 -0.149466456843079 -0.001461954668130 0.021239053308190
3 0.135628493922163 0.232288658006198 0.069435530340760 0.122483148462895 0.044060299727306
4 0.294606054550604 -0.134670520322583 -0.221284651009728 0.051924651954838 0.083832594205763
5 -0.080411955660151 0.344066380891839 -0.013194974540562 -0.076580036964373 0.069746584585262
6 0.417878758302961 -0.053866287078008 -0.047853513959148 0.147387834731991 0.049425754886039
7 -0.031896361109064 0.511152287484113 0.023920482965247 0.241210979647105 0.093150289631665
8 -0.692475268165766 0.009798732752696 0.440101126877148 0.044694206923499 -0.129705843853918
9 -0.032423772881596 -0.617976536726919 0.024656614230765 0.313460657694627 0.043304671648037
10 2.752238179907292 -0.082250910904019 0.842077382787714 0.063089070098881 0.012931112665749
11 -0.079177928469529 2.737268745003428 -0.186455982765085 0.682185709161523 -0.023598543963103
12 0.849966765457900 -0.187980800131426 2.944178413093526 0.039092755358009 -0.942728633293321
13 0.060335460086161 0.681604300581036 0.035963681307894 2.546048457121769 -0.053752842950276
14 0.003967203893690 -0.018288072994561 -0.938574163012948 -0.057864901075494 3.305799660955898
15 0.081655975666527 0.354890548226662 -0.011581626813637 -0.667681249116269 -0.133977590493561
16 -0.035370298800936 0.032625186162046 0.396727664784202 -0.009008306020331 0.541120092532293
17 0.144981008706371 -0.304052826649698 0.173093810641395 -0.505227648947605 -0.084648483170447
18 0.169391911844084 -0.035266064851156 -0.120305670335670 0.017143542205555 0.567158232741105
19 0.021836561817228 0.105499077986857 -0.000221249947568 0.324123383625468 0.068668449816969
20 -0.058247424519869 0.068729854834382 -0.050439422720121 0.100133817947812 -0.239343605027068
21 -0.146817443255530 -0.014858814407579 -0.227711286627903 0.115011772141563 0.203676877919917
22 0.060648188723545 0.101815713240250 0.026190977537884 0.034446468631288 -0.059043544300630
15 16 17 18 19
0 0.024669968257790 0.024279132915950 0.002092758357847 0.006413897552328 0.010889086930134
1 -0.014182978130967 0.008755592158728 0.024297911795974 0.013823550493692 -0.039085312685093
2 -0.131701871612088 -0.039199198846016 -0.003418795838362 -0.047584849479583 -0.054545681245377
3 0.070572195082323 -0.064468140120977 -0.087133712449223 -0.033396849995528 0.148975949032246
4 -0.184869945648626 0.212058010580384 -0.053848377299018 0.011902189279782 -0.171869772081303
5 0.153709433479665 -0.064041392379220 -0.043154903574502 -0.009802427343512 0.010942113283719
6 -0.245074873673932 0.307275713362106 -0.011496589593686 0.009419838482009 -0.239759781523282
7 0.047694047487117 -0.007584231885846 -0.190956846471276 0.105788791872882 0.063201304024406
8 -0.085992247698490 0.230125661870138 -0.094683337840945 -0.107718286011717 -0.046434685304621
9 -0.227957735827746 -0.088313977146389 -0.027536325506014 0.165384143554131 0.116474005019925
10 0.082053573240169 -0.029460052503625 0.151580128064050 0.164279482550709 0.020314408993478
11 0.354004004495397 0.029050158738360 -0.307194371673827 -0.033412103791457 0.105839403340798
12 -0.009228769689452 0.392701373498275 0.171492614870968 -0.115368696490995 0.003712113031937
13 -0.669191644821916 -0.006741827703258 -0.503377388462139 0.016133873082438 0.321400918107973
14 -0.133000566323298 0.535113189958008 -0.083271339666420 0.570340154975373 0.072125819352205
15 2.977588897841568 -0.006424577654893 -0.487519004893470 0.019331523031760 -0.329023619461728
16 -0.006160131195456 2.959504309030080 0.168976378197183 -0.414446933893654 -0.118359469525670
17 -0.490780981345690 0.164234059760091 2.972929881664408 -0.055818722156244 -0.832277629018698
18 0.019028410994482 -0.413625207421720 -0.060655462126847 2.848258220571267 0.159387558921769
19 -0.328389315458995 -0.118223182835426 -0.829206584178872 0.160471164040494 3.074832816619728
20 -0.063382898499873 -0.459692513013152 -0.009497558585237 -0.557386514300891 -0.161326015094134
21 -0.348700404994623 0.100287195947217 0.169796904882714 0.066241913937615 1.020462489176682
22 -0.048129871162636 -0.178084121993238 0.232683249784402 0.371647420999437 -0.183809907784026
20 21 22
0 -0.017700383866598 -0.010130745929757 0.024360532404214
1 0.011963407731561 0.022936350221461 0.008341013854436
2 0.093444768257091 0.048266095856459 -0.091594408275037
3 -0.056506274755951 -0.095178816749204 -0.023063584793703
4 0.124330870908289 0.091110844766279 0.045457521906436
5 -0.060455772982163 -0.127437666888310 0.067165125549706
6 0.031104772563437 0.104613204476235 0.053173572621276
7 0.015960050196816 -0.137741468706210 -0.041753017451221
8 0.014385864258557 0.184226009935768 -0.029408648977272
9 -0.017551932084751 -0.116637216404836 -0.151382049966717
10 -0.055079958394922 -0.151109563385052 0.058442716242075
11 0.070218747904957 -0.012742443186845 0.103394413972285
12 -0.051151601545528 -0.225875211559189 0.028668920917356
13 0.100499572454575 0.112485758108894 0.033184430264755
14 -0.240090550212607 0.205370273593395 -0.056617374386855
15 -0.065742973696420 -0.351317315384315 -0.051500471295653
16 -0.457181486945871 0.100602390125243 -0.177450779128080
17 -0.012706247693745 0.170999159606481 0.231416891868415
18 -0.560188146781749 0.065404808088996 0.372580914866258
19 -0.163050231124203 1.018347067489718 -0.185265827933582
20 2.915733347227795 -0.061717757388927 0.306407635323516
21 -0.062556428695508 3.026334762453454 0.557642064300843
22 0.307450290107138 0.554572352099374 3.102771404365304
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002785319
Norm of residual vector 0 after precondition 0.0000002785319
1 0.4165298324 1.11e-10 2.79e-07 Y
Norm of residual vector 1 before precondition 0.0000004738495
Norm of residual vector 1 after precondition 0.0000004738495
2 0.6920295614 -2.72e-09 4.74e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 0.9757579 0.0054509 -0.0317006 -0.0000595 -0.0410281 0.0632149 -0.0252327 0.0651041 0.0071918 -0.0982392
2 -0.0010852 0.9786370 0.0308158 -0.0065941 0.0154978 -0.0390673 -0.0599392 -0.0056566 0.0725591 -0.0170435
3 0.2137600 -0.0086891 0.0330620 0.0112507 0.0572402 -0.2045072 0.0716651 -0.2163463 -0.0249666 0.3864721
4 0.0000392 0.2003477 -0.0400211 0.0185468 0.0150809 0.1239745 0.2154486 0.0215901 -0.2845917 0.0831663
5 -0.0452791 0.0207323 -0.3579275 0.0456203 -0.5577109 0.3208433 -0.1275641 0.2394964 0.0557265 -0.1445466
6 -0.0016994 0.0367660 -0.2500598 0.0440479 -0.1082508 0.1213959 0.3797904 -0.1301437 -0.3000381 0.1145654
7 0.0118939 -0.0076584 0.1453941 -0.3254894 0.1825264 -0.3552338 0.1324519 -0.0947464 0.0695444 -0.1082954
8 0.0001548 -0.0122314 0.3746368 0.1871179 0.0487631 0.0856339 -0.4602181 0.1380327 0.2411305 -0.0925589
9 -0.0026546 0.0033644 -0.2429307 0.3644252 -0.1766239 -0.0897395 -0.1692026 -0.1753512 0.1558824 0.2735384
10 -0.0000359 0.0045054 -0.4693780 -0.1905333 0.0258877 -0.2517112 0.1393733 -0.1851456 0.2100986 -0.2489052
11 -0.0006476 0.0009962 -0.1560970 0.4537703 0.1511646 -0.1315076 -0.1294489 -0.3056371 0.0731449 0.2173893
12 0.0000084 0.0015286 -0.4167686 -0.2464406 0.1203067 -0.1715963 -0.1444044 0.1247909 0.2694687 -0.0313542
13 0.0001714 -0.0002857 0.0573106 -0.5083797 -0.1315760 0.2231838 -0.0515299 0.0437764 0.0323257 0.3265657
14 0.0000002 -0.0005276 0.3343411 0.1372343 -0.3142022 0.0957435 0.3430826 -0.2960608 0.0576423 -0.1367065
15 0.0000351 -0.0000758 0.0500403 -0.2645920 -0.1772521 0.0384245 -0.1654445 -0.2001717 -0.0128279 0.4262035
16 0.0000012 -0.0001368 0.1734458 0.0023182 -0.2902828 -0.1071331 0.2350953 -0.1958782 0.3352269 -0.1338446
17 -0.0000087 0.0000246 -0.0005576 0.2324891 0.1920334 -0.0610631 0.2596889 0.3184230 -0.0640275 -0.1344344
18 0.0000003 -0.0000378 0.1079722 0.0292344 -0.3469641 -0.2703650 0.1217853 0.0795306 0.3068313 -0.0052866
19 -0.0000021 0.0000079 -0.0077404 0.1054149 0.1349544 0.0950156 0.3135755 0.3946960 0.2466873 0.1845161
20 -0.0000000 -0.0000098 0.0676586 0.0163343 -0.3040298 -0.4612095 -0.0087347 0.2959016 -0.0777800 0.1151289
21 -0.0000004 0.0000019 0.0143847 0.0546982 0.1000576 0.0266557 0.2405499 0.2823472 0.2267312 0.4073791
22 0.0000000 0.0000028 -0.0386488 -0.0467204 0.2269893 0.3952343 0.0847589 -0.2688806 0.3464856 -0.1200657
23 0.0000000 -0.0000008 0.0130639 -0.0013495 -0.0759444 -0.2012742 -0.1413085 -0.0321709 -0.3962787 -0.1541959
11 12 13 14 15 16 17 18 19 20
1 -0.1176420 -0.0572239 -0.1065489 0.0016387 -0.0581543 -0.0152379 -0.0520935 -0.0011941 0.0134952 0.0363071
2 0.0932087 -0.0853473 -0.0050208 -0.1169974 -0.0434742 -0.0330334 -0.0272163 0.0149599 -0.0376532 -0.0369684
3 0.5167104 0.2476341 0.4422058 -0.0044885 0.2565897 0.0363351 0.2455695 -0.0101560 -0.0564968 -0.1272881
4 -0.4036188 0.3600207 0.0735029 0.5869972 0.2027661 0.1360585 0.1275439 -0.0600161 0.1819138 0.1318582
5 0.2288053 0.1841954 0.1063456 0.0210589 0.0199600 -0.2930264 0.2366618 -0.1916991 0.0065776 0.1994332
6 -0.0247722 0.2355583 -0.2345742 -0.5621293 0.0125858 0.2665028 -0.1401872 -0.1356241 -0.1717364 0.1764327
7 -0.0344181 0.3479403 -0.0605326 -0.0082081 -0.3245303 -0.2201920 0.1459284 -0.1772612 -0.1628773 0.4679199
8 0.1248694 0.3155630 -0.2509597 -0.0942993 0.0678894 0.3762620 0.1604495 -0.1527365 0.0997750 0.2005837
9 -0.0013719 0.1312378 -0.0694944 0.2588684 -0.4042914 0.2190040 -0.1000505 0.3196873 -0.3707337 0.0567354
10 0.2098585 0.0447181 -0.3375353 0.0947114 -0.0718249 0.2191323 0.2416540 0.0822046 0.4276210 -0.1911441
11 -0.1054912 -0.1369895 -0.0329859 -0.0915064 0.1580119 -0.2223167 -0.1155579 -0.2844463 0.4368929 0.3272926
12 -0.1555865 -0.2864713 0.3228266 0.0334712 0.1765889 0.1610950 -0.0281045 -0.2003481 -0.2814189 0.2715400
13 0.1960450 -0.0524741 -0.0328705 0.0192150 0.0368946 0.1857784 -0.2127726 0.1108611 0.2347048 0.2125643
14 0.0390046 -0.4156329 0.1498359 0.0220309 -0.1863750 0.1419515 0.3051090 -0.0978591 0.0304393 0.1643639
15 -0.0866306 -0.2224955 -0.2546448 0.1064311 0.0536060 0.0364809 0.0432669 0.0468730 0.0494439 0.1812402
16 0.1613047 0.0930556 -0.1393092 0.2518928 0.1861611 -0.2488968 -0.4277263 0.0065129 -0.0704474 0.0787798
17 0.2835238 -0.2076242 -0.1466019 0.1200301 0.3439916 0.1501720 0.0435772 0.3923362 -0.0750557 0.4383914
18 -0.3497401 0.0719393 0.1449414 -0.1223939 0.2455483 0.4003943 0.0380190 -0.1134669 -0.0126680 -0.1447761
19 0.1501136 0.0301802 0.2244882 0.0623027 -0.4162837 0.1544456 -0.3407290 -0.2174515 0.2895901 0.0168766
20 -0.0826815 0.1237651 -0.0814263 -0.1565727 0.1414688 -0.2044203 -0.1773812 0.1843640 0.1359109 -0.0336085
21 0.0007279 -0.1177379 -0.4447907 0.0884317 0.0742215 -0.1947610 0.3263223 -0.3141654 -0.2648728 -0.2401800
22 -0.0260300 0.1953565 -0.0451336 -0.0121279 0.3123796 -0.0143115 -0.2181865 -0.0133493 -0.1732505 -0.1142794
23 0.3036822 -0.1348505 -0.1531211 0.2991157 0.0623083 0.2365401 -0.2941790 -0.5339557 -0.1843852 -0.1283389
21 22 23
1 -0.0176286 0.0103046 -0.0148088
2 0.0005326 0.0398124 -0.0168766
3 0.0713124 -0.0185659 0.0626200
4 -0.0038530 -0.1683237 0.0722631
5 -0.0261990 0.1950211 0.0045215
6 0.1492753 -0.1586256 0.0352573
7 -0.1400967 0.2346922 -0.0487542
8 0.1062008 -0.2467823 0.1357294
9 -0.1953715 -0.0117651 -0.0479319
10 -0.0070692 -0.0423728 0.0756888
11 -0.1479274 0.0549165 -0.1685428
12 0.0708037 -0.3445869 0.1701683
13 -0.4078623 -0.1519426 -0.3701310
14 -0.2477815 -0.1837780 0.2393050
15 0.3947273 0.3888617 0.3977977
16 0.3776951 -0.2802172 -0.1450829
17 -0.0149650 0.2504431 -0.0452904
18 -0.0263729 0.4077340 -0.3101454
19 0.1383198 0.1467838 0.2293757
20 -0.3559783 -0.1574599 0.4813068
21 -0.1183985 -0.1388415 -0.1079075
22 -0.3964670 0.2456726 0.3657957
23 -0.1772305 0.1588344 0.0371800
alpha_old
1 2 3 4 5 6 7 8 9 10
1 0.9757579 -0.0054509 0.0316065 0.0000300 0.0456055 -0.0634919 0.0082150 0.0656449 0.0300694 0.1098590
2 -0.0010852 -0.9786370 -0.0304748 0.0065934 -0.0197208 0.0195864 0.0758436 -0.0109914 0.0785809 -0.0241541
3 0.2137600 0.0086891 -0.0317392 -0.0113479 -0.0739575 0.2052792 -0.0154083 -0.2184957 -0.1043792 -0.4469214
4 0.0000392 -0.2003477 0.0386574 -0.0184394 -0.0024891 -0.0638600 -0.2765282 0.0419108 -0.3168390 0.0867867
5 -0.0452791 -0.0207323 0.3610757 -0.0464114 0.5784526 -0.2981841 0.0595949 0.2395747 0.1408919 0.0661863
6 -0.0016994 -0.0367659 0.2492407 -0.0442481 0.1245923 0.0009207 -0.4281113 -0.1050708 -0.3079847 -0.0057712
7 0.0118939 0.0076584 -0.1456156 0.3256411 -0.2049625 0.3731933 -0.0055501 -0.1036332 0.0330088 0.1320456
8 0.0001548 0.0122314 -0.3742990 -0.1866914 -0.0493409 -0.2188940 0.4355441 0.1175109 0.2493036 -0.0020182
9 -0.0026547 -0.0033645 0.2464014 -0.3650359 0.1650528 0.0520154 0.2185715 -0.1918806 0.0202417 -0.2854839
10 -0.0000359 -0.0045055 0.4706886 0.1898281 -0.0471438 0.2775286 -0.0517984 -0.1908508 0.3443744 0.0853738
11 -0.0006476 -0.0009962 0.1566871 -0.4539279 -0.1640090 0.0759519 0.1642861 -0.3174774 -0.0675663 -0.1737206
12 0.0000084 -0.0015285 0.4160058 0.2460143 -0.1346902 0.1292250 0.2306557 0.1041436 0.1968526 0.0105134
13 0.0001714 0.0002858 -0.0588890 0.5085227 0.1493010 -0.2138433 -0.0116642 0.0464820 -0.0057218 -0.3875922
14 0.0000002 0.0005276 -0.3331475 -0.1369892 0.3346641 0.0478611 -0.3416214 -0.2851435 0.1511664 0.0684391
15 0.0000351 0.0000757 -0.0483564 0.2644107 0.1743493 -0.0793888 0.1507053 -0.2066102 -0.1669475 -0.3856783
16 0.0000012 0.0001367 -0.1711433 -0.0023975 0.2932823 0.2185269 -0.1400733 -0.2038360 0.4123543 -0.0391026
17 -0.0000087 -0.0000246 -0.0004686 -0.2323218 -0.1937234 0.1134607 -0.2576916 0.3340899 0.1380389 -0.0012799
18 0.0000003 0.0000378 -0.1045056 -0.0295205 0.3399998 0.3645044 0.0670379 0.0554591 0.1365318 0.0648806
19 -0.0000020 -0.0000077 0.0026917 -0.1048589 -0.1057196 0.0411111 -0.2764532 0.3968716 0.2412837 -0.2979158
20 -0.0000000 0.0000096 -0.0602795 -0.0170774 0.2638001 0.4566309 0.1910214 0.2798130 -0.2189150 -0.0076355
21 -0.0000004 -0.0000018 -0.0180854 -0.0542723 -0.0800602 0.0803533 -0.1883877 0.2802481 0.1390833 -0.4908344
22 0.0000000 -0.0000026 0.0303979 0.0475706 -0.1787925 -0.3264935 -0.1782911 -0.2673408 0.3967358 0.0037057
11 12 13 14 15 16 17 18 19 20
1 -0.1456346 -0.0422584 -0.0551984 -0.0568924 0.0122964 0.0316568 -0.0428182 0.0181569 -0.0349030 -0.0192434
2 0.0420107 0.0862265 -0.1262579 -0.0204717 0.0435828 0.0495117 -0.0186042 -0.0440490 0.0341456 -0.0026231
3 0.6320910 0.1731743 0.2222634 0.2457468 -0.0774821 -0.1187710 0.2108238 -0.0717815 0.1213775 0.0733019
4 -0.1891115 -0.3440945 0.6260023 0.0838535 -0.2345875 -0.2238200 0.0841610 0.2046353 -0.1166522 0.0092624
5 0.3153232 -0.0247563 0.0437750 -0.0118667 -0.1734048 0.2057730 0.3139265 0.0565436 -0.2059834 -0.0580272
6 0.1299105 -0.2658025 -0.3634569 0.1885882 0.5057481 -0.0284942 -0.0463960 -0.0943673 -0.2296873 0.1973088
7 0.1601119 -0.2870154 0.0506108 -0.3076790 0.0363246 0.2259605 0.2445860 -0.0858331 -0.4891236 -0.1792699
8 0.1469754 -0.3725930 -0.1028491 0.1105176 0.1908225 -0.3299163 0.1548512 0.1624634 -0.2131854 0.1413821
9 -0.0544606 -0.1818798 0.1757122 -0.4318867 0.0611966 -0.2247587 -0.2318796 -0.4349955 -0.0617700 -0.2025027
10 0.0418229 -0.2193171 -0.2231348 -0.1308120 -0.1379716 -0.3835847 0.0913813 0.3621439 0.2612136 -0.0365365
11 -0.1712706 0.0620006 -0.0586367 0.1769951 -0.0048286 0.2987192 0.0290450 0.5214886 -0.2968683 -0.1606236
12 -0.2020873 0.3640245 0.2416590 0.2118987 0.1650909 -0.0230128 0.0784061 -0.1749772 -0.3460397 0.1576039
13 0.0372161 0.0258746 -0.0320926 0.0387462 0.0563740 -0.1407100 -0.2736747 0.2177612 -0.1619756 -0.3993401
14 -0.1321746 0.4038455 -0.0490388 -0.1918532 0.0258181 -0.2032367 0.2844738 0.0538877 -0.1579349 -0.2238462
15 -0.3317290 -0.0360104 -0.1226011 0.0068886 -0.1258233 -0.1111228 -0.0164855 0.0537773 -0.1698953 0.2939080
16 0.0237147 -0.1718660 0.0727992 0.0974851 -0.2714257 0.2625778 -0.3750189 -0.0204663 -0.1214139 0.4323371
17 0.0406646 0.0988307 -0.2025613 0.2387259 -0.3474255 -0.3860805 -0.2179313 -0.1417282 -0.3863223 -0.1307617
18 -0.2081403 -0.0323096 0.2481265 0.3595336 0.4290088 -0.1748457 0.1076078 -0.0036351 0.1351580 -0.0570040
19 0.0928075 0.1012460 0.2391302 -0.3486189 0.3571561 0.1107159 -0.1907617 0.3571654 -0.0204405 0.1404623
20 0.0393855 -0.1250419 -0.1114962 0.1563084 -0.0603627 0.1812486 -0.2231360 0.0690656 0.0858306 -0.3604609
21 -0.3438953 -0.2397843 -0.1837397 0.0378694 -0.1183429 0.1827251 0.4889027 -0.2059039 0.1702834 -0.0248609
22 -0.0206485 -0.2087915 0.1426049 0.3534861 0.1412862 0.2033323 -0.1080003 -0.1828467 0.1019752 -0.3914759
21 22
1 0.0068701 0.0152561
2 0.0377774 0.0175384
3 -0.0046069 -0.0641944
4 -0.1598433 -0.0750366
5 0.1876860 -0.0017567
6 -0.1460012 -0.0359929
7 0.2081978 0.0530901
8 -0.2248358 -0.1394892
9 -0.0368119 0.0482904
10 -0.0224402 -0.0795505
11 0.0288862 0.1710559
12 -0.3457921 -0.1715680
13 -0.2090795 0.3706676
14 -0.2159627 -0.2397667
15 0.4659766 -0.3985961
16 -0.2241472 0.1397306
17 0.2830536 0.0423428
18 0.3765706 0.3188208
19 0.1498236 -0.2242386
20 -0.1910594 -0.4833754
21 -0.1926350 0.1130959
22 0.1566377 -0.3540154
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 0.9757579 0.0054509 -0.0317006 -0.0000595 -0.0410281 0.0632149 -0.0252327 0.0651041 0.0071918 -0.0982392
2 -0.0010852 0.9786370 0.0308158 -0.0065941 0.0154978 -0.0390673 -0.0599392 -0.0056566 0.0725591 -0.0170435
3 0.2137600 -0.0086891 0.0330620 0.0112507 0.0572402 -0.2045072 0.0716651 -0.2163463 -0.0249666 0.3864721
4 0.0000392 0.2003477 -0.0400211 0.0185468 0.0150809 0.1239745 0.2154486 0.0215901 -0.2845917 0.0831663
5 -0.0452791 0.0207323 -0.3579275 0.0456203 -0.5577109 0.3208433 -0.1275641 0.2394964 0.0557265 -0.1445466
6 -0.0016994 0.0367660 -0.2500598 0.0440479 -0.1082508 0.1213959 0.3797904 -0.1301437 -0.3000381 0.1145654
7 0.0118939 -0.0076584 0.1453941 -0.3254894 0.1825264 -0.3552338 0.1324519 -0.0947464 0.0695444 -0.1082954
8 0.0001548 -0.0122314 0.3746368 0.1871179 0.0487631 0.0856339 -0.4602181 0.1380327 0.2411305 -0.0925589
9 -0.0026546 0.0033644 -0.2429307 0.3644252 -0.1766239 -0.0897395 -0.1692026 -0.1753512 0.1558824 0.2735384
10 -0.0000359 0.0045054 -0.4693780 -0.1905333 0.0258877 -0.2517112 0.1393733 -0.1851456 0.2100986 -0.2489052
11 -0.0006476 0.0009962 -0.1560970 0.4537703 0.1511646 -0.1315076 -0.1294489 -0.3056371 0.0731449 0.2173893
12 0.0000084 0.0015286 -0.4167686 -0.2464406 0.1203067 -0.1715963 -0.1444044 0.1247909 0.2694687 -0.0313542
13 0.0001714 -0.0002857 0.0573106 -0.5083797 -0.1315760 0.2231838 -0.0515299 0.0437764 0.0323257 0.3265657
14 0.0000002 -0.0005276 0.3343411 0.1372343 -0.3142022 0.0957435 0.3430826 -0.2960608 0.0576423 -0.1367065
15 0.0000351 -0.0000758 0.0500403 -0.2645920 -0.1772521 0.0384245 -0.1654445 -0.2001717 -0.0128279 0.4262035
16 0.0000012 -0.0001368 0.1734458 0.0023182 -0.2902828 -0.1071331 0.2350953 -0.1958782 0.3352269 -0.1338446
17 -0.0000087 0.0000246 -0.0005576 0.2324891 0.1920334 -0.0610631 0.2596889 0.3184230 -0.0640275 -0.1344344
18 0.0000003 -0.0000378 0.1079722 0.0292344 -0.3469641 -0.2703650 0.1217853 0.0795306 0.3068313 -0.0052866
19 -0.0000021 0.0000079 -0.0077404 0.1054149 0.1349544 0.0950156 0.3135755 0.3946960 0.2466873 0.1845161
20 -0.0000000 -0.0000098 0.0676586 0.0163343 -0.3040298 -0.4612095 -0.0087347 0.2959016 -0.0777800 0.1151289
21 -0.0000004 0.0000019 0.0143847 0.0546982 0.1000576 0.0266557 0.2405499 0.2823472 0.2267312 0.4073791
22 0.0000000 0.0000028 -0.0386488 -0.0467204 0.2269893 0.3952343 0.0847589 -0.2688806 0.3464856 -0.1200657
23 0.0000000 -0.0000008 0.0130639 -0.0013495 -0.0759444 -0.2012742 -0.1413085 -0.0321709 -0.3962787 -0.1541959
11 12 13 14 15 16 17 18 19 20
1 -0.1176420 -0.0572239 -0.1065489 0.0016387 -0.0581543 -0.0152379 -0.0520935 -0.0011941 0.0134952 0.0363071
2 0.0932087 -0.0853473 -0.0050208 -0.1169974 -0.0434742 -0.0330334 -0.0272163 0.0149599 -0.0376532 -0.0369684
3 0.5167104 0.2476341 0.4422058 -0.0044885 0.2565897 0.0363351 0.2455695 -0.0101560 -0.0564968 -0.1272881
4 -0.4036188 0.3600207 0.0735029 0.5869972 0.2027661 0.1360585 0.1275439 -0.0600161 0.1819138 0.1318582
5 0.2288053 0.1841954 0.1063456 0.0210589 0.0199600 -0.2930264 0.2366618 -0.1916991 0.0065776 0.1994332
6 -0.0247722 0.2355583 -0.2345742 -0.5621293 0.0125858 0.2665028 -0.1401872 -0.1356241 -0.1717364 0.1764327
7 -0.0344181 0.3479403 -0.0605326 -0.0082081 -0.3245303 -0.2201920 0.1459284 -0.1772612 -0.1628773 0.4679199
8 0.1248694 0.3155630 -0.2509597 -0.0942993 0.0678894 0.3762620 0.1604495 -0.1527365 0.0997750 0.2005837
9 -0.0013719 0.1312378 -0.0694944 0.2588684 -0.4042914 0.2190040 -0.1000505 0.3196873 -0.3707337 0.0567354
10 0.2098585 0.0447181 -0.3375353 0.0947114 -0.0718249 0.2191323 0.2416540 0.0822046 0.4276210 -0.1911441
11 -0.1054912 -0.1369895 -0.0329859 -0.0915064 0.1580119 -0.2223167 -0.1155579 -0.2844463 0.4368929 0.3272926
12 -0.1555865 -0.2864713 0.3228266 0.0334712 0.1765889 0.1610950 -0.0281045 -0.2003481 -0.2814189 0.2715400
13 0.1960450 -0.0524741 -0.0328705 0.0192150 0.0368946 0.1857784 -0.2127726 0.1108611 0.2347048 0.2125643
14 0.0390046 -0.4156329 0.1498359 0.0220309 -0.1863750 0.1419515 0.3051090 -0.0978591 0.0304393 0.1643639
15 -0.0866306 -0.2224955 -0.2546448 0.1064311 0.0536060 0.0364809 0.0432669 0.0468730 0.0494439 0.1812402
16 0.1613047 0.0930556 -0.1393092 0.2518928 0.1861611 -0.2488968 -0.4277263 0.0065129 -0.0704474 0.0787798
17 0.2835238 -0.2076242 -0.1466019 0.1200301 0.3439916 0.1501720 0.0435772 0.3923362 -0.0750557 0.4383914
18 -0.3497401 0.0719393 0.1449414 -0.1223939 0.2455483 0.4003943 0.0380190 -0.1134669 -0.0126680 -0.1447761
19 0.1501136 0.0301802 0.2244882 0.0623027 -0.4162837 0.1544456 -0.3407290 -0.2174515 0.2895901 0.0168766
20 -0.0826815 0.1237651 -0.0814263 -0.1565727 0.1414688 -0.2044203 -0.1773812 0.1843640 0.1359109 -0.0336085
21 0.0007279 -0.1177379 -0.4447907 0.0884317 0.0742215 -0.1947610 0.3263223 -0.3141654 -0.2648728 -0.2401800
22 -0.0260300 0.1953565 -0.0451336 -0.0121279 0.3123796 -0.0143115 -0.2181865 -0.0133493 -0.1732505 -0.1142794
23 0.3036822 -0.1348505 -0.1531211 0.2991157 0.0623083 0.2365401 -0.2941790 -0.5339557 -0.1843852 -0.1283389
21 22 23
1 -0.0176286 0.0103046 -0.0148088
2 0.0005326 0.0398124 -0.0168766
3 0.0713124 -0.0185659 0.0626200
4 -0.0038530 -0.1683237 0.0722631
5 -0.0261990 0.1950211 0.0045215
6 0.1492753 -0.1586256 0.0352573
7 -0.1400967 0.2346922 -0.0487542
8 0.1062008 -0.2467823 0.1357294
9 -0.1953715 -0.0117651 -0.0479319
10 -0.0070692 -0.0423728 0.0756888
11 -0.1479274 0.0549165 -0.1685428
12 0.0708037 -0.3445869 0.1701683
13 -0.4078623 -0.1519426 -0.3701310
14 -0.2477815 -0.1837780 0.2393050
15 0.3947273 0.3888617 0.3977977
16 0.3776951 -0.2802172 -0.1450829
17 -0.0149650 0.2504431 -0.0452904
18 -0.0263729 0.4077340 -0.3101454
19 0.1383198 0.1467838 0.2293757
20 -0.3559783 -0.1574599 0.4813068
21 -0.1183985 -0.1388415 -0.1079075
22 -0.3964670 0.2456726 0.3657957
23 -0.1772305 0.1588344 0.0371800
Procedure converged for 2 root(s).
EOM CCSD R0 for root 0 = 0.00810728432
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 0 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 122 DPD File2: RIA 0 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) 0.000194949565462 -0.000058172298292 0.000044611132379 0.000018711922247 0.000132944609840 -0.000030382703160 -0.000082668239578 0.000042013997033
1 ( 1) 0.027308165383109 -0.008766552995212 0.002828644097003 0.003806522852993 0.004539467395158 0.003736607887631 -0.000151101202902 -0.001496785165861
2 ( 2) 0.685666453932536 -0.054904021738440 0.000488012642836 0.015417243042070 0.021114935578788 0.007595217156190 0.001939828503745 -0.000482449915724
File 122 DPD File2: RIA 0 0
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 122 DPD File2: RIA 0 0
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) 0.020705507949091 -0.003186735836782 -0.002437359358735
File 122 DPD File2: RIA 0 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) -0.031349635607465 -0.015566495029904 0.011853439766538 -0.001034973193551 0.001621573166198 -0.002277950251058
EOM CCSD R0 for root 1 = -0.01288018287
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 0 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 122 DPD File2: RIA 0 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) -0.000131719095143 0.000050000430059 -0.000036900953068 -0.000095359424199 -0.000127087416490 0.000017039347845 -0.000102164210493 0.000128763410076
1 ( 1) -0.009969579931180 0.009819695290217 -0.000434996255948 -0.011200064332867 -0.011888655637522 -0.008019612628628 0.001120564768160 0.000698871587386
2 ( 2) -0.030316682183108 -0.043685116321744 -0.055736862681194 0.003358147179882 -0.011963470542279 0.005835028877331 -0.001209804337201 -0.001687845965186
File 122 DPD File2: RIA 0 1
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 122 DPD File2: RIA 0 1
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) -0.073338572205799 0.011091114582374 -0.000935658031529
File 122 DPD File2: RIA 0 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) -0.681800308827245 -0.039973843629036 0.024919469424138 -0.002678469083435 0.000117676761674 0.000894508487824
Final Energetic Summary for Converged Roots of Irrep A1
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 1 11.334 91417.7 0.4165298324 -75.8146036921
Largest components of excited wave function #1:
2 0 0.6856664539
2 1 -0.0549040217
4 13 -0.0313496356
1 0 0.0273081654
2 4 0.0211149356
2 2 0 0 0.0578469945
2 2 0 2 -0.0498524351
2 2 2 0 -0.0498524351
2 4 0 13 0.0494854490
4 2 13 0 0.0494854490
EOM State 2 18.831 151882.9 0.6920295614 -75.5391039630
Largest components of excited wave function #2:
4 13 -0.6818003088
3 10 -0.0733385722
2 2 -0.0557368627
2 1 -0.0436851163
4 14 -0.0399738436
4 4 13 13 -0.1002494631
4 4 0 0 -0.0368564227
3 4 10 13 0.0317802663
4 3 13 10 0.0317802663
3 3 13 13 -0.0271534222
Symmetry of excited state: A2
Symmetry of right eigenvector: A2
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)= 2.4334675022
SigmaSS, D(norm sigma)= 1.7761701194
SigmaSS, D(norm sigma)= -2.5143571563
SigmaSS, D(norm sigma)= 1.7324541073
SigmaSS, D(norm sigma)= -2.8968243386
SigmaSS, D(norm sigma)= 0.4222060756
SigmaSS, D(norm sigma)= 0.5369399688
SigmaSS, D(norm sigma)= 0.5362387477
SigmaSS, D(norm sigma)= 0.4071724760
SigmaSS, D(norm sigma)= 1.7761701194
SigmaSS, D(norm sigma)= -2.5143571563
SigmaSS, D(norm sigma)= 1.7324541073
SigmaSS, D(norm sigma)= -2.8968243386
SigmaSS, D(norm sigma)= 0.4222060756
SigmaSS, D(norm sigma)= 0.5369399688
SigmaSS, D(norm sigma)= 0.5362387477
SigmaSS, D(norm sigma)= -0.6432281151
SigmaSS, D(norm sigma)= 1.2086883010
SigmaSS, D(norm sigma)= 1.1058972156
SigmaSS, D(norm sigma)= 0.4505622329
SigmaSS, D(norm sigma)= 4.3507196677
SigmaSS, D(norm sigma)= 13.2988011489
SigmaSS, D(norm sigma)= -0.5638383431
SigmaSS, D(norm sigma)= -20.7327065825
SigmaSS, D(norm sigma)= 0.4481464751
SigmaSS, D(norm sigma)= -0.4481464751
SigmaSS, D(norm sigma)= 0.4481464751
Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) 0.000029645375257 0.000203850098276
1 ( 1) 0.003411910883578 -0.002543974487260
2 ( 2) -0.000288898541841 -0.000318122483587
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) -0.695409549743063 -0.102923104344204 0.074129153501767 -0.002030588364853 0.016576269228760 -0.002751679113804
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) -0.003280921919789 -0.001287536092601 -0.000177067561311
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) 0.000000804749979 -0.000175733321569
1 ( 1) -0.005871983779724 0.002252606186818
2 ( 2) 0.000852345276547 -0.000401952323777
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) -0.105353934159558 0.697968806500145 -0.009888166780637 0.001076324379083 -0.039258915048695 -0.003310641468035
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) 0.005992775665716 0.003462745175828 0.000747865109870
resetting norm
Iter=1 L=2 resetting norm
SigmaSS, D(norm sigma)= 0.5011905516
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.1766458173
WabejDS, D(norm sigma)= 0.0225772148
WnmjeDS, D(norm sigma)= 0.0009140924
WbmfeDS, D(norm sigma)= 0.0001680758
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.9493370267
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.1073058478
WabejDS, D(norm sigma)= 0.0237126028
WnmjeDS, D(norm sigma)= 0.0001863662
WbmfeDS, D(norm sigma)= -0.0005808883
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
The G Matrix
0 1
0 0.501190551554073 -0.001351240159581
1 0.000000000000000 0.949336065023757
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.4908200495235
Norm of residual vector 0 after precondition 0.4908200495235
1 0.5011905516 5.01e-01 4.91e-01 N
Norm of residual vector af preconditioning 0.1796257050817
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.5149850301637
Norm of residual vector 1 after precondition 0.5149850301637
2 0.9493360650 9.49e-01 5.15e-01 N
Norm of residual vector af preconditioning 0.1818463862699
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=2 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.0000000000
FSD , D(norm sigma)= 0.0022357914
WamefSD, D(norm sigma)= 0.0939145231
WmnieSD, D(norm sigma)= 0.4129847462
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= 0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= 0.0000000000
FDD_Fbe, D(norm sigma)= 1.4096125599
FDD_Fmj, D(norm sigma)= 1.3159472996
WmnijDD, D(norm sigma)= 0.6447038956
WabefDD, D(norm sigma)= 0.3695641215
WmbejDD, D(norm sigma)= -1.4243572807
WmnefDD XAF, D(norm sigma)= 0.0192160056
WmnefDD XLI, D(norm sigma)= 0.0006744944
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.0000000000
FSD , D(norm sigma)= 0.0019535228
WamefSD, D(norm sigma)= 0.1770104269
WmnieSD, D(norm sigma)= 0.3606072296
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= 0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= 0.0000000000
FDD_Fbe, D(norm sigma)= 2.0413781629
FDD_Fmj, D(norm sigma)= 1.3890770115
WmnijDD, D(norm sigma)= 0.6660664838
WabefDD, D(norm sigma)= 0.5975596540
WmbejDD, D(norm sigma)= -1.8517905315
WmnefDD XAF, D(norm sigma)= 0.0156303568
WmnefDD XLI, D(norm sigma)= 0.0009781398
resetting norm
The G Matrix
0 1 2 3
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0632748606272
Norm of residual vector 0 after precondition 0.0632748606272
1 0.4007386234 -1.00e-01 6.33e-02 N
Norm of residual vector af preconditioning 0.0212309682040
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0894977568413
Norm of residual vector 1 after precondition 0.0894977568413
2 0.8379056897 -1.11e-01 8.95e-02 N
Norm of residual vector af preconditioning 0.0775809750744
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=3 L=6 resetting norm
SigmaSS, D(norm sigma)= 1.0365270811
FSD , D(norm sigma)= 0.0007534854
WamefSD, D(norm sigma)= -0.0945110193
WmnieSD, D(norm sigma)= 0.1219048768
WmaijDS, D(norm sigma)= 0.0352157906
WabejDS, D(norm sigma)= -0.0050472467
WnmjeDS, D(norm sigma)= -0.0002240424
WbmfeDS, D(norm sigma)= 0.0001489005
FDD_Fbe, D(norm sigma)= 1.0680580840
FDD_Fmj, D(norm sigma)= 1.1829285674
WmnijDD, D(norm sigma)= 0.4795895053
WabefDD, D(norm sigma)= 0.3003698752
WmbejDD, D(norm sigma)= -1.3523962465
WmnefDD XAF, D(norm sigma)= 0.0021483402
WmnefDD XLI, D(norm sigma)= 0.0004721125
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.1286211952
FSD , D(norm sigma)= 0.0007741157
WamefSD, D(norm sigma)= -0.0532568189
WmnieSD, D(norm sigma)= 0.1329102985
WmaijDS, D(norm sigma)= 0.0170013707
WabejDS, D(norm sigma)= -0.0003670874
WnmjeDS, D(norm sigma)= 0.0000359649
WbmfeDS, D(norm sigma)= -0.0000964801
FDD_Fbe, D(norm sigma)= 1.5920759944
FDD_Fmj, D(norm sigma)= 1.3017506616
WmnijDD, D(norm sigma)= 0.5494466754
WabefDD, D(norm sigma)= 0.4226814375
WmbejDD, D(norm sigma)= -1.6497991624
WmnefDD XAF, D(norm sigma)= 0.0036432469
WmnefDD XLI, D(norm sigma)= 0.0001862967
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
5
0 -0.049377967046512
1 0.057369126590737
2 -0.257957178292344
3 0.615247065891038
4 -0.233942822916463
5 3.034832305105604
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0180265098071
Norm of residual vector 0 after precondition 0.0180265098071
1 0.3992910152 -1.45e-03 1.80e-02 N
Norm of residual vector af preconditioning 0.0050532187305
Norm of final new C in schmidt_add(): 0.999999999999998
Norm of residual vector 1 before precondition 0.0255607275733
Norm of residual vector 1 after precondition 0.0255607275733
2 0.8350951457 -2.81e-03 2.56e-02 N
Norm of residual vector af preconditioning 0.1090479884330
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=4 L=8 resetting norm
SigmaSS, D(norm sigma)= 0.6319644181
FSD , D(norm sigma)= -0.0000191365
WamefSD, D(norm sigma)= 0.0733546256
WmnieSD, D(norm sigma)= 0.0241472179
WmaijDS, D(norm sigma)= 0.0079421922
WabejDS, D(norm sigma)= -0.0012008795
WnmjeDS, D(norm sigma)= -0.0000357587
WbmfeDS, D(norm sigma)= 0.0000039169
FDD_Fbe, D(norm sigma)= 2.0321982850
FDD_Fmj, D(norm sigma)= 1.6488593837
WmnijDD, D(norm sigma)= 0.6124653617
WabefDD, D(norm sigma)= 0.4745564669
WmbejDD, D(norm sigma)= -1.6697737017
WmnefDD XAF, D(norm sigma)= 0.0020458947
WmnefDD XLI, D(norm sigma)= 0.0012177491
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.1924367236
FSD , D(norm sigma)= 0.0006063992
WamefSD, D(norm sigma)= 0.0313283252
WmnieSD, D(norm sigma)= 0.1129360048
WmaijDS, D(norm sigma)= 0.0260184790
WabejDS, D(norm sigma)= 0.0032226377
WnmjeDS, D(norm sigma)= 0.0000593583
WbmfeDS, D(norm sigma)= -0.0001919282
FDD_Fbe, D(norm sigma)= 1.2440257769
FDD_Fmj, D(norm sigma)= 1.1047201513
WmnijDD, D(norm sigma)= 0.4869884186
WabefDD, D(norm sigma)= 0.3768787330
WmbejDD, D(norm sigma)= -1.3367441200
WmnefDD XAF, D(norm sigma)= 0.0029357951
WmnefDD XLI, D(norm sigma)= 0.0002354431
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
5 6 7
0 -0.049377967046512 0.114440699925381 0.008514005590424
1 0.057369126590737 -0.008729231468579 0.055274062428689
2 -0.257957178292344 0.464210123627465 0.084097009525117
3 0.615247065891038 -0.149029462618858 0.143138319630763
4 -0.233942822916463 -0.723515932695526 0.380131260662702
5 3.034832305105604 -0.021501566757637 -0.552137161440608
6 -0.018503229291468 3.025651261206185 -0.347500781593369
7 -0.556847152569571 -0.342526217998878 2.703220680783664
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0038421545541
Norm of residual vector 0 after precondition 0.0038421545541
1 0.3991960450 -9.50e-05 3.84e-03 N
Norm of residual vector af preconditioning 0.0008607836605
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0136557073174
Norm of residual vector 1 after precondition 0.0136557073174
2 0.8350064340 -8.87e-05 1.37e-02 N
Norm of residual vector af preconditioning 0.1561754404423
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=5 L=10 resetting norm
SigmaSS, D(norm sigma)= 0.6383567981
FSD , D(norm sigma)= 0.0002898935
WamefSD, D(norm sigma)= -0.0321368844
WmnieSD, D(norm sigma)= 0.0492257268
WmaijDS, D(norm sigma)= 0.0092568730
WabejDS, D(norm sigma)= 0.0004735601
WnmjeDS, D(norm sigma)= 0.0000036046
WbmfeDS, D(norm sigma)= -0.0000536094
FDD_Fbe, D(norm sigma)= 2.4687512010
FDD_Fmj, D(norm sigma)= 2.0055130468
WmnijDD, D(norm sigma)= 0.6656887650
WabefDD, D(norm sigma)= 0.5091363248
WmbejDD, D(norm sigma)= -1.6010170892
WmnefDD XAF, D(norm sigma)= 0.0019123999
WmnefDD XLI, D(norm sigma)= 0.0007652428
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.1231808323
FSD , D(norm sigma)= -0.0004469008
WamefSD, D(norm sigma)= 0.0420566762
WmnieSD, D(norm sigma)= -0.0679607694
WmaijDS, D(norm sigma)= 0.0414988406
WabejDS, D(norm sigma)= -0.0048158661
WnmjeDS, D(norm sigma)= -0.0002603657
WbmfeDS, D(norm sigma)= 0.0001756929
FDD_Fbe, D(norm sigma)= 0.9301757071
FDD_Fmj, D(norm sigma)= 1.2578015379
WmnijDD, D(norm sigma)= 0.4542168035
WabefDD, D(norm sigma)= 0.2811149385
WmbejDD, D(norm sigma)= -1.0734594696
WmnefDD XAF, D(norm sigma)= 0.0056426112
WmnefDD XLI, D(norm sigma)= 0.0006185563
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0006787610209
Norm of residual vector 0 after precondition 0.0006787610209
1 0.3991893170 -6.73e-06 6.79e-04 N
Norm of residual vector af preconditioning 0.0001743159259
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0136598224869
Norm of residual vector 1 after precondition 0.0136598224869
2 0.8349096233 -9.68e-05 1.37e-02 N
Norm of residual vector af preconditioning 0.0611539628804
Norm of final new C in schmidt_add(): 0.999999999999998
Iter=6 L=12 resetting norm
SigmaSS, D(norm sigma)= 0.5778383162
FSD , D(norm sigma)= 0.0002611150
WamefSD, D(norm sigma)= 0.0296494110
WmnieSD, D(norm sigma)= 0.0788149290
WmaijDS, D(norm sigma)= 0.0070968039
WabejDS, D(norm sigma)= 0.0002700881
WnmjeDS, D(norm sigma)= -0.0000088801
WbmfeDS, D(norm sigma)= -0.0000041801
FDD_Fbe, D(norm sigma)= 1.9107663646
FDD_Fmj, D(norm sigma)= 1.9795959203
WmnijDD, D(norm sigma)= 0.6936664830
WabefDD, D(norm sigma)= 0.5207948816
WmbejDD, D(norm sigma)= -1.5122044499
WmnefDD XAF, D(norm sigma)= 0.0013961777
WmnefDD XLI, D(norm sigma)= 0.0001218305
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.2258400324
FSD , D(norm sigma)= 0.0004386191
WamefSD, D(norm sigma)= -0.0418241870
WmnieSD, D(norm sigma)= 0.0755491584
WmaijDS, D(norm sigma)= 0.0147478959
WabejDS, D(norm sigma)= 0.0005007987
WnmjeDS, D(norm sigma)= 0.0000054179
WbmfeDS, D(norm sigma)= -0.0001083040
FDD_Fbe, D(norm sigma)= 1.4133659058
FDD_Fmj, D(norm sigma)= 1.2257440955
WmnijDD, D(norm sigma)= 0.5477318124
WabefDD, D(norm sigma)= 0.3610871561
WmbejDD, D(norm sigma)= -1.4144835883
WmnefDD XAF, D(norm sigma)= 0.0022218151
WmnefDD XLI, D(norm sigma)= 0.0003118492
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
10 11
0 -0.044665430456208 -0.006560819745558
1 -0.013366877048664 0.017264383346999
2 -0.197268540876165 -0.012961060963235
3 -0.003356028417915 0.128275986184805
4 0.077462129847756 0.233777678048355
5 0.016435094124235 0.439286565775681
6 -0.130233673444852 -0.465444082022229
7 -0.011699203278505 0.463461946663996
8 -0.951404544332247 0.306212100531718
9 0.015720536594243 0.467046571560754
10 3.252536620954869 0.060344198724304
11 0.059827378101815 2.749050585384236
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0001503631466
Norm of residual vector 0 after precondition 0.0001503631466
1 0.3991896112 2.94e-07 1.50e-04 N
Norm of residual vector af preconditioning 0.0000419403794
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0060643655329
Norm of residual vector 1 after precondition 0.0060643655329
2 0.8348512084 -5.84e-05 6.06e-03 N
Norm of residual vector af preconditioning 0.0062298459097
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=7 L=14 resetting norm
SigmaSS, D(norm sigma)= 0.7643272389
FSD , D(norm sigma)= 0.0002787949
WamefSD, D(norm sigma)= 0.0328724867
WmnieSD, D(norm sigma)= 0.0698940223
WmaijDS, D(norm sigma)= 0.0124589140
WabejDS, D(norm sigma)= 0.0043908901
WnmjeDS, D(norm sigma)= 0.0000017087
WbmfeDS, D(norm sigma)= -0.0000847363
FDD_Fbe, D(norm sigma)= 1.8892372311
FDD_Fmj, D(norm sigma)= 1.7364751287
WmnijDD, D(norm sigma)= 0.6094092957
WabefDD, D(norm sigma)= 0.4559531653
WmbejDD, D(norm sigma)= -1.5267060788
WmnefDD XAF, D(norm sigma)= 0.0016931181
WmnefDD XLI, D(norm sigma)= 0.0006781747
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.1209449288
FSD , D(norm sigma)= 0.0003578182
WamefSD, D(norm sigma)= -0.0098092703
WmnieSD, D(norm sigma)= 0.0785106508
WmaijDS, D(norm sigma)= 0.0074969992
WabejDS, D(norm sigma)= -0.0020918774
WnmjeDS, D(norm sigma)= -0.0000109363
WbmfeDS, D(norm sigma)= -0.0000067592
FDD_Fbe, D(norm sigma)= 1.7810320517
FDD_Fmj, D(norm sigma)= 1.8903870110
WmnijDD, D(norm sigma)= 0.6219680607
WabefDD, D(norm sigma)= 0.3824393379
WmbejDD, D(norm sigma)= -1.4689212024
WmnefDD XAF, D(norm sigma)= 0.0018093343
WmnefDD XLI, D(norm sigma)= 0.0001255849
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
12 0.027548318265190 -0.002305396110183 0.135188145125904 -0.037372338377590 -0.020770081494535
13 -0.010538688549921 -0.005323873510816 -0.061056353175956 0.023954088752514 -0.075120041609293
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
12 -0.014602564169703 0.315105294866380 -0.005442342695009 -0.355586210902211 0.143412145113992
13 0.237420610163314 0.033260419526186 -0.224788215483463 0.175873585860736 0.195848621350040
10 11 12 13
0 -0.044665430456208 -0.006560819745558 0.031169121642236 -0.010076052199648
1 -0.013366877048664 0.017264383346999 -0.002194700104849 -0.010628987868007
2 -0.197268540876165 -0.012961060963235 0.134207448170069 -0.062848536016213
3 -0.003356028417915 0.128275986184805 -0.040634851359337 0.021827027824363
4 0.077462129847756 0.233777678048355 -0.023491751560256 -0.073854644831438
5 0.016435094124235 0.439286565775681 -0.016110763268244 0.237930890564349
6 -0.130233673444852 -0.465444082022229 0.315463127437297 0.031601470886428
7 -0.011699203278505 0.463461946663996 -0.004243127715142 -0.223783588287695
8 -0.951404544332247 0.306212100531718 -0.356016025345075 0.174792630896724
9 0.015720536594243 0.467046571560754 0.140930002264410 0.193353936657272
10 3.252536620954869 0.060344198724304 -1.001387777776139 -0.165291649553876
11 0.059827378101815 2.749050585384236 0.200145346349058 1.107924937694262
12 -1.004192198573778 0.199388293396471 3.103046657749326 0.004916451160095
13 -0.162779088608316 1.107885194898471 0.003633671542966 3.309682238040519
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000362703423
Norm of residual vector 0 after precondition 0.0000362703423
1 0.3991896776 6.64e-08 3.63e-05 N
Norm of residual vector af preconditioning 0.0000090862702
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0023358565908
Norm of residual vector 1 after precondition 0.0023358565908
2 0.8348311438 -2.01e-05 2.34e-03 N
Norm of residual vector af preconditioning 0.0007120791920
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=8 L=16 resetting norm
SigmaSS, D(norm sigma)= 1.1088198008
FSD , D(norm sigma)= 0.0003228829
WamefSD, D(norm sigma)= 0.0102230523
WmnieSD, D(norm sigma)= 0.0889898618
WmaijDS, D(norm sigma)= 0.0136740121
WabejDS, D(norm sigma)= 0.0037661308
WnmjeDS, D(norm sigma)= -0.0000057230
WbmfeDS, D(norm sigma)= -0.0001180966
FDD_Fbe, D(norm sigma)= 1.7532831776
FDD_Fmj, D(norm sigma)= 2.0944075583
WmnijDD, D(norm sigma)= 0.5570699604
WabefDD, D(norm sigma)= 0.3667797972
WmbejDD, D(norm sigma)= -1.4467011444
WmnefDD XAF, D(norm sigma)= 0.0017943513
WmnefDD XLI, D(norm sigma)= 0.0002081172
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3791359062
FSD , D(norm sigma)= 0.0000958773
WamefSD, D(norm sigma)= -0.0182726974
WmnieSD, D(norm sigma)= 0.0268778537
WmaijDS, D(norm sigma)= 0.0042332884
WabejDS, D(norm sigma)= -0.0005190048
WnmjeDS, D(norm sigma)= -0.0000018866
WbmfeDS, D(norm sigma)= -0.0000141598
FDD_Fbe, D(norm sigma)= 2.1148510048
FDD_Fmj, D(norm sigma)= 2.4206339800
WmnijDD, D(norm sigma)= 0.6763241396
WabefDD, D(norm sigma)= 0.3842532651
WmbejDD, D(norm sigma)= -1.4239326563
WmnefDD XAF, D(norm sigma)= 0.0009106295
WmnefDD XLI, D(norm sigma)= 0.0002652994
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
12 0.027548318265190 -0.002305396110183 0.135188145125904 -0.037372338377590 -0.020770081494535
13 -0.010538688549921 -0.005323873510816 -0.061056353175956 0.023954088752514 -0.075120041609293
14 -0.002252573190278 -0.026838882003570 -0.000037830268916 -0.139622717492355 0.100368077536686
15 -0.008705518660160 -0.012353721424735 -0.044576765364651 -0.037979398297395 0.028192063984605
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
12 -0.014602564169703 0.315105294866380 -0.005442342695009 -0.355586210902211 0.143412145113992
13 0.237420610163314 0.033260419526186 -0.224788215483463 0.175873585860736 0.195848621350040
14 -0.078812545020645 0.049893100723654 0.038932156365450 -0.377446470721208 0.012261856243409
15 0.086053910687436 -0.179222589676723 -0.222471844598706 0.227002173406045 -0.261553364023307
10 11 12 13 14
0 -0.044665430456208 -0.006560819745558 0.031169121642236 -0.010076052199648 0.002999721055100
1 -0.013366877048664 0.017264383346999 -0.002194700104849 -0.010628987868007 -0.028525248803029
2 -0.197268540876165 -0.012961060963235 0.134207448170069 -0.062848536016213 0.001404815066232
3 -0.003356028417915 0.128275986184805 -0.040634851359337 0.021827027824363 -0.141314264178902
4 0.077462129847756 0.233777678048355 -0.023491751560256 -0.073854644831438 0.101306649404637
5 0.016435094124235 0.439286565775681 -0.016110763268244 0.237930890564349 -0.078735213188286
6 -0.130233673444852 -0.465444082022229 0.315463127437297 0.031601470886428 0.049300494873524
7 -0.011699203278505 0.463461946663996 -0.004243127715142 -0.223783588287695 0.039763374401646
8 -0.951404544332247 0.306212100531718 -0.356016025345075 0.174792630896724 -0.378258378960493
9 0.015720536594243 0.467046571560754 0.140930002264410 0.193353936657272 0.012334238206741
10 3.252536620954869 0.060344198724304 -1.001387777776139 -0.165291649553876 0.164308354764154
11 0.059827378101815 2.749050585384236 0.200145346349058 1.107924937694262 0.129582746784727
12 -1.004192198573778 0.199388293396471 3.103046657749326 0.004916451160095 1.072666716921723
13 -0.162779088608316 1.107885194898471 0.003633671542966 3.309682238040519 0.206479920254097
14 0.160819240217711 0.128760310871064 1.072866421344149 0.207949857367504 3.425612262932560
15 -0.343319827762345 -0.118010247222497 0.056103847589148 0.826362873245054 -0.169362384823920
15
0 -0.005652574178448
1 -0.014746142660549
2 -0.044009030106175
3 -0.036634898482373
4 0.030107909858623
5 0.088074979132312
6 -0.179284000159592
7 -0.225146823362879
8 0.227916218894276
9 -0.258090167281096
10 -0.343088165433670
11 -0.119768609020608
12 0.056297138767378
13 0.825234223111378
14 -0.169490312388469
15 3.226414231376327
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000073071420
Norm of residual vector 0 after precondition 0.0000073071420
1 0.3991896263 -5.13e-08 7.31e-06 N
Norm of residual vector af preconditioning 0.0000016651945
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0007403319995
Norm of residual vector 1 after precondition 0.0007403319995
2 0.8348275551 -3.59e-06 7.40e-04 N
Norm of residual vector af preconditioning 0.0002028856899
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=9 L=18 resetting norm
SigmaSS, D(norm sigma)= 0.8864200906
FSD , D(norm sigma)= 0.0005616944
WamefSD, D(norm sigma)= 0.0381812264
WmnieSD, D(norm sigma)= 0.1505351665
WmaijDS, D(norm sigma)= 0.0120931248
WabejDS, D(norm sigma)= 0.0042030210
WnmjeDS, D(norm sigma)= 0.0000035271
WbmfeDS, D(norm sigma)= -0.0000723921
FDD_Fbe, D(norm sigma)= 1.8097492148
FDD_Fmj, D(norm sigma)= 2.3590234301
WmnijDD, D(norm sigma)= 0.5988387543
WabefDD, D(norm sigma)= 0.3875614817
WmbejDD, D(norm sigma)= -1.4725377751
WmnefDD XAF, D(norm sigma)= 0.0019245718
WmnefDD XLI, D(norm sigma)= 0.0003182953
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.0321760786
FSD , D(norm sigma)= 0.0003673987
WamefSD, D(norm sigma)= -0.0114603065
WmnieSD, D(norm sigma)= 0.0616576258
WmaijDS, D(norm sigma)= 0.0096325546
WabejDS, D(norm sigma)= -0.0007222060
WnmjeDS, D(norm sigma)= -0.0000287214
WbmfeDS, D(norm sigma)= -0.0000298210
FDD_Fbe, D(norm sigma)= 1.4719032142
FDD_Fmj, D(norm sigma)= 1.8692349160
WmnijDD, D(norm sigma)= 0.6446781497
WabefDD, D(norm sigma)= 0.3513149569
WmbejDD, D(norm sigma)= -1.3252367460
WmnefDD XAF, D(norm sigma)= 0.0014328369
WmnefDD XLI, D(norm sigma)= 0.0000564806
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
12 0.027548318265190 -0.002305396110183 0.135188145125904 -0.037372338377590 -0.020770081494535
13 -0.010538688549921 -0.005323873510816 -0.061056353175956 0.023954088752514 -0.075120041609293
14 -0.002252573190278 -0.026838882003570 -0.000037830268916 -0.139622717492355 0.100368077536686
15 -0.008705518660160 -0.012353721424735 -0.044576765364651 -0.037979398297395 0.028192063984605
16 -0.017290647714557 -0.006739578058893 -0.085817586127504 -0.031169288136885 -0.007092759487527
17 -0.011381566623343 -0.007837453582157 -0.066777185870671 -0.004480390526323 -0.118393996343036
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
12 -0.014602564169703 0.315105294866380 -0.005442342695009 -0.355586210902211 0.143412145113992
13 0.237420610163314 0.033260419526186 -0.224788215483463 0.175873585860736 0.195848621350040
14 -0.078812545020645 0.049893100723654 0.038932156365450 -0.377446470721208 0.012261856243409
15 0.086053910687436 -0.179222589676723 -0.222471844598706 0.227002173406045 -0.261553364023307
16 -0.102444587211528 -0.013352856850727 -0.006017861324157 -0.171051131057902 -0.020814086154900
17 0.085060926984367 0.254190726610194 -0.052519267220099 -0.260984492842411 0.198556883819482
10 11 12 13 14
0 -0.044665430456208 -0.006560819745558 0.031169121642236 -0.010076052199648 0.002999721055100
1 -0.013366877048664 0.017264383346999 -0.002194700104849 -0.010628987868007 -0.028525248803029
2 -0.197268540876165 -0.012961060963235 0.134207448170069 -0.062848536016213 0.001404815066232
3 -0.003356028417915 0.128275986184805 -0.040634851359337 0.021827027824363 -0.141314264178902
4 0.077462129847756 0.233777678048355 -0.023491751560256 -0.073854644831438 0.101306649404637
5 0.016435094124235 0.439286565775681 -0.016110763268244 0.237930890564349 -0.078735213188286
6 -0.130233673444852 -0.465444082022229 0.315463127437297 0.031601470886428 0.049300494873524
7 -0.011699203278505 0.463461946663996 -0.004243127715142 -0.223783588287695 0.039763374401646
8 -0.951404544332247 0.306212100531718 -0.356016025345075 0.174792630896724 -0.378258378960493
9 0.015720536594243 0.467046571560754 0.140930002264410 0.193353936657272 0.012334238206741
10 3.252536620954869 0.060344198724304 -1.001387777776139 -0.165291649553876 0.164308354764154
11 0.059827378101815 2.749050585384236 0.200145346349058 1.107924937694262 0.129582746784727
12 -1.004192198573778 0.199388293396471 3.103046657749326 0.004916451160095 1.072666716921723
13 -0.162779088608316 1.107885194898471 0.003633671542966 3.309682238040519 0.206479920254097
14 0.160819240217711 0.128760310871064 1.072866421344149 0.207949857367504 3.425612262932560
15 -0.343319827762345 -0.118010247222497 0.056103847589148 0.826362873245054 -0.169362384823920
16 0.102206328029209 -0.186256006878141 -0.105511855714906 -0.118371703812944 0.863375343967501
17 0.169714633410343 0.290231609180733 -0.039701191947306 0.499618563856406 0.009160631956007
15 16 17
0 -0.005652574178448 -0.019845516570205 -0.006512329600941
1 -0.014746142660549 -0.006915058636853 -0.008766406076729
2 -0.044009030106175 -0.083477706598733 -0.066401844932734
3 -0.036634898482373 -0.031949053260966 -0.002657401834041
4 0.030107909858623 -0.003868565534005 -0.116571710974519
5 0.088074979132312 -0.101667138924587 0.086665963280846
6 -0.179284000159592 -0.014640676168300 0.251963738434548
7 -0.225146823362879 -0.008218754375800 -0.051620294389891
8 0.227916218894276 -0.172244425223263 -0.262879552467573
9 -0.258090167281096 -0.015909253155956 0.194679890009022
10 -0.343088165433670 0.104649275020659 0.168763340425324
11 -0.119768609020608 -0.186473700291990 0.290675785359183
12 0.056297138767378 -0.102557830858862 -0.039106764362122
13 0.825234223111378 -0.120337141432492 0.500723479450616
14 -0.169490312388469 0.867452247004035 0.010007357164851
15 3.226414231376327 -0.196690795539695 -0.581595123041583
16 -0.195814545082645 3.493568608163971 -0.037894744510191
17 -0.583001497300158 -0.039210777724541 3.058047966220231
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000014313965
Norm of residual vector 0 after precondition 0.0000014313965
1 0.3991896227 -3.59e-09 1.43e-06 N
Norm of residual vector af preconditioning 0.0000003431836
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0001809908666
Norm of residual vector 1 after precondition 0.0001809908666
2 0.8348275217 -3.33e-08 1.81e-04 N
Norm of residual vector af preconditioning 0.0000495118227
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=10 L=20 resetting norm
SigmaSS, D(norm sigma)= 0.9667565982
FSD , D(norm sigma)= 0.0005575021
WamefSD, D(norm sigma)= 0.0233196659
WmnieSD, D(norm sigma)= 0.1423514800
WmaijDS, D(norm sigma)= 0.0185591678
WabejDS, D(norm sigma)= 0.0057759967
WnmjeDS, D(norm sigma)= 0.0000291323
WbmfeDS, D(norm sigma)= -0.0000998166
FDD_Fbe, D(norm sigma)= 1.8265049047
FDD_Fmj, D(norm sigma)= 2.1190726723
WmnijDD, D(norm sigma)= 0.6309103726
WabefDD, D(norm sigma)= 0.3926668196
WmbejDD, D(norm sigma)= -1.3298581710
WmnefDD XAF, D(norm sigma)= 0.0021192410
WmnefDD XLI, D(norm sigma)= 0.0002367633
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.6510485233
FSD , D(norm sigma)= 0.0002231777
WamefSD, D(norm sigma)= 0.0230778353
WmnieSD, D(norm sigma)= 0.0664709581
WmaijDS, D(norm sigma)= 0.0058760026
WabejDS, D(norm sigma)= 0.0000903084
WnmjeDS, D(norm sigma)= -0.0000235451
WbmfeDS, D(norm sigma)= -0.0000021610
FDD_Fbe, D(norm sigma)= 2.1148981849
FDD_Fmj, D(norm sigma)= 1.7785318986
WmnijDD, D(norm sigma)= 0.6131546019
WabefDD, D(norm sigma)= 0.4054033807
WmbejDD, D(norm sigma)= -1.6134152709
WmnefDD XAF, D(norm sigma)= 0.0012113134
WmnefDD XLI, D(norm sigma)= 0.0001002699
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
12 0.027548318265190 -0.002305396110183 0.135188145125904 -0.037372338377590 -0.020770081494535
13 -0.010538688549921 -0.005323873510816 -0.061056353175956 0.023954088752514 -0.075120041609293
14 -0.002252573190278 -0.026838882003570 -0.000037830268916 -0.139622717492355 0.100368077536686
15 -0.008705518660160 -0.012353721424735 -0.044576765364651 -0.037979398297395 0.028192063984605
16 -0.017290647714557 -0.006739578058893 -0.085817586127504 -0.031169288136885 -0.007092759487527
17 -0.011381566623343 -0.007837453582157 -0.066777185870671 -0.004480390526323 -0.118393996343036
18 -0.004783580294801 0.009533964589307 -0.027230631106923 0.048246612826438 -0.052696770468179
19 0.006856156952938 -0.006291093264833 0.022143250289273 -0.014630792825741 -0.061106080015888
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
12 -0.014602564169703 0.315105294866380 -0.005442342695009 -0.355586210902211 0.143412145113992
13 0.237420610163314 0.033260419526186 -0.224788215483463 0.175873585860736 0.195848621350040
14 -0.078812545020645 0.049893100723654 0.038932156365450 -0.377446470721208 0.012261856243409
15 0.086053910687436 -0.179222589676723 -0.222471844598706 0.227002173406045 -0.261553364023307
16 -0.102444587211528 -0.013352856850727 -0.006017861324157 -0.171051131057902 -0.020814086154900
17 0.085060926984367 0.254190726610194 -0.052519267220099 -0.260984492842411 0.198556883819482
18 -0.014896443022249 0.044102816900593 -0.017708688973651 0.044401694997858 0.000500128193024
19 0.101483394516615 0.038433041364023 -0.173107655728801 -0.113232409548561 -0.017890912311753
10 11 12 13 14
0 -0.044665430456208 -0.006560819745558 0.031169121642236 -0.010076052199648 0.002999721055100
1 -0.013366877048664 0.017264383346999 -0.002194700104849 -0.010628987868007 -0.028525248803029
2 -0.197268540876165 -0.012961060963235 0.134207448170069 -0.062848536016213 0.001404815066232
3 -0.003356028417915 0.128275986184805 -0.040634851359337 0.021827027824363 -0.141314264178902
4 0.077462129847756 0.233777678048355 -0.023491751560256 -0.073854644831438 0.101306649404637
5 0.016435094124235 0.439286565775681 -0.016110763268244 0.237930890564349 -0.078735213188286
6 -0.130233673444852 -0.465444082022229 0.315463127437297 0.031601470886428 0.049300494873524
7 -0.011699203278505 0.463461946663996 -0.004243127715142 -0.223783588287695 0.039763374401646
8 -0.951404544332247 0.306212100531718 -0.356016025345075 0.174792630896724 -0.378258378960493
9 0.015720536594243 0.467046571560754 0.140930002264410 0.193353936657272 0.012334238206741
10 3.252536620954869 0.060344198724304 -1.001387777776139 -0.165291649553876 0.164308354764154
11 0.059827378101815 2.749050585384236 0.200145346349058 1.107924937694262 0.129582746784727
12 -1.004192198573778 0.199388293396471 3.103046657749326 0.004916451160095 1.072666716921723
13 -0.162779088608316 1.107885194898471 0.003633671542966 3.309682238040519 0.206479920254097
14 0.160819240217711 0.128760310871064 1.072866421344149 0.207949857367504 3.425612262932560
15 -0.343319827762345 -0.118010247222497 0.056103847589148 0.826362873245054 -0.169362384823920
16 0.102206328029209 -0.186256006878141 -0.105511855714906 -0.118371703812944 0.863375343967501
17 0.169714633410343 0.290231609180733 -0.039701191947306 0.499618563856406 0.009160631956007
18 0.198546565653725 -0.138631507062123 -0.314468358069010 -0.150957295673647 -0.328716323473168
19 0.068277049634693 0.110898695105225 0.019555278868621 0.498262699310138 0.094756988732674
15 16 17 18 19
0 -0.005652574178448 -0.019845516570205 -0.006512329600941 -0.012454085130809 0.009592436442113
1 -0.014746142660549 -0.006915058636853 -0.008766406076729 0.013108592362215 -0.008302967364281
2 -0.044009030106175 -0.083477706598733 -0.066401844932734 -0.026705574246159 0.019516422469209
3 -0.036634898482373 -0.031949053260966 -0.002657401834041 0.048748107507328 -0.011145567731670
4 0.030107909858623 -0.003868565534005 -0.116571710974519 -0.053543851170083 -0.061092163066029
5 0.088074979132312 -0.101667138924587 0.086665963280846 -0.012778273282018 0.103939829317414
6 -0.179284000159592 -0.014640676168300 0.251963738434548 0.043417709145646 0.037806394988533
7 -0.225146823362879 -0.008218754375800 -0.051620294389891 -0.020172341094441 -0.172134788561258
8 0.227916218894276 -0.172244425223263 -0.262879552467573 0.043372780660962 -0.115076853328525
9 -0.258090167281096 -0.015909253155956 0.194679890009022 0.000499697123575 -0.021389744746234
10 -0.343088165433670 0.104649275020659 0.168763340425324 0.201275037643888 0.066681422519180
11 -0.119768609020608 -0.186473700291990 0.290675785359183 -0.140073292994808 0.111278449492693
12 0.056297138767378 -0.102557830858862 -0.039106764362122 -0.312012249390101 0.019732384154101
13 0.825234223111378 -0.120337141432492 0.500723479450616 -0.155149029296283 0.497894946011051
14 -0.169490312388469 0.867452247004035 0.010007357164851 -0.327037213684762 0.094649292270935
15 3.226414231376327 -0.196690795539695 -0.581595123041583 -0.084987833814980 0.574976483661920
16 -0.195814545082645 3.493568608163971 -0.037894744510191 0.945083960194652 0.049513856304211
17 -0.583001497300158 -0.039210777724541 3.058047966220231 0.228606521116148 0.761571748291221
18 -0.084585313616010 0.945421408944009 0.230903875146349 3.476138663254212 -0.182714357814379
19 0.574450456320818 0.049133850145694 0.762324785292722 -0.184487899621861 3.107601200231761
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002863638
Norm of residual vector 0 after precondition 0.0000002863638
1 0.3991896255 2.76e-09 2.86e-07 Y
Norm of residual vector 1 before precondition 0.0000439110440
Norm of residual vector 1 after precondition 0.0000439110440
2 0.8348273250 -1.97e-07 4.39e-05 N
Norm of residual vector af preconditioning 0.0000156068120
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=11 L=21 resetting norm
SigmaSS, D(norm sigma)= 0.4962042037
FSD , D(norm sigma)= 0.0001357179
WamefSD, D(norm sigma)= 0.0182363460
WmnieSD, D(norm sigma)= 0.0609211394
WmaijDS, D(norm sigma)= 0.0070963905
WabejDS, D(norm sigma)= 0.0010972492
WnmjeDS, D(norm sigma)= -0.0000012225
WbmfeDS, D(norm sigma)= -0.0000503466
FDD_Fbe, D(norm sigma)= 2.5830620767
FDD_Fmj, D(norm sigma)= 2.4394483647
WmnijDD, D(norm sigma)= 0.5943061115
WabefDD, D(norm sigma)= 0.4086384971
WmbejDD, D(norm sigma)= -1.6053634373
WmnefDD XAF, D(norm sigma)= 0.0008380018
WmnefDD XLI, D(norm sigma)= 0.0003448778
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
12 0.027548318265190 -0.002305396110183 0.135188145125904 -0.037372338377590 -0.020770081494535
13 -0.010538688549921 -0.005323873510816 -0.061056353175956 0.023954088752514 -0.075120041609293
14 -0.002252573190278 -0.026838882003570 -0.000037830268916 -0.139622717492355 0.100368077536686
15 -0.008705518660160 -0.012353721424735 -0.044576765364651 -0.037979398297395 0.028192063984605
16 -0.017290647714557 -0.006739578058893 -0.085817586127504 -0.031169288136885 -0.007092759487527
17 -0.011381566623343 -0.007837453582157 -0.066777185870671 -0.004480390526323 -0.118393996343036
18 -0.004783580294801 0.009533964589307 -0.027230631106923 0.048246612826438 -0.052696770468179
19 0.006856156952938 -0.006291093264833 0.022143250289273 -0.014630792825741 -0.061106080015888
20 0.005036206412862 0.006789950725211 0.032878439659671 0.019081936996774 0.078467599711784
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
12 -0.014602564169703 0.315105294866380 -0.005442342695009 -0.355586210902211 0.143412145113992
13 0.237420610163314 0.033260419526186 -0.224788215483463 0.175873585860736 0.195848621350040
14 -0.078812545020645 0.049893100723654 0.038932156365450 -0.377446470721208 0.012261856243409
15 0.086053910687436 -0.179222589676723 -0.222471844598706 0.227002173406045 -0.261553364023307
16 -0.102444587211528 -0.013352856850727 -0.006017861324157 -0.171051131057902 -0.020814086154900
17 0.085060926984367 0.254190726610194 -0.052519267220099 -0.260984492842411 0.198556883819482
18 -0.014896443022249 0.044102816900593 -0.017708688973651 0.044401694997858 0.000500128193024
19 0.101483394516615 0.038433041364023 -0.173107655728801 -0.113232409548561 -0.017890912311753
20 -0.045371623264477 -0.157698707894766 0.104575969478629 0.091136248673154 0.012239274071219
10 11 12 13 14
0 -0.044665430456208 -0.006560819745558 0.031169121642236 -0.010076052199648 0.002999721055100
1 -0.013366877048664 0.017264383346999 -0.002194700104849 -0.010628987868007 -0.028525248803029
2 -0.197268540876165 -0.012961060963235 0.134207448170069 -0.062848536016213 0.001404815066232
3 -0.003356028417915 0.128275986184805 -0.040634851359337 0.021827027824363 -0.141314264178902
4 0.077462129847756 0.233777678048355 -0.023491751560256 -0.073854644831438 0.101306649404637
5 0.016435094124235 0.439286565775681 -0.016110763268244 0.237930890564349 -0.078735213188286
6 -0.130233673444852 -0.465444082022229 0.315463127437297 0.031601470886428 0.049300494873524
7 -0.011699203278505 0.463461946663996 -0.004243127715142 -0.223783588287695 0.039763374401646
8 -0.951404544332247 0.306212100531718 -0.356016025345075 0.174792630896724 -0.378258378960493
9 0.015720536594243 0.467046571560754 0.140930002264410 0.193353936657272 0.012334238206741
10 3.252536620954869 0.060344198724304 -1.001387777776139 -0.165291649553876 0.164308354764154
11 0.059827378101815 2.749050585384236 0.200145346349058 1.107924937694262 0.129582746784727
12 -1.004192198573778 0.199388293396471 3.103046657749326 0.004916451160095 1.072666716921723
13 -0.162779088608316 1.107885194898471 0.003633671542966 3.309682238040519 0.206479920254097
14 0.160819240217711 0.128760310871064 1.072866421344149 0.207949857367504 3.425612262932560
15 -0.343319827762345 -0.118010247222497 0.056103847589148 0.826362873245054 -0.169362384823920
16 0.102206328029209 -0.186256006878141 -0.105511855714906 -0.118371703812944 0.863375343967501
17 0.169714633410343 0.290231609180733 -0.039701191947306 0.499618563856406 0.009160631956007
18 0.198546565653725 -0.138631507062123 -0.314468358069010 -0.150957295673647 -0.328716323473168
19 0.068277049634693 0.110898695105225 0.019555278868621 0.498262699310138 0.094756988732674
20 0.005480535639441 -0.050732625099067 -0.175654039271750 -0.397121273634698 -0.279924356534220
15 16 17 18 19
0 -0.005652574178448 -0.019845516570205 -0.006512329600941 -0.012454085130809 0.009592436442113
1 -0.014746142660549 -0.006915058636853 -0.008766406076729 0.013108592362215 -0.008302967364281
2 -0.044009030106175 -0.083477706598733 -0.066401844932734 -0.026705574246159 0.019516422469209
3 -0.036634898482373 -0.031949053260966 -0.002657401834041 0.048748107507328 -0.011145567731670
4 0.030107909858623 -0.003868565534005 -0.116571710974519 -0.053543851170083 -0.061092163066029
5 0.088074979132312 -0.101667138924587 0.086665963280846 -0.012778273282018 0.103939829317414
6 -0.179284000159592 -0.014640676168300 0.251963738434548 0.043417709145646 0.037806394988533
7 -0.225146823362879 -0.008218754375800 -0.051620294389891 -0.020172341094441 -0.172134788561258
8 0.227916218894276 -0.172244425223263 -0.262879552467573 0.043372780660962 -0.115076853328525
9 -0.258090167281096 -0.015909253155956 0.194679890009022 0.000499697123575 -0.021389744746234
10 -0.343088165433670 0.104649275020659 0.168763340425324 0.201275037643888 0.066681422519180
11 -0.119768609020608 -0.186473700291990 0.290675785359183 -0.140073292994808 0.111278449492693
12 0.056297138767378 -0.102557830858862 -0.039106764362122 -0.312012249390101 0.019732384154101
13 0.825234223111378 -0.120337141432492 0.500723479450616 -0.155149029296283 0.497894946011051
14 -0.169490312388469 0.867452247004035 0.010007357164851 -0.327037213684762 0.094649292270935
15 3.226414231376327 -0.196690795539695 -0.581595123041583 -0.084987833814980 0.574976483661920
16 -0.195814545082645 3.493568608163971 -0.037894744510191 0.945083960194652 0.049513856304211
17 -0.583001497300158 -0.039210777724541 3.058047966220231 0.228606521116148 0.761571748291221
18 -0.084585313616010 0.945421408944009 0.230903875146349 3.476138663254212 -0.182714357814379
19 0.574450456320818 0.049133850145694 0.762324785292722 -0.184487899621861 3.107601200231761
20 -0.682458911117944 -0.115662535390810 0.307491787514989 0.458360282007601 -1.092285505957613
20
0 0.007096580137929
1 0.011571978525357
2 0.033721149805017
3 0.018610077684994
4 0.079204562554521
5 -0.045077910126698
6 -0.157417647517568
7 0.102029970054310
8 0.092311999051669
9 0.016008362391459
10 0.006450280053861
11 -0.052869112394029
12 -0.174345996914567
13 -0.397696587279825
14 -0.277943191347033
15 -0.682506556792480
16 -0.115215320353512
17 0.306041794616602
18 0.458843554333267
19 -1.092747418250928
20 3.680645208367423
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002640474
Norm of residual vector 0 after precondition 0.0000002640474
1 0.3991896256 6.22e-11 2.64e-07 Y
Norm of residual vector 1 before precondition 0.0000125490424
Norm of residual vector 1 after precondition 0.0000125490424
2 0.8348273626 3.76e-08 1.25e-05 N
Norm of residual vector af preconditioning 0.0000030544124
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=12 L=22 resetting norm
SigmaSS, D(norm sigma)= 0.5087109236
FSD , D(norm sigma)= 0.0001967279
WamefSD, D(norm sigma)= 0.0316780317
WmnieSD, D(norm sigma)= 0.0647836408
WmaijDS, D(norm sigma)= 0.0080957279
WabejDS, D(norm sigma)= 0.0021323877
WnmjeDS, D(norm sigma)= 0.0000028588
WbmfeDS, D(norm sigma)= -0.0000487441
FDD_Fbe, D(norm sigma)= 2.4997139574
FDD_Fmj, D(norm sigma)= 3.1782198336
WmnijDD, D(norm sigma)= 0.6305471302
WabefDD, D(norm sigma)= 0.3940804492
WmbejDD, D(norm sigma)= -1.4420000364
WmnefDD XAF, D(norm sigma)= 0.0009829771
WmnefDD XLI, D(norm sigma)= 0.0000442422
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
12 0.027548318265190 -0.002305396110183 0.135188145125904 -0.037372338377590 -0.020770081494535
13 -0.010538688549921 -0.005323873510816 -0.061056353175956 0.023954088752514 -0.075120041609293
14 -0.002252573190278 -0.026838882003570 -0.000037830268916 -0.139622717492355 0.100368077536686
15 -0.008705518660160 -0.012353721424735 -0.044576765364651 -0.037979398297395 0.028192063984605
16 -0.017290647714557 -0.006739578058893 -0.085817586127504 -0.031169288136885 -0.007092759487527
17 -0.011381566623343 -0.007837453582157 -0.066777185870671 -0.004480390526323 -0.118393996343036
18 -0.004783580294801 0.009533964589307 -0.027230631106923 0.048246612826438 -0.052696770468179
19 0.006856156952938 -0.006291093264833 0.022143250289273 -0.014630792825741 -0.061106080015888
20 0.005036206412862 0.006789950725211 0.032878439659671 0.019081936996774 0.078467599711784
21 -0.004037051829074 0.013745988735061 -0.013586977473934 0.068226591008236 0.048711120453156
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
12 -0.014602564169703 0.315105294866380 -0.005442342695009 -0.355586210902211 0.143412145113992
13 0.237420610163314 0.033260419526186 -0.224788215483463 0.175873585860736 0.195848621350040
14 -0.078812545020645 0.049893100723654 0.038932156365450 -0.377446470721208 0.012261856243409
15 0.086053910687436 -0.179222589676723 -0.222471844598706 0.227002173406045 -0.261553364023307
16 -0.102444587211528 -0.013352856850727 -0.006017861324157 -0.171051131057902 -0.020814086154900
17 0.085060926984367 0.254190726610194 -0.052519267220099 -0.260984492842411 0.198556883819482
18 -0.014896443022249 0.044102816900593 -0.017708688973651 0.044401694997858 0.000500128193024
19 0.101483394516615 0.038433041364023 -0.173107655728801 -0.113232409548561 -0.017890912311753
20 -0.045371623264477 -0.157698707894766 0.104575969478629 0.091136248673154 0.012239274071219
21 0.031967364408434 -0.164977005798060 -0.023326404580287 0.106748228171140 -0.100113175841842
10 11 12 13 14
0 -0.044665430456208 -0.006560819745558 0.031169121642236 -0.010076052199648 0.002999721055100
1 -0.013366877048664 0.017264383346999 -0.002194700104849 -0.010628987868007 -0.028525248803029
2 -0.197268540876165 -0.012961060963235 0.134207448170069 -0.062848536016213 0.001404815066232
3 -0.003356028417915 0.128275986184805 -0.040634851359337 0.021827027824363 -0.141314264178902
4 0.077462129847756 0.233777678048355 -0.023491751560256 -0.073854644831438 0.101306649404637
5 0.016435094124235 0.439286565775681 -0.016110763268244 0.237930890564349 -0.078735213188286
6 -0.130233673444852 -0.465444082022229 0.315463127437297 0.031601470886428 0.049300494873524
7 -0.011699203278505 0.463461946663996 -0.004243127715142 -0.223783588287695 0.039763374401646
8 -0.951404544332247 0.306212100531718 -0.356016025345075 0.174792630896724 -0.378258378960493
9 0.015720536594243 0.467046571560754 0.140930002264410 0.193353936657272 0.012334238206741
10 3.252536620954869 0.060344198724304 -1.001387777776139 -0.165291649553876 0.164308354764154
11 0.059827378101815 2.749050585384236 0.200145346349058 1.107924937694262 0.129582746784727
12 -1.004192198573778 0.199388293396471 3.103046657749326 0.004916451160095 1.072666716921723
13 -0.162779088608316 1.107885194898471 0.003633671542966 3.309682238040519 0.206479920254097
14 0.160819240217711 0.128760310871064 1.072866421344149 0.207949857367504 3.425612262932560
15 -0.343319827762345 -0.118010247222497 0.056103847589148 0.826362873245054 -0.169362384823920
16 0.102206328029209 -0.186256006878141 -0.105511855714906 -0.118371703812944 0.863375343967501
17 0.169714633410343 0.290231609180733 -0.039701191947306 0.499618563856406 0.009160631956007
18 0.198546565653725 -0.138631507062123 -0.314468358069010 -0.150957295673647 -0.328716323473168
19 0.068277049634693 0.110898695105225 0.019555278868621 0.498262699310138 0.094756988732674
20 0.005480535639441 -0.050732625099067 -0.175654039271750 -0.397121273634698 -0.279924356534220
21 0.053557294414122 -0.091798752485681 -0.255863548415014 -0.174104452115296 -0.437968032775203
15 16 17 18 19
0 -0.005652574178448 -0.019845516570205 -0.006512329600941 -0.012454085130809 0.009592436442113
1 -0.014746142660549 -0.006915058636853 -0.008766406076729 0.013108592362215 -0.008302967364281
2 -0.044009030106175 -0.083477706598733 -0.066401844932734 -0.026705574246159 0.019516422469209
3 -0.036634898482373 -0.031949053260966 -0.002657401834041 0.048748107507328 -0.011145567731670
4 0.030107909858623 -0.003868565534005 -0.116571710974519 -0.053543851170083 -0.061092163066029
5 0.088074979132312 -0.101667138924587 0.086665963280846 -0.012778273282018 0.103939829317414
6 -0.179284000159592 -0.014640676168300 0.251963738434548 0.043417709145646 0.037806394988533
7 -0.225146823362879 -0.008218754375800 -0.051620294389891 -0.020172341094441 -0.172134788561258
8 0.227916218894276 -0.172244425223263 -0.262879552467573 0.043372780660962 -0.115076853328525
9 -0.258090167281096 -0.015909253155956 0.194679890009022 0.000499697123575 -0.021389744746234
10 -0.343088165433670 0.104649275020659 0.168763340425324 0.201275037643888 0.066681422519180
11 -0.119768609020608 -0.186473700291990 0.290675785359183 -0.140073292994808 0.111278449492693
12 0.056297138767378 -0.102557830858862 -0.039106764362122 -0.312012249390101 0.019732384154101
13 0.825234223111378 -0.120337141432492 0.500723479450616 -0.155149029296283 0.497894946011051
14 -0.169490312388469 0.867452247004035 0.010007357164851 -0.327037213684762 0.094649292270935
15 3.226414231376327 -0.196690795539695 -0.581595123041583 -0.084987833814980 0.574976483661920
16 -0.195814545082645 3.493568608163971 -0.037894744510191 0.945083960194652 0.049513856304211
17 -0.583001497300158 -0.039210777724541 3.058047966220231 0.228606521116148 0.761571748291221
18 -0.084585313616010 0.945421408944009 0.230903875146349 3.476138663254212 -0.182714357814379
19 0.574450456320818 0.049133850145694 0.762324785292722 -0.184487899621861 3.107601200231761
20 -0.682458911117944 -0.115662535390810 0.307491787514989 0.458360282007601 -1.092285505957613
21 -0.277076934958239 -0.355362368344017 0.304178194712880 0.351710317942015 0.115707531473465
20 21
0 0.007096580137929 0.000088304523668
1 0.011571978525357 0.012060868721923
2 0.033721149805017 -0.013525251694957
3 0.018610077684994 0.068175254537152
4 0.079204562554521 0.049668443703054
5 -0.045077910126698 0.031340951816403
6 -0.157417647517568 -0.165657651599817
7 0.102029970054310 -0.023494468792295
8 0.092311999051669 0.106739281037542
9 0.016008362391459 -0.098034336953082
10 0.006450280053861 0.054333538845705
11 -0.052869112394029 -0.093248732824780
12 -0.174345996914567 -0.254581402518338
13 -0.397696587279825 -0.175055477235196
14 -0.277943191347033 -0.436207729072052
15 -0.682506556792480 -0.276653105371905
16 -0.115215320353512 -0.356213758956702
17 0.306041794616602 0.304205746580259
18 0.458843554333267 0.352467767308112
19 -1.092747418250928 0.116218854875348
20 3.680645208367423 1.308234797850859
21 1.307577185163156 4.047996468276976
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002590765
Norm of residual vector 0 after precondition 0.0000002590765
1 0.3991896256 6.53e-11 2.59e-07 Y
Norm of residual vector 1 before precondition 0.0000031339308
Norm of residual vector 1 after precondition 0.0000031339308
2 0.8348273785 1.59e-08 3.13e-06 N
Norm of residual vector af preconditioning 0.0000007622792
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=13 L=23 resetting norm
SigmaSS, D(norm sigma)= 0.6054593786
FSD , D(norm sigma)= 0.0005186582
WamefSD, D(norm sigma)= 0.0165871213
WmnieSD, D(norm sigma)= 0.1005892285
WmaijDS, D(norm sigma)= 0.0096457872
WabejDS, D(norm sigma)= 0.0024389402
WnmjeDS, D(norm sigma)= -0.0000040802
WbmfeDS, D(norm sigma)= -0.0000814402
FDD_Fbe, D(norm sigma)= 2.1986897127
FDD_Fmj, D(norm sigma)= 3.5154460374
WmnijDD, D(norm sigma)= 0.7172718747
WabefDD, D(norm sigma)= 0.3427311692
WmbejDD, D(norm sigma)= -1.3075959282
WmnefDD XAF, D(norm sigma)= 0.0014102856
WmnefDD XLI, D(norm sigma)= 0.0001837299
resetting norm
The G Matrix
0 1 2 3 4
0 0.501190551554073 -0.001351240159581 0.493069965498861 -0.050991423793081 0.034264238922840
1 0.000000000000000 0.949336065023757 0.049040483303050 0.515488446778685 -0.035786503464649
2 0.437287371126389 0.028313653582335 2.549714384687280 -0.238657432099607 0.363970341296092
3 -0.061954329166821 0.471760786750316 -0.238491952346253 3.110220130482448 -0.312387513041502
4 0.022978119961611 -0.034798051426221 0.379401298037252 -0.320022592431801 2.274388481722899
5 -0.048628492619836 0.041064244268833 -0.257590051637548 0.625798650650632 -0.231392414174583
6 0.104010589434682 -0.013731007757407 0.460232588873719 -0.145609075307099 -0.720615740888631
7 0.003767725345103 0.043739198444695 0.078063981069226 0.135115052604514 0.379786271327034
8 -0.037156586762919 0.018833192087642 -0.201212488616967 0.132165046103922 -0.102218992750866
9 0.016304370158433 0.045758860628473 0.033663849559261 0.220701385889228 -0.408661080333926
10 -0.042376070358384 -0.009911833467200 -0.197117895565140 -0.005647780111215 0.074715498091026
11 -0.008904122832020 0.014489618970651 -0.015833780225865 0.129814789828258 0.230883245152477
12 0.027548318265190 -0.002305396110183 0.135188145125904 -0.037372338377590 -0.020770081494535
13 -0.010538688549921 -0.005323873510816 -0.061056353175956 0.023954088752514 -0.075120041609293
14 -0.002252573190278 -0.026838882003570 -0.000037830268916 -0.139622717492355 0.100368077536686
15 -0.008705518660160 -0.012353721424735 -0.044576765364651 -0.037979398297395 0.028192063984605
16 -0.017290647714557 -0.006739578058893 -0.085817586127504 -0.031169288136885 -0.007092759487527
17 -0.011381566623343 -0.007837453582157 -0.066777185870671 -0.004480390526323 -0.118393996343036
18 -0.004783580294801 0.009533964589307 -0.027230631106923 0.048246612826438 -0.052696770468179
19 0.006856156952938 -0.006291093264833 0.022143250289273 -0.014630792825741 -0.061106080015888
20 0.005036206412862 0.006789950725211 0.032878439659671 0.019081936996774 0.078467599711784
21 -0.004037051829074 0.013745988735061 -0.013586977473934 0.068226591008236 0.048711120453156
22 -0.012348096405996 0.006145110300260 -0.066955137577659 0.036193917099543 -0.079702012017458
5 6 7 8 9
0 -0.049377967046512 0.114440699925381 0.008514005590424 -0.045162770348731 0.007083011916838
1 0.057369126590737 -0.008729231468579 0.055274062428689 0.023183733728135 0.053981127864249
2 -0.257957178292344 0.464210123627465 0.084097009525117 -0.197935230956063 0.018937165853472
3 0.615247065891038 -0.149029462618858 0.143138319630763 0.131208566124808 0.225030055839610
4 -0.233942822916463 -0.723515932695526 0.380131260662702 -0.099853960376964 -0.421453728986225
5 3.034832305105604 -0.021501566757637 -0.552137161440608 -0.019741185968504 -0.378128471885157
6 -0.018503229291468 3.025651261206185 -0.347500781593369 -0.862755371741378 0.345444550916680
7 -0.556847152569571 -0.342526217998878 2.703220680783664 0.141889735126770 0.795137937832134
8 -0.016321377647834 -0.863110728259294 0.138606543636077 3.781001029077530 0.020918233303546
9 -0.372260912220463 0.339150382337298 0.777538772027334 0.028280541519491 2.283717571913759
10 0.015077312639510 -0.130147536386722 -0.012293392155318 -0.949171157303961 0.014240979772341
11 0.437375118531139 -0.460196405575988 0.466047339612752 0.307543332153702 0.477592165272555
12 -0.014602564169703 0.315105294866380 -0.005442342695009 -0.355586210902211 0.143412145113992
13 0.237420610163314 0.033260419526186 -0.224788215483463 0.175873585860736 0.195848621350040
14 -0.078812545020645 0.049893100723654 0.038932156365450 -0.377446470721208 0.012261856243409
15 0.086053910687436 -0.179222589676723 -0.222471844598706 0.227002173406045 -0.261553364023307
16 -0.102444587211528 -0.013352856850727 -0.006017861324157 -0.171051131057902 -0.020814086154900
17 0.085060926984367 0.254190726610194 -0.052519267220099 -0.260984492842411 0.198556883819482
18 -0.014896443022249 0.044102816900593 -0.017708688973651 0.044401694997858 0.000500128193024
19 0.101483394516615 0.038433041364023 -0.173107655728801 -0.113232409548561 -0.017890912311753
20 -0.045371623264477 -0.157698707894766 0.104575969478629 0.091136248673154 0.012239274071219
21 0.031967364408434 -0.164977005798060 -0.023326404580287 0.106748228171140 -0.100113175841842
22 -0.027704618397447 0.097290018908128 0.005747864744609 -0.061879200600344 0.106415411799187
10 11 12 13 14
0 -0.044665430456208 -0.006560819745558 0.031169121642236 -0.010076052199648 0.002999721055100
1 -0.013366877048664 0.017264383346999 -0.002194700104849 -0.010628987868007 -0.028525248803029
2 -0.197268540876165 -0.012961060963235 0.134207448170069 -0.062848536016213 0.001404815066232
3 -0.003356028417915 0.128275986184805 -0.040634851359337 0.021827027824363 -0.141314264178902
4 0.077462129847756 0.233777678048355 -0.023491751560256 -0.073854644831438 0.101306649404637
5 0.016435094124235 0.439286565775681 -0.016110763268244 0.237930890564349 -0.078735213188286
6 -0.130233673444852 -0.465444082022229 0.315463127437297 0.031601470886428 0.049300494873524
7 -0.011699203278505 0.463461946663996 -0.004243127715142 -0.223783588287695 0.039763374401646
8 -0.951404544332247 0.306212100531718 -0.356016025345075 0.174792630896724 -0.378258378960493
9 0.015720536594243 0.467046571560754 0.140930002264410 0.193353936657272 0.012334238206741
10 3.252536620954869 0.060344198724304 -1.001387777776139 -0.165291649553876 0.164308354764154
11 0.059827378101815 2.749050585384236 0.200145346349058 1.107924937694262 0.129582746784727
12 -1.004192198573778 0.199388293396471 3.103046657749326 0.004916451160095 1.072666716921723
13 -0.162779088608316 1.107885194898471 0.003633671542966 3.309682238040519 0.206479920254097
14 0.160819240217711 0.128760310871064 1.072866421344149 0.207949857367504 3.425612262932560
15 -0.343319827762345 -0.118010247222497 0.056103847589148 0.826362873245054 -0.169362384823920
16 0.102206328029209 -0.186256006878141 -0.105511855714906 -0.118371703812944 0.863375343967501
17 0.169714633410343 0.290231609180733 -0.039701191947306 0.499618563856406 0.009160631956007
18 0.198546565653725 -0.138631507062123 -0.314468358069010 -0.150957295673647 -0.328716323473168
19 0.068277049634693 0.110898695105225 0.019555278868621 0.498262699310138 0.094756988732674
20 0.005480535639441 -0.050732625099067 -0.175654039271750 -0.397121273634698 -0.279924356534220
21 0.053557294414122 -0.091798752485681 -0.255863548415014 -0.174104452115296 -0.437968032775203
22 0.115541064311110 0.139086363581572 -0.032386304850814 0.288695413747692 0.060887318584648
15 16 17 18 19
0 -0.005652574178448 -0.019845516570205 -0.006512329600941 -0.012454085130809 0.009592436442113
1 -0.014746142660549 -0.006915058636853 -0.008766406076729 0.013108592362215 -0.008302967364281
2 -0.044009030106175 -0.083477706598733 -0.066401844932734 -0.026705574246159 0.019516422469209
3 -0.036634898482373 -0.031949053260966 -0.002657401834041 0.048748107507328 -0.011145567731670
4 0.030107909858623 -0.003868565534005 -0.116571710974519 -0.053543851170083 -0.061092163066029
5 0.088074979132312 -0.101667138924587 0.086665963280846 -0.012778273282018 0.103939829317414
6 -0.179284000159592 -0.014640676168300 0.251963738434548 0.043417709145646 0.037806394988533
7 -0.225146823362879 -0.008218754375800 -0.051620294389891 -0.020172341094441 -0.172134788561258
8 0.227916218894276 -0.172244425223263 -0.262879552467573 0.043372780660962 -0.115076853328525
9 -0.258090167281096 -0.015909253155956 0.194679890009022 0.000499697123575 -0.021389744746234
10 -0.343088165433670 0.104649275020659 0.168763340425324 0.201275037643888 0.066681422519180
11 -0.119768609020608 -0.186473700291990 0.290675785359183 -0.140073292994808 0.111278449492693
12 0.056297138767378 -0.102557830858862 -0.039106764362122 -0.312012249390101 0.019732384154101
13 0.825234223111378 -0.120337141432492 0.500723479450616 -0.155149029296283 0.497894946011051
14 -0.169490312388469 0.867452247004035 0.010007357164851 -0.327037213684762 0.094649292270935
15 3.226414231376327 -0.196690795539695 -0.581595123041583 -0.084987833814980 0.574976483661920
16 -0.195814545082645 3.493568608163971 -0.037894744510191 0.945083960194652 0.049513856304211
17 -0.583001497300158 -0.039210777724541 3.058047966220231 0.228606521116148 0.761571748291221
18 -0.084585313616010 0.945421408944009 0.230903875146349 3.476138663254212 -0.182714357814379
19 0.574450456320818 0.049133850145694 0.762324785292722 -0.184487899621861 3.107601200231761
20 -0.682458911117944 -0.115662535390810 0.307491787514989 0.458360282007601 -1.092285505957613
21 -0.277076934958239 -0.355362368344017 0.304178194712880 0.351710317942015 0.115707531473465
22 0.230780846724670 0.184125612790524 -0.176771779752009 0.434844137406695 -0.141690715105566
20 21 22
0 0.007096580137929 0.000088304523668 -0.012537658170947
1 0.011571978525357 0.012060868721923 0.008819912267402
2 0.033721149805017 -0.013525251694957 -0.064396013791489
3 0.018610077684994 0.068175254537152 0.034189698134178
4 0.079204562554521 0.049668443703054 -0.077850759013925
5 -0.045077910126698 0.031340951816403 -0.026604853808270
6 -0.157417647517568 -0.165657651599817 0.097378455783281
7 0.102029970054310 -0.023494468792295 0.003244763149049
8 0.092311999051669 0.106739281037542 -0.061630704143624
9 0.016008362391459 -0.098034336953082 0.107647108364331
10 0.006450280053861 0.054333538845705 0.113953097503375
11 -0.052869112394029 -0.093248732824780 0.137839312168424
12 -0.174345996914567 -0.254581402518338 -0.032725710895214
13 -0.397696587279825 -0.175055477235196 0.288728106981762
14 -0.277943191347033 -0.436207729072052 0.060145049882419
15 -0.682506556792480 -0.276653105371905 0.230591197016676
16 -0.115215320353512 -0.356213758956702 0.186256826772913
17 0.306041794616602 0.304205746580259 -0.177963130646166
18 0.458843554333267 0.352467767308112 0.434408494009745
19 -1.092747418250928 0.116218854875348 -0.142311273889235
20 3.680645208367423 1.308234797850859 -0.104210207084729
21 1.307577185163156 4.047996468276976 -1.390465996492862
22 -0.104014253943689 -1.392256345988638 3.972800171828428
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002532903
Norm of residual vector 0 after precondition 0.0000002532903
1 0.3991896257 4.74e-11 2.53e-07 Y
Norm of residual vector 1 before precondition 0.0000007923540
Norm of residual vector 1 after precondition 0.0000007923540
2 0.8348273774 -1.12e-09 7.92e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 0.9778873 -0.0245007 0.0124235 -0.0475118 -0.0122879 -0.0799461 -0.0582468 0.0285235 -0.0211109 0.0446774
2 0.0150099 0.9732228 -0.0242604 -0.0156783 0.0156572 0.0331085 -0.0075121 -0.0449321 -0.0799400 -0.0559302
3 -0.2056252 -0.0301883 0.0556339 -0.1080024 -0.0299888 -0.2760267 -0.2094298 0.1047390 -0.1029152 0.1735726
4 0.0060394 -0.2207830 -0.0497825 0.0016773 0.0402201 0.1090256 0.0128643 -0.1533412 -0.2489020 -0.2291013
5 0.0337180 -0.0086031 0.0036138 0.5594749 0.2065353 0.3070891 0.2945567 -0.0703513 -0.0225560 -0.1579496
6 -0.0006894 0.0453082 0.1625698 0.1365961 -0.0451975 -0.1562719 0.1558504 0.3455051 0.3391758 0.2391175
7 0.0073621 -0.0075892 -0.0562582 0.0241519 0.2112188 0.4979683 0.3371449 0.0647151 0.0592357 0.1262542
8 0.0000492 0.0051332 0.2556159 -0.3780751 -0.0919349 0.0192983 0.4068322 0.2840982 0.2600065 -0.0021947
9 0.0011599 0.0002947 0.1616767 0.0420402 0.2252608 0.1692809 0.0500562 0.1652884 -0.1686102 0.2910159
10 -0.0000500 0.0149155 -0.0571664 0.6653797 -0.0104587 -0.2634168 -0.2588314 0.1228970 0.1134597 0.1235353
11 0.0002487 0.0014458 0.3262411 -0.0442787 0.3041005 0.1244284 -0.1784994 0.1804956 -0.2588544 0.2695160
12 -0.0000137 -0.0112450 -0.4862437 -0.2317993 0.1610047 0.2756074 -0.2485233 -0.1376720 0.0655614 0.1682458
13 0.0000652 0.0018531 0.4243944 -0.0593630 0.3080313 0.0742241 -0.2740241 -0.0309506 -0.1631623 0.0917621
14 0.0000046 0.0036877 0.4201250 0.0212212 -0.2206738 -0.0581692 0.1687828 -0.2347599 -0.1360404 -0.2276554
15 -0.0000131 -0.0008018 -0.2824217 0.0482450 -0.2387430 -0.0664692 0.2584593 0.1996500 -0.1982759 0.2377671
16 -0.0000003 -0.0009283 -0.2216607 -0.0176840 0.2769425 -0.0424414 -0.0623148 0.4629768 0.0449596 -0.1406196
17 0.0000023 0.0001705 0.1100121 -0.0362759 0.2631117 0.0042191 -0.1524642 -0.1308508 0.4264543 -0.2279862
18 0.0000001 -0.0002452 -0.1188566 -0.0403296 0.3327675 -0.2534803 0.1298575 0.2636081 -0.1186935 -0.3295074
19 -0.0000004 -0.0000327 -0.0490405 0.0187661 -0.2140881 0.0349343 0.0565688 0.0941695 -0.4315897 0.1673108
20 -0.0000000 0.0000723 0.0837017 0.0218647 -0.3479609 0.3514401 -0.2404044 0.0245209 0.2321548 0.2038147
21 0.0000000 0.0000201 0.0614499 0.0057624 -0.2222795 0.3030640 -0.2733375 0.3108582 0.1629562 -0.2127566
22 0.0000000 -0.0000046 -0.0374122 -0.0040845 0.2091224 -0.1982192 0.1957269 -0.3316653 0.1649201 0.3617777
23 0.0000000 -0.0000010 -0.0116740 -0.0029205 0.1130578 -0.1123734 0.1038318 -0.2156662 0.2121759 0.2655278
11 12 13 14 15 16 17 18 19 20
1 0.1188993 0.1110370 -0.0601843 -0.0317837 0.0154986 0.0641128 -0.0039181 -0.0202299 0.0070288 0.0314874
2 0.1239701 -0.0073761 -0.0646026 -0.0982156 -0.0872492 -0.0740930 -0.0483673 -0.0246895 -0.0230213 -0.0215119
3 0.5085887 0.5003947 -0.3015024 -0.1511726 0.0819626 0.2824541 0.0153368 -0.0844739 0.0243016 0.1490295
4 0.3670895 -0.1048318 -0.2080820 -0.3692035 -0.3749570 -0.4358612 -0.2522988 -0.0845541 -0.0993266 -0.1614109
5 0.0412965 0.1429308 -0.4192328 -0.0608077 0.2751802 0.0079477 0.3626420 0.0663944 -0.0617799 0.0951316
6 -0.1523562 0.3210573 -0.1807170 0.0635999 0.1366763 -0.4813156 -0.3281050 0.0331754 0.0210152 -0.2445654
7 0.0887169 0.1893313 0.2430999 -0.0626013 -0.1403862 0.2650197 -0.4096241 -0.2048454 0.1441834 0.0055837
8 -0.1186364 -0.0545286 -0.1148736 -0.3091354 -0.2879150 0.1031312 0.3211587 -0.1967293 -0.3039161 0.1219132
9 0.2393508 0.0382330 0.1614475 0.3543291 -0.2240414 0.0915248 -0.0574546 0.2180492 -0.1455520 0.1441110
10 -0.0728808 -0.0356650 0.2199678 -0.2013868 -0.3404972 0.1591207 0.0049645 -0.2613697 -0.2679862 -0.0067559
11 0.0858777 -0.0532111 0.2027461 -0.0602121 0.0861307 -0.2397434 0.4166729 -0.1424490 0.1209557 -0.4180123
12 -0.2005377 0.2911648 -0.0016805 -0.0580178 0.1289234 -0.0642485 0.1143518 -0.1844104 -0.4481165 -0.1600294
13 -0.2800823 -0.1911166 -0.2330869 -0.0916299 0.1004213 -0.0400204 -0.2614565 0.0411949 -0.2776170 0.4091444
14 0.0885709 0.1346384 0.3303358 -0.1151560 0.2994928 0.1758813 -0.0628595 -0.0348777 -0.2674231 -0.3000307
15 0.2688179 -0.1789907 0.1780388 0.0436641 0.1519628 -0.2601800 0.1030016 0.2639501 -0.3840325 0.1966522
16 0.0277368 -0.2154511 0.1000813 -0.4748513 0.2288498 0.1581739 -0.0285335 0.2225046 0.2520550 -0.0334821
17 0.1347024 0.1953674 0.1368657 -0.0357630 -0.1464822 -0.0084749 0.0272802 0.5642906 -0.2275633 -0.1260333
18 0.0389542 -0.1430444 -0.2318364 0.4326877 -0.0912322 0.2061780 -0.0610739 -0.0884226 -0.2544526 -0.3381451
19 -0.3577008 0.0895924 -0.2000542 -0.2062685 -0.0326804 0.2919778 -0.2063229 0.3277806 -0.1136994 -0.3276932
20 0.1449119 -0.2635681 -0.3152069 0.0829769 -0.2100575 0.1862854 0.1313967 0.2033110 0.0708452 -0.2706903
21 0.2134073 -0.1652106 0.0665584 0.0155645 0.3687187 0.0241214 -0.2158948 -0.1388703 -0.2494799 0.0316420
22 0.0906930 -0.2209041 0.0285037 -0.2426980 0.1107661 0.0891192 -0.0357460 0.1874554 -0.0640043 -0.0789131
23 0.1957566 -0.3580990 -0.1986683 0.0611099 0.2433429 0.1282073 -0.1941881 -0.2771837 -0.0519404 -0.1733411
21 22 23
1 0.0243874 -0.0158787 -0.0018542
2 -0.0148922 0.0164430 0.0060862
3 0.0937311 -0.0713263 -0.0037858
4 -0.0692383 0.1086921 0.0208682
5 -0.0557314 0.0198066 0.0320277
6 0.0566898 0.1484253 -0.0314255
7 0.2831845 -0.2550874 -0.0790539
8 -0.1227294 -0.0002580 0.0434651
9 -0.4073286 0.4695935 0.0645131
10 0.0093123 -0.0222006 -0.0252437
11 0.0415534 -0.2634964 0.0673832
12 0.0043300 0.2352721 -0.0985672
13 0.2494369 -0.0444810 -0.1859699
14 0.1196677 0.3145580 -0.2561715
15 0.2186133 -0.2490368 -0.2374818
16 -0.0466104 0.2955148 -0.2549095
17 -0.1252289 -0.3628623 -0.0879281
18 0.2923122 -0.0064460 0.0603431
19 -0.2669279 -0.2337141 0.1444766
20 0.3269215 0.1754498 -0.2053018
21 -0.1271110 -0.1008659 0.4935019
22 0.2788484 0.1749498 0.5617282
23 -0.4654091 -0.2027788 -0.3394697
alpha_old
1 2 3 4 5 6 7 8 9 10
1 0.9778873 0.0245006 -0.0130432 -0.0473565 -0.0382814 0.0757542 0.0518175 -0.0301435 0.0506821 -0.0252571
2 0.0150099 -0.9732228 0.0243161 -0.0157309 0.0270954 -0.0239885 0.0091316 0.0672915 0.0511918 -0.1261338
3 -0.2056252 0.0301882 -0.0575230 -0.1074542 -0.1201690 0.2678087 0.1850409 -0.1043682 0.2148581 -0.1193251
4 0.0060394 0.2207831 0.0503354 0.0014786 0.0774125 -0.0862822 -0.0069750 0.2304755 0.1342965 -0.4324075
5 0.0337180 0.0086031 -0.0022421 0.5596380 0.2864371 -0.2483038 -0.2777986 0.1021723 -0.0609509 -0.1407405
6 -0.0006894 -0.0453083 -0.1631361 0.1370464 -0.1041451 0.1169309 -0.1743169 -0.4334703 -0.1599473 0.3438187
7 0.0073621 0.0075892 0.0573822 0.0238189 0.3665264 -0.4156404 -0.3151844 -0.0778862 -0.0039584 0.1112446
8 0.0000492 -0.0051332 -0.2565129 -0.3779682 -0.0855901 -0.0764715 -0.4131045 -0.3198282 -0.1884740 0.0867824
9 0.0011598 -0.0002947 -0.1626864 0.0426539 0.2682676 -0.0782398 -0.0616523 -0.1435395 0.3190301 0.0501063
10 -0.0000500 -0.0149155 0.0584796 0.6656178 -0.1013861 0.2610142 0.2351435 -0.1668170 -0.0311317 0.1569153
11 0.0002487 -0.0014457 -0.3275260 -0.0433768 0.3368465 0.0239247 0.1452993 -0.1279152 0.3868234 0.0747664
12 -0.0000137 0.0112450 0.4862840 -0.2324671 0.2607756 -0.1733807 0.2663212 0.0868134 -0.0466572 0.3117603
13 0.0000652 -0.0018531 -0.4267775 -0.0580740 0.3178270 0.0631490 0.2586294 0.0583834 0.1748673 0.1253006
14 0.0000046 -0.0036876 -0.4177181 0.0208872 -0.2311809 -0.0406836 -0.1550879 0.3088555 -0.0438868 -0.1695068
15 -0.0000131 0.0008018 0.2841891 0.0473155 -0.2495206 -0.0396339 -0.2610565 -0.1618497 0.3443142 -0.0517001
16 -0.0000003 0.0009283 0.2198282 -0.0171410 0.2604327 0.1876108 -0.0104690 -0.4188731 0.0121592 -0.2028885
17 0.0000023 -0.0001706 -0.1133207 -0.0350732 0.2443469 0.0917040 0.1577719 0.0256801 -0.5128325 -0.0576197
18 0.0000001 0.0002450 0.1133076 -0.0386001 0.2253553 0.3787151 -0.2082579 -0.1383104 0.0243139 -0.3660169
19 -0.0000004 0.0000330 0.0539041 0.0172841 -0.1713785 -0.0782974 -0.0813017 0.0494722 0.4318810 0.1982298
20 -0.0000000 -0.0000722 -0.0774134 0.0198096 -0.2027305 -0.4700467 0.3183571 -0.2092548 -0.0219295 0.0133966
21 0.0000000 -0.0000198 -0.0545472 0.0036991 -0.0822430 -0.3266005 0.2823806 -0.3801766 -0.0779356 -0.3738228
22 0.0000000 0.0000040 0.0280089 -0.0014957 0.0825980 0.1664798 -0.1381690 0.2012963 -0.0578539 0.2993635
11 12 13 14 15 16 17 18 19 20
1 -0.1369048 0.1010079 0.0218170 0.0394257 0.0304590 0.0492218 0.0034008 0.0395953 0.0198957 -0.0146905
2 -0.0593833 0.0476716 0.1129036 -0.0511739 0.0358059 -0.1069775 -0.0162920 -0.0169933 0.0124656 0.0144779
3 -0.5841960 0.4831645 0.1077165 0.1789796 0.1180546 0.2310752 0.0388065 0.1588538 0.0861507 -0.0812330
4 -0.1247411 0.1136072 0.4357500 -0.2434714 0.0974002 -0.5644504 -0.1115830 -0.1031153 0.0298743 0.1204330
5 0.0264642 0.4383539 0.0726458 0.0634582 -0.2955134 0.2265871 0.2416563 -0.1043264 0.0189742 -0.1148624
6 -0.0909556 0.3101082 -0.0946546 0.1019800 -0.2612284 -0.4643174 -0.2651113 0.0030309 -0.0396501 0.2513869
7 -0.2411784 -0.1271384 -0.0039336 0.1695790 0.4030457 -0.0269371 -0.2258484 0.3618062 0.0613428 0.1297159
8 0.0951303 0.0655747 0.3421072 -0.1276956 0.2412632 0.0337859 0.3930555 -0.2010801 0.2304578 -0.1563548
9 -0.2835869 -0.1355623 -0.3322602 -0.2030650 0.1637763 0.0568991 -0.1603486 -0.2668775 -0.0012904 -0.2918555
10 -0.0222211 -0.2163018 0.1869360 -0.0240096 0.4209702 -0.0732199 0.1748056 -0.0763957 0.2578862 0.0259200
11 -0.1016362 -0.2067497 0.0422130 0.0607493 -0.1976812 -0.1212703 0.4459573 -0.1192401 -0.2509060 0.3549317
12 -0.0390987 0.1464250 -0.0145190 0.2524235 -0.0250752 -0.0961038 0.2161040 -0.2460172 0.3579419 0.1728159
13 0.3422891 0.1214491 0.1362448 -0.0594002 -0.1230694 -0.0124573 -0.2639298 0.1283588 0.4568349 -0.2307773
14 -0.1011380 -0.2102904 -0.0030612 0.4511292 0.0036886 0.1288576 -0.0372479 -0.1307859 0.2163079 0.3441583
15 -0.1955840 -0.2578075 -0.0070099 -0.1149973 -0.3898374 -0.0091655 -0.0766532 -0.2477880 0.3364027 -0.1069893
16 0.1435068 -0.1839372 0.4478805 0.2296231 -0.1023861 0.2419147 -0.1712856 0.0588655 -0.2579645 -0.0012307
17 -0.2567042 -0.0427264 0.0197742 -0.0509849 0.0084442 0.0976603 -0.2794719 -0.5793088 -0.1007333 -0.0198173
18 0.2279302 0.1537058 -0.3765234 -0.2052809 0.1538453 0.1287239 -0.0131222 -0.0256954 0.2746726 0.4579509
19 0.3169897 0.2419739 0.1613612 0.2015884 0.2628648 0.1718183 -0.3383520 -0.4097826 -0.1647479 0.1411312
20 -0.0202816 0.1259719 0.0619145 -0.4893376 0.0113893 0.3081452 -0.0407646 0.0297146 -0.0521099 0.3784283
21 0.0543656 -0.1162320 -0.0564292 0.2816348 -0.1285835 -0.0202721 -0.1069478 0.0075773 0.2871661 -0.0298509
22 -0.2097254 -0.1743126 0.3350187 -0.2421997 -0.2593881 0.2939948 -0.1939528 0.1570904 0.2040383 0.2486692
21 22
1 -0.0221825 -0.0039023
2 0.0217920 0.0076381
3 -0.0962897 -0.0116383
4 0.1336790 0.0249575
5 0.0270913 0.0284844
6 0.1389837 -0.0500386
7 -0.3141005 -0.0757893
8 0.0296412 0.0582059
9 0.5484165 0.0515713
10 -0.0186520 -0.0146286
11 -0.2400711 0.1119597
12 0.2309025 -0.1158023
13 -0.1395654 -0.2312302
14 0.2694229 -0.2942272
15 -0.3375595 -0.2554097
16 0.2657801 -0.2899785
17 -0.3402510 -0.0321770
18 -0.0469991 0.0365076
19 -0.1253745 0.2408137
20 0.0709040 -0.2819056
21 0.0060931 0.5504341
22 0.1575719 0.4751164
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 0.9778873 -0.0245007 0.0124235 -0.0475118 -0.0122879 -0.0799461 -0.0582468 0.0285235 -0.0211109 0.0446774
2 0.0150099 0.9732228 -0.0242604 -0.0156783 0.0156572 0.0331085 -0.0075121 -0.0449321 -0.0799400 -0.0559302
3 -0.2056252 -0.0301883 0.0556339 -0.1080024 -0.0299888 -0.2760267 -0.2094298 0.1047390 -0.1029152 0.1735726
4 0.0060394 -0.2207830 -0.0497825 0.0016773 0.0402201 0.1090256 0.0128643 -0.1533412 -0.2489020 -0.2291013
5 0.0337180 -0.0086031 0.0036138 0.5594749 0.2065353 0.3070891 0.2945567 -0.0703513 -0.0225560 -0.1579496
6 -0.0006894 0.0453082 0.1625698 0.1365961 -0.0451975 -0.1562719 0.1558504 0.3455051 0.3391758 0.2391175
7 0.0073621 -0.0075892 -0.0562582 0.0241519 0.2112188 0.4979683 0.3371449 0.0647151 0.0592357 0.1262542
8 0.0000492 0.0051332 0.2556159 -0.3780751 -0.0919349 0.0192983 0.4068322 0.2840982 0.2600065 -0.0021947
9 0.0011599 0.0002947 0.1616767 0.0420402 0.2252608 0.1692809 0.0500562 0.1652884 -0.1686102 0.2910159
10 -0.0000500 0.0149155 -0.0571664 0.6653797 -0.0104587 -0.2634168 -0.2588314 0.1228970 0.1134597 0.1235353
11 0.0002487 0.0014458 0.3262411 -0.0442787 0.3041005 0.1244284 -0.1784994 0.1804956 -0.2588544 0.2695160
12 -0.0000137 -0.0112450 -0.4862437 -0.2317993 0.1610047 0.2756074 -0.2485233 -0.1376720 0.0655614 0.1682458
13 0.0000652 0.0018531 0.4243944 -0.0593630 0.3080313 0.0742241 -0.2740241 -0.0309506 -0.1631623 0.0917621
14 0.0000046 0.0036877 0.4201250 0.0212212 -0.2206738 -0.0581692 0.1687828 -0.2347599 -0.1360404 -0.2276554
15 -0.0000131 -0.0008018 -0.2824217 0.0482450 -0.2387430 -0.0664692 0.2584593 0.1996500 -0.1982759 0.2377671
16 -0.0000003 -0.0009283 -0.2216607 -0.0176840 0.2769425 -0.0424414 -0.0623148 0.4629768 0.0449596 -0.1406196
17 0.0000023 0.0001705 0.1100121 -0.0362759 0.2631117 0.0042191 -0.1524642 -0.1308508 0.4264543 -0.2279862
18 0.0000001 -0.0002452 -0.1188566 -0.0403296 0.3327675 -0.2534803 0.1298575 0.2636081 -0.1186935 -0.3295074
19 -0.0000004 -0.0000327 -0.0490405 0.0187661 -0.2140881 0.0349343 0.0565688 0.0941695 -0.4315897 0.1673108
20 -0.0000000 0.0000723 0.0837017 0.0218647 -0.3479609 0.3514401 -0.2404044 0.0245209 0.2321548 0.2038147
21 0.0000000 0.0000201 0.0614499 0.0057624 -0.2222795 0.3030640 -0.2733375 0.3108582 0.1629562 -0.2127566
22 0.0000000 -0.0000046 -0.0374122 -0.0040845 0.2091224 -0.1982192 0.1957269 -0.3316653 0.1649201 0.3617777
23 0.0000000 -0.0000010 -0.0116740 -0.0029205 0.1130578 -0.1123734 0.1038318 -0.2156662 0.2121759 0.2655278
11 12 13 14 15 16 17 18 19 20
1 0.1188993 0.1110370 -0.0601843 -0.0317837 0.0154986 0.0641128 -0.0039181 -0.0202299 0.0070288 0.0314874
2 0.1239701 -0.0073761 -0.0646026 -0.0982156 -0.0872492 -0.0740930 -0.0483673 -0.0246895 -0.0230213 -0.0215119
3 0.5085887 0.5003947 -0.3015024 -0.1511726 0.0819626 0.2824541 0.0153368 -0.0844739 0.0243016 0.1490295
4 0.3670895 -0.1048318 -0.2080820 -0.3692035 -0.3749570 -0.4358612 -0.2522988 -0.0845541 -0.0993266 -0.1614109
5 0.0412965 0.1429308 -0.4192328 -0.0608077 0.2751802 0.0079477 0.3626420 0.0663944 -0.0617799 0.0951316
6 -0.1523562 0.3210573 -0.1807170 0.0635999 0.1366763 -0.4813156 -0.3281050 0.0331754 0.0210152 -0.2445654
7 0.0887169 0.1893313 0.2430999 -0.0626013 -0.1403862 0.2650197 -0.4096241 -0.2048454 0.1441834 0.0055837
8 -0.1186364 -0.0545286 -0.1148736 -0.3091354 -0.2879150 0.1031312 0.3211587 -0.1967293 -0.3039161 0.1219132
9 0.2393508 0.0382330 0.1614475 0.3543291 -0.2240414 0.0915248 -0.0574546 0.2180492 -0.1455520 0.1441110
10 -0.0728808 -0.0356650 0.2199678 -0.2013868 -0.3404972 0.1591207 0.0049645 -0.2613697 -0.2679862 -0.0067559
11 0.0858777 -0.0532111 0.2027461 -0.0602121 0.0861307 -0.2397434 0.4166729 -0.1424490 0.1209557 -0.4180123
12 -0.2005377 0.2911648 -0.0016805 -0.0580178 0.1289234 -0.0642485 0.1143518 -0.1844104 -0.4481165 -0.1600294
13 -0.2800823 -0.1911166 -0.2330869 -0.0916299 0.1004213 -0.0400204 -0.2614565 0.0411949 -0.2776170 0.4091444
14 0.0885709 0.1346384 0.3303358 -0.1151560 0.2994928 0.1758813 -0.0628595 -0.0348777 -0.2674231 -0.3000307
15 0.2688179 -0.1789907 0.1780388 0.0436641 0.1519628 -0.2601800 0.1030016 0.2639501 -0.3840325 0.1966522
16 0.0277368 -0.2154511 0.1000813 -0.4748513 0.2288498 0.1581739 -0.0285335 0.2225046 0.2520550 -0.0334821
17 0.1347024 0.1953674 0.1368657 -0.0357630 -0.1464822 -0.0084749 0.0272802 0.5642906 -0.2275633 -0.1260333
18 0.0389542 -0.1430444 -0.2318364 0.4326877 -0.0912322 0.2061780 -0.0610739 -0.0884226 -0.2544526 -0.3381451
19 -0.3577008 0.0895924 -0.2000542 -0.2062685 -0.0326804 0.2919778 -0.2063229 0.3277806 -0.1136994 -0.3276932
20 0.1449119 -0.2635681 -0.3152069 0.0829769 -0.2100575 0.1862854 0.1313967 0.2033110 0.0708452 -0.2706903
21 0.2134073 -0.1652106 0.0665584 0.0155645 0.3687187 0.0241214 -0.2158948 -0.1388703 -0.2494799 0.0316420
22 0.0906930 -0.2209041 0.0285037 -0.2426980 0.1107661 0.0891192 -0.0357460 0.1874554 -0.0640043 -0.0789131
23 0.1957566 -0.3580990 -0.1986683 0.0611099 0.2433429 0.1282073 -0.1941881 -0.2771837 -0.0519404 -0.1733411
21 22 23
1 0.0243874 -0.0158787 -0.0018542
2 -0.0148922 0.0164430 0.0060862
3 0.0937311 -0.0713263 -0.0037858
4 -0.0692383 0.1086921 0.0208682
5 -0.0557314 0.0198066 0.0320277
6 0.0566898 0.1484253 -0.0314255
7 0.2831845 -0.2550874 -0.0790539
8 -0.1227294 -0.0002580 0.0434651
9 -0.4073286 0.4695935 0.0645131
10 0.0093123 -0.0222006 -0.0252437
11 0.0415534 -0.2634964 0.0673832
12 0.0043300 0.2352721 -0.0985672
13 0.2494369 -0.0444810 -0.1859699
14 0.1196677 0.3145580 -0.2561715
15 0.2186133 -0.2490368 -0.2374818
16 -0.0466104 0.2955148 -0.2549095
17 -0.1252289 -0.3628623 -0.0879281
18 0.2923122 -0.0064460 0.0603431
19 -0.2669279 -0.2337141 0.1444766
20 0.3269215 0.1754498 -0.2053018
21 -0.1271110 -0.1008659 0.4935019
22 0.2788484 0.1749498 0.5617282
23 -0.4654091 -0.2027788 -0.3394697
Procedure converged for 2 root(s).
EOM CCSD R0 for root 0 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 1 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 122 DPD File2: RIA 1 0
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) 0.000027349621323 0.000174954509641
1 ( 1) 0.003457122283871 -0.001018650325802
2 ( 2) -0.000273841947237 0.000274089161565
File 122 DPD File2: RIA 1 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 122 DPD File2: RIA 1 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) -0.682918710431490 -0.090868438145122 0.060542559472590 -0.001342835311421 0.009665053338904 -0.001954970858165
File 122 DPD File2: RIA 1 0
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) -0.003243778341641 -0.001261404512917 -0.000049587658365
EOM CCSD R0 for root 1 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 1 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 122 DPD File2: RIA 1 1
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) 0.000004427256907 -0.000157240217752
1 ( 1) -0.006045439045929 0.000654295520502
2 ( 2) 0.000983567183175 -0.000772606777460
File 122 DPD File2: RIA 1 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 122 DPD File2: RIA 1 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) -0.086496251202384 0.681998082764385 -0.022421430659455 -0.001532108803849 -0.029945038745125 0.000726211128589
File 122 DPD File2: RIA 1 1
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) 0.007194899360001 0.003031353487955 0.000385744353830
Final Energetic Summary for Converged Roots of Irrep A2
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 3 10.863 87612.0 0.3991896257 -75.8319438988
Largest components of excited wave function #3:
3 13 -0.6829187104
3 14 -0.0908684381
3 15 0.0605425595
3 17 0.0096650533
1 8 0.0034571223
3 4 13 13 -0.0585813845
4 3 13 13 -0.0585813845
3 3 10 13 0.0535993584
3 3 13 10 0.0535993584
2 3 2 13 0.0332500028
EOM State 4 22.717 183223.4 0.8348273774 -75.3963061471
Largest components of excited wave function #4:
3 14 0.6819980828
3 13 -0.0864962512
3 17 -0.0299450387
3 15 -0.0224214307
4 10 0.0071948994
3 4 14 14 0.0552358973
4 3 14 14 0.0552358973
3 3 10 14 -0.0472466145
3 3 14 10 -0.0472466145
3 4 14 13 0.0347189594
Symmetry of excited state: B1
Symmetry of right eigenvector: B1
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)= 2.0919504231
SigmaSS, D(norm sigma)= 0.5342887164
SigmaSS, D(norm sigma)= -1.3169432845
SigmaSS, D(norm sigma)= 0.6113164922
SigmaSS, D(norm sigma)= -1.4716492851
SigmaSS, D(norm sigma)= 0.6083087497
SigmaSS, D(norm sigma)= 0.8201482487
SigmaSS, D(norm sigma)= 1.7796024458
SigmaSS, D(norm sigma)= -1.5650720832
SigmaSS, D(norm sigma)= 0.5342887164
SigmaSS, D(norm sigma)= -1.3169432845
SigmaSS, D(norm sigma)= 0.6113164922
SigmaSS, D(norm sigma)= -1.4716492851
SigmaSS, D(norm sigma)= 0.6083087497
SigmaSS, D(norm sigma)= 0.8201482487
SigmaSS, D(norm sigma)= 1.7796024458
SigmaSS, D(norm sigma)= -1.7522352011
SigmaSS, D(norm sigma)= 0.1236393065
SigmaSS, D(norm sigma)= 1.5178684844
SigmaSS, D(norm sigma)= -1.2222981412
SigmaSS, D(norm sigma)= 0.7244777446
SigmaSS, D(norm sigma)= 3.8088240368
SigmaSS, D(norm sigma)= -1.4727208103
SigmaSS, D(norm sigma)= 7.7207859764
SigmaSS, D(norm sigma)= -12.6775788069
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= -0.6108035258
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= -0.6108035258
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= 6.7364385426
SigmaSS, D(norm sigma)= 4.5015913005
SigmaSS, D(norm sigma)= -11.8488333689
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= 6.7364385426
SigmaSS, D(norm sigma)= 4.5015913005
SigmaSS, D(norm sigma)= -4.7754685653
SigmaSS, D(norm sigma)= 3.4180038163
SigmaSS, D(norm sigma)= -10.4913686198
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= 6.7364385426
SigmaSS, D(norm sigma)= 4.5015913005
SigmaSS, D(norm sigma)= -4.7754685653
SigmaSS, D(norm sigma)= 3.4180038163
SigmaSS, D(norm sigma)= -0.5140779878
SigmaSS, D(norm sigma)= 1.0900771536
SigmaSS, D(norm sigma)= -11.0673677857
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= 6.7364385426
SigmaSS, D(norm sigma)= 4.5015913005
SigmaSS, D(norm sigma)= -4.7754685653
SigmaSS, D(norm sigma)= 3.4180038163
SigmaSS, D(norm sigma)= -0.5140779878
SigmaSS, D(norm sigma)= 1.0900771536
SigmaSS, D(norm sigma)= -3.0990886743
SigmaSS, D(norm sigma)= -7.9682791114
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= 6.7364385426
SigmaSS, D(norm sigma)= 4.5015913005
SigmaSS, D(norm sigma)= -4.7754685653
SigmaSS, D(norm sigma)= 3.4180038163
SigmaSS, D(norm sigma)= -0.5140779878
SigmaSS, D(norm sigma)= 1.0900771536
SigmaSS, D(norm sigma)= -3.0990886743
SigmaSS, D(norm sigma)= 5.2904300885
SigmaSS, D(norm sigma)= -13.2587092000
SigmaSS, D(norm sigma)= 0.6108035258
SigmaSS, D(norm sigma)= 6.7364385426
SigmaSS, D(norm sigma)= 4.5015913005
SigmaSS, D(norm sigma)= -4.7754685653
SigmaSS, D(norm sigma)= 3.4180038163
SigmaSS, D(norm sigma)= -0.5140779878
SigmaSS, D(norm sigma)= 1.0900771536
SigmaSS, D(norm sigma)= -3.0990886743
SigmaSS, D(norm sigma)= 5.2904300885
SigmaSS, D(norm sigma)= -1.9143885099
SigmaSS, D(norm sigma)= -11.3443224786
SigmaSS, D(norm sigma)= 0.6097219306
Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) 0.000331233014845 -0.000081506976767 0.000098492399197
1 ( 1) 0.003327435698728 -0.001109148463696 -0.000372205785023
2 ( 2) 0.004209761525795 0.002596516476920 -0.004787782580702
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) 0.701974084432581 -0.074002175331664 -0.026398148496665 0.016617102370119 0.023340967169387 0.010268539142347 -0.002546231033567 -0.006273014034207
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) 0.003471738601233 0.003871485219605
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) -0.000442656575958 0.000027451912904 -0.000199981421453
1 ( 1) 0.009067225591644 0.010199703356046 0.002542035602543
2 ( 2) -0.001965878057244 -0.013904166470091 0.009936107988474
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) 0.077585302360355 0.687862210830490 0.132737882198118 0.023996513690806 0.008439574048038 -0.034162552645583 0.011152486112588 0.014883664660880
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) -0.022654886694319 -0.006678778056192
resetting norm
Iter=1 L=2 resetting norm
SigmaSS, D(norm sigma)= 0.4277833070
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.2013600220
WabejDS, D(norm sigma)= 0.0206444224
WnmjeDS, D(norm sigma)= 0.0006895186
WbmfeDS, D(norm sigma)= -0.0005312302
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.0375052376
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.0980783424
WabejDS, D(norm sigma)= 0.0248457567
WnmjeDS, D(norm sigma)= 0.0003259893
WbmfeDS, D(norm sigma)= -0.0002545206
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
The G Matrix
0 1
0 0.427783306994233 -0.001922379729700
1 0.000000000000000 1.037503456593195
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.4893171741663
Norm of residual vector 0 after precondition 0.4893171741663
1 0.4277833070 4.28e-01 4.89e-01 N
Norm of residual vector af preconditioning 0.1838152855217
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.5200648389949
Norm of residual vector 1 after precondition 0.5200648389949
2 1.0375034566 1.04e+00 5.20e-01 N
Norm of residual vector af preconditioning 0.1845384213810
Norm of final new C in schmidt_add(): 0.999999999999998
Iter=2 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.0000014375
FSD , D(norm sigma)= 0.0022575486
WamefSD, D(norm sigma)= 0.0836924475
WmnieSD, D(norm sigma)= 0.4274927285
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= -0.0000000000
WnmjeDS, D(norm sigma)= -0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
FDD_Fbe, D(norm sigma)= 1.2786422828
FDD_Fmj, D(norm sigma)= 1.3127968761
WmnijDD, D(norm sigma)= 0.6513825341
WabefDD, D(norm sigma)= 0.3771827080
WmbejDD, D(norm sigma)= -1.4495516772
WmnefDD XAF, D(norm sigma)= 0.0200246831
WmnefDD XLI, D(norm sigma)= 0.0007231658
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.0000120704
FSD , D(norm sigma)= 0.0018328677
WamefSD, D(norm sigma)= 0.2187628328
WmnieSD, D(norm sigma)= 0.3303626579
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= -0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
FDD_Fbe, D(norm sigma)= 2.1046815062
FDD_Fmj, D(norm sigma)= 1.3830108515
WmnijDD, D(norm sigma)= 0.6575566774
WabefDD, D(norm sigma)= 0.6143461356
WmbejDD, D(norm sigma)= -1.8376346780
WmnefDD XAF, D(norm sigma)= 0.0134659783
WmnefDD XLI, D(norm sigma)= 0.0008021761
resetting norm
The G Matrix
0 1 2 3
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0651606314634
Norm of residual vector 0 after precondition 0.0651606314634
1 0.3226103610 -1.05e-01 6.52e-02 N
Norm of residual vector af preconditioning 0.0191341703482
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0958202819452
Norm of residual vector 1 after precondition 0.0958202819452
2 0.9258312246 -1.12e-01 9.58e-02 N
Norm of residual vector af preconditioning 0.0423218317454
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=3 L=6 resetting norm
SigmaSS, D(norm sigma)= 1.0319604601
FSD , D(norm sigma)= 0.0007697588
WamefSD, D(norm sigma)= -0.0738929546
WmnieSD, D(norm sigma)= 0.1227542700
WmaijDS, D(norm sigma)= 0.0225576147
WabejDS, D(norm sigma)= -0.0055339859
WnmjeDS, D(norm sigma)= -0.0000326653
WbmfeDS, D(norm sigma)= -0.0000598406
FDD_Fbe, D(norm sigma)= 1.3115552236
FDD_Fmj, D(norm sigma)= 1.3470372111
WmnijDD, D(norm sigma)= 0.5335628157
WabefDD, D(norm sigma)= 0.3581483617
WmbejDD, D(norm sigma)= -1.5231946122
WmnefDD XAF, D(norm sigma)= 0.0028890288
WmnefDD XLI, D(norm sigma)= 0.0008707941
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.1194279015
FSD , D(norm sigma)= 0.0002855397
WamefSD, D(norm sigma)= -0.0189969678
WmnieSD, D(norm sigma)= 0.0614718399
WmaijDS, D(norm sigma)= 0.0515470988
WabejDS, D(norm sigma)= -0.0064225637
WnmjeDS, D(norm sigma)= -0.0003665898
WbmfeDS, D(norm sigma)= -0.0004869721
FDD_Fbe, D(norm sigma)= 0.8753483090
FDD_Fmj, D(norm sigma)= 0.8696727639
WmnijDD, D(norm sigma)= 0.3826917054
WabefDD, D(norm sigma)= 0.2759761090
WmbejDD, D(norm sigma)= -1.0993233603
WmnefDD XAF, D(norm sigma)= 0.0026806528
WmnefDD XLI, D(norm sigma)= 0.0002210608
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
5
0 -0.020739108858718
1 0.041631413436258
2 -0.100083995459425
3 0.474919435022385
4 -0.051473317865884
5 2.068538511785207
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0171474220118
Norm of residual vector 0 after precondition 0.0171474220118
1 0.3212761279 -1.33e-03 1.71e-02 N
Norm of residual vector af preconditioning 0.0050766336313
Norm of final new C in schmidt_add(): 0.999999999999997
Norm of residual vector 1 before precondition 0.0421706273675
Norm of residual vector 1 after precondition 0.0421706273675
2 0.9210735207 -4.76e-03 4.22e-02 N
Norm of residual vector af preconditioning 0.0177069247321
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=4 L=8 resetting norm
SigmaSS, D(norm sigma)= 0.8984753057
FSD , D(norm sigma)= 0.0003192370
WamefSD, D(norm sigma)= 0.0808487140
WmnieSD, D(norm sigma)= 0.0539381526
WmaijDS, D(norm sigma)= 0.0143003458
WabejDS, D(norm sigma)= -0.0018583675
WnmjeDS, D(norm sigma)= -0.0000133033
WbmfeDS, D(norm sigma)= -0.0000364614
FDD_Fbe, D(norm sigma)= 1.5591206626
FDD_Fmj, D(norm sigma)= 1.5134557045
WmnijDD, D(norm sigma)= 0.5639778582
WabefDD, D(norm sigma)= 0.4300652212
WmbejDD, D(norm sigma)= -1.5075518090
WmnefDD XAF, D(norm sigma)= 0.0019672261
WmnefDD XLI, D(norm sigma)= 0.0007121729
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.3006738961
FSD , D(norm sigma)= 0.0002832066
WamefSD, D(norm sigma)= 0.0140050591
WmnieSD, D(norm sigma)= 0.0400822739
WmaijDS, D(norm sigma)= 0.0365924546
WabejDS, D(norm sigma)= -0.0003429835
WnmjeDS, D(norm sigma)= -0.0000097165
WbmfeDS, D(norm sigma)= -0.0003819747
FDD_Fbe, D(norm sigma)= 1.2648988037
FDD_Fmj, D(norm sigma)= 1.1874264665
WmnijDD, D(norm sigma)= 0.4653136484
WabefDD, D(norm sigma)= 0.3432770082
WmbejDD, D(norm sigma)= -1.1915102007
WmnefDD XAF, D(norm sigma)= 0.0029895040
WmnefDD XLI, D(norm sigma)= 0.0000803634
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
5 6 7
0 -0.020739108858718 0.080639761033828 0.022161959587978
1 0.041631413436258 -0.013883132077784 0.022395710421920
2 -0.100083995459425 0.281064135138074 0.108478624326718
3 0.474919435022385 -0.094772936699433 -0.051255869716425
4 -0.051473317865884 -0.883102647782379 0.184023085405184
5 2.068538511785207 0.052278875139049 -0.943528864703087
6 0.052801715683291 2.794259049242156 -0.250711939625673
7 -0.939740351011774 -0.246872231363203 2.813173022995220
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0038113149756
Norm of residual vector 0 after precondition 0.0038113149756
1 0.3212160455 -6.01e-05 3.81e-03 N
Norm of residual vector af preconditioning 0.0009586915982
Norm of final new C in schmidt_add(): 0.999999999999998
Norm of residual vector 1 before precondition 0.0194093792186
Norm of residual vector 1 after precondition 0.0194093792186
2 0.9199760182 -1.10e-03 1.94e-02 N
Norm of residual vector af preconditioning 0.0073249565218
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=5 L=10 resetting norm
SigmaSS, D(norm sigma)= 0.6862571956
FSD , D(norm sigma)= 0.0000074870
WamefSD, D(norm sigma)= 0.0480103801
WmnieSD, D(norm sigma)= -0.0029514882
WmaijDS, D(norm sigma)= 0.0182572641
WabejDS, D(norm sigma)= -0.0015740540
WnmjeDS, D(norm sigma)= -0.0000117572
WbmfeDS, D(norm sigma)= -0.0002095170
FDD_Fbe, D(norm sigma)= 1.9828641882
FDD_Fmj, D(norm sigma)= 1.8946540650
WmnijDD, D(norm sigma)= 0.6228328480
WabefDD, D(norm sigma)= 0.4598019861
WmbejDD, D(norm sigma)= -1.4769443819
WmnefDD XAF, D(norm sigma)= 0.0016696141
WmnefDD XLI, D(norm sigma)= 0.0005019328
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.9004228461
FSD , D(norm sigma)= -0.0001378363
WamefSD, D(norm sigma)= 0.0413393621
WmnieSD, D(norm sigma)= -0.0111263395
WmaijDS, D(norm sigma)= 0.0196500981
WabejDS, D(norm sigma)= -0.0025720395
WnmjeDS, D(norm sigma)= -0.0000807223
WbmfeDS, D(norm sigma)= -0.0000660708
FDD_Fbe, D(norm sigma)= 1.7391008116
FDD_Fmj, D(norm sigma)= 1.5497074825
WmnijDD, D(norm sigma)= 0.5668556755
WabefDD, D(norm sigma)= 0.4238303376
WmbejDD, D(norm sigma)= -1.5189220147
WmnefDD XAF, D(norm sigma)= 0.0034330236
WmnefDD XLI, D(norm sigma)= 0.0013597780
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0007597846626
Norm of residual vector 0 after precondition 0.0007597846626
1 0.3212174805 1.44e-06 7.60e-04 N
Norm of residual vector af preconditioning 0.0001973780343
Norm of final new C in schmidt_add(): 0.999999999999998
Norm of residual vector 1 before precondition 0.0072401549292
Norm of residual vector 1 after precondition 0.0072401549292
2 0.9197144447 -2.62e-04 7.24e-03 N
Norm of residual vector af preconditioning 0.0026891183873
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=6 L=12 resetting norm
SigmaSS, D(norm sigma)= 0.5256761678
FSD , D(norm sigma)= 0.0003635681
WamefSD, D(norm sigma)= -0.0034807561
WmnieSD, D(norm sigma)= 0.0712608226
WmaijDS, D(norm sigma)= 0.0110318911
WabejDS, D(norm sigma)= 0.0004065959
WnmjeDS, D(norm sigma)= -0.0000171157
WbmfeDS, D(norm sigma)= -0.0000691640
FDD_Fbe, D(norm sigma)= 1.9135839180
FDD_Fmj, D(norm sigma)= 2.0313496479
WmnijDD, D(norm sigma)= 0.6995996439
WabefDD, D(norm sigma)= 0.4900607457
WmbejDD, D(norm sigma)= -1.4571723946
WmnefDD XAF, D(norm sigma)= 0.0015785207
WmnefDD XLI, D(norm sigma)= 0.0001066927
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.1564690605
FSD , D(norm sigma)= 0.0002393906
WamefSD, D(norm sigma)= -0.0099510238
WmnieSD, D(norm sigma)= 0.0482170614
WmaijDS, D(norm sigma)= 0.0321275633
WabejDS, D(norm sigma)= 0.0042893929
WnmjeDS, D(norm sigma)= 0.0000173322
WbmfeDS, D(norm sigma)= -0.0002256920
FDD_Fbe, D(norm sigma)= 1.3347467153
FDD_Fmj, D(norm sigma)= 1.4318544201
WmnijDD, D(norm sigma)= 0.5301911647
WabefDD, D(norm sigma)= 0.3589520066
WmbejDD, D(norm sigma)= -1.2084083765
WmnefDD XAF, D(norm sigma)= 0.0016863609
WmnefDD XLI, D(norm sigma)= 0.0004701028
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
10 11
0 -0.034480595207499 -0.001083905357506
1 -0.014632503988079 0.003899706724015
2 -0.145695766680717 0.020711500104098
3 -0.020674782109429 0.014877122061412
4 0.117331359222368 0.166801479070490
5 0.038235906972582 0.152329814015436
6 -0.092425733100184 -0.227906301729381
7 -0.049687741782338 -0.112035422681920
8 1.001106403306555 -0.368799841748758
9 -0.060134768842824 0.808483129882927
10 3.198902523821866 -0.245246481353437
11 -0.242597702080519 2.884676451890548
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0001694535923
Norm of residual vector 0 after precondition 0.0001694535923
1 0.3212184104 9.30e-07 1.69e-04 N
Norm of residual vector af preconditioning 0.0000460502585
Norm of final new C in schmidt_add(): 1.000000000000002
Norm of residual vector 1 before precondition 0.0023809262629
Norm of residual vector 1 after precondition 0.0023809262629
2 0.9196843713 -3.01e-05 2.38e-03 N
Norm of residual vector af preconditioning 0.0007582171291
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=7 L=14 resetting norm
SigmaSS, D(norm sigma)= 0.6336446948
FSD , D(norm sigma)= 0.0002153199
WamefSD, D(norm sigma)= 0.0663241997
WmnieSD, D(norm sigma)= 0.0491165785
WmaijDS, D(norm sigma)= 0.0108878054
WabejDS, D(norm sigma)= 0.0017809427
WnmjeDS, D(norm sigma)= -0.0000370058
WbmfeDS, D(norm sigma)= -0.0001269801
FDD_Fbe, D(norm sigma)= 1.7965375576
FDD_Fmj, D(norm sigma)= 1.8284731293
WmnijDD, D(norm sigma)= 0.6393092465
WabefDD, D(norm sigma)= 0.4530934752
WmbejDD, D(norm sigma)= -1.5345108285
WmnefDD XAF, D(norm sigma)= 0.0021974167
WmnefDD XLI, D(norm sigma)= 0.0010380150
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.6263464455
FSD , D(norm sigma)= -0.0001172166
WamefSD, D(norm sigma)= 0.0029293973
WmnieSD, D(norm sigma)= 0.0066068758
WmaijDS, D(norm sigma)= 0.0136580673
WabejDS, D(norm sigma)= -0.0029628753
WnmjeDS, D(norm sigma)= -0.0000164779
WbmfeDS, D(norm sigma)= -0.0000899374
FDD_Fbe, D(norm sigma)= 1.9182599207
FDD_Fmj, D(norm sigma)= 1.8793626526
WmnijDD, D(norm sigma)= 0.6836273548
WabefDD, D(norm sigma)= 0.4546398380
WmbejDD, D(norm sigma)= -1.4549424727
WmnefDD XAF, D(norm sigma)= 0.0030662172
WmnefDD XLI, D(norm sigma)= 0.0001825775
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
12 -0.031379225249364 -0.003296484882971 -0.153803334520256 0.023955615213707 -0.017503559894288
13 0.021260533343178 0.044676909421497 0.106740274068148 0.208900727311793 0.017812501709446
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
12 0.030078749127724 -0.240690000478280 -0.091852405627840 -0.324036983813998 -0.113018276505655
13 0.056682281308445 -0.096951194594939 0.099411989381445 0.086733227453501 0.034735887080075
10 11 12 13
0 -0.034480595207499 -0.001083905357506 -0.035188401946611 0.021891119294500
1 -0.014632503988079 0.003899706724015 -0.005435568776917 0.048478372617150
2 -0.145695766680717 0.020711500104098 -0.153662160735646 0.104580169671908
3 -0.020674782109429 0.014877122061412 0.025388109897419 0.211309189333713
4 0.117331359222368 0.166801479070490 -0.014979151862181 0.019886589467541
5 0.038235906972582 0.152329814015436 0.027516291321339 0.056793298777241
6 -0.092425733100184 -0.227906301729381 -0.242529830721640 -0.098469879968770
7 -0.049687741782338 -0.112035422681920 -0.093944449163193 0.090129768367622
8 1.001106403306555 -0.368799841748758 -0.324026699907252 0.085859297835112
9 -0.060134768842824 0.808483129882927 -0.111234811876986 0.033892259025280
10 3.198902523821866 -0.245246481353437 0.890887290298174 0.277195104861448
11 -0.242597702080519 2.884676451890548 -0.154227189162802 -0.906862328386885
12 0.891340490551458 -0.152581884522128 3.014315312016359 0.231505508115633
13 0.276665468978031 -0.895775214354650 0.232118893420404 3.190202945716702
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000388603027
Norm of residual vector 0 after precondition 0.0000388603027
1 0.3212184778 6.73e-08 3.89e-05 N
Norm of residual vector af preconditioning 0.0000093880271
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0007417703346
Norm of residual vector 1 after precondition 0.0007417703346
2 0.9196776263 -6.75e-06 7.42e-04 N
Norm of residual vector af preconditioning 0.0002616393993
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=8 L=16 resetting norm
SigmaSS, D(norm sigma)= 0.8828494160
FSD , D(norm sigma)= 0.0001513745
WamefSD, D(norm sigma)= 0.0478193819
WmnieSD, D(norm sigma)= 0.0612542721
WmaijDS, D(norm sigma)= 0.0147019008
WabejDS, D(norm sigma)= 0.0035101244
WnmjeDS, D(norm sigma)= -0.0000735658
WbmfeDS, D(norm sigma)= -0.0002997055
FDD_Fbe, D(norm sigma)= 1.9454088563
FDD_Fmj, D(norm sigma)= 2.0867319651
WmnijDD, D(norm sigma)= 0.5890196890
WabefDD, D(norm sigma)= 0.3902427880
WmbejDD, D(norm sigma)= -1.4948909387
WmnefDD XAF, D(norm sigma)= 0.0013175812
WmnefDD XLI, D(norm sigma)= 0.0001942227
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.7184612247
FSD , D(norm sigma)= 0.0000876413
WamefSD, D(norm sigma)= 0.0214160194
WmnieSD, D(norm sigma)= -0.0061326605
WmaijDS, D(norm sigma)= 0.0132728211
WabejDS, D(norm sigma)= -0.0005394353
WnmjeDS, D(norm sigma)= -0.0000177054
WbmfeDS, D(norm sigma)= -0.0001842698
FDD_Fbe, D(norm sigma)= 2.0179024407
FDD_Fmj, D(norm sigma)= 1.9700651105
WmnijDD, D(norm sigma)= 0.6112552583
WabefDD, D(norm sigma)= 0.4109902523
WmbejDD, D(norm sigma)= -1.4928706627
WmnefDD XAF, D(norm sigma)= 0.0015767914
WmnefDD XLI, D(norm sigma)= 0.0005463768
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
12 -0.031379225249364 -0.003296484882971 -0.153803334520256 0.023955615213707 -0.017503559894288
13 0.021260533343178 0.044676909421497 0.106740274068148 0.208900727311793 0.017812501709446
14 0.001185073123984 0.039890975202157 -0.005146618705517 0.229933373636949 -0.149797422791513
15 -0.019398584030427 0.022669148713971 -0.106950449730317 0.131433156466154 -0.229091165111412
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
12 0.030078749127724 -0.240690000478280 -0.091852405627840 -0.324036983813998 -0.113018276505655
13 0.056682281308445 -0.096951194594939 0.099411989381445 0.086733227453501 0.034735887080075
14 0.158100062833340 0.007404445416951 -0.173652430204628 -0.303237385299422 -0.004731258584265
15 -0.055170552548391 0.289795338489960 0.300179482861905 0.131008678759765 0.593004830255588
10 11 12 13 14
0 -0.034480595207499 -0.001083905357506 -0.035188401946611 0.021891119294500 -0.000913467312565
1 -0.014632503988079 0.003899706724015 -0.005435568776917 0.048478372617150 0.039242907483786
2 -0.145695766680717 0.020711500104098 -0.153662160735646 0.104580169671908 -0.009509979970572
3 -0.020674782109429 0.014877122061412 0.025388109897419 0.211309189333713 0.233998812926257
4 0.117331359222368 0.166801479070490 -0.014979151862181 0.019886589467541 -0.153371176152257
5 0.038235906972582 0.152329814015436 0.027516291321339 0.056793298777241 0.159068795354698
6 -0.092425733100184 -0.227906301729381 -0.242529830721640 -0.098469879968770 0.008921033607306
7 -0.049687741782338 -0.112035422681920 -0.093944449163193 0.090129768367622 -0.176339614003458
8 1.001106403306555 -0.368799841748758 -0.324026699907252 0.085859297835112 -0.304613631930128
9 -0.060134768842824 0.808483129882927 -0.111234811876986 0.033892259025280 -0.003055021597703
10 3.198902523821866 -0.245246481353437 0.890887290298174 0.277195104861448 -0.290640164574166
11 -0.242597702080519 2.884676451890548 -0.154227189162802 -0.906862328386885 0.015566248775838
12 0.891340490551458 -0.152581884522128 3.014315312016359 0.231505508115633 0.927904688945867
13 0.276665468978031 -0.895775214354650 0.232118893420404 3.190202945716702 0.126674054680334
14 -0.288399526065225 0.015597531363587 0.930918294043692 0.129800328241712 3.438998714760090
15 0.183205605287679 0.377853319586322 0.122051220676214 0.729088465430480 -0.092194943961248
15
0 -0.020096036192831
1 0.023774790846104
2 -0.105995073242912
3 0.130595419458373
4 -0.226773243430270
5 -0.059209200484343
6 0.288189329867413
7 0.302810791797036
8 0.130951063100181
9 0.596410168488637
10 0.181445173442991
11 0.380849834717574
12 0.120324597662985
13 0.727442546252918
14 -0.092915463622449
15 3.326341102573851
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000068524603
Norm of residual vector 0 after precondition 0.0000068524603
1 0.3212184621 -1.57e-08 6.85e-06 N
Norm of residual vector af preconditioning 0.0000016658560
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0002226678595
Norm of residual vector 1 after precondition 0.0002226678595
2 0.9196779244 2.98e-07 2.23e-04 N
Norm of residual vector af preconditioning 0.0000651311818
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=9 L=18 resetting norm
SigmaSS, D(norm sigma)= 0.9273105937
FSD , D(norm sigma)= 0.0000905590
WamefSD, D(norm sigma)= 0.0694552056
WmnieSD, D(norm sigma)= 0.0264985595
WmaijDS, D(norm sigma)= 0.0204449533
WabejDS, D(norm sigma)= 0.0026512952
WnmjeDS, D(norm sigma)= 0.0000147138
WbmfeDS, D(norm sigma)= -0.0001599310
FDD_Fbe, D(norm sigma)= 1.6319370126
FDD_Fmj, D(norm sigma)= 2.1017817211
WmnijDD, D(norm sigma)= 0.5776519658
WabefDD, D(norm sigma)= 0.3720056198
WmbejDD, D(norm sigma)= -1.4188874503
WmnefDD XAF, D(norm sigma)= 0.0013695263
WmnefDD XLI, D(norm sigma)= 0.0004687333
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.8215156061
FSD , D(norm sigma)= 0.0003088115
WamefSD, D(norm sigma)= 0.0210776398
WmnieSD, D(norm sigma)= 0.0669378007
WmaijDS, D(norm sigma)= 0.0129613207
WabejDS, D(norm sigma)= -0.0001320745
WnmjeDS, D(norm sigma)= -0.0000371332
WbmfeDS, D(norm sigma)= -0.0001005177
FDD_Fbe, D(norm sigma)= 1.7585282108
FDD_Fmj, D(norm sigma)= 1.9578300763
WmnijDD, D(norm sigma)= 0.5934413750
WabefDD, D(norm sigma)= 0.3749248253
WmbejDD, D(norm sigma)= -1.4569100322
WmnefDD XAF, D(norm sigma)= 0.0017586262
WmnefDD XLI, D(norm sigma)= 0.0000831003
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
12 -0.031379225249364 -0.003296484882971 -0.153803334520256 0.023955615213707 -0.017503559894288
13 0.021260533343178 0.044676909421497 0.106740274068148 0.208900727311793 0.017812501709446
14 0.001185073123984 0.039890975202157 -0.005146618705517 0.229933373636949 -0.149797422791513
15 -0.019398584030427 0.022669148713971 -0.106950449730317 0.131433156466154 -0.229091165111412
16 0.015721290720523 -0.004873445303910 0.081782901910097 -0.038473986244945 0.065682018495779
17 -0.005443734486648 -0.014043975709349 -0.030525903064261 -0.058275199792869 -0.046712695084049
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
12 0.030078749127724 -0.240690000478280 -0.091852405627840 -0.324036983813998 -0.113018276505655
13 0.056682281308445 -0.096951194594939 0.099411989381445 0.086733227453501 0.034735887080075
14 0.158100062833340 0.007404445416951 -0.173652430204628 -0.303237385299422 -0.004731258584265
15 -0.055170552548391 0.289795338489960 0.300179482861905 0.131008678759765 0.593004830255588
16 0.023150235583848 0.031797166493354 -0.025261059713819 -0.037414014261335 0.003641368703277
17 -0.006075781358079 0.141361951396560 0.029849633631537 0.158859224013686 0.201361608415485
10 11 12 13 14
0 -0.034480595207499 -0.001083905357506 -0.035188401946611 0.021891119294500 -0.000913467312565
1 -0.014632503988079 0.003899706724015 -0.005435568776917 0.048478372617150 0.039242907483786
2 -0.145695766680717 0.020711500104098 -0.153662160735646 0.104580169671908 -0.009509979970572
3 -0.020674782109429 0.014877122061412 0.025388109897419 0.211309189333713 0.233998812926257
4 0.117331359222368 0.166801479070490 -0.014979151862181 0.019886589467541 -0.153371176152257
5 0.038235906972582 0.152329814015436 0.027516291321339 0.056793298777241 0.159068795354698
6 -0.092425733100184 -0.227906301729381 -0.242529830721640 -0.098469879968770 0.008921033607306
7 -0.049687741782338 -0.112035422681920 -0.093944449163193 0.090129768367622 -0.176339614003458
8 1.001106403306555 -0.368799841748758 -0.324026699907252 0.085859297835112 -0.304613631930128
9 -0.060134768842824 0.808483129882927 -0.111234811876986 0.033892259025280 -0.003055021597703
10 3.198902523821866 -0.245246481353437 0.890887290298174 0.277195104861448 -0.290640164574166
11 -0.242597702080519 2.884676451890548 -0.154227189162802 -0.906862328386885 0.015566248775838
12 0.891340490551458 -0.152581884522128 3.014315312016359 0.231505508115633 0.927904688945867
13 0.276665468978031 -0.895775214354650 0.232118893420404 3.190202945716702 0.126674054680334
14 -0.288399526065225 0.015597531363587 0.930918294043692 0.129800328241712 3.438998714760090
15 0.183205605287679 0.377853319586322 0.122051220676214 0.729088465430480 -0.092194943961248
16 -0.240748654156796 0.048645392567433 -0.189408242897156 0.013754079171266 0.839340809189946
17 0.044251654239648 0.333115225918334 -0.023990606893200 -0.322416174612716 0.099031793459987
15 16 17
0 -0.020096036192831 0.021869103245370 -0.002461568544037
1 0.023774790846104 -0.009844457466500 -0.014962187266856
2 -0.105995073242912 0.080794617915559 -0.029997560996709
3 0.130595419458373 -0.039384292955008 -0.054549257940216
4 -0.226773243430270 0.065173641975065 -0.046647521948683
5 -0.059209200484343 0.021367578668196 -0.001120226674062
6 0.288189329867413 0.032154288845525 0.140070692074953
7 0.302810791797036 -0.024784178842446 0.033757894477877
8 0.130951063100181 -0.037392653632396 0.160535423312819
9 0.596410168488637 0.004410604663411 0.198642154799745
10 0.181445173442991 -0.240497723502732 0.043841628715068
11 0.380849834717574 0.047469081530221 0.338059264110994
12 0.120324597662985 -0.190724506187684 -0.023636104411603
13 0.727442546252918 0.011162611848173 -0.319833762027672
14 -0.092915463622449 0.839359748446690 0.098726487051138
15 3.326341102573851 -0.098418022268352 0.751454299537943
16 -0.102148447709410 3.158417135265608 0.015713654294632
17 0.753229757281550 0.016599226080033 3.199031978006582
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000013744497
Norm of residual vector 0 after precondition 0.0000013744497
1 0.3212184521 -1.00e-08 1.37e-06 N
Norm of residual vector af preconditioning 0.0000003234805
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0000593969409
Norm of residual vector 1 after precondition 0.0000593969409
2 0.9196777840 -1.40e-07 5.94e-05 N
Norm of residual vector af preconditioning 0.0000204281078
Norm of final new C in schmidt_add(): 1.000000000000003
Iter=10 L=20 resetting norm
SigmaSS, D(norm sigma)= 1.0006575849
FSD , D(norm sigma)= 0.0001919689
WamefSD, D(norm sigma)= 0.0485221793
WmnieSD, D(norm sigma)= 0.0633272972
WmaijDS, D(norm sigma)= 0.0146124896
WabejDS, D(norm sigma)= 0.0012204330
WnmjeDS, D(norm sigma)= -0.0000153336
WbmfeDS, D(norm sigma)= -0.0001143502
FDD_Fbe, D(norm sigma)= 1.7778753321
FDD_Fmj, D(norm sigma)= 2.2843663210
WmnijDD, D(norm sigma)= 0.6444958626
WabefDD, D(norm sigma)= 0.3946862192
WmbejDD, D(norm sigma)= -1.3667693226
WmnefDD XAF, D(norm sigma)= 0.0018757905
WmnefDD XLI, D(norm sigma)= 0.0002653838
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 1.0063058231
FSD , D(norm sigma)= 0.0003479862
WamefSD, D(norm sigma)= 0.0098880949
WmnieSD, D(norm sigma)= 0.0710452498
WmaijDS, D(norm sigma)= 0.0245997384
WabejDS, D(norm sigma)= 0.0010052191
WnmjeDS, D(norm sigma)= -0.0001116968
WbmfeDS, D(norm sigma)= -0.0001364552
FDD_Fbe, D(norm sigma)= 1.6066789640
FDD_Fmj, D(norm sigma)= 1.4860217350
WmnijDD, D(norm sigma)= 0.5241628403
WabefDD, D(norm sigma)= 0.3670371824
WmbejDD, D(norm sigma)= -1.3468177361
WmnefDD XAF, D(norm sigma)= 0.0018236113
WmnefDD XLI, D(norm sigma)= 0.0002039857
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
12 -0.031379225249364 -0.003296484882971 -0.153803334520256 0.023955615213707 -0.017503559894288
13 0.021260533343178 0.044676909421497 0.106740274068148 0.208900727311793 0.017812501709446
14 0.001185073123984 0.039890975202157 -0.005146618705517 0.229933373636949 -0.149797422791513
15 -0.019398584030427 0.022669148713971 -0.106950449730317 0.131433156466154 -0.229091165111412
16 0.015721290720523 -0.004873445303910 0.081782901910097 -0.038473986244945 0.065682018495779
17 -0.005443734486648 -0.014043975709349 -0.030525903064261 -0.058275199792869 -0.046712695084049
18 -0.011918799372851 0.001362069317365 -0.058811485600410 0.016272624803555 -0.042025187493031
19 -0.009310541717986 -0.016499335951306 -0.053541775204256 -0.040442127761633 -0.072943128814956
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
12 0.030078749127724 -0.240690000478280 -0.091852405627840 -0.324036983813998 -0.113018276505655
13 0.056682281308445 -0.096951194594939 0.099411989381445 0.086733227453501 0.034735887080075
14 0.158100062833340 0.007404445416951 -0.173652430204628 -0.303237385299422 -0.004731258584265
15 -0.055170552548391 0.289795338489960 0.300179482861905 0.131008678759765 0.593004830255588
16 0.023150235583848 0.031797166493354 -0.025261059713819 -0.037414014261335 0.003641368703277
17 -0.006075781358079 0.141361951396560 0.029849633631537 0.158859224013686 0.201361608415485
18 -0.008360822163694 0.064261064900865 -0.013872156671811 0.102996187522265 -0.114440633446213
19 0.092613272706674 0.105980573719257 -0.183296124239612 0.179722414920633 -0.068521709711809
10 11 12 13 14
0 -0.034480595207499 -0.001083905357506 -0.035188401946611 0.021891119294500 -0.000913467312565
1 -0.014632503988079 0.003899706724015 -0.005435568776917 0.048478372617150 0.039242907483786
2 -0.145695766680717 0.020711500104098 -0.153662160735646 0.104580169671908 -0.009509979970572
3 -0.020674782109429 0.014877122061412 0.025388109897419 0.211309189333713 0.233998812926257
4 0.117331359222368 0.166801479070490 -0.014979151862181 0.019886589467541 -0.153371176152257
5 0.038235906972582 0.152329814015436 0.027516291321339 0.056793298777241 0.159068795354698
6 -0.092425733100184 -0.227906301729381 -0.242529830721640 -0.098469879968770 0.008921033607306
7 -0.049687741782338 -0.112035422681920 -0.093944449163193 0.090129768367622 -0.176339614003458
8 1.001106403306555 -0.368799841748758 -0.324026699907252 0.085859297835112 -0.304613631930128
9 -0.060134768842824 0.808483129882927 -0.111234811876986 0.033892259025280 -0.003055021597703
10 3.198902523821866 -0.245246481353437 0.890887290298174 0.277195104861448 -0.290640164574166
11 -0.242597702080519 2.884676451890548 -0.154227189162802 -0.906862328386885 0.015566248775838
12 0.891340490551458 -0.152581884522128 3.014315312016359 0.231505508115633 0.927904688945867
13 0.276665468978031 -0.895775214354650 0.232118893420404 3.190202945716702 0.126674054680334
14 -0.288399526065225 0.015597531363587 0.930918294043692 0.129800328241712 3.438998714760090
15 0.183205605287679 0.377853319586322 0.122051220676214 0.729088465430480 -0.092194943961248
16 -0.240748654156796 0.048645392567433 -0.189408242897156 0.013754079171266 0.839340809189946
17 0.044251654239648 0.333115225918334 -0.023990606893200 -0.322416174612716 0.099031793459987
18 0.151362576260419 -0.187396128146797 0.240155755366626 0.053004976095691 0.226772264971803
19 0.204016324579649 0.027085784342483 0.117646260250705 -0.432269757054533 0.207592497157092
15 16 17 18 19
0 -0.020096036192831 0.021869103245370 -0.002461568544037 -0.013559712845520 -0.006393564954166
1 0.023774790846104 -0.009844457466500 -0.014962187266856 0.001055361902834 -0.018420727618455
2 -0.105995073242912 0.080794617915559 -0.029997560996709 -0.058156101221741 -0.052235078072305
3 0.130595419458373 -0.039384292955008 -0.054549257940216 0.016131704695889 -0.036880199557672
4 -0.226773243430270 0.065173641975065 -0.046647521948683 -0.042384153269810 -0.075131667761580
5 -0.059209200484343 0.021367578668196 -0.001120226674062 -0.009220938764658 0.097522653150385
6 0.288189329867413 0.032154288845525 0.140070692074953 0.064331237149745 0.106830484449993
7 0.302810791797036 -0.024784178842446 0.033757894477877 -0.013879287202783 -0.183921600021816
8 0.130951063100181 -0.037392653632396 0.160535423312819 0.105073326120386 0.180570834424370
9 0.596410168488637 0.004410604663411 0.198642154799745 -0.114719048622738 -0.075385035065175
10 0.181445173442991 -0.240497723502732 0.043841628715068 0.152641432259045 0.201807232069540
11 0.380849834717574 0.047469081530221 0.338059264110994 -0.187715629286387 0.031685215331364
12 0.120324597662985 -0.190724506187684 -0.023636104411603 0.240191519040109 0.118206187751409
13 0.727442546252918 0.011162611848173 -0.319833762027672 0.056860739870170 -0.425805383639371
14 -0.092915463622449 0.839359748446690 0.098726487051138 0.224642279916936 0.209523708939605
15 3.326341102573851 -0.098418022268352 0.751454299537943 -0.080963510444236 -0.398563292044014
16 -0.102148447709410 3.158417135265608 0.015713654294632 -1.064042623443165 0.307251602285168
17 0.753229757281550 0.016599226080033 3.199031978006582 0.010163310363809 0.840721493409593
18 -0.076890065545668 -1.062630635034989 0.010946001156158 3.422963695251587 -0.170382524631106
19 -0.398377704137933 0.304554593472613 0.843239720458298 -0.168751577714949 2.922378263678570
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000003140572
Norm of residual vector 0 after precondition 0.0000003140572
1 0.3212184514 -7.07e-10 3.14e-07 Y
Norm of residual vector 1 before precondition 0.0000191460168
Norm of residual vector 1 after precondition 0.0000191460168
2 0.9196778030 1.91e-08 1.91e-05 N
Norm of residual vector af preconditioning 0.0000069579811
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=11 L=21 resetting norm
SigmaSS, D(norm sigma)= 1.0523700163
FSD , D(norm sigma)= 0.0003687569
WamefSD, D(norm sigma)= 0.0033439648
WmnieSD, D(norm sigma)= 0.0865988314
WmaijDS, D(norm sigma)= 0.0274641207
WabejDS, D(norm sigma)= 0.0007952935
WnmjeDS, D(norm sigma)= -0.0000182320
WbmfeDS, D(norm sigma)= -0.0001276012
FDD_Fbe, D(norm sigma)= 1.7910098829
FDD_Fmj, D(norm sigma)= 1.6163528067
WmnijDD, D(norm sigma)= 0.5569974386
WabefDD, D(norm sigma)= 0.3810730427
WmbejDD, D(norm sigma)= -1.3423360828
WmnefDD XAF, D(norm sigma)= 0.0032816969
WmnefDD XLI, D(norm sigma)= 0.0003243093
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
12 -0.031379225249364 -0.003296484882971 -0.153803334520256 0.023955615213707 -0.017503559894288
13 0.021260533343178 0.044676909421497 0.106740274068148 0.208900727311793 0.017812501709446
14 0.001185073123984 0.039890975202157 -0.005146618705517 0.229933373636949 -0.149797422791513
15 -0.019398584030427 0.022669148713971 -0.106950449730317 0.131433156466154 -0.229091165111412
16 0.015721290720523 -0.004873445303910 0.081782901910097 -0.038473986244945 0.065682018495779
17 -0.005443734486648 -0.014043975709349 -0.030525903064261 -0.058275199792869 -0.046712695084049
18 -0.011918799372851 0.001362069317365 -0.058811485600410 0.016272624803555 -0.042025187493031
19 -0.009310541717986 -0.016499335951306 -0.053541775204256 -0.040442127761633 -0.072943128814956
20 0.013424940127712 -0.016356994379141 0.065372845507882 -0.117252523762565 0.047125533975429
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
12 0.030078749127724 -0.240690000478280 -0.091852405627840 -0.324036983813998 -0.113018276505655
13 0.056682281308445 -0.096951194594939 0.099411989381445 0.086733227453501 0.034735887080075
14 0.158100062833340 0.007404445416951 -0.173652430204628 -0.303237385299422 -0.004731258584265
15 -0.055170552548391 0.289795338489960 0.300179482861905 0.131008678759765 0.593004830255588
16 0.023150235583848 0.031797166493354 -0.025261059713819 -0.037414014261335 0.003641368703277
17 -0.006075781358079 0.141361951396560 0.029849633631537 0.158859224013686 0.201361608415485
18 -0.008360822163694 0.064261064900865 -0.013872156671811 0.102996187522265 -0.114440633446213
19 0.092613272706674 0.105980573719257 -0.183296124239612 0.179722414920633 -0.068521709711809
20 -0.094878759074183 0.034473753801192 0.078920038940597 0.083576467975387 -0.009215821841223
10 11 12 13 14
0 -0.034480595207499 -0.001083905357506 -0.035188401946611 0.021891119294500 -0.000913467312565
1 -0.014632503988079 0.003899706724015 -0.005435568776917 0.048478372617150 0.039242907483786
2 -0.145695766680717 0.020711500104098 -0.153662160735646 0.104580169671908 -0.009509979970572
3 -0.020674782109429 0.014877122061412 0.025388109897419 0.211309189333713 0.233998812926257
4 0.117331359222368 0.166801479070490 -0.014979151862181 0.019886589467541 -0.153371176152257
5 0.038235906972582 0.152329814015436 0.027516291321339 0.056793298777241 0.159068795354698
6 -0.092425733100184 -0.227906301729381 -0.242529830721640 -0.098469879968770 0.008921033607306
7 -0.049687741782338 -0.112035422681920 -0.093944449163193 0.090129768367622 -0.176339614003458
8 1.001106403306555 -0.368799841748758 -0.324026699907252 0.085859297835112 -0.304613631930128
9 -0.060134768842824 0.808483129882927 -0.111234811876986 0.033892259025280 -0.003055021597703
10 3.198902523821866 -0.245246481353437 0.890887290298174 0.277195104861448 -0.290640164574166
11 -0.242597702080519 2.884676451890548 -0.154227189162802 -0.906862328386885 0.015566248775838
12 0.891340490551458 -0.152581884522128 3.014315312016359 0.231505508115633 0.927904688945867
13 0.276665468978031 -0.895775214354650 0.232118893420404 3.190202945716702 0.126674054680334
14 -0.288399526065225 0.015597531363587 0.930918294043692 0.129800328241712 3.438998714760090
15 0.183205605287679 0.377853319586322 0.122051220676214 0.729088465430480 -0.092194943961248
16 -0.240748654156796 0.048645392567433 -0.189408242897156 0.013754079171266 0.839340809189946
17 0.044251654239648 0.333115225918334 -0.023990606893200 -0.322416174612716 0.099031793459987
18 0.151362576260419 -0.187396128146797 0.240155755366626 0.053004976095691 0.226772264971803
19 0.204016324579649 0.027085784342483 0.117646260250705 -0.432269757054533 0.207592497157092
20 0.033498417350195 -0.032504211470111 -0.102447010320879 -0.253182501303469 -0.267867779380553
15 16 17 18 19
0 -0.020096036192831 0.021869103245370 -0.002461568544037 -0.013559712845520 -0.006393564954166
1 0.023774790846104 -0.009844457466500 -0.014962187266856 0.001055361902834 -0.018420727618455
2 -0.105995073242912 0.080794617915559 -0.029997560996709 -0.058156101221741 -0.052235078072305
3 0.130595419458373 -0.039384292955008 -0.054549257940216 0.016131704695889 -0.036880199557672
4 -0.226773243430270 0.065173641975065 -0.046647521948683 -0.042384153269810 -0.075131667761580
5 -0.059209200484343 0.021367578668196 -0.001120226674062 -0.009220938764658 0.097522653150385
6 0.288189329867413 0.032154288845525 0.140070692074953 0.064331237149745 0.106830484449993
7 0.302810791797036 -0.024784178842446 0.033757894477877 -0.013879287202783 -0.183921600021816
8 0.130951063100181 -0.037392653632396 0.160535423312819 0.105073326120386 0.180570834424370
9 0.596410168488637 0.004410604663411 0.198642154799745 -0.114719048622738 -0.075385035065175
10 0.181445173442991 -0.240497723502732 0.043841628715068 0.152641432259045 0.201807232069540
11 0.380849834717574 0.047469081530221 0.338059264110994 -0.187715629286387 0.031685215331364
12 0.120324597662985 -0.190724506187684 -0.023636104411603 0.240191519040109 0.118206187751409
13 0.727442546252918 0.011162611848173 -0.319833762027672 0.056860739870170 -0.425805383639371
14 -0.092915463622449 0.839359748446690 0.098726487051138 0.224642279916936 0.209523708939605
15 3.326341102573851 -0.098418022268352 0.751454299537943 -0.080963510444236 -0.398563292044014
16 -0.102148447709410 3.158417135265608 0.015713654294632 -1.064042623443165 0.307251602285168
17 0.753229757281550 0.016599226080033 3.199031978006582 0.010163310363809 0.840721493409593
18 -0.076890065545668 -1.062630635034989 0.010946001156158 3.422963695251587 -0.170382524631106
19 -0.398377704137933 0.304554593472613 0.843239720458298 -0.168751577714949 2.922378263678570
20 -0.478407251616531 -0.104027381143883 -0.355549850400468 -0.652112248740442 0.790991436662718
20
0 0.011325203984418
1 -0.017702745276992
2 0.063663952818555
3 -0.116572524988411
4 0.044409547441242
5 -0.095015226524331
6 0.038280667436421
7 0.082804757310330
8 0.084725279818975
9 -0.012325773626345
10 0.032880743392035
11 -0.022712079999270
12 -0.102423315049722
13 -0.252334624356790
14 -0.267819113822222
15 -0.476337679102406
16 -0.104223398839363
17 -0.354409892963551
18 -0.652152327403474
19 0.794234280031682
20 3.264130835697361
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002725696
Norm of residual vector 0 after precondition 0.0000002725696
1 0.3212184516 1.37e-10 2.73e-07 Y
Norm of residual vector 1 before precondition 0.0000067795114
Norm of residual vector 1 after precondition 0.0000067795114
2 0.9196778030 -8.95e-12 6.78e-06 N
Norm of residual vector af preconditioning 0.0000021059331
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=12 L=22 resetting norm
SigmaSS, D(norm sigma)= 0.9385051560
FSD , D(norm sigma)= 0.0003317790
WamefSD, D(norm sigma)= -0.0027926586
WmnieSD, D(norm sigma)= 0.0982128303
WmaijDS, D(norm sigma)= 0.0255339264
WabejDS, D(norm sigma)= -0.0019272424
WnmjeDS, D(norm sigma)= -0.0001397397
WbmfeDS, D(norm sigma)= -0.0003429274
FDD_Fbe, D(norm sigma)= 1.8943831063
FDD_Fmj, D(norm sigma)= 2.3315535538
WmnijDD, D(norm sigma)= 0.5525167475
WabefDD, D(norm sigma)= 0.3581215359
WmbejDD, D(norm sigma)= -1.3871247255
WmnefDD XAF, D(norm sigma)= 0.0017272140
WmnefDD XLI, D(norm sigma)= 0.0001158603
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
12 -0.031379225249364 -0.003296484882971 -0.153803334520256 0.023955615213707 -0.017503559894288
13 0.021260533343178 0.044676909421497 0.106740274068148 0.208900727311793 0.017812501709446
14 0.001185073123984 0.039890975202157 -0.005146618705517 0.229933373636949 -0.149797422791513
15 -0.019398584030427 0.022669148713971 -0.106950449730317 0.131433156466154 -0.229091165111412
16 0.015721290720523 -0.004873445303910 0.081782901910097 -0.038473986244945 0.065682018495779
17 -0.005443734486648 -0.014043975709349 -0.030525903064261 -0.058275199792869 -0.046712695084049
18 -0.011918799372851 0.001362069317365 -0.058811485600410 0.016272624803555 -0.042025187493031
19 -0.009310541717986 -0.016499335951306 -0.053541775204256 -0.040442127761633 -0.072943128814956
20 0.013424940127712 -0.016356994379141 0.065372845507882 -0.117252523762565 0.047125533975429
21 0.002308283435005 -0.007482618769801 0.001603785390324 -0.028627038655500 -0.058332760063315
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
12 0.030078749127724 -0.240690000478280 -0.091852405627840 -0.324036983813998 -0.113018276505655
13 0.056682281308445 -0.096951194594939 0.099411989381445 0.086733227453501 0.034735887080075
14 0.158100062833340 0.007404445416951 -0.173652430204628 -0.303237385299422 -0.004731258584265
15 -0.055170552548391 0.289795338489960 0.300179482861905 0.131008678759765 0.593004830255588
16 0.023150235583848 0.031797166493354 -0.025261059713819 -0.037414014261335 0.003641368703277
17 -0.006075781358079 0.141361951396560 0.029849633631537 0.158859224013686 0.201361608415485
18 -0.008360822163694 0.064261064900865 -0.013872156671811 0.102996187522265 -0.114440633446213
19 0.092613272706674 0.105980573719257 -0.183296124239612 0.179722414920633 -0.068521709711809
20 -0.094878759074183 0.034473753801192 0.078920038940597 0.083576467975387 -0.009215821841223
21 0.001714510713738 0.021340618716781 -0.041705782719596 -0.026120187968927 -0.003307055943757
10 11 12 13 14
0 -0.034480595207499 -0.001083905357506 -0.035188401946611 0.021891119294500 -0.000913467312565
1 -0.014632503988079 0.003899706724015 -0.005435568776917 0.048478372617150 0.039242907483786
2 -0.145695766680717 0.020711500104098 -0.153662160735646 0.104580169671908 -0.009509979970572
3 -0.020674782109429 0.014877122061412 0.025388109897419 0.211309189333713 0.233998812926257
4 0.117331359222368 0.166801479070490 -0.014979151862181 0.019886589467541 -0.153371176152257
5 0.038235906972582 0.152329814015436 0.027516291321339 0.056793298777241 0.159068795354698
6 -0.092425733100184 -0.227906301729381 -0.242529830721640 -0.098469879968770 0.008921033607306
7 -0.049687741782338 -0.112035422681920 -0.093944449163193 0.090129768367622 -0.176339614003458
8 1.001106403306555 -0.368799841748758 -0.324026699907252 0.085859297835112 -0.304613631930128
9 -0.060134768842824 0.808483129882927 -0.111234811876986 0.033892259025280 -0.003055021597703
10 3.198902523821866 -0.245246481353437 0.890887290298174 0.277195104861448 -0.290640164574166
11 -0.242597702080519 2.884676451890548 -0.154227189162802 -0.906862328386885 0.015566248775838
12 0.891340490551458 -0.152581884522128 3.014315312016359 0.231505508115633 0.927904688945867
13 0.276665468978031 -0.895775214354650 0.232118893420404 3.190202945716702 0.126674054680334
14 -0.288399526065225 0.015597531363587 0.930918294043692 0.129800328241712 3.438998714760090
15 0.183205605287679 0.377853319586322 0.122051220676214 0.729088465430480 -0.092194943961248
16 -0.240748654156796 0.048645392567433 -0.189408242897156 0.013754079171266 0.839340809189946
17 0.044251654239648 0.333115225918334 -0.023990606893200 -0.322416174612716 0.099031793459987
18 0.151362576260419 -0.187396128146797 0.240155755366626 0.053004976095691 0.226772264971803
19 0.204016324579649 0.027085784342483 0.117646260250705 -0.432269757054533 0.207592497157092
20 0.033498417350195 -0.032504211470111 -0.102447010320879 -0.253182501303469 -0.267867779380553
21 -0.193752633204607 0.115842399500950 -0.131444652985350 -0.090947105559928 -0.037556750539530
15 16 17 18 19
0 -0.020096036192831 0.021869103245370 -0.002461568544037 -0.013559712845520 -0.006393564954166
1 0.023774790846104 -0.009844457466500 -0.014962187266856 0.001055361902834 -0.018420727618455
2 -0.105995073242912 0.080794617915559 -0.029997560996709 -0.058156101221741 -0.052235078072305
3 0.130595419458373 -0.039384292955008 -0.054549257940216 0.016131704695889 -0.036880199557672
4 -0.226773243430270 0.065173641975065 -0.046647521948683 -0.042384153269810 -0.075131667761580
5 -0.059209200484343 0.021367578668196 -0.001120226674062 -0.009220938764658 0.097522653150385
6 0.288189329867413 0.032154288845525 0.140070692074953 0.064331237149745 0.106830484449993
7 0.302810791797036 -0.024784178842446 0.033757894477877 -0.013879287202783 -0.183921600021816
8 0.130951063100181 -0.037392653632396 0.160535423312819 0.105073326120386 0.180570834424370
9 0.596410168488637 0.004410604663411 0.198642154799745 -0.114719048622738 -0.075385035065175
10 0.181445173442991 -0.240497723502732 0.043841628715068 0.152641432259045 0.201807232069540
11 0.380849834717574 0.047469081530221 0.338059264110994 -0.187715629286387 0.031685215331364
12 0.120324597662985 -0.190724506187684 -0.023636104411603 0.240191519040109 0.118206187751409
13 0.727442546252918 0.011162611848173 -0.319833762027672 0.056860739870170 -0.425805383639371
14 -0.092915463622449 0.839359748446690 0.098726487051138 0.224642279916936 0.209523708939605
15 3.326341102573851 -0.098418022268352 0.751454299537943 -0.080963510444236 -0.398563292044014
16 -0.102148447709410 3.158417135265608 0.015713654294632 -1.064042623443165 0.307251602285168
17 0.753229757281550 0.016599226080033 3.199031978006582 0.010163310363809 0.840721493409593
18 -0.076890065545668 -1.062630635034989 0.010946001156158 3.422963695251587 -0.170382524631106
19 -0.398377704137933 0.304554593472613 0.843239720458298 -0.168751577714949 2.922378263678570
20 -0.478407251616531 -0.104027381143883 -0.355549850400468 -0.652112248740442 0.790991436662718
21 0.274055524277094 0.134890764938546 0.593958094708631 -0.277440607493800 0.436136213280128
20 21
0 0.011325203984418 0.004158953565234
1 -0.017702745276992 -0.010360363911601
2 0.063663952818555 -0.001207483976138
3 -0.116572524988411 -0.024808634292949
4 0.044409547441242 -0.058788390660762
5 -0.095015226524331 0.004649708202528
6 0.038280667436421 0.022068325410980
7 0.082804757310330 -0.042544555823383
8 0.084725279818975 -0.025137884095527
9 -0.012325773626345 -0.000551921616390
10 0.032880743392035 -0.192347115145194
11 -0.022712079999270 0.108917666407382
12 -0.102423315049722 -0.133931562318577
13 -0.252334624356790 -0.093377875559597
14 -0.267819113822222 -0.039299196251563
15 -0.476337679102406 0.271891825616851
16 -0.104223398839363 0.134355123797138
17 -0.354409892963551 0.593434195152966
18 -0.652152327403474 -0.276751048635932
19 0.794234280031682 0.435541368346297
20 3.264130835697361 -0.779767769858927
21 -0.780341051950236 3.451555853433642
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002723003
Norm of residual vector 0 after precondition 0.0000002723003
1 0.3212184516 -4.57e-12 2.72e-07 Y
Norm of residual vector 1 before precondition 0.0000020034111
Norm of residual vector 1 after precondition 0.0000020034111
2 0.9196777951 -7.95e-09 2.00e-06 N
Norm of residual vector af preconditioning 0.0000005844323
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=13 L=23 resetting norm
SigmaSS, D(norm sigma)= 1.0026269544
FSD , D(norm sigma)= 0.0001976926
WamefSD, D(norm sigma)= -0.0034474848
WmnieSD, D(norm sigma)= 0.0549474143
WmaijDS, D(norm sigma)= 0.0240586544
WabejDS, D(norm sigma)= -0.0043263653
WnmjeDS, D(norm sigma)= -0.0001055970
WbmfeDS, D(norm sigma)= -0.0002048206
FDD_Fbe, D(norm sigma)= 1.9207486357
FDD_Fmj, D(norm sigma)= 2.8126006015
WmnijDD, D(norm sigma)= 0.5893644153
WabefDD, D(norm sigma)= 0.3914625589
WmbejDD, D(norm sigma)= -1.3505322064
WmnefDD XAF, D(norm sigma)= 0.0014833587
WmnefDD XLI, D(norm sigma)= 0.0003515625
resetting norm
The G Matrix
0 1 2 3 4
0 0.427783306994233 -0.001922379729700 0.500676990384337 -0.048286588948401 0.040288228587027
1 0.000000000000000 1.037503456593195 0.049568031437819 0.512630095585465 -0.050427790187669
2 0.441899219344364 0.028757524233646 2.428296032142004 -0.220958799934779 0.386525710285522
3 -0.059553473937499 0.471103063467968 -0.220940270676881 3.181974313659586 -0.445223807904811
4 0.025821967512546 -0.050057860882195 0.395982502362011 -0.455387060533706 2.591490655272433
5 -0.022335611643521 0.028856925236287 -0.098529168016871 0.491807596533808 -0.049371450634058
6 0.069105983684403 -0.017093109214811 0.272804606369046 -0.090598383390972 -0.884282961317790
7 0.018532610530491 0.028565766681051 0.108502659862158 -0.055556947573325 0.179836792330034
8 0.051093710249519 -0.032038154559233 0.256523885281370 -0.225046663329100 0.110277382628106
9 -0.008890762756820 0.085047872810845 -0.040305830816144 0.481800328748403 -0.112890671723640
10 -0.033221335280009 -0.012311251154506 -0.145218613572726 -0.022556715014150 0.115904994130035
11 0.000423659814324 0.001897115977994 0.019459117698463 0.019504356789832 0.164334297667291
12 -0.031379225249364 -0.003296484882971 -0.153803334520256 0.023955615213707 -0.017503559894288
13 0.021260533343178 0.044676909421497 0.106740274068148 0.208900727311793 0.017812501709446
14 0.001185073123984 0.039890975202157 -0.005146618705517 0.229933373636949 -0.149797422791513
15 -0.019398584030427 0.022669148713971 -0.106950449730317 0.131433156466154 -0.229091165111412
16 0.015721290720523 -0.004873445303910 0.081782901910097 -0.038473986244945 0.065682018495779
17 -0.005443734486648 -0.014043975709349 -0.030525903064261 -0.058275199792869 -0.046712695084049
18 -0.011918799372851 0.001362069317365 -0.058811485600410 0.016272624803555 -0.042025187493031
19 -0.009310541717986 -0.016499335951306 -0.053541775204256 -0.040442127761633 -0.072943128814956
20 0.013424940127712 -0.016356994379141 0.065372845507882 -0.117252523762565 0.047125533975429
21 0.002308283435005 -0.007482618769801 0.001603785390324 -0.028627038655500 -0.058332760063315
22 0.002568273746347 -0.014641783070956 0.000422772850551 -0.083064698143304 -0.062235971890385
5 6 7 8 9
0 -0.020739108858718 0.080639761033828 0.022161959587978 0.054291093566901 -0.008830399534380
1 0.041631413436258 -0.013883132077784 0.022395710421920 -0.034444919099888 0.101658138911613
2 -0.100083995459425 0.281064135138074 0.108478624326718 0.252663769006362 -0.042717894330057
3 0.474919435022385 -0.094772936699433 -0.051255869716425 -0.224792509624239 0.489541017417879
4 -0.051473317865884 -0.883102647782379 0.184023085405184 0.109550740590944 -0.119142867304432
5 2.068538511785207 0.052278875139049 -0.943528864703087 -0.044895095439609 0.164847911594708
6 0.052801715683291 2.794259049242156 -0.250711939625673 0.839974338181606 -0.138319609345663
7 -0.939740351011774 -0.246872231363203 2.813173022995220 -0.039720303314866 0.762577936116988
8 -0.046590836457942 0.840356202681635 -0.037014316487708 3.268162611066713 -0.274865356249573
9 0.158576073768694 -0.140943343889832 0.760422386422075 -0.279199693618173 2.952114029245729
10 0.038552571798438 -0.093153382796700 -0.048356661326748 0.999572920149978 -0.060347463010502
11 0.148917120843172 -0.224194365719015 -0.113616427304098 -0.366790474221683 0.819478175962180
12 0.030078749127724 -0.240690000478280 -0.091852405627840 -0.324036983813998 -0.113018276505655
13 0.056682281308445 -0.096951194594939 0.099411989381445 0.086733227453501 0.034735887080075
14 0.158100062833340 0.007404445416951 -0.173652430204628 -0.303237385299422 -0.004731258584265
15 -0.055170552548391 0.289795338489960 0.300179482861905 0.131008678759765 0.593004830255588
16 0.023150235583848 0.031797166493354 -0.025261059713819 -0.037414014261335 0.003641368703277
17 -0.006075781358079 0.141361951396560 0.029849633631537 0.158859224013686 0.201361608415485
18 -0.008360822163694 0.064261064900865 -0.013872156671811 0.102996187522265 -0.114440633446213
19 0.092613272706674 0.105980573719257 -0.183296124239612 0.179722414920633 -0.068521709711809
20 -0.094878759074183 0.034473753801192 0.078920038940597 0.083576467975387 -0.009215821841223
21 0.001714510713738 0.021340618716781 -0.041705782719596 -0.026120187968927 -0.003307055943757
22 -0.066468850291491 0.011093172913525 0.009736260085072 -0.095737306737348 0.035135749175480
10 11 12 13 14
0 -0.034480595207499 -0.001083905357506 -0.035188401946611 0.021891119294500 -0.000913467312565
1 -0.014632503988079 0.003899706724015 -0.005435568776917 0.048478372617150 0.039242907483786
2 -0.145695766680717 0.020711500104098 -0.153662160735646 0.104580169671908 -0.009509979970572
3 -0.020674782109429 0.014877122061412 0.025388109897419 0.211309189333713 0.233998812926257
4 0.117331359222368 0.166801479070490 -0.014979151862181 0.019886589467541 -0.153371176152257
5 0.038235906972582 0.152329814015436 0.027516291321339 0.056793298777241 0.159068795354698
6 -0.092425733100184 -0.227906301729381 -0.242529830721640 -0.098469879968770 0.008921033607306
7 -0.049687741782338 -0.112035422681920 -0.093944449163193 0.090129768367622 -0.176339614003458
8 1.001106403306555 -0.368799841748758 -0.324026699907252 0.085859297835112 -0.304613631930128
9 -0.060134768842824 0.808483129882927 -0.111234811876986 0.033892259025280 -0.003055021597703
10 3.198902523821866 -0.245246481353437 0.890887290298174 0.277195104861448 -0.290640164574166
11 -0.242597702080519 2.884676451890548 -0.154227189162802 -0.906862328386885 0.015566248775838
12 0.891340490551458 -0.152581884522128 3.014315312016359 0.231505508115633 0.927904688945867
13 0.276665468978031 -0.895775214354650 0.232118893420404 3.190202945716702 0.126674054680334
14 -0.288399526065225 0.015597531363587 0.930918294043692 0.129800328241712 3.438998714760090
15 0.183205605287679 0.377853319586322 0.122051220676214 0.729088465430480 -0.092194943961248
16 -0.240748654156796 0.048645392567433 -0.189408242897156 0.013754079171266 0.839340809189946
17 0.044251654239648 0.333115225918334 -0.023990606893200 -0.322416174612716 0.099031793459987
18 0.151362576260419 -0.187396128146797 0.240155755366626 0.053004976095691 0.226772264971803
19 0.204016324579649 0.027085784342483 0.117646260250705 -0.432269757054533 0.207592497157092
20 0.033498417350195 -0.032504211470111 -0.102447010320879 -0.253182501303469 -0.267867779380553
21 -0.193752633204607 0.115842399500950 -0.131444652985350 -0.090947105559928 -0.037556750539530
22 -0.220800692925954 0.062222474280475 -0.291061776624705 0.062998608592731 0.011566251131870
15 16 17 18 19
0 -0.020096036192831 0.021869103245370 -0.002461568544037 -0.013559712845520 -0.006393564954166
1 0.023774790846104 -0.009844457466500 -0.014962187266856 0.001055361902834 -0.018420727618455
2 -0.105995073242912 0.080794617915559 -0.029997560996709 -0.058156101221741 -0.052235078072305
3 0.130595419458373 -0.039384292955008 -0.054549257940216 0.016131704695889 -0.036880199557672
4 -0.226773243430270 0.065173641975065 -0.046647521948683 -0.042384153269810 -0.075131667761580
5 -0.059209200484343 0.021367578668196 -0.001120226674062 -0.009220938764658 0.097522653150385
6 0.288189329867413 0.032154288845525 0.140070692074953 0.064331237149745 0.106830484449993
7 0.302810791797036 -0.024784178842446 0.033757894477877 -0.013879287202783 -0.183921600021816
8 0.130951063100181 -0.037392653632396 0.160535423312819 0.105073326120386 0.180570834424370
9 0.596410168488637 0.004410604663411 0.198642154799745 -0.114719048622738 -0.075385035065175
10 0.181445173442991 -0.240497723502732 0.043841628715068 0.152641432259045 0.201807232069540
11 0.380849834717574 0.047469081530221 0.338059264110994 -0.187715629286387 0.031685215331364
12 0.120324597662985 -0.190724506187684 -0.023636104411603 0.240191519040109 0.118206187751409
13 0.727442546252918 0.011162611848173 -0.319833762027672 0.056860739870170 -0.425805383639371
14 -0.092915463622449 0.839359748446690 0.098726487051138 0.224642279916936 0.209523708939605
15 3.326341102573851 -0.098418022268352 0.751454299537943 -0.080963510444236 -0.398563292044014
16 -0.102148447709410 3.158417135265608 0.015713654294632 -1.064042623443165 0.307251602285168
17 0.753229757281550 0.016599226080033 3.199031978006582 0.010163310363809 0.840721493409593
18 -0.076890065545668 -1.062630635034989 0.010946001156158 3.422963695251587 -0.170382524631106
19 -0.398377704137933 0.304554593472613 0.843239720458298 -0.168751577714949 2.922378263678570
20 -0.478407251616531 -0.104027381143883 -0.355549850400468 -0.652112248740442 0.790991436662718
21 0.274055524277094 0.134890764938546 0.593958094708631 -0.277440607493800 0.436136213280128
22 0.114177380930027 0.175372671058181 0.427475631557515 -0.262511940968146 0.540703549968847
20 21 22
0 0.011325203984418 0.004158953565234 0.002778304178155
1 -0.017702745276992 -0.010360363911601 -0.022420450116524
2 0.063663952818555 -0.001207483976138 -0.002123501998424
3 -0.116572524988411 -0.024808634292949 -0.081720258592938
4 0.044409547441242 -0.058788390660762 -0.061867318473681
5 -0.095015226524331 0.004649708202528 -0.064058795477951
6 0.038280667436421 0.022068325410980 0.008779572196945
7 0.082804757310330 -0.042544555823383 0.013419424782418
8 0.084725279818975 -0.025137884095527 -0.094932257446240
9 -0.012325773626345 -0.000551921616390 0.036718880061689
10 0.032880743392035 -0.192347115145194 -0.219938790194371
11 -0.022712079999270 0.108917666407382 0.061537043136560
12 -0.102423315049722 -0.133931562318577 -0.290733786376275
13 -0.252334624356790 -0.093377875559597 0.062225500338503
14 -0.267819113822222 -0.039299196251563 0.011321603855335
15 -0.476337679102406 0.271891825616851 0.112813384750554
16 -0.104223398839363 0.134355123797138 0.175439619774208
17 -0.354409892963551 0.593434195152966 0.428411108102358
18 -0.652152327403474 -0.276751048635932 -0.259623438085316
19 0.794234280031682 0.435541368346297 0.542745173320493
20 3.264130835697361 -0.779767769858927 0.239509173965665
21 -0.780341051950236 3.451555853433642 1.300734409106163
22 0.238300296714325 1.300878184361727 3.619171526394060
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002718706
Norm of residual vector 0 after precondition 0.0000002718706
1 0.3212184516 1.95e-12 2.72e-07 Y
Norm of residual vector 1 before precondition 0.0000006074030
Norm of residual vector 1 after precondition 0.0000006074030
2 0.9196777975 2.45e-09 6.07e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 -0.9769409 -0.0203256 0.0114398 0.0343797 -0.0373940 -0.0687197 -0.0248762 -0.0280002 0.0800337 -0.0095489
2 -0.0117375 0.9650322 -0.1242510 -0.0071021 0.0243230 0.0426007 -0.0082714 -0.0506978 0.0201035 0.1172357
3 0.2107524 -0.0315482 0.0156177 0.1020321 -0.1268314 -0.2370536 -0.0716001 -0.1076645 0.2981890 -0.0134556
4 -0.0071598 -0.2300614 -0.0507960 -0.0172956 0.0575996 0.1175491 0.0279249 -0.1199519 0.0165960 0.3950891
5 -0.0303276 -0.0361073 -0.1701153 -0.3264373 0.1486912 0.2934229 0.3892023 0.0554753 -0.2262256 0.1541513
6 0.0009377 0.1049493 0.6430841 -0.0335807 -0.0690943 -0.1543442 0.3315768 0.2215780 -0.0430203 -0.2481624
7 -0.0076299 -0.0135490 -0.0338900 -0.4156695 0.2667955 0.3576085 0.2460529 0.0261091 0.0410385 -0.0877061
8 -0.0001414 0.0404613 0.5650476 -0.1337918 -0.0288922 0.0511620 0.0737971 0.0149231 -0.0368057 0.0534704
9 0.0013459 0.0036955 0.0364835 0.3995332 -0.1580488 0.1064753 -0.1118742 0.1630777 -0.3244927 0.1627511
10 0.0000310 -0.0141091 -0.3759391 0.1034814 -0.0087010 -0.0582809 0.1295624 0.2811617 -0.0040575 -0.5189473
11 -0.0002787 -0.0007948 -0.0179212 -0.3925085 0.1368670 -0.2923368 -0.1149570 -0.1018083 0.3234424 -0.0437519
12 0.0000018 0.0046911 0.2371211 -0.0225222 0.1354067 0.3239522 -0.4428919 -0.2652509 -0.0081851 0.0922297
13 0.0000681 0.0003993 0.0416503 0.3994696 0.0131601 0.3566448 0.2355612 0.0791504 0.0125553 0.0274182
14 0.0000010 0.0012897 0.0932115 -0.0173886 0.1858163 0.2817582 -0.3917071 -0.0517944 -0.0417487 -0.2962926
15 -0.0000129 -0.0001911 -0.0382987 -0.2812380 -0.0551430 -0.2508066 -0.2081340 0.1806554 -0.2764033 0.1607338
16 -0.0000003 -0.0003889 -0.0541393 -0.0101828 -0.2431479 -0.2149866 0.2787441 -0.3287087 -0.1599913 0.2645937
17 0.0000024 0.0000537 0.0306496 0.2478947 0.2398794 0.0041208 0.2317330 -0.3339078 0.3028251 -0.0785789
18 0.0000000 0.0000991 0.0362153 0.0789845 0.3174378 -0.0267623 -0.1116919 0.3725381 0.2084860 0.0947661
19 0.0000004 0.0000143 0.0229561 0.1591992 0.2284546 -0.0752919 0.1529541 -0.3536074 0.1019469 -0.0806150
20 -0.0000000 -0.0000351 -0.0277544 -0.1275691 -0.4522673 0.2042945 -0.0163343 -0.3743424 -0.1024483 -0.3324994
21 0.0000000 0.0000124 0.0318572 0.1235783 0.4328245 -0.2523064 0.0496395 -0.0878420 -0.2404458 0.1167845
22 0.0000000 0.0000033 0.0073009 0.0330151 0.3100207 -0.1938416 -0.0055351 -0.1695434 -0.4365831 -0.1818389
23 -0.0000000 -0.0000008 0.0060523 0.0059296 -0.1490881 0.1131929 0.0710829 0.1722609 0.3599485 0.2539185
11 12 13 14 15 16 17 18 19 20
1 0.1499442 0.0465835 -0.0950631 0.0449886 0.0279066 0.0512118 0.0034040 0.0216379 0.0209663 -0.0126159
2 0.0915036 -0.0486507 -0.0251593 0.1211094 -0.0121338 -0.0870930 0.0636097 -0.0289949 0.0226554 0.0074017
3 0.6199030 0.1922926 -0.4350175 0.2100125 0.0963595 0.2259181 -0.0199006 0.0946840 0.0898192 -0.0643352
4 0.2019485 -0.2274622 -0.0225634 0.4425560 -0.1136044 -0.4505512 0.3300353 -0.1585532 0.0649945 0.0866622
5 -0.0300789 -0.0686965 -0.3969249 0.1945522 -0.2483057 0.1699470 -0.4511055 0.0614001 0.0027565 -0.1033022
6 -0.0576219 0.0726398 -0.2833154 0.0004592 -0.3461332 -0.1207874 0.2348912 -0.0790681 -0.0869092 0.1622906
7 0.1639494 0.2341898 0.0838164 -0.0791266 0.2745866 0.1640427 0.5140436 -0.0287473 0.0636498 0.0504363
8 0.0563101 -0.1249528 0.2753210 0.2849375 0.4605185 0.0304785 -0.2957898 -0.0426467 0.2363226 -0.3209881
9 -0.2003839 0.0908352 -0.0493694 0.3744205 -0.0679208 0.2046117 0.1344390 -0.1286138 0.1683600 -0.0086801
10 -0.0944245 0.2058327 -0.0467268 0.2598767 0.0931340 -0.0742953 0.0170664 -0.3375635 0.1646133 -0.2752915
11 -0.0568617 0.1345221 0.2136911 0.1385613 -0.3025433 -0.1067472 -0.2752541 -0.3375607 0.1240791 0.1397716
12 -0.0734235 0.3736458 -0.0948778 -0.0187573 -0.2090923 0.2160321 0.0292950 -0.3543405 -0.1631885 -0.2062608
13 0.3416071 0.2309255 0.1813649 -0.1867652 0.0288370 -0.0605031 -0.3326058 -0.2243261 -0.0143354 0.4153197
14 -0.0691065 -0.0848935 -0.3576477 -0.1194172 0.0220631 -0.2582952 -0.0871811 0.2901425 0.4177366 0.0892241
15 -0.1228670 0.1638964 -0.1307693 0.1303548 0.3149098 0.2315954 -0.0150839 -0.0479991 0.0546945 0.5916508
16 -0.0558497 0.0469258 -0.1459504 -0.4046961 -0.0177677 0.0865228 0.0519896 -0.1409509 0.2751771 -0.1805861
17 -0.2721850 -0.1156056 0.0889433 0.1643352 -0.0942476 0.3240820 0.0674038 0.0549050 0.4295210 0.2841711
18 0.0727045 -0.5210562 -0.1857708 -0.1571500 0.0730807 0.1897331 -0.0473907 -0.2843005 -0.1355281 0.0222472
19 -0.2937369 0.0252070 -0.2267132 0.2088214 0.3413721 0.0010876 -0.0368390 0.0542490 -0.5420188 0.0188504
20 0.0306833 -0.2848063 -0.1210610 0.0364677 0.1601869 -0.1386260 -0.0810682 -0.3137517 -0.0836163 0.2347003
21 -0.0005691 0.1321937 -0.2102521 -0.1965698 0.2427332 -0.3507871 -0.0338622 -0.3135374 0.1986872 -0.0535633
22 0.2714941 0.0862048 0.2344342 0.1554931 -0.1611193 -0.0734490 -0.1245280 0.2945107 -0.1553483 0.0574598
23 -0.2685559 0.3699325 -0.1174798 0.0374096 0.1315503 -0.3725634 -0.1694180 0.2344830 -0.0340727 0.0404691
21 22 23
1 -0.0193282 0.0161378 0.0012646
2 0.0447347 -0.0402761 -0.0001306
3 -0.0761035 0.0770110 -0.0027207
4 0.2161519 -0.2039957 0.0088671
5 0.0331216 0.1173094 -0.0446044
6 0.0558092 -0.0323861 0.0103973
7 -0.3067998 -0.0248630 0.0238828
8 0.0683619 -0.0920825 0.0161141
9 -0.5738612 0.0068306 -0.0998427
10 0.2441432 -0.2206386 0.1431841
11 -0.3744186 -0.1361514 -0.2067519
12 0.2442651 -0.0141991 0.2211035
13 0.0530988 -0.1948971 -0.1571678
14 -0.0708896 -0.3106531 -0.1560308
15 0.2720590 -0.1161976 0.0550411
16 -0.0742346 -0.5090916 0.1377708
17 0.1587602 0.1605245 0.2285688
18 -0.1880278 -0.2010882 0.3549808
19 -0.0838933 -0.2858674 -0.2619929
20 -0.1940187 0.2223873 0.2671898
21 -0.0530479 0.4737922 -0.0306014
22 -0.1659772 -0.1723615 0.4904871
23 -0.1742086 0.0215212 0.4939878
alpha_old
1 2 3 4 5 6 7 8 9 10
1 0.9769409 0.0203256 -0.0113271 -0.0339533 -0.0485508 0.0607176 -0.0303507 -0.0475153 -0.0757165 -0.0916956
2 0.0117375 -0.9650322 0.1241546 0.0068435 0.0320018 -0.0377349 -0.0059419 -0.0578604 0.0489105 -0.1385261
3 -0.2107524 0.0315482 -0.0152248 -0.1005656 -0.1642077 0.2117920 -0.0911726 -0.1795490 -0.2754149 -0.3861358
4 0.0071598 0.2300614 0.0508759 0.0168190 0.0830660 -0.0990325 0.0334088 -0.1328152 0.2041279 -0.4055776
5 0.0303276 0.0361073 0.1700715 0.3252013 0.2127797 -0.2304149 0.4088713 0.1235258 0.2381282 -0.0289653
6 -0.0009377 -0.1049493 -0.6425330 0.0345370 -0.0801710 0.1750227 0.3143482 0.2432648 -0.1501130 0.1992704
7 0.0076299 0.0135490 0.0332880 0.4127326 0.3413991 -0.2762607 0.2563535 0.0313233 -0.1129386 -0.0344090
8 0.0001414 -0.0404614 -0.5647196 0.1343225 -0.0215942 -0.0530648 0.0825020 0.0315279 0.0307386 -0.0877842
9 -0.0013459 -0.0036955 -0.0353097 -0.3969709 -0.1454014 -0.1480653 -0.0881570 0.2359226 0.3396440 0.1048461
10 -0.0000310 0.0141092 0.3759888 -0.1032988 -0.0090787 0.0739903 0.1169353 0.2968667 -0.3315379 0.4112634
11 0.0002787 0.0007948 0.0167923 0.3899836 0.0976038 0.3234956 -0.1656681 -0.2108837 -0.2066185 -0.0007572
12 -0.0000018 -0.0046911 -0.2377429 0.0206729 0.1655832 -0.3454374 -0.4096922 -0.2719722 0.1515734 0.0775286
13 -0.0000681 -0.0003994 -0.0403310 -0.3984482 0.0946247 -0.3164259 0.2576651 0.0955894 -0.0689003 -0.2232917
14 -0.0000010 -0.0012896 -0.0946184 0.0144259 0.2011234 -0.2984966 -0.3623515 -0.0313891 -0.1089580 0.2923484
15 0.0000129 0.0001911 0.0377693 0.2813141 -0.1104549 0.2138117 -0.2238111 0.2191217 0.3282055 0.0940438
16 0.0000003 0.0003889 0.0549753 0.0133891 -0.2843565 0.1692161 0.2963422 -0.2761977 0.3341616 -0.0557161
17 -0.0000024 -0.0000536 -0.0319014 -0.2515839 0.2508564 0.0639471 0.2153921 -0.4044789 -0.1914285 0.1077040
18 -0.0000000 -0.0000990 -0.0379952 -0.0838954 0.3245655 0.1029930 -0.1625973 0.2890630 -0.1989054 -0.3059928
19 -0.0000004 -0.0000142 -0.0245213 -0.1630797 0.2158430 0.1227448 0.1401996 -0.3819616 0.0091840 0.2761347
20 0.0000000 0.0000350 0.0298191 0.1344460 -0.4553159 -0.3372237 0.0738024 -0.2738049 -0.1246615 0.2151625
21 -0.0000000 -0.0000120 -0.0360294 -0.1318179 0.3626358 0.3039395 0.0208369 -0.0508615 0.3288892 0.1100280
22 -0.0000000 -0.0000028 -0.0123237 -0.0403471 0.1993076 0.1629567 0.0198257 -0.0290138 0.2333884 0.1899228
11 12 13 14 15 16 17 18 19 20
1 0.1306289 0.0809776 0.0383823 0.0290306 -0.0529804 -0.0221288 0.0284329 0.0227259 -0.0087343 -0.0221106
2 0.0140582 0.0409558 0.1250716 -0.0293420 0.0461232 0.0998110 -0.0169800 0.0197302 0.0012516 0.0406092
3 0.5437225 0.3749109 0.1802051 0.1439500 -0.2113945 -0.1259057 0.1079692 0.0980495 -0.0504123 -0.0853685
4 -0.0597458 0.0956248 0.4633784 -0.1321995 0.2815709 0.5126777 -0.0870617 0.0486830 0.0578433 0.2007128
5 -0.0226015 0.3969031 0.1759835 0.2297803 0.1374379 -0.4653161 -0.1213867 0.0138801 -0.1216744 0.0479958
6 0.0717568 0.2473022 -0.0229276 0.2530173 0.2805391 0.2572063 0.0265312 -0.0975528 0.1620581 0.0529670
7 0.2260817 -0.1465610 -0.0953610 0.0367033 -0.3666640 0.3739919 0.2485947 0.0510664 0.1222886 -0.3276971
8 -0.0549414 -0.2173187 0.3153182 -0.3497873 -0.3359751 -0.2120783 -0.1986073 0.2363197 -0.3298337 0.0103765
9 -0.0811924 0.0145503 0.3496676 0.2692024 -0.1042953 0.0617488 0.0029677 0.1487917 0.0861641 -0.5126425
10 0.1733648 -0.0081350 0.2407099 0.0681624 -0.1148011 0.1873745 -0.3270250 0.1300180 -0.2676734 0.0557165
11 -0.0276683 -0.2487794 0.1265528 0.2069754 0.2566182 -0.0769074 -0.4387587 0.0918838 0.1743373 -0.2203125
12 0.1508623 -0.0283893 -0.0707504 0.4711326 -0.0528347 0.0605081 -0.2435435 -0.2032577 -0.1730111 -0.0146817
13 0.3059115 -0.2349090 -0.1926889 -0.0092259 -0.0077371 -0.1560784 -0.3741543 -0.0322762 0.3766221 0.2106556
14 0.0856336 0.3782933 -0.1109483 -0.2092562 0.1572061 -0.0433732 0.1212499 0.4529957 0.0367778 0.1345485
15 0.0513598 0.0762934 0.1068852 0.0598536 -0.4177877 -0.0542388 -0.0254196 0.0484509 0.5531778 0.3156666
16 -0.0244904 0.1166876 -0.4174098 0.0910204 -0.0543396 0.0536216 -0.0852323 0.2573624 -0.1353759 -0.1805280
17 -0.3128062 -0.0660200 0.1604112 0.2010650 -0.0818728 -0.1097490 0.1464147 0.4287844 0.3070192 0.0293763
18 -0.3405829 0.3204750 -0.1227278 -0.1581046 -0.0751338 -0.0983611 -0.1540800 -0.1717007 0.1266227 -0.3916377
19 -0.0906872 0.2098214 0.1968329 -0.0854638 -0.3147184 -0.0034748 0.0131507 -0.5319507 -0.0252720 0.1108056
20 0.0073572 0.2143161 0.0737353 -0.3567329 0.0243575 0.0238278 -0.2701989 -0.1189199 0.3114813 -0.2902597
21 0.2109395 0.1750312 -0.1987154 -0.2416310 -0.0554941 0.2433622 -0.3811499 0.1694965 -0.0426301 -0.0606887
22 0.4390901 -0.2151976 0.1867877 -0.2520902 0.3407928 -0.2850517 0.2792299 -0.1270323 0.1119068 -0.2717667
21 22
1 0.0140176 0.0087274
2 -0.0340202 -0.0279008
3 0.0673697 0.0441494
4 -0.1727096 -0.1435117
5 0.1116316 0.0579688
6 -0.0221003 -0.0486850
7 -0.0517111 0.0711320
8 -0.0789688 -0.0657409
9 -0.0700829 0.3066638
10 -0.1591196 -0.3207719
11 -0.2067913 0.3188379
12 0.0590443 -0.3751360
13 -0.2107187 0.1003414
14 -0.3483684 0.1777951
15 -0.0770397 -0.1766276
16 -0.4839011 -0.2275059
17 0.2125250 -0.2687890
18 -0.1630119 -0.3284188
19 -0.3329256 0.2487514
20 0.2317367 -0.1171980
21 0.4532225 0.1567019
22 -0.1356068 -0.3424268
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 -0.9769409 -0.0203256 0.0114398 0.0343797 -0.0373940 -0.0687197 -0.0248762 -0.0280002 0.0800337 -0.0095489
2 -0.0117375 0.9650322 -0.1242510 -0.0071021 0.0243230 0.0426007 -0.0082714 -0.0506978 0.0201035 0.1172357
3 0.2107524 -0.0315482 0.0156177 0.1020321 -0.1268314 -0.2370536 -0.0716001 -0.1076645 0.2981890 -0.0134556
4 -0.0071598 -0.2300614 -0.0507960 -0.0172956 0.0575996 0.1175491 0.0279249 -0.1199519 0.0165960 0.3950891
5 -0.0303276 -0.0361073 -0.1701153 -0.3264373 0.1486912 0.2934229 0.3892023 0.0554753 -0.2262256 0.1541513
6 0.0009377 0.1049493 0.6430841 -0.0335807 -0.0690943 -0.1543442 0.3315768 0.2215780 -0.0430203 -0.2481624
7 -0.0076299 -0.0135490 -0.0338900 -0.4156695 0.2667955 0.3576085 0.2460529 0.0261091 0.0410385 -0.0877061
8 -0.0001414 0.0404613 0.5650476 -0.1337918 -0.0288922 0.0511620 0.0737971 0.0149231 -0.0368057 0.0534704
9 0.0013459 0.0036955 0.0364835 0.3995332 -0.1580488 0.1064753 -0.1118742 0.1630777 -0.3244927 0.1627511
10 0.0000310 -0.0141091 -0.3759391 0.1034814 -0.0087010 -0.0582809 0.1295624 0.2811617 -0.0040575 -0.5189473
11 -0.0002787 -0.0007948 -0.0179212 -0.3925085 0.1368670 -0.2923368 -0.1149570 -0.1018083 0.3234424 -0.0437519
12 0.0000018 0.0046911 0.2371211 -0.0225222 0.1354067 0.3239522 -0.4428919 -0.2652509 -0.0081851 0.0922297
13 0.0000681 0.0003993 0.0416503 0.3994696 0.0131601 0.3566448 0.2355612 0.0791504 0.0125553 0.0274182
14 0.0000010 0.0012897 0.0932115 -0.0173886 0.1858163 0.2817582 -0.3917071 -0.0517944 -0.0417487 -0.2962926
15 -0.0000129 -0.0001911 -0.0382987 -0.2812380 -0.0551430 -0.2508066 -0.2081340 0.1806554 -0.2764033 0.1607338
16 -0.0000003 -0.0003889 -0.0541393 -0.0101828 -0.2431479 -0.2149866 0.2787441 -0.3287087 -0.1599913 0.2645937
17 0.0000024 0.0000537 0.0306496 0.2478947 0.2398794 0.0041208 0.2317330 -0.3339078 0.3028251 -0.0785789
18 0.0000000 0.0000991 0.0362153 0.0789845 0.3174378 -0.0267623 -0.1116919 0.3725381 0.2084860 0.0947661
19 0.0000004 0.0000143 0.0229561 0.1591992 0.2284546 -0.0752919 0.1529541 -0.3536074 0.1019469 -0.0806150
20 -0.0000000 -0.0000351 -0.0277544 -0.1275691 -0.4522673 0.2042945 -0.0163343 -0.3743424 -0.1024483 -0.3324994
21 0.0000000 0.0000124 0.0318572 0.1235783 0.4328245 -0.2523064 0.0496395 -0.0878420 -0.2404458 0.1167845
22 0.0000000 0.0000033 0.0073009 0.0330151 0.3100207 -0.1938416 -0.0055351 -0.1695434 -0.4365831 -0.1818389
23 -0.0000000 -0.0000008 0.0060523 0.0059296 -0.1490881 0.1131929 0.0710829 0.1722609 0.3599485 0.2539185
11 12 13 14 15 16 17 18 19 20
1 0.1499442 0.0465835 -0.0950631 0.0449886 0.0279066 0.0512118 0.0034040 0.0216379 0.0209663 -0.0126159
2 0.0915036 -0.0486507 -0.0251593 0.1211094 -0.0121338 -0.0870930 0.0636097 -0.0289949 0.0226554 0.0074017
3 0.6199030 0.1922926 -0.4350175 0.2100125 0.0963595 0.2259181 -0.0199006 0.0946840 0.0898192 -0.0643352
4 0.2019485 -0.2274622 -0.0225634 0.4425560 -0.1136044 -0.4505512 0.3300353 -0.1585532 0.0649945 0.0866622
5 -0.0300789 -0.0686965 -0.3969249 0.1945522 -0.2483057 0.1699470 -0.4511055 0.0614001 0.0027565 -0.1033022
6 -0.0576219 0.0726398 -0.2833154 0.0004592 -0.3461332 -0.1207874 0.2348912 -0.0790681 -0.0869092 0.1622906
7 0.1639494 0.2341898 0.0838164 -0.0791266 0.2745866 0.1640427 0.5140436 -0.0287473 0.0636498 0.0504363
8 0.0563101 -0.1249528 0.2753210 0.2849375 0.4605185 0.0304785 -0.2957898 -0.0426467 0.2363226 -0.3209881
9 -0.2003839 0.0908352 -0.0493694 0.3744205 -0.0679208 0.2046117 0.1344390 -0.1286138 0.1683600 -0.0086801
10 -0.0944245 0.2058327 -0.0467268 0.2598767 0.0931340 -0.0742953 0.0170664 -0.3375635 0.1646133 -0.2752915
11 -0.0568617 0.1345221 0.2136911 0.1385613 -0.3025433 -0.1067472 -0.2752541 -0.3375607 0.1240791 0.1397716
12 -0.0734235 0.3736458 -0.0948778 -0.0187573 -0.2090923 0.2160321 0.0292950 -0.3543405 -0.1631885 -0.2062608
13 0.3416071 0.2309255 0.1813649 -0.1867652 0.0288370 -0.0605031 -0.3326058 -0.2243261 -0.0143354 0.4153197
14 -0.0691065 -0.0848935 -0.3576477 -0.1194172 0.0220631 -0.2582952 -0.0871811 0.2901425 0.4177366 0.0892241
15 -0.1228670 0.1638964 -0.1307693 0.1303548 0.3149098 0.2315954 -0.0150839 -0.0479991 0.0546945 0.5916508
16 -0.0558497 0.0469258 -0.1459504 -0.4046961 -0.0177677 0.0865228 0.0519896 -0.1409509 0.2751771 -0.1805861
17 -0.2721850 -0.1156056 0.0889433 0.1643352 -0.0942476 0.3240820 0.0674038 0.0549050 0.4295210 0.2841711
18 0.0727045 -0.5210562 -0.1857708 -0.1571500 0.0730807 0.1897331 -0.0473907 -0.2843005 -0.1355281 0.0222472
19 -0.2937369 0.0252070 -0.2267132 0.2088214 0.3413721 0.0010876 -0.0368390 0.0542490 -0.5420188 0.0188504
20 0.0306833 -0.2848063 -0.1210610 0.0364677 0.1601869 -0.1386260 -0.0810682 -0.3137517 -0.0836163 0.2347003
21 -0.0005691 0.1321937 -0.2102521 -0.1965698 0.2427332 -0.3507871 -0.0338622 -0.3135374 0.1986872 -0.0535633
22 0.2714941 0.0862048 0.2344342 0.1554931 -0.1611193 -0.0734490 -0.1245280 0.2945107 -0.1553483 0.0574598
23 -0.2685559 0.3699325 -0.1174798 0.0374096 0.1315503 -0.3725634 -0.1694180 0.2344830 -0.0340727 0.0404691
21 22 23
1 -0.0193282 0.0161378 0.0012646
2 0.0447347 -0.0402761 -0.0001306
3 -0.0761035 0.0770110 -0.0027207
4 0.2161519 -0.2039957 0.0088671
5 0.0331216 0.1173094 -0.0446044
6 0.0558092 -0.0323861 0.0103973
7 -0.3067998 -0.0248630 0.0238828
8 0.0683619 -0.0920825 0.0161141
9 -0.5738612 0.0068306 -0.0998427
10 0.2441432 -0.2206386 0.1431841
11 -0.3744186 -0.1361514 -0.2067519
12 0.2442651 -0.0141991 0.2211035
13 0.0530988 -0.1948971 -0.1571678
14 -0.0708896 -0.3106531 -0.1560308
15 0.2720590 -0.1161976 0.0550411
16 -0.0742346 -0.5090916 0.1377708
17 0.1587602 0.1605245 0.2285688
18 -0.1880278 -0.2010882 0.3549808
19 -0.0838933 -0.2858674 -0.2619929
20 -0.1940187 0.2223873 0.2671898
21 -0.0530479 0.4737922 -0.0306014
22 -0.1659772 -0.1723615 0.4904871
23 -0.1742086 0.0215212 0.4939878
Procedure converged for 2 root(s).
EOM CCSD R0 for root 0 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 2 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 122 DPD File2: RIA 2 0
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) -0.000320175710752 0.000076752735994 -0.000082768550985
1 ( 1) -0.000269730271016 0.000943514384030 -0.000511865164035
2 ( 2) -0.002244830572403 -0.002665205173248 0.004323517527931
File 122 DPD File2: RIA 2 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 122 DPD File2: RIA 2 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) -0.687015196850411 0.065128091252762 0.020253119761824 -0.013961403454160 -0.020015728316047 -0.004398175518093 0.002089475196681 0.005285108092884
File 122 DPD File2: RIA 2 0
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) -0.003581845811330 -0.003910621329007
EOM CCSD R0 for root 1 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 2 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 122 DPD File2: RIA 2 1
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) -0.000487440212272 0.000031438637105 -0.000160740989521
1 ( 1) 0.011133404050812 0.008960217280172 0.000395731478492
2 ( 2) -0.001668936437644 -0.013936119262275 0.009623334345314
File 122 DPD File2: RIA 2 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 122 DPD File2: RIA 2 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) 0.059663201620064 0.680071369086261 0.057240700341738 0.013114285611510 0.004146810423186 -0.021765931674869 0.009710017474149 0.016539604133429
File 122 DPD File2: RIA 2 1
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) -0.022485249816327 -0.007533689189598
Final Energetic Summary for Converged Roots of Irrep B1
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 5 8.741 70499.3 0.3212184516 -75.9099150729
Largest components of excited wave function #5:
3 0 -0.6870151969
3 1 0.0651280913
3 2 0.0202531198
3 4 -0.0200157283
3 3 -0.0139614035
3 3 0 10 0.0578461372
3 3 10 0 0.0578461372
3 4 0 13 -0.0509886894
4 3 13 0 -0.0509886894
1 3 0 0 0.0414754594
EOM State 6 25.026 201845.9 0.9196777975 -75.3114557269
Largest components of excited wave function #6:
3 1 0.6800713691
3 0 0.0596632016
3 2 0.0572407003
4 8 -0.0224852498
3 5 -0.0217659317
3 4 1 14 0.0533454678
4 3 14 1 0.0533454678
3 4 14 1 0.0484354488
4 3 1 14 0.0484354488
3 4 1 13 0.0425015122
Symmetry of excited state: B2
Symmetry of right eigenvector: B2
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)= 1.3782803746
SigmaSS, D(norm sigma)= 0.4306284553
SigmaSS, D(norm sigma)= -1.1867766871
SigmaSS, D(norm sigma)= 0.4904602699
SigmaSS, D(norm sigma)= 0.5300225742
SigmaSS, D(norm sigma)= 1.7734640223
SigmaSS, D(norm sigma)= -2.7341248692
SigmaSS, D(norm sigma)= 0.6472095216
SigmaSS, D(norm sigma)= 0.0491167131
SigmaSS, D(norm sigma)= 0.4306284553
SigmaSS, D(norm sigma)= -1.1867766871
SigmaSS, D(norm sigma)= 0.4904602699
SigmaSS, D(norm sigma)= 0.5300225742
SigmaSS, D(norm sigma)= 1.7734640223
SigmaSS, D(norm sigma)= -2.7341248692
SigmaSS, D(norm sigma)= 0.6472095216
SigmaSS, D(norm sigma)= 0.2025528005
SigmaSS, D(norm sigma)= 0.4873701763
SigmaSS, D(norm sigma)= 0.7898650995
SigmaSS, D(norm sigma)= -0.4561006069
SigmaSS, D(norm sigma)= 0.1931982014
SigmaSS, D(norm sigma)= 0.3925572277
SigmaSS, D(norm sigma)= 0.5685041736
SigmaSS, D(norm sigma)= -0.5501748956
SigmaSS, D(norm sigma)= -2.3575782776
SigmaSS, D(norm sigma)= 0.0680934572
SigmaSS, D(norm sigma)= -0.0680934572
SigmaSS, D(norm sigma)= 0.0680934572
SigmaSS, D(norm sigma)= -0.0680934572
SigmaSS, D(norm sigma)= 0.0680934572
SigmaSS, D(norm sigma)= 3.8231515629
SigmaSS, D(norm sigma)= -1.5436478648
SigmaSS, D(norm sigma)= -2.3475971552
SigmaSS, D(norm sigma)= 0.0680934572
SigmaSS, D(norm sigma)= 3.8231515629
SigmaSS, D(norm sigma)= -1.5436478648
SigmaSS, D(norm sigma)= 2.8578890632
SigmaSS, D(norm sigma)= 0.8920055364
SigmaSS, D(norm sigma)= -6.0974917548
SigmaSS, D(norm sigma)= 0.0680934572
SigmaSS, D(norm sigma)= 3.8231515629
SigmaSS, D(norm sigma)= -1.5436478648
SigmaSS, D(norm sigma)= 2.8578890632
SigmaSS, D(norm sigma)= 0.8920055364
SigmaSS, D(norm sigma)= 4.3238212283
SigmaSS, D(norm sigma)= -2.9739479005
SigmaSS, D(norm sigma)= -7.4473650826
SigmaSS, D(norm sigma)= 0.0680934572
SigmaSS, D(norm sigma)= 3.8231515629
SigmaSS, D(norm sigma)= -1.5436478648
SigmaSS, D(norm sigma)= 2.8578890632
SigmaSS, D(norm sigma)= 0.8920055364
SigmaSS, D(norm sigma)= 4.3238212283
SigmaSS, D(norm sigma)= -2.9739479005
SigmaSS, D(norm sigma)= 7.1380646630
SigmaSS, D(norm sigma)= -6.1972916718
Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) -0.000255842744117 -0.000171147429018 0.000426024178720 0.000006134874507 0.000262887279057 -0.000356451674727
1 ( 1) 0.011173921874890 0.002223518672798 0.001120274942794 -0.003029884986740 0.004924894171188 0.001157217899803
2 ( 2) -0.699481105755676 -0.067348526521711 0.072224430342958 -0.001360114166590 0.011095789820501 -0.004737424478315
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) 0.012362935538724 0.004140397329355
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) -0.005147727248004 -0.018930632271742 0.003460248359119 -0.007298558001980 -0.000999994429853 0.005033828163404 -0.003107582318065 0.002046205366056
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) -0.000032393829395 -0.000118290504868 0.000190820995720 -0.000007350395671 0.000336037807440 -0.000122326194705
1 ( 1) -0.029741052389626 0.003021418332327 0.005261142593480 -0.000403306933186 -0.003664412621719 0.000252919094830
2 ( 2) -0.002527923084567 -0.019894500830300 -0.000461111858557 0.000260614553122 -0.000296002150724 -0.001816258880509
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) -0.004541292167049 0.002846017551675
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) 0.702793873246569 -0.057093604657620 -0.027900476933582 0.015664793250192 0.017307342838305 0.010865029144913 -0.003058208937145 0.000761357424327
resetting norm
Iter=1 L=2 resetting norm
SigmaSS, D(norm sigma)= 0.5993214897
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.1463251776
WabejDS, D(norm sigma)= 0.0257831995
WnmjeDS, D(norm sigma)= 0.0006552156
WbmfeDS, D(norm sigma)= -0.0003400634
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.6674359863
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.1159593960
WabejDS, D(norm sigma)= 0.0214209091
WnmjeDS, D(norm sigma)= 0.0003667761
WbmfeDS, D(norm sigma)= -0.0009704609
FDD_Fbe, D(norm sigma)= 0.0000000000
FDD_Fmj, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
The G Matrix
0 1
0 0.599321489713598 -0.000191999934144
1 0.000000000000000 0.667435958644689
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.4862140747780
Norm of residual vector 0 after precondition 0.4862140747780
1 0.5993214897 5.99e-01 4.86e-01 N
Norm of residual vector af preconditioning 0.1822141252483
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.4486269526064
Norm of residual vector 1 after precondition 0.4486269526064
2 0.6674359586 6.67e-01 4.49e-01 N
Norm of residual vector af preconditioning 0.1659996563732
Norm of final new C in schmidt_add(): 0.999999999999997
Iter=2 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.0000046648
FSD , D(norm sigma)= 0.0021987223
WamefSD, D(norm sigma)= 0.1089333454
WmnieSD, D(norm sigma)= 0.3982956184
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= 0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
FDD_Fbe, D(norm sigma)= 1.3788676437
FDD_Fmj, D(norm sigma)= 1.3709335303
WmnijDD, D(norm sigma)= 0.6417279127
WabefDD, D(norm sigma)= 0.3699669036
WmbejDD, D(norm sigma)= -1.4058828376
WmnefDD XAF, D(norm sigma)= 0.0178696638
WmnefDD XLI, D(norm sigma)= 0.0007667859
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.0000066008
FSD , D(norm sigma)= 0.0018047112
WamefSD, D(norm sigma)= 0.1134089319
WmnieSD, D(norm sigma)= 0.3401804978
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= 0.0000000000
WnmjeDS, D(norm sigma)= -0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
FDD_Fbe, D(norm sigma)= 1.3469639453
FDD_Fmj, D(norm sigma)= 1.5497670734
WmnijDD, D(norm sigma)= 0.6566735801
WabefDD, D(norm sigma)= 0.3947776132
WmbejDD, D(norm sigma)= -1.4760095906
WmnefDD XAF, D(norm sigma)= 0.0181484081
WmnefDD XLI, D(norm sigma)= 0.0003599046
resetting norm
The G Matrix
0 1 2 3
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0720066087574
Norm of residual vector 0 after precondition 0.0720066087574
1 0.4991347192 -1.00e-01 7.20e-02 N
Norm of residual vector af preconditioning 0.0283599917080
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0628461223482
Norm of residual vector 1 after precondition 0.0628461223482
2 0.5826606140 -8.48e-02 6.28e-02 N
Norm of residual vector af preconditioning 0.0212999027187
Norm of final new C in schmidt_add(): 0.999999999999998
Iter=3 L=6 resetting norm
SigmaSS, D(norm sigma)= 1.1435346337
FSD , D(norm sigma)= 0.0004655616
WamefSD, D(norm sigma)= -0.0247410213
WmnieSD, D(norm sigma)= 0.0370809574
WmaijDS, D(norm sigma)= 0.0562737992
WabejDS, D(norm sigma)= 0.0065392151
WnmjeDS, D(norm sigma)= -0.0000213218
WbmfeDS, D(norm sigma)= 0.0002038296
FDD_Fbe, D(norm sigma)= 0.7280091224
FDD_Fmj, D(norm sigma)= 0.9772501809
WmnijDD, D(norm sigma)= 0.4075628902
WabefDD, D(norm sigma)= 0.2608537869
WmbejDD, D(norm sigma)= -1.0828268267
WmnefDD XAF, D(norm sigma)= 0.0012809265
WmnefDD XLI, D(norm sigma)= 0.0002509772
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.8937867471
FSD , D(norm sigma)= 0.0005187040
WamefSD, D(norm sigma)= -0.0408705328
WmnieSD, D(norm sigma)= 0.0789828302
WmaijDS, D(norm sigma)= 0.0316115571
WabejDS, D(norm sigma)= 0.0001111314
WnmjeDS, D(norm sigma)= 0.0000314812
WbmfeDS, D(norm sigma)= -0.0000972025
FDD_Fbe, D(norm sigma)= 1.1546521914
FDD_Fmj, D(norm sigma)= 1.4810833157
WmnijDD, D(norm sigma)= 0.5604431235
WabefDD, D(norm sigma)= 0.3400911227
WmbejDD, D(norm sigma)= -1.4673655538
WmnefDD XAF, D(norm sigma)= 0.0033894104
WmnefDD XLI, D(norm sigma)= 0.0004595813
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
5
0 -0.005896905466345
1 -0.010861339809157
2 -0.028108796147379
3 -0.265969651247661
4 -0.120855351130253
5 2.614500956167780
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0244898360929
Norm of residual vector 0 after precondition 0.0244898360929
1 0.4971355066 -2.00e-03 2.45e-02 N
Norm of residual vector af preconditioning 0.0076152216663
Norm of final new C in schmidt_add(): 1.000000000000002
Norm of residual vector 1 before precondition 0.0184395333222
Norm of residual vector 1 after precondition 0.0184395333222
2 0.5814106200 -1.25e-03 1.84e-02 N
Norm of residual vector af preconditioning 0.0065406854717
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=4 L=8 resetting norm
SigmaSS, D(norm sigma)= 0.5191516581
FSD , D(norm sigma)= 0.0002654098
WamefSD, D(norm sigma)= 0.0501381475
WmnieSD, D(norm sigma)= 0.1029325716
WmaijDS, D(norm sigma)= 0.0107016439
WabejDS, D(norm sigma)= 0.0002228867
WnmjeDS, D(norm sigma)= 0.0000280376
WbmfeDS, D(norm sigma)= -0.0002582615
FDD_Fbe, D(norm sigma)= 1.6776433062
FDD_Fmj, D(norm sigma)= 1.6174747682
WmnijDD, D(norm sigma)= 0.6454650802
WabefDD, D(norm sigma)= 0.4359903536
WmbejDD, D(norm sigma)= -1.5344228590
WmnefDD XAF, D(norm sigma)= 0.0048084434
WmnefDD XLI, D(norm sigma)= 0.0012836202
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.7329160551
FSD , D(norm sigma)= 0.0000764447
WamefSD, D(norm sigma)= 0.0401202893
WmnieSD, D(norm sigma)= 0.0235961220
WmaijDS, D(norm sigma)= 0.0182001643
WabejDS, D(norm sigma)= 0.0060714097
WnmjeDS, D(norm sigma)= 0.0000260426
WbmfeDS, D(norm sigma)= -0.0000635440
FDD_Fbe, D(norm sigma)= 1.3409630639
FDD_Fmj, D(norm sigma)= 1.5419125654
WmnijDD, D(norm sigma)= 0.6113952783
WabefDD, D(norm sigma)= 0.3970753073
WmbejDD, D(norm sigma)= -1.3888375989
WmnefDD XAF, D(norm sigma)= 0.0016980249
WmnefDD XLI, D(norm sigma)= 0.0006876934
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
5 6 7
0 -0.005896905466345 0.102606849956923 0.024334032877485
1 -0.010861339809157 -0.015560069697008 0.076737103671315
2 -0.028108796147379 0.428956512099887 0.120340962288633
3 -0.265969651247661 -0.048513666011751 0.324486705140376
4 -0.120855351130253 -0.679916821070421 0.005329176296150
5 2.614500956167780 -0.215003554223597 0.668128930591280
6 -0.206533987019775 2.973282430131693 0.034706236179707
7 0.667289196542944 0.035788472027685 2.697286246894830
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0058717812662
Norm of residual vector 0 after precondition 0.0058717812662
1 0.4969096553 -2.26e-04 5.87e-03 N
Norm of residual vector af preconditioning 0.0018519515988
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0051171645670
Norm of residual vector 1 after precondition 0.0051171645670
2 0.5813337655 -7.69e-05 5.12e-03 N
Norm of residual vector af preconditioning 0.0018556115696
Norm of final new C in schmidt_add(): 0.999999999999998
Iter=5 L=10 resetting norm
SigmaSS, D(norm sigma)= 1.1350276451
FSD , D(norm sigma)= 0.0005496554
WamefSD, D(norm sigma)= -0.0568194068
WmnieSD, D(norm sigma)= 0.1085962285
WmaijDS, D(norm sigma)= 0.0343876147
WabejDS, D(norm sigma)= -0.0002831320
WnmjeDS, D(norm sigma)= 0.0000297299
WbmfeDS, D(norm sigma)= -0.0000046009
FDD_Fbe, D(norm sigma)= 1.3612474929
FDD_Fmj, D(norm sigma)= 1.5035872966
WmnijDD, D(norm sigma)= 0.5378252011
WabefDD, D(norm sigma)= 0.3381435902
WmbejDD, D(norm sigma)= -1.4046629109
WmnefDD XAF, D(norm sigma)= 0.0029372578
WmnefDD XLI, D(norm sigma)= 0.0000234619
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.7793313815
FSD , D(norm sigma)= 0.0002592527
WamefSD, D(norm sigma)= -0.0350858395
WmnieSD, D(norm sigma)= 0.0529027589
WmaijDS, D(norm sigma)= 0.0155915222
WabejDS, D(norm sigma)= 0.0052297443
WnmjeDS, D(norm sigma)= 0.0000645342
WbmfeDS, D(norm sigma)= -0.0004110987
FDD_Fbe, D(norm sigma)= 1.4701207914
FDD_Fmj, D(norm sigma)= 1.5884164652
WmnijDD, D(norm sigma)= 0.6360586350
WabefDD, D(norm sigma)= 0.3883930819
WmbejDD, D(norm sigma)= -1.4033764324
WmnefDD XAF, D(norm sigma)= 0.0030144522
WmnefDD XLI, D(norm sigma)= 0.0001030943
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
8 0.010657844626854 -0.015536601101576 -0.030680039737003 -0.029292588188390 -0.428554559475852
9 -0.012530412117822 -0.024214789644307 -0.060727965437599 -0.167182875592629 0.066375630610718
5 6 7 8 9
0 -0.005896905466345 0.102606849956923 0.024334032877485 0.002055293685784 -0.008299648772462
1 -0.010861339809157 -0.015560069697008 0.076737103671315 -0.006427784144311 -0.035046154816363
2 -0.028108796147379 0.428956512099887 0.120340962288633 -0.030503723983486 -0.059809597163708
3 -0.265969651247661 -0.048513666011751 0.324486705140376 -0.028128367613298 -0.160749013842965
4 -0.120855351130253 -0.679916821070421 0.005329176296150 -0.420934615749212 0.074960258421076
5 2.614500956167780 -0.215003554223597 0.668128930591280 -0.306763685048880 0.283077435848722
6 -0.206533987019775 2.973282430131693 0.034706236179707 -0.227935617033214 -0.423441142517919
7 0.667289196542944 0.035788472027685 2.697286246894830 -0.231619396039528 -0.546429937141510
8 -0.309425467158127 -0.239850115387205 -0.226281734799516 2.940754460518770 0.278883285521112
9 0.283167473108993 -0.419855403334683 -0.546920517844038 0.272882667124572 2.868408930256360
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0012548241840
Norm of residual vector 0 after precondition 0.0012548241840
1 0.4968862622 -2.34e-05 1.25e-03 N
Norm of residual vector af preconditioning 0.0003564839459
Norm of final new C in schmidt_add(): 0.999999999999997
Norm of residual vector 1 before precondition 0.0013283455381
Norm of residual vector 1 after precondition 0.0013283455381
2 0.5813016309 -3.21e-05 1.33e-03 N
Norm of residual vector af preconditioning 0.0004592222116
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=6 L=12 resetting norm
SigmaSS, D(norm sigma)= 0.8172432506
FSD , D(norm sigma)= 0.0002754688
WamefSD, D(norm sigma)= -0.0067603800
WmnieSD, D(norm sigma)= 0.0514685363
WmaijDS, D(norm sigma)= 0.0204028269
WabejDS, D(norm sigma)= 0.0036956454
WnmjeDS, D(norm sigma)= 0.0000330339
WbmfeDS, D(norm sigma)= -0.0001310389
FDD_Fbe, D(norm sigma)= 1.6637731609
FDD_Fmj, D(norm sigma)= 1.6856853320
WmnijDD, D(norm sigma)= 0.5975575213
WabefDD, D(norm sigma)= 0.3851656539
WmbejDD, D(norm sigma)= -1.5435295633
WmnefDD XAF, D(norm sigma)= 0.0022047206
WmnefDD XLI, D(norm sigma)= 0.0002457227
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.8641196034
FSD , D(norm sigma)= 0.0000684751
WamefSD, D(norm sigma)= 0.0071761277
WmnieSD, D(norm sigma)= 0.0148518983
WmaijDS, D(norm sigma)= 0.0352908788
WabejDS, D(norm sigma)= 0.0085337502
WnmjeDS, D(norm sigma)= 0.0000362029
WbmfeDS, D(norm sigma)= -0.0002545960
FDD_Fbe, D(norm sigma)= 1.4043271483
FDD_Fmj, D(norm sigma)= 1.5342552112
WmnijDD, D(norm sigma)= 0.5556400118
WabefDD, D(norm sigma)= 0.3471202227
WmbejDD, D(norm sigma)= -1.3171467764
WmnefDD XAF, D(norm sigma)= 0.0020246195
WmnefDD XLI, D(norm sigma)= 0.0001943336
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
8 0.010657844626854 -0.015536601101576 -0.030680039737003 -0.029292588188390 -0.428554559475852
9 -0.012530412117822 -0.024214789644307 -0.060727965437599 -0.167182875592629 0.066375630610718
10 -0.063415413471565 0.037524117474142 -0.271853652535140 0.183557935798344 0.222859480569065
11 -0.005978371076930 -0.051235020962255 0.017030849585749 -0.248077132440441 0.265750833779478
5 6 7 8 9
0 -0.005896905466345 0.102606849956923 0.024334032877485 0.002055293685784 -0.008299648772462
1 -0.010861339809157 -0.015560069697008 0.076737103671315 -0.006427784144311 -0.035046154816363
2 -0.028108796147379 0.428956512099887 0.120340962288633 -0.030503723983486 -0.059809597163708
3 -0.265969651247661 -0.048513666011751 0.324486705140376 -0.028128367613298 -0.160749013842965
4 -0.120855351130253 -0.679916821070421 0.005329176296150 -0.420934615749212 0.074960258421076
5 2.614500956167780 -0.215003554223597 0.668128930591280 -0.306763685048880 0.283077435848722
6 -0.206533987019775 2.973282430131693 0.034706236179707 -0.227935617033214 -0.423441142517919
7 0.667289196542944 0.035788472027685 2.697286246894830 -0.231619396039528 -0.546429937141510
8 -0.309425467158127 -0.239850115387205 -0.226281734799516 2.940754460518770 0.278883285521112
9 0.283167473108993 -0.419855403334683 -0.546920517844038 0.272882667124572 2.868408930256360
10 0.020921351000558 -0.405504633989223 -0.079388249681336 -0.556183652143396 0.082538702074630
11 -0.280467668130484 -0.250508719765174 -0.578167130609670 0.155457985519877 -0.467241829753549
10 11
0 -0.070105184293356 -0.001395702455242
1 0.045406704115695 -0.052913921534176
2 -0.269084768584334 0.025898312221040
3 0.185026567592091 -0.249038764714703
4 0.217540436355863 0.269937813124100
5 0.016993818166655 -0.282107885303415
6 -0.413282107905849 -0.259556276532383
7 -0.077976616368822 -0.581710441582990
8 -0.559405011192035 0.156778589187103
9 0.085685477669205 -0.461748437336772
10 2.886890806240981 0.049143490575199
11 0.050183569891992 2.766543239246429
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0003230443894
Norm of residual vector 0 after precondition 0.0003230443894
1 0.4968839290 -2.33e-06 3.23e-04 N
Norm of residual vector af preconditioning 0.0000934824590
Norm of final new C in schmidt_add(): 0.999999999999998
Norm of residual vector 1 before precondition 0.0003941872870
Norm of residual vector 1 after precondition 0.0003941872870
2 0.5812992050 -2.43e-06 3.94e-04 N
Norm of residual vector af preconditioning 0.0001251138985
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=7 L=14 resetting norm
SigmaSS, D(norm sigma)= 1.0088819232
FSD , D(norm sigma)= 0.0000594366
WamefSD, D(norm sigma)= 0.0024790601
WmnieSD, D(norm sigma)= 0.0126523552
WmaijDS, D(norm sigma)= 0.0246914226
WabejDS, D(norm sigma)= 0.0109956628
WnmjeDS, D(norm sigma)= 0.0002408662
WbmfeDS, D(norm sigma)= -0.0009911294
FDD_Fbe, D(norm sigma)= 1.4914036675
FDD_Fmj, D(norm sigma)= 1.7846693451
WmnijDD, D(norm sigma)= 0.5787062552
WabefDD, D(norm sigma)= 0.3622969926
WmbejDD, D(norm sigma)= -1.4267425728
WmnefDD XAF, D(norm sigma)= 0.0023755340
WmnefDD XLI, D(norm sigma)= 0.0004005912
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.8664909993
FSD , D(norm sigma)= 0.0000031294
WamefSD, D(norm sigma)= 0.0145819024
WmnieSD, D(norm sigma)= 0.0044311322
WmaijDS, D(norm sigma)= 0.0316509833
WabejDS, D(norm sigma)= 0.0101362668
WnmjeDS, D(norm sigma)= 0.0000296283
WbmfeDS, D(norm sigma)= 0.0000174174
FDD_Fbe, D(norm sigma)= 1.3913812443
FDD_Fmj, D(norm sigma)= 1.6216129741
WmnijDD, D(norm sigma)= 0.5575201810
WabefDD, D(norm sigma)= 0.3456605613
WmbejDD, D(norm sigma)= -1.3258309131
WmnefDD XAF, D(norm sigma)= 0.0025179514
WmnefDD XLI, D(norm sigma)= 0.0006238416
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
8 0.010657844626854 -0.015536601101576 -0.030680039737003 -0.029292588188390 -0.428554559475852
9 -0.012530412117822 -0.024214789644307 -0.060727965437599 -0.167182875592629 0.066375630610718
10 -0.063415413471565 0.037524117474142 -0.271853652535140 0.183557935798344 0.222859480569065
11 -0.005978371076930 -0.051235020962255 0.017030849585749 -0.248077132440441 0.265750833779478
12 0.015407635113491 0.009612237772447 0.091737437362448 0.051505359706473 0.080488593407142
13 0.001964515073910 0.007363850098500 0.020167789599265 0.066628341551443 0.095701998973818
5 6 7 8 9
0 -0.005896905466345 0.102606849956923 0.024334032877485 0.002055293685784 -0.008299648772462
1 -0.010861339809157 -0.015560069697008 0.076737103671315 -0.006427784144311 -0.035046154816363
2 -0.028108796147379 0.428956512099887 0.120340962288633 -0.030503723983486 -0.059809597163708
3 -0.265969651247661 -0.048513666011751 0.324486705140376 -0.028128367613298 -0.160749013842965
4 -0.120855351130253 -0.679916821070421 0.005329176296150 -0.420934615749212 0.074960258421076
5 2.614500956167780 -0.215003554223597 0.668128930591280 -0.306763685048880 0.283077435848722
6 -0.206533987019775 2.973282430131693 0.034706236179707 -0.227935617033214 -0.423441142517919
7 0.667289196542944 0.035788472027685 2.697286246894830 -0.231619396039528 -0.546429937141510
8 -0.309425467158127 -0.239850115387205 -0.226281734799516 2.940754460518770 0.278883285521112
9 0.283167473108993 -0.419855403334683 -0.546920517844038 0.272882667124572 2.868408930256360
10 0.020921351000558 -0.405504633989223 -0.079388249681336 -0.556183652143396 0.082538702074630
11 -0.280467668130484 -0.250508719765174 -0.578167130609670 0.155457985519877 -0.467241829753549
12 -0.040066029477923 0.153601638723962 -0.046753220809886 -0.434114933295016 0.081265146216261
13 -0.183358493443851 -0.155777153569197 0.101805661186351 0.017548263443173 -0.349292094756911
10 11 12 13
0 -0.070105184293356 -0.001395702455242 0.024543505909501 0.007558431607750
1 0.045406704115695 -0.052913921534176 0.003880278085978 0.015011778602522
2 -0.269084768584334 0.025898312221040 0.093472322292306 0.024253699609296
3 0.185026567592091 -0.249038764714703 0.052477300035758 0.071491015615921
4 0.217540436355863 0.269937813124100 0.086628891304475 0.108437958654703
5 0.016993818166655 -0.282107885303415 -0.039816970240471 -0.184554316974093
6 -0.413282107905849 -0.259556276532383 0.157805799226563 -0.155154997047995
7 -0.077976616368822 -0.581710441582990 -0.049654670109724 0.096483272634303
8 -0.559405011192035 0.156778589187103 -0.433542732257225 0.022924228777312
9 0.085685477669205 -0.461748437336772 0.084574247527350 -0.345170856025698
10 2.886890806240981 0.049143490575199 -0.757613622188295 0.151932642253945
11 0.050183569891992 2.766543239246429 -0.184757348653491 -0.776691141739975
12 -0.759969244204644 -0.178850163589368 2.926497327478284 -0.350524435401530
13 0.154576205600995 -0.771739162445492 -0.346242936736653 2.780477527241900
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000800733177
Norm of residual vector 0 after precondition 0.0000800733177
1 0.4968843048 3.76e-07 8.01e-05 N
Norm of residual vector af preconditioning 0.0000202184309
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0001093072321
Norm of residual vector 1 after precondition 0.0001093072321
2 0.5812995943 3.89e-07 1.09e-04 N
Norm of residual vector af preconditioning 0.0000370711411
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=8 L=16 resetting norm
SigmaSS, D(norm sigma)= 0.9545588540
FSD , D(norm sigma)= 0.0000002379
WamefSD, D(norm sigma)= 0.0027780756
WmnieSD, D(norm sigma)= 0.0582363106
WmaijDS, D(norm sigma)= 0.0112190415
WabejDS, D(norm sigma)= -0.0000644583
WnmjeDS, D(norm sigma)= 0.0000042635
WbmfeDS, D(norm sigma)= -0.0001035136
FDD_Fbe, D(norm sigma)= 1.7664615011
FDD_Fmj, D(norm sigma)= 2.0753456885
WmnijDD, D(norm sigma)= 0.6478417981
WabefDD, D(norm sigma)= 0.3995858833
WmbejDD, D(norm sigma)= -1.4908933691
WmnefDD XAF, D(norm sigma)= 0.0038258391
WmnefDD XLI, D(norm sigma)= 0.0002770643
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.8728732913
FSD , D(norm sigma)= 0.0001936562
WamefSD, D(norm sigma)= -0.0019865645
WmnieSD, D(norm sigma)= 0.0423363833
WmaijDS, D(norm sigma)= 0.0284010391
WabejDS, D(norm sigma)= 0.0102227136
WnmjeDS, D(norm sigma)= 0.0003257112
WbmfeDS, D(norm sigma)= -0.0014612368
FDD_Fbe, D(norm sigma)= 1.4482515853
FDD_Fmj, D(norm sigma)= 1.7385113824
WmnijDD, D(norm sigma)= 0.5987422358
WabefDD, D(norm sigma)= 0.3906437003
WmbejDD, D(norm sigma)= -1.3712998540
WmnefDD XAF, D(norm sigma)= 0.0021409686
WmnefDD XLI, D(norm sigma)= 0.0001050431
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
8 0.010657844626854 -0.015536601101576 -0.030680039737003 -0.029292588188390 -0.428554559475852
9 -0.012530412117822 -0.024214789644307 -0.060727965437599 -0.167182875592629 0.066375630610718
10 -0.063415413471565 0.037524117474142 -0.271853652535140 0.183557935798344 0.222859480569065
11 -0.005978371076930 -0.051235020962255 0.017030849585749 -0.248077132440441 0.265750833779478
12 0.015407635113491 0.009612237772447 0.091737437362448 0.051505359706473 0.080488593407142
13 0.001964515073910 0.007363850098500 0.020167789599265 0.066628341551443 0.095701998973818
14 0.012770700958538 -0.000166974649662 0.067389583239085 0.007394024446690 0.030683332064120
15 0.025452406691401 -0.002558573877846 0.093882998868147 -0.006382790517149 -0.141633647667434
5 6 7 8 9
0 -0.005896905466345 0.102606849956923 0.024334032877485 0.002055293685784 -0.008299648772462
1 -0.010861339809157 -0.015560069697008 0.076737103671315 -0.006427784144311 -0.035046154816363
2 -0.028108796147379 0.428956512099887 0.120340962288633 -0.030503723983486 -0.059809597163708
3 -0.265969651247661 -0.048513666011751 0.324486705140376 -0.028128367613298 -0.160749013842965
4 -0.120855351130253 -0.679916821070421 0.005329176296150 -0.420934615749212 0.074960258421076
5 2.614500956167780 -0.215003554223597 0.668128930591280 -0.306763685048880 0.283077435848722
6 -0.206533987019775 2.973282430131693 0.034706236179707 -0.227935617033214 -0.423441142517919
7 0.667289196542944 0.035788472027685 2.697286246894830 -0.231619396039528 -0.546429937141510
8 -0.309425467158127 -0.239850115387205 -0.226281734799516 2.940754460518770 0.278883285521112
9 0.283167473108993 -0.419855403334683 -0.546920517844038 0.272882667124572 2.868408930256360
10 0.020921351000558 -0.405504633989223 -0.079388249681336 -0.556183652143396 0.082538702074630
11 -0.280467668130484 -0.250508719765174 -0.578167130609670 0.155457985519877 -0.467241829753549
12 -0.040066029477923 0.153601638723962 -0.046753220809886 -0.434114933295016 0.081265146216261
13 -0.183358493443851 -0.155777153569197 0.101805661186351 0.017548263443173 -0.349292094756911
14 -0.029689061167199 0.049446913745425 0.191367040317436 -0.172772701798489 -0.434918593721683
15 0.003086528793108 0.118912289611431 0.140316031967735 -0.088578012242606 -0.481821545523914
10 11 12 13 14
0 -0.070105184293356 -0.001395702455242 0.024543505909501 0.007558431607750 0.013855619483188
1 0.045406704115695 -0.052913921534176 0.003880278085978 0.015011778602522 -0.000406338938925
2 -0.269084768584334 0.025898312221040 0.093472322292306 0.024253699609296 0.063497404209855
3 0.185026567592091 -0.249038764714703 0.052477300035758 0.071491015615921 0.010309056780007
4 0.217540436355863 0.269937813124100 0.086628891304475 0.108437958654703 0.036702131112940
5 0.016993818166655 -0.282107885303415 -0.039816970240471 -0.184554316974093 -0.027440974303318
6 -0.413282107905849 -0.259556276532383 0.157805799226563 -0.155154997047995 0.051886193833441
7 -0.077976616368822 -0.581710441582990 -0.049654670109724 0.096483272634303 0.195534240657446
8 -0.559405011192035 0.156778589187103 -0.433542732257225 0.022924228777312 -0.172731280842660
9 0.085685477669205 -0.461748437336772 0.084574247527350 -0.345170856025698 -0.438372648132060
10 2.886890806240981 0.049143490575199 -0.757613622188295 0.151932642253945 0.206980168312783
11 0.050183569891992 2.766543239246429 -0.184757348653491 -0.776691141739975 0.190666007513187
12 -0.759969244204644 -0.178850163589368 2.926497327478284 -0.350524435401530 0.756014223599675
13 0.154576205600995 -0.771739162445492 -0.346242936736653 2.780477527241900 0.104503043411018
14 0.208686520117143 0.185040600621850 0.750630991605615 0.101175575182742 3.398417799917270
15 -0.090177050888232 0.290661771357389 0.052945415815770 0.778231754155797 -0.199014321550461
15
0 0.026804628070494
1 -0.001751934423674
2 0.084467656913642
3 -0.006718051199527
4 -0.138853676404867
5 0.005625163236206
6 0.123929578221184
7 0.143564458949299
8 -0.084201821137100
9 -0.485870292320493
10 -0.093459573692394
11 0.291166108264436
12 0.053375929608580
13 0.774902600034246
14 -0.193808851856281
15 2.917336924155997
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000176684016
Norm of residual vector 0 after precondition 0.0000176684016
1 0.4968843219 1.71e-08 1.77e-05 N
Norm of residual vector af preconditioning 0.0000055091288
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0000322998670
Norm of residual vector 1 after precondition 0.0000322998670
2 0.5812996686 7.43e-08 3.23e-05 N
Norm of residual vector af preconditioning 0.0000096915233
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=9 L=18 resetting norm
SigmaSS, D(norm sigma)= 1.0227063217
FSD , D(norm sigma)= 0.0001928143
WamefSD, D(norm sigma)= 0.0378579733
WmnieSD, D(norm sigma)= 0.0358187467
WmaijDS, D(norm sigma)= 0.0237855099
WabejDS, D(norm sigma)= 0.0026312842
WnmjeDS, D(norm sigma)= 0.0000245469
WbmfeDS, D(norm sigma)= -0.0009846808
FDD_Fbe, D(norm sigma)= 1.4747060767
FDD_Fmj, D(norm sigma)= 1.6160995551
WmnijDD, D(norm sigma)= 0.5614070798
WabefDD, D(norm sigma)= 0.3921000017
WmbejDD, D(norm sigma)= -1.3948322761
WmnefDD XAF, D(norm sigma)= 0.0027793187
WmnefDD XLI, D(norm sigma)= 0.0020382087
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.6676185874
FSD , D(norm sigma)= 0.0001041362
WamefSD, D(norm sigma)= 0.0314070572
WmnieSD, D(norm sigma)= 0.0633186345
WmaijDS, D(norm sigma)= 0.0075317405
WabejDS, D(norm sigma)= 0.0005921520
WnmjeDS, D(norm sigma)= 0.0000045953
WbmfeDS, D(norm sigma)= -0.0000234364
FDD_Fbe, D(norm sigma)= 1.7882677029
FDD_Fmj, D(norm sigma)= 2.0677498190
WmnijDD, D(norm sigma)= 0.6705894164
WabefDD, D(norm sigma)= 0.4436872809
WmbejDD, D(norm sigma)= -1.5257205162
WmnefDD XAF, D(norm sigma)= 0.0035263306
WmnefDD XLI, D(norm sigma)= 0.0016344684
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
8 0.010657844626854 -0.015536601101576 -0.030680039737003 -0.029292588188390 -0.428554559475852
9 -0.012530412117822 -0.024214789644307 -0.060727965437599 -0.167182875592629 0.066375630610718
10 -0.063415413471565 0.037524117474142 -0.271853652535140 0.183557935798344 0.222859480569065
11 -0.005978371076930 -0.051235020962255 0.017030849585749 -0.248077132440441 0.265750833779478
12 0.015407635113491 0.009612237772447 0.091737437362448 0.051505359706473 0.080488593407142
13 0.001964515073910 0.007363850098500 0.020167789599265 0.066628341551443 0.095701998973818
14 0.012770700958538 -0.000166974649662 0.067389583239085 0.007394024446690 0.030683332064120
15 0.025452406691401 -0.002558573877846 0.093882998868147 -0.006382790517149 -0.141633647667434
16 -0.024009147252665 0.004004850059642 -0.117976740543931 0.039036267846206 0.021334586201879
17 -0.016235911607510 -0.031728256844306 -0.076268954637182 -0.165316322502505 0.014962286799641
5 6 7 8 9
0 -0.005896905466345 0.102606849956923 0.024334032877485 0.002055293685784 -0.008299648772462
1 -0.010861339809157 -0.015560069697008 0.076737103671315 -0.006427784144311 -0.035046154816363
2 -0.028108796147379 0.428956512099887 0.120340962288633 -0.030503723983486 -0.059809597163708
3 -0.265969651247661 -0.048513666011751 0.324486705140376 -0.028128367613298 -0.160749013842965
4 -0.120855351130253 -0.679916821070421 0.005329176296150 -0.420934615749212 0.074960258421076
5 2.614500956167780 -0.215003554223597 0.668128930591280 -0.306763685048880 0.283077435848722
6 -0.206533987019775 2.973282430131693 0.034706236179707 -0.227935617033214 -0.423441142517919
7 0.667289196542944 0.035788472027685 2.697286246894830 -0.231619396039528 -0.546429937141510
8 -0.309425467158127 -0.239850115387205 -0.226281734799516 2.940754460518770 0.278883285521112
9 0.283167473108993 -0.419855403334683 -0.546920517844038 0.272882667124572 2.868408930256360
10 0.020921351000558 -0.405504633989223 -0.079388249681336 -0.556183652143396 0.082538702074630
11 -0.280467668130484 -0.250508719765174 -0.578167130609670 0.155457985519877 -0.467241829753549
12 -0.040066029477923 0.153601638723962 -0.046753220809886 -0.434114933295016 0.081265146216261
13 -0.183358493443851 -0.155777153569197 0.101805661186351 0.017548263443173 -0.349292094756911
14 -0.029689061167199 0.049446913745425 0.191367040317436 -0.172772701798489 -0.434918593721683
15 0.003086528793108 0.118912289611431 0.140316031967735 -0.088578012242606 -0.481821545523914
16 -0.131261062605311 -0.167653175554717 -0.115732040501861 -0.052868898881155 0.013373817626695
17 -0.005058475082383 -0.064972248985414 -0.120126367726484 -0.101443431585908 0.024492624868749
10 11 12 13 14
0 -0.070105184293356 -0.001395702455242 0.024543505909501 0.007558431607750 0.013855619483188
1 0.045406704115695 -0.052913921534176 0.003880278085978 0.015011778602522 -0.000406338938925
2 -0.269084768584334 0.025898312221040 0.093472322292306 0.024253699609296 0.063497404209855
3 0.185026567592091 -0.249038764714703 0.052477300035758 0.071491015615921 0.010309056780007
4 0.217540436355863 0.269937813124100 0.086628891304475 0.108437958654703 0.036702131112940
5 0.016993818166655 -0.282107885303415 -0.039816970240471 -0.184554316974093 -0.027440974303318
6 -0.413282107905849 -0.259556276532383 0.157805799226563 -0.155154997047995 0.051886193833441
7 -0.077976616368822 -0.581710441582990 -0.049654670109724 0.096483272634303 0.195534240657446
8 -0.559405011192035 0.156778589187103 -0.433542732257225 0.022924228777312 -0.172731280842660
9 0.085685477669205 -0.461748437336772 0.084574247527350 -0.345170856025698 -0.438372648132060
10 2.886890806240981 0.049143490575199 -0.757613622188295 0.151932642253945 0.206980168312783
11 0.050183569891992 2.766543239246429 -0.184757348653491 -0.776691141739975 0.190666007513187
12 -0.759969244204644 -0.178850163589368 2.926497327478284 -0.350524435401530 0.756014223599675
13 0.154576205600995 -0.771739162445492 -0.346242936736653 2.780477527241900 0.104503043411018
14 0.208686520117143 0.185040600621850 0.750630991605615 0.101175575182742 3.398417799917270
15 -0.090177050888232 0.290661771357389 0.052945415815770 0.778231754155797 -0.199014321550461
16 0.354400872273164 0.202432440664529 -0.507282596027866 -0.200448286136570 0.482949155177033
17 0.232023378462662 0.214313273019850 -0.050827847943070 -0.203591273187808 -0.242206597536425
15 16 17
0 0.026804628070494 -0.031304153694238 -0.010093871499419
1 -0.001751934423674 0.002451499016732 -0.040966248281695
2 0.084467656913642 -0.118951168972952 -0.076055649433748
3 -0.006718051199527 0.039848820565164 -0.164235773094321
4 -0.138853676404867 0.023235010956280 0.018939279851252
5 0.005625163236206 -0.130802517673254 -0.006940697186094
6 0.123929578221184 -0.158320226923310 -0.063293813000298
7 0.143564458949299 -0.117404822611651 -0.122255882943248
8 -0.084201821137100 -0.059501277157672 -0.098743372838714
9 -0.485870292320493 0.013224799693864 0.025356035727438
10 -0.093459573692394 0.359777382966238 0.230175542006346
11 0.291166108264436 0.207296693529477 0.210411539630259
12 0.053375929608580 -0.505702392082926 -0.056089605623294
13 0.774902600034246 -0.197273755153125 -0.206688884739994
14 -0.193808851856281 0.471660131637629 -0.242263034844301
15 2.917336924155997 0.146988194897833 0.672516977021670
16 0.155588374987940 2.976717797705997 -0.033684760372265
17 0.669136544255277 -0.034299021508624 3.220421832457817
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000036364559
Norm of residual vector 0 after precondition 0.0000036364559
1 0.4968843051 -1.68e-08 3.64e-06 N
Norm of residual vector af preconditioning 0.0000009593133
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0000080296065
Norm of residual vector 1 after precondition 0.0000080296065
2 0.5812995880 -8.06e-08 8.03e-06 N
Norm of residual vector af preconditioning 0.0000021427986
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=10 L=20 resetting norm
SigmaSS, D(norm sigma)= 1.2801864799
FSD , D(norm sigma)= 0.0002481202
WamefSD, D(norm sigma)= 0.0147501560
WmnieSD, D(norm sigma)= 0.0301220413
WmaijDS, D(norm sigma)= 0.0212520392
WabejDS, D(norm sigma)= 0.0035791889
WnmjeDS, D(norm sigma)= 0.0000067560
WbmfeDS, D(norm sigma)= -0.0004454610
FDD_Fbe, D(norm sigma)= 1.4073202316
FDD_Fmj, D(norm sigma)= 1.7475856263
WmnijDD, D(norm sigma)= 0.5378207825
WabefDD, D(norm sigma)= 0.3322014173
WmbejDD, D(norm sigma)= -1.3276439626
WmnefDD XAF, D(norm sigma)= 0.0020669740
WmnefDD XLI, D(norm sigma)= 0.0004500500
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.9410613205
FSD , D(norm sigma)= 0.0002806295
WamefSD, D(norm sigma)= 0.0382749300
WmnieSD, D(norm sigma)= 0.0609967389
WmaijDS, D(norm sigma)= 0.0132340624
WabejDS, D(norm sigma)= 0.0043344560
WnmjeDS, D(norm sigma)= 0.0001575265
WbmfeDS, D(norm sigma)= -0.0008937073
FDD_Fbe, D(norm sigma)= 1.7757962540
FDD_Fmj, D(norm sigma)= 2.0634987945
WmnijDD, D(norm sigma)= 0.6273873533
WabefDD, D(norm sigma)= 0.4035261038
WmbejDD, D(norm sigma)= -1.4312644643
WmnefDD XAF, D(norm sigma)= 0.0028317996
WmnefDD XLI, D(norm sigma)= 0.0002692869
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
8 0.010657844626854 -0.015536601101576 -0.030680039737003 -0.029292588188390 -0.428554559475852
9 -0.012530412117822 -0.024214789644307 -0.060727965437599 -0.167182875592629 0.066375630610718
10 -0.063415413471565 0.037524117474142 -0.271853652535140 0.183557935798344 0.222859480569065
11 -0.005978371076930 -0.051235020962255 0.017030849585749 -0.248077132440441 0.265750833779478
12 0.015407635113491 0.009612237772447 0.091737437362448 0.051505359706473 0.080488593407142
13 0.001964515073910 0.007363850098500 0.020167789599265 0.066628341551443 0.095701998973818
14 0.012770700958538 -0.000166974649662 0.067389583239085 0.007394024446690 0.030683332064120
15 0.025452406691401 -0.002558573877846 0.093882998868147 -0.006382790517149 -0.141633647667434
16 -0.024009147252665 0.004004850059642 -0.117976740543931 0.039036267846206 0.021334586201879
17 -0.016235911607510 -0.031728256844306 -0.076268954637182 -0.165316322502505 0.014962286799641
18 0.016074709453429 -0.010520791033223 0.081366394386585 -0.047646529640662 0.053220917908167
19 -0.013523742302484 -0.012734352462312 -0.080343304997133 -0.064406656134312 -0.086286973333346
5 6 7 8 9
0 -0.005896905466345 0.102606849956923 0.024334032877485 0.002055293685784 -0.008299648772462
1 -0.010861339809157 -0.015560069697008 0.076737103671315 -0.006427784144311 -0.035046154816363
2 -0.028108796147379 0.428956512099887 0.120340962288633 -0.030503723983486 -0.059809597163708
3 -0.265969651247661 -0.048513666011751 0.324486705140376 -0.028128367613298 -0.160749013842965
4 -0.120855351130253 -0.679916821070421 0.005329176296150 -0.420934615749212 0.074960258421076
5 2.614500956167780 -0.215003554223597 0.668128930591280 -0.306763685048880 0.283077435848722
6 -0.206533987019775 2.973282430131693 0.034706236179707 -0.227935617033214 -0.423441142517919
7 0.667289196542944 0.035788472027685 2.697286246894830 -0.231619396039528 -0.546429937141510
8 -0.309425467158127 -0.239850115387205 -0.226281734799516 2.940754460518770 0.278883285521112
9 0.283167473108993 -0.419855403334683 -0.546920517844038 0.272882667124572 2.868408930256360
10 0.020921351000558 -0.405504633989223 -0.079388249681336 -0.556183652143396 0.082538702074630
11 -0.280467668130484 -0.250508719765174 -0.578167130609670 0.155457985519877 -0.467241829753549
12 -0.040066029477923 0.153601638723962 -0.046753220809886 -0.434114933295016 0.081265146216261
13 -0.183358493443851 -0.155777153569197 0.101805661186351 0.017548263443173 -0.349292094756911
14 -0.029689061167199 0.049446913745425 0.191367040317436 -0.172772701798489 -0.434918593721683
15 0.003086528793108 0.118912289611431 0.140316031967735 -0.088578012242606 -0.481821545523914
16 -0.131261062605311 -0.167653175554717 -0.115732040501861 -0.052868898881155 0.013373817626695
17 -0.005058475082383 -0.064972248985414 -0.120126367726484 -0.101443431585908 0.024492624868749
18 -0.047946812825646 -0.130195562144097 -0.051078669910686 0.160371099015145 0.042394293308903
19 -0.018473823000885 0.027987868269038 -0.129909925524696 -0.027612488371831 0.047152475282156
10 11 12 13 14
0 -0.070105184293356 -0.001395702455242 0.024543505909501 0.007558431607750 0.013855619483188
1 0.045406704115695 -0.052913921534176 0.003880278085978 0.015011778602522 -0.000406338938925
2 -0.269084768584334 0.025898312221040 0.093472322292306 0.024253699609296 0.063497404209855
3 0.185026567592091 -0.249038764714703 0.052477300035758 0.071491015615921 0.010309056780007
4 0.217540436355863 0.269937813124100 0.086628891304475 0.108437958654703 0.036702131112940
5 0.016993818166655 -0.282107885303415 -0.039816970240471 -0.184554316974093 -0.027440974303318
6 -0.413282107905849 -0.259556276532383 0.157805799226563 -0.155154997047995 0.051886193833441
7 -0.077976616368822 -0.581710441582990 -0.049654670109724 0.096483272634303 0.195534240657446
8 -0.559405011192035 0.156778589187103 -0.433542732257225 0.022924228777312 -0.172731280842660
9 0.085685477669205 -0.461748437336772 0.084574247527350 -0.345170856025698 -0.438372648132060
10 2.886890806240981 0.049143490575199 -0.757613622188295 0.151932642253945 0.206980168312783
11 0.050183569891992 2.766543239246429 -0.184757348653491 -0.776691141739975 0.190666007513187
12 -0.759969244204644 -0.178850163589368 2.926497327478284 -0.350524435401530 0.756014223599675
13 0.154576205600995 -0.771739162445492 -0.346242936736653 2.780477527241900 0.104503043411018
14 0.208686520117143 0.185040600621850 0.750630991605615 0.101175575182742 3.398417799917270
15 -0.090177050888232 0.290661771357389 0.052945415815770 0.778231754155797 -0.199014321550461
16 0.354400872273164 0.202432440664529 -0.507282596027866 -0.200448286136570 0.482949155177033
17 0.232023378462662 0.214313273019850 -0.050827847943070 -0.203591273187808 -0.242206597536425
18 0.002711249256655 0.099159324909119 -0.230513034115836 -0.182386889580000 -0.407402164192077
19 0.084916937560154 0.165114067990482 0.003682673971728 -0.360078659480819 0.009101747042997
15 16 17 18 19
0 0.026804628070494 -0.031304153694238 -0.010093871499419 0.010220735893833 -0.012488764197346
1 -0.001751934423674 0.002451499016732 -0.040966248281695 -0.012560936329201 -0.016964193998076
2 0.084467656913642 -0.118951168972952 -0.076055649433748 0.078673578612064 -0.082456579112637
3 -0.006718051199527 0.039848820565164 -0.164235773094321 -0.045639826538588 -0.062615031366528
4 -0.138853676404867 0.023235010956280 0.018939279851252 0.061529975948341 -0.083932658579570
5 0.005625163236206 -0.130802517673254 -0.006940697186094 -0.044785624028220 -0.020034093905558
6 0.123929578221184 -0.158320226923310 -0.063293813000298 -0.130250191264866 0.027279861983366
7 0.143564458949299 -0.117404822611651 -0.122255882943248 -0.051287651371149 -0.130012329366739
8 -0.084201821137100 -0.059501277157672 -0.098743372838714 0.163183795369895 -0.026306232328929
9 -0.485870292320493 0.013224799693864 0.025356035727438 0.043587932854215 0.047002471592143
10 -0.093459573692394 0.359777382966238 0.230175542006346 0.002962871010804 0.081688248554505
11 0.291166108264436 0.207296693529477 0.210411539630259 0.101226911065600 0.161271969178769
12 0.053375929608580 -0.505702392082926 -0.056089605623294 -0.218947753505278 -0.002271700725265
13 0.774902600034246 -0.197273755153125 -0.206688884739994 -0.172229330517143 -0.366442510407870
14 -0.193808851856281 0.471660131637629 -0.242263034844301 -0.413011976672900 0.013112698649601
15 2.917336924155997 0.146988194897833 0.672516977021670 -0.112820804968106 -0.442787287444498
16 0.155588374987940 2.976717797705997 -0.033684760372265 0.529914120781216 0.060782904929071
17 0.669136544255277 -0.034299021508624 3.220421832457817 -0.133224327979685 0.788298131175192
18 -0.107927388063134 0.527009497750994 -0.139048542417800 3.198422686231241 0.094069339955351
19 -0.446247966926017 0.059849056867013 0.791083514539905 0.096468305123993 3.474825277728678
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000007169258
Norm of residual vector 0 after precondition 0.0000007169258
1 0.4968843110 5.92e-09 7.17e-07 Y
Norm of residual vector 1 before precondition 0.0000016923327
Norm of residual vector 1 after precondition 0.0000016923327
2 0.5812995909 2.85e-09 1.69e-06 N
Norm of residual vector af preconditioning 0.0000005178897
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=11 L=21 resetting norm
SigmaSS, D(norm sigma)= 0.9924097511
FSD , D(norm sigma)= 0.0001468445
WamefSD, D(norm sigma)= 0.0333727355
WmnieSD, D(norm sigma)= 0.0459516308
WmaijDS, D(norm sigma)= 0.0194085362
WabejDS, D(norm sigma)= 0.0035514314
WnmjeDS, D(norm sigma)= -0.0000514697
WbmfeDS, D(norm sigma)= 0.0000135038
FDD_Fbe, D(norm sigma)= 1.4068944341
FDD_Fmj, D(norm sigma)= 1.7911871904
WmnijDD, D(norm sigma)= 0.5708736534
WabefDD, D(norm sigma)= 0.3696713043
WmbejDD, D(norm sigma)= -1.2929011713
WmnefDD XAF, D(norm sigma)= 0.0020195654
WmnefDD XLI, D(norm sigma)= 0.0004809138
resetting norm
The G Matrix
0 1 2 3 4
0 0.599321489713598 -0.000191999934144 0.486647927521571 0.012299064261545 0.008614379464918
1 0.000000000000000 0.667435958644689 0.009098877556931 0.444906911021810 0.007701077217287
2 0.432423430852457 0.004487760857390 2.601161880538681 0.025840887515898 0.265977215949249
3 0.008081430485521 0.402744748394313 0.025929350732033 2.694557595567305 0.009716041453347
4 -0.001464368003419 0.005607701352558 0.290643480452774 0.005934522809865 2.071176455622538
5 -0.000669477437476 0.002316500940017 -0.027112890298067 -0.276678989600914 -0.122321471984332
6 0.093702943153410 -0.012405797663404 0.423798593642034 -0.050252311676814 -0.662082441558605
7 0.024603076347649 0.066128164184868 0.115415522394772 0.318432376156694 -0.002633552957934
8 0.010657844626854 -0.015536601101576 -0.030680039737003 -0.029292588188390 -0.428554559475852
9 -0.012530412117822 -0.024214789644307 -0.060727965437599 -0.167182875592629 0.066375630610718
10 -0.063415413471565 0.037524117474142 -0.271853652535140 0.183557935798344 0.222859480569065
11 -0.005978371076930 -0.051235020962255 0.017030849585749 -0.248077132440441 0.265750833779478
12 0.015407635113491 0.009612237772447 0.091737437362448 0.051505359706473 0.080488593407142
13 0.001964515073910 0.007363850098500 0.020167789599265 0.066628341551443 0.095701998973818
14 0.012770700958538 -0.000166974649662 0.067389583239085 0.007394024446690 0.030683332064120
15 0.025452406691401 -0.002558573877846 0.093882998868147 -0.006382790517149 -0.141633647667434
16 -0.024009147252665 0.004004850059642 -0.117976740543931 0.039036267846206 0.021334586201879
17 -0.016235911607510 -0.031728256844306 -0.076268954637182 -0.165316322502505 0.014962286799641
18 0.016074709453429 -0.010520791033223 0.081366394386585 -0.047646529640662 0.053220917908167
19 -0.013523742302484 -0.012734352462312 -0.080343304997133 -0.064406656134312 -0.086286973333346
20 0.000971101517510 0.024188654358056 -0.009664214706801 0.114195207355380 -0.076970923884935
5 6 7 8 9
0 -0.005896905466345 0.102606849956923 0.024334032877485 0.002055293685784 -0.008299648772462
1 -0.010861339809157 -0.015560069697008 0.076737103671315 -0.006427784144311 -0.035046154816363
2 -0.028108796147379 0.428956512099887 0.120340962288633 -0.030503723983486 -0.059809597163708
3 -0.265969651247661 -0.048513666011751 0.324486705140376 -0.028128367613298 -0.160749013842965
4 -0.120855351130253 -0.679916821070421 0.005329176296150 -0.420934615749212 0.074960258421076
5 2.614500956167780 -0.215003554223597 0.668128930591280 -0.306763685048880 0.283077435848722
6 -0.206533987019775 2.973282430131693 0.034706236179707 -0.227935617033214 -0.423441142517919
7 0.667289196542944 0.035788472027685 2.697286246894830 -0.231619396039528 -0.546429937141510
8 -0.309425467158127 -0.239850115387205 -0.226281734799516 2.940754460518770 0.278883285521112
9 0.283167473108993 -0.419855403334683 -0.546920517844038 0.272882667124572 2.868408930256360
10 0.020921351000558 -0.405504633989223 -0.079388249681336 -0.556183652143396 0.082538702074630
11 -0.280467668130484 -0.250508719765174 -0.578167130609670 0.155457985519877 -0.467241829753549
12 -0.040066029477923 0.153601638723962 -0.046753220809886 -0.434114933295016 0.081265146216261
13 -0.183358493443851 -0.155777153569197 0.101805661186351 0.017548263443173 -0.349292094756911
14 -0.029689061167199 0.049446913745425 0.191367040317436 -0.172772701798489 -0.434918593721683
15 0.003086528793108 0.118912289611431 0.140316031967735 -0.088578012242606 -0.481821545523914
16 -0.131261062605311 -0.167653175554717 -0.115732040501861 -0.052868898881155 0.013373817626695
17 -0.005058475082383 -0.064972248985414 -0.120126367726484 -0.101443431585908 0.024492624868749
18 -0.047946812825646 -0.130195562144097 -0.051078669910686 0.160371099015145 0.042394293308903
19 -0.018473823000885 0.027987868269038 -0.129909925524696 -0.027612488371831 0.047152475282156
20 0.108772488900208 0.021994077035616 0.137898311176041 0.061756446337814 0.012855213138074
10 11 12 13 14
0 -0.070105184293356 -0.001395702455242 0.024543505909501 0.007558431607750 0.013855619483188
1 0.045406704115695 -0.052913921534176 0.003880278085978 0.015011778602522 -0.000406338938925
2 -0.269084768584334 0.025898312221040 0.093472322292306 0.024253699609296 0.063497404209855
3 0.185026567592091 -0.249038764714703 0.052477300035758 0.071491015615921 0.010309056780007
4 0.217540436355863 0.269937813124100 0.086628891304475 0.108437958654703 0.036702131112940
5 0.016993818166655 -0.282107885303415 -0.039816970240471 -0.184554316974093 -0.027440974303318
6 -0.413282107905849 -0.259556276532383 0.157805799226563 -0.155154997047995 0.051886193833441
7 -0.077976616368822 -0.581710441582990 -0.049654670109724 0.096483272634303 0.195534240657446
8 -0.559405011192035 0.156778589187103 -0.433542732257225 0.022924228777312 -0.172731280842660
9 0.085685477669205 -0.461748437336772 0.084574247527350 -0.345170856025698 -0.438372648132060
10 2.886890806240981 0.049143490575199 -0.757613622188295 0.151932642253945 0.206980168312783
11 0.050183569891992 2.766543239246429 -0.184757348653491 -0.776691141739975 0.190666007513187
12 -0.759969244204644 -0.178850163589368 2.926497327478284 -0.350524435401530 0.756014223599675
13 0.154576205600995 -0.771739162445492 -0.346242936736653 2.780477527241900 0.104503043411018
14 0.208686520117143 0.185040600621850 0.750630991605615 0.101175575182742 3.398417799917270
15 -0.090177050888232 0.290661771357389 0.052945415815770 0.778231754155797 -0.199014321550461
16 0.354400872273164 0.202432440664529 -0.507282596027866 -0.200448286136570 0.482949155177033
17 0.232023378462662 0.214313273019850 -0.050827847943070 -0.203591273187808 -0.242206597536425
18 0.002711249256655 0.099159324909119 -0.230513034115836 -0.182386889580000 -0.407402164192077
19 0.084916937560154 0.165114067990482 0.003682673971728 -0.360078659480819 0.009101747042997
20 0.070221840184142 -0.069253797024446 -0.132724026086800 0.058332283553474 -0.236077918353518
15 16 17 18 19
0 0.026804628070494 -0.031304153694238 -0.010093871499419 0.010220735893833 -0.012488764197346
1 -0.001751934423674 0.002451499016732 -0.040966248281695 -0.012560936329201 -0.016964193998076
2 0.084467656913642 -0.118951168972952 -0.076055649433748 0.078673578612064 -0.082456579112637
3 -0.006718051199527 0.039848820565164 -0.164235773094321 -0.045639826538588 -0.062615031366528
4 -0.138853676404867 0.023235010956280 0.018939279851252 0.061529975948341 -0.083932658579570
5 0.005625163236206 -0.130802517673254 -0.006940697186094 -0.044785624028220 -0.020034093905558
6 0.123929578221184 -0.158320226923310 -0.063293813000298 -0.130250191264866 0.027279861983366
7 0.143564458949299 -0.117404822611651 -0.122255882943248 -0.051287651371149 -0.130012329366739
8 -0.084201821137100 -0.059501277157672 -0.098743372838714 0.163183795369895 -0.026306232328929
9 -0.485870292320493 0.013224799693864 0.025356035727438 0.043587932854215 0.047002471592143
10 -0.093459573692394 0.359777382966238 0.230175542006346 0.002962871010804 0.081688248554505
11 0.291166108264436 0.207296693529477 0.210411539630259 0.101226911065600 0.161271969178769
12 0.053375929608580 -0.505702392082926 -0.056089605623294 -0.218947753505278 -0.002271700725265
13 0.774902600034246 -0.197273755153125 -0.206688884739994 -0.172229330517143 -0.366442510407870
14 -0.193808851856281 0.471660131637629 -0.242263034844301 -0.413011976672900 0.013112698649601
15 2.917336924155997 0.146988194897833 0.672516977021670 -0.112820804968106 -0.442787287444498
16 0.155588374987940 2.976717797705997 -0.033684760372265 0.529914120781216 0.060782904929071
17 0.669136544255277 -0.034299021508624 3.220421832457817 -0.133224327979685 0.788298131175192
18 -0.107927388063134 0.527009497750994 -0.139048542417800 3.198422686231241 0.094069339955351
19 -0.446247966926017 0.059849056867013 0.791083514539905 0.096468305123993 3.474825277728678
20 -0.104601574712555 -0.195654610872405 -0.172116206122378 0.156990438593958 0.906740342263186
20
0 0.003414256759915
1 0.026890584522699
2 -0.010147622176578
3 0.109475738479905
4 -0.075436016531150
5 0.111365233221364
6 0.021313284728255
7 0.137812641843622
8 0.063967867846684
9 0.015369973549467
10 0.065478073239506
11 -0.076477441389294
12 -0.138429690117713
13 0.055041834260535
14 -0.231309805486864
15 -0.097433728411802
16 -0.194524263060222
17 -0.174729837725772
18 0.155310815575152
19 0.906609494436906
20 3.024161314184074
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000007161516
Norm of residual vector 0 after precondition 0.0000007161516
1 0.4968843110 1.89e-11 7.16e-07 Y
Norm of residual vector 1 before precondition 0.0000004045378
Norm of residual vector 1 after precondition 0.0000004045378
2 0.5812995912 3.31e-10 4.05e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 0.9766179 0.0227738 -0.0189371 -0.0548333 -0.0891346 0.0164706 -0.0262172 0.0206271 -0.0302306 -0.1706158
2 0.0243044 -0.9805136 0.0013305 0.0193745 0.0172994 -0.0538988 -0.0719153 0.0213090 -0.0576062 -0.0194149
3 -0.2084790 -0.0063514 -0.0210202 -0.1013881 -0.2867624 0.0565303 -0.0759576 0.0576963 -0.1024163 -0.7483421
4 -0.0054256 0.1919671 -0.0081914 0.0009420 0.0856180 -0.2054396 -0.2759249 0.0801893 -0.2523619 -0.0744148
5 0.0447628 0.0094057 0.2185713 0.5228174 0.4464256 -0.1141347 0.2029844 -0.2405529 0.1066774 -0.1903166
6 0.0010017 0.0314869 -0.0315157 0.3077760 -0.0468181 -0.3177589 -0.4505697 0.1261315 -0.1923331 -0.0634302
7 0.0110861 0.0043569 -0.0941825 0.3023128 0.3929622 -0.0405836 0.0362332 0.1253717 -0.0599008 0.0358322
8 -0.0000918 -0.0087142 -0.2486482 -0.1482069 0.2529800 0.3961904 0.3320516 -0.0757819 0.1476450 -0.1574926
9 0.0024222 0.0015811 -0.0074704 0.4287348 -0.0190170 0.1298941 0.0738751 0.2250309 0.0571478 -0.3040317
10 -0.0000512 -0.0021996 -0.1340546 -0.2430954 0.4410773 0.1664925 0.0197698 0.1083809 -0.3608985 -0.1670772
11 0.0005416 0.0003312 -0.0843582 0.2745497 -0.1749983 0.3769674 0.0246157 0.4806233 -0.0002996 -0.0251439
12 0.0000041 -0.0006557 -0.4778601 -0.1202434 0.2631301 0.0268260 -0.1811624 0.0985966 -0.1881714 0.0323568
13 0.0001443 0.0000502 -0.3216441 0.3206415 -0.2522810 0.2433914 0.0430122 0.0857307 -0.0993835 0.2718932
14 0.0000092 -0.0001962 -0.4996018 0.0048582 0.1323609 -0.1480823 -0.2305960 -0.0670852 0.1901561 -0.0043991
15 -0.0000291 0.0000050 0.2189253 -0.1908727 0.2016834 -0.1700428 0.0152866 0.3063504 0.0409783 -0.1476651
16 -0.0000041 0.0000579 0.3966402 -0.0068907 0.1223438 0.3324418 -0.1245258 0.0614841 -0.4157893 0.1148298
17 0.0000070 -0.0000055 -0.1956686 0.1663354 -0.1593523 -0.0302731 0.1262079 -0.4829129 -0.3261933 -0.0574226
18 -0.0000000 -0.0000129 -0.1451185 -0.0264776 -0.0488528 -0.3667973 0.3127854 0.1718638 0.1570026 -0.1706853
19 -0.0000012 0.0000006 0.0282689 -0.0592443 0.0939354 -0.0438721 -0.0694742 0.3677245 0.2895464 0.2228759
20 -0.0000000 0.0000029 0.0862590 0.0282201 0.0955097 0.2932302 -0.4088088 -0.2538653 0.1946114 -0.0817716
21 0.0000000 -0.0000007 -0.0167563 -0.0134512 -0.0705620 -0.2177835 0.4008695 0.1383044 -0.4533782 0.1373746
11 12 13 14 15 16 17 18 19 20
1 0.0472183 -0.0251386 -0.0508167 0.0228804 -0.0445013 0.0395105 -0.0286206 0.0099552 -0.0075215 0.0290830
2 -0.1506315 -0.0242699 -0.0428099 0.0214321 0.0316693 0.0339857 0.0469598 0.0147364 -0.0060639 -0.0136428
3 0.2224567 -0.0994680 -0.2454933 0.1337015 -0.2106512 0.1651016 -0.1103083 0.0240202 -0.0211112 0.1085964
4 -0.7282113 -0.1554030 -0.2296900 0.0894973 0.1805946 0.1753399 0.1940980 0.0608723 -0.0171916 -0.0599520
5 0.1053540 -0.0469382 -0.1894729 0.3932531 -0.0516316 -0.1598850 0.1144971 -0.1080853 0.1085132 -0.1133772
6 0.0986341 0.2315664 0.3763666 0.0254937 -0.4155335 -0.1982537 0.2920274 0.0986851 -0.1002501 0.0539903
7 0.0918278 0.0125065 -0.3083292 -0.5694523 -0.1536952 0.3406952 -0.2148343 0.1630496 -0.0067568 0.2946902
8 -0.2645871 0.1869615 0.2965802 0.1410744 -0.2773285 0.1332075 0.3347272 0.2393702 -0.0309939 0.0096318
9 -0.1620663 0.0429521 0.4854006 0.0749804 0.3763079 0.1619876 -0.3180469 -0.0924932 -0.3004704 -0.0336353
10 0.0649640 -0.3385764 0.0086374 -0.1602906 -0.0157956 -0.3962936 0.0943635 -0.2175106 -0.3267987 0.0529734
11 0.0697973 0.0942415 -0.3047344 -0.2553264 0.0806125 -0.0979248 0.3666444 0.0448648 0.2469681 -0.3523383
12 0.0225365 0.4465071 -0.0276869 0.2645715 -0.0221961 0.0735560 -0.3360528 -0.1850286 0.3518600 -0.0357600
13 -0.0831848 -0.3603287 0.0411891 0.2767797 -0.0627573 -0.1930513 -0.0331062 -0.1891181 0.1194437 0.4495264
14 0.3327576 -0.2970485 0.0644998 0.0961284 0.3487160 0.0202546 0.0610851 0.3193519 -0.0816453 -0.3112990
15 0.1350846 -0.1233589 0.3131730 -0.0155511 0.2246829 0.1175548 0.2305160 -0.3353521 0.5045472 0.1299456
16 0.0538394 -0.1602772 0.1827213 0.1821174 -0.0705096 -0.0445216 -0.3392468 0.4216268 0.1980497 -0.2505926
17 -0.0299426 -0.2752326 0.1929646 -0.2164842 -0.1608560 0.2958348 0.0660498 -0.2169784 0.2733504 -0.3099540
18 -0.2327730 -0.2111943 0.0969605 -0.0796599 -0.1254248 -0.3437895 -0.2360544 0.4069162 0.3505061 0.0600002
19 0.0160870 -0.3838882 0.0515414 0.2584414 -0.4569378 0.4185562 -0.0352430 -0.1124552 -0.1337223 -0.1679308
20 0.0346368 -0.1354799 0.0734513 0.0082839 0.1470286 0.1319379 0.1693562 0.2549202 0.2295576 0.4378247
21 0.2546322 0.0633022 0.0255847 0.2604281 0.2056745 0.3008670 0.2647051 0.2823301 -0.1075997 0.2308491
21
1 0.0310156
2 0.0210637
3 0.1328037
4 0.0965052
5 -0.0328754
6 0.0309875
7 0.2202178
8 0.2479979
9 -0.1477039
10 -0.2515751
11 -0.1809937
12 -0.2091308
13 0.2784180
14 0.2605837
15 0.2900213
16 0.1893410
17 -0.1593439
18 -0.2527498
19 -0.2621212
20 -0.4701373
21 -0.2315408
alpha_old
1 2 3 4 5 6 7 8 9 10
1 0.9766179 -0.0227738 -0.0187786 0.0546677 0.0915272 0.0006583 0.0319570 -0.0096430 -0.1338619 0.1208879
2 0.0243044 0.9805136 0.0011695 -0.0193388 -0.0208572 -0.0669837 0.0683745 0.0021216 -0.0746323 -0.0954390
3 -0.2084790 0.0063514 -0.0208969 0.1009379 0.2946180 0.0068419 0.0902829 -0.0265239 -0.5667200 0.5543603
4 -0.0054256 -0.1919670 -0.0089119 -0.0006267 -0.0985221 -0.2549911 0.2632925 0.0126116 -0.3395241 -0.4713463
5 0.0447628 -0.0094057 0.2187288 -0.5231206 -0.4664436 -0.0129506 -0.2653399 0.1616625 -0.0358053 0.2682490
6 0.0010017 -0.0314868 -0.0322448 -0.3082295 0.0248157 -0.4134391 0.4214728 0.0074421 -0.0997532 0.0466247
7 0.0110861 -0.0043569 -0.0949973 -0.3009360 -0.3983594 0.0167683 0.0303496 -0.1099274 -0.0419029 -0.0771530
8 -0.0000918 0.0087143 -0.2508014 0.1522102 -0.2141559 0.4744522 -0.2848186 -0.0221928 -0.1082100 0.0005453
9 0.0024222 -0.0015811 -0.0084378 -0.4279276 0.0297064 0.1452380 0.0005796 -0.2437755 -0.2486096 0.1086554
10 -0.0000512 0.0021996 -0.1353269 0.2463338 -0.4219113 0.2251230 0.1688016 0.0010238 -0.3428115 -0.0680893
11 0.0005416 -0.0003311 -0.0862492 -0.2721256 0.2139402 0.3646953 0.1997272 -0.4304554 -0.0383356 0.0166734
12 0.0000041 0.0006557 -0.4790562 0.1230387 -0.2526980 0.0185285 0.2855124 0.0171827 -0.0075371 0.0055405
13 0.0001443 -0.0000502 -0.3219129 -0.3199688 0.2745910 0.2306987 0.0722484 -0.0402759 0.1398150 -0.2475665
14 0.0000092 0.0001962 -0.5010694 -0.0029418 -0.1365302 -0.1988266 0.1229176 0.0701814 0.2353484 0.3465522
15 -0.0000291 -0.0000051 0.2207129 0.1891612 -0.2233147 -0.1276235 0.0541173 -0.3048836 -0.0900261 0.1557981
16 -0.0000041 -0.0000579 0.3944525 0.0100851 -0.0841776 0.3307176 0.3629937 0.1249617 -0.0727436 -0.1547704
17 0.0000070 0.0000054 -0.1937551 -0.1684351 0.1487765 -0.0116429 -0.1942570 0.4950632 -0.2522323 -0.1707927
18 -0.0000000 0.0000127 -0.1401077 0.0205240 -0.0054516 -0.2870171 -0.3970084 -0.3283822 -0.2331748 -0.1240607
19 -0.0000012 -0.0000006 0.0273910 0.0600796 -0.0944226 -0.0544159 0.0922863 -0.4007324 0.3155324 -0.0161884
20 0.0000000 -0.0000026 0.0779537 -0.0197705 -0.0367274 0.1579501 0.2791952 0.2943342 0.1691929 0.2748125
11 12 13 14 15 16 17 18 19 20
1 0.0208956 0.0248248 -0.0542222 0.0395058 -0.0413176 -0.0307513 -0.0248797 -0.0116605 0.0214199 0.0352320
2 -0.0468009 0.0956438 -0.0475142 -0.0513359 -0.0326011 0.0165030 0.0224344 0.0085477 -0.0271967 0.0259027
3 0.0759326 0.1222477 -0.2643317 0.2058384 -0.1709621 -0.1340359 -0.0823534 -0.0391283 0.0834018 0.1469917
4 -0.1908015 0.4761102 -0.2515521 -0.2753453 -0.1457803 0.0461608 0.0972966 0.0454013 -0.1159174 0.1170619
5 -0.0644404 0.2779835 -0.2358025 0.2617095 0.1938908 0.0641299 0.1652499 0.1094206 -0.0536133 -0.0580845
6 -0.1197056 -0.2314692 0.3845690 0.3599871 -0.1467844 0.3999429 0.0666406 -0.0606566 -0.0274695 0.0605438
7 0.2015686 -0.4153715 -0.2502026 -0.1653459 -0.4226871 -0.1788843 -0.2626463 -0.0405041 0.2305558 0.2636626
8 -0.3277845 0.1218931 0.2843829 0.1255211 -0.3778347 0.2749688 0.0348286 0.0759594 -0.1189437 0.2971774
9 -0.1625010 0.1380030 0.4823134 -0.3405319 0.1094244 -0.3276546 -0.1335520 -0.3278238 -0.0629387 -0.1558620
10 0.4223847 -0.0412878 0.0278895 0.0402249 0.2353323 0.2645570 0.1410501 -0.3886019 0.0290531 -0.2598283
11 0.0130024 -0.2200482 -0.2815271 -0.1442995 0.0210929 0.2461193 0.2361929 0.3502394 -0.2836830 -0.2102294
12 -0.4229893 -0.1099531 -0.0536628 0.2414155 0.1818893 -0.4071795 -0.0269389 0.2539261 0.1659353 -0.2617122
13 0.2507611 0.3228782 0.0114869 0.2250766 0.1997994 0.0283704 0.0806179 -0.0319015 0.4799012 0.3012242
14 0.2800829 0.1885070 0.0529825 -0.2570423 0.1461733 0.0456488 -0.1485914 0.0971115 -0.4210929 0.2674504
15 0.1544233 0.0016845 0.3202392 -0.1755106 0.0949255 -0.1401020 0.4523311 0.4103748 0.2856122 0.2718593
16 0.1781044 0.0722421 0.1684928 0.2220481 0.1422965 -0.1420008 -0.4677981 0.3159163 -0.2387545 0.1642463
17 0.3489822 -0.0772443 0.2209571 0.0179155 -0.2434856 -0.2558523 0.2750331 0.2824331 -0.1562199 -0.2220163
18 0.1443233 0.1009729 0.1062496 0.0637952 0.0842872 0.2414841 -0.4829866 0.3510205 0.1503006 -0.2658934
19 0.2554017 0.3596030 0.0229233 0.3565337 -0.4724533 -0.2511365 0.0863474 -0.1171150 -0.1604170 -0.2740254
20 0.0002609 0.2421206 0.0679839 -0.3337838 -0.2918157 0.2716017 -0.1343427 0.1793081 0.4192009 -0.3676711
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 0.9766179 0.0227738 -0.0189371 -0.0548333 -0.0891346 0.0164706 -0.0262172 0.0206271 -0.0302306 -0.1706158
2 0.0243044 -0.9805136 0.0013305 0.0193745 0.0172994 -0.0538988 -0.0719153 0.0213090 -0.0576062 -0.0194149
3 -0.2084790 -0.0063514 -0.0210202 -0.1013881 -0.2867624 0.0565303 -0.0759576 0.0576963 -0.1024163 -0.7483421
4 -0.0054256 0.1919671 -0.0081914 0.0009420 0.0856180 -0.2054396 -0.2759249 0.0801893 -0.2523619 -0.0744148
5 0.0447628 0.0094057 0.2185713 0.5228174 0.4464256 -0.1141347 0.2029844 -0.2405529 0.1066774 -0.1903166
6 0.0010017 0.0314869 -0.0315157 0.3077760 -0.0468181 -0.3177589 -0.4505697 0.1261315 -0.1923331 -0.0634302
7 0.0110861 0.0043569 -0.0941825 0.3023128 0.3929622 -0.0405836 0.0362332 0.1253717 -0.0599008 0.0358322
8 -0.0000918 -0.0087142 -0.2486482 -0.1482069 0.2529800 0.3961904 0.3320516 -0.0757819 0.1476450 -0.1574926
9 0.0024222 0.0015811 -0.0074704 0.4287348 -0.0190170 0.1298941 0.0738751 0.2250309 0.0571478 -0.3040317
10 -0.0000512 -0.0021996 -0.1340546 -0.2430954 0.4410773 0.1664925 0.0197698 0.1083809 -0.3608985 -0.1670772
11 0.0005416 0.0003312 -0.0843582 0.2745497 -0.1749983 0.3769674 0.0246157 0.4806233 -0.0002996 -0.0251439
12 0.0000041 -0.0006557 -0.4778601 -0.1202434 0.2631301 0.0268260 -0.1811624 0.0985966 -0.1881714 0.0323568
13 0.0001443 0.0000502 -0.3216441 0.3206415 -0.2522810 0.2433914 0.0430122 0.0857307 -0.0993835 0.2718932
14 0.0000092 -0.0001962 -0.4996018 0.0048582 0.1323609 -0.1480823 -0.2305960 -0.0670852 0.1901561 -0.0043991
15 -0.0000291 0.0000050 0.2189253 -0.1908727 0.2016834 -0.1700428 0.0152866 0.3063504 0.0409783 -0.1476651
16 -0.0000041 0.0000579 0.3966402 -0.0068907 0.1223438 0.3324418 -0.1245258 0.0614841 -0.4157893 0.1148298
17 0.0000070 -0.0000055 -0.1956686 0.1663354 -0.1593523 -0.0302731 0.1262079 -0.4829129 -0.3261933 -0.0574226
18 -0.0000000 -0.0000129 -0.1451185 -0.0264776 -0.0488528 -0.3667973 0.3127854 0.1718638 0.1570026 -0.1706853
19 -0.0000012 0.0000006 0.0282689 -0.0592443 0.0939354 -0.0438721 -0.0694742 0.3677245 0.2895464 0.2228759
20 -0.0000000 0.0000029 0.0862590 0.0282201 0.0955097 0.2932302 -0.4088088 -0.2538653 0.1946114 -0.0817716
21 0.0000000 -0.0000007 -0.0167563 -0.0134512 -0.0705620 -0.2177835 0.4008695 0.1383044 -0.4533782 0.1373746
11 12 13 14 15 16 17 18 19 20
1 0.0472183 -0.0251386 -0.0508167 0.0228804 -0.0445013 0.0395105 -0.0286206 0.0099552 -0.0075215 0.0290830
2 -0.1506315 -0.0242699 -0.0428099 0.0214321 0.0316693 0.0339857 0.0469598 0.0147364 -0.0060639 -0.0136428
3 0.2224567 -0.0994680 -0.2454933 0.1337015 -0.2106512 0.1651016 -0.1103083 0.0240202 -0.0211112 0.1085964
4 -0.7282113 -0.1554030 -0.2296900 0.0894973 0.1805946 0.1753399 0.1940980 0.0608723 -0.0171916 -0.0599520
5 0.1053540 -0.0469382 -0.1894729 0.3932531 -0.0516316 -0.1598850 0.1144971 -0.1080853 0.1085132 -0.1133772
6 0.0986341 0.2315664 0.3763666 0.0254937 -0.4155335 -0.1982537 0.2920274 0.0986851 -0.1002501 0.0539903
7 0.0918278 0.0125065 -0.3083292 -0.5694523 -0.1536952 0.3406952 -0.2148343 0.1630496 -0.0067568 0.2946902
8 -0.2645871 0.1869615 0.2965802 0.1410744 -0.2773285 0.1332075 0.3347272 0.2393702 -0.0309939 0.0096318
9 -0.1620663 0.0429521 0.4854006 0.0749804 0.3763079 0.1619876 -0.3180469 -0.0924932 -0.3004704 -0.0336353
10 0.0649640 -0.3385764 0.0086374 -0.1602906 -0.0157956 -0.3962936 0.0943635 -0.2175106 -0.3267987 0.0529734
11 0.0697973 0.0942415 -0.3047344 -0.2553264 0.0806125 -0.0979248 0.3666444 0.0448648 0.2469681 -0.3523383
12 0.0225365 0.4465071 -0.0276869 0.2645715 -0.0221961 0.0735560 -0.3360528 -0.1850286 0.3518600 -0.0357600
13 -0.0831848 -0.3603287 0.0411891 0.2767797 -0.0627573 -0.1930513 -0.0331062 -0.1891181 0.1194437 0.4495264
14 0.3327576 -0.2970485 0.0644998 0.0961284 0.3487160 0.0202546 0.0610851 0.3193519 -0.0816453 -0.3112990
15 0.1350846 -0.1233589 0.3131730 -0.0155511 0.2246829 0.1175548 0.2305160 -0.3353521 0.5045472 0.1299456
16 0.0538394 -0.1602772 0.1827213 0.1821174 -0.0705096 -0.0445216 -0.3392468 0.4216268 0.1980497 -0.2505926
17 -0.0299426 -0.2752326 0.1929646 -0.2164842 -0.1608560 0.2958348 0.0660498 -0.2169784 0.2733504 -0.3099540
18 -0.2327730 -0.2111943 0.0969605 -0.0796599 -0.1254248 -0.3437895 -0.2360544 0.4069162 0.3505061 0.0600002
19 0.0160870 -0.3838882 0.0515414 0.2584414 -0.4569378 0.4185562 -0.0352430 -0.1124552 -0.1337223 -0.1679308
20 0.0346368 -0.1354799 0.0734513 0.0082839 0.1470286 0.1319379 0.1693562 0.2549202 0.2295576 0.4378247
21 0.2546322 0.0633022 0.0255847 0.2604281 0.2056745 0.3008670 0.2647051 0.2823301 -0.1075997 0.2308491
21
1 0.0310156
2 0.0210637
3 0.1328037
4 0.0965052
5 -0.0328754
6 0.0309875
7 0.2202178
8 0.2479979
9 -0.1477039
10 -0.2515751
11 -0.1809937
12 -0.2091308
13 0.2784180
14 0.2605837
15 0.2900213
16 0.1893410
17 -0.1593439
18 -0.2527498
19 -0.2621212
20 -0.4701373
21 -0.2315408
Procedure converged for 2 root(s).
Energy written to chkpt:Etot -75.6498339332
EOM CCSD R0 for root 0 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 3 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 122 DPD File2: RIA 3 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) -0.000316898827169 -0.000144243535211 0.000398027849888 0.000003806952107 0.000253563440431 -0.000331136947938
1 ( 1) -0.009076851157086 0.001330252311412 0.000524862213000 -0.002191310538013 0.002916646327266 0.000427165595322
2 ( 2) -0.685072409982477 -0.061294772167669 0.061234747339839 -0.000573976743852 0.004693844001812 -0.004835711488150
File 122 DPD File2: RIA 3 0
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 122 DPD File2: RIA 3 0
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) 0.011373320978978 0.004662583434553
File 122 DPD File2: RIA 3 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) 0.011415887887351 -0.019175502039062 0.002370359212480 -0.006802176514951 -0.001035155459354 0.004945452100910 -0.003409211595446 0.002259212107100
EOM CCSD R0 for root 1 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 3 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 122 DPD File2: RIA 3 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) 0.000018022978224 0.000115086207078 -0.000167537927210 0.000006426712207 -0.000309191211994 0.000108057098915
1 ( 1) 0.017918946847310 -0.005794297429729 -0.000303197811518 -0.000019993358478 0.003890258762095 -0.001128508489925
2 ( 2) -0.013707403038324 0.018353566381180 0.001582250021500 -0.000114508221266 0.000578978880371 0.001735236065063
File 122 DPD File2: RIA 3 1
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 122 DPD File2: RIA 3 1
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) 0.004717618968036 -0.002843766329165
File 122 DPD File2: RIA 3 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) -0.689980557622220 0.055093140851020 0.023422132909443 -0.015583086201590 -0.016025973828463 -0.007595284553003 0.002657482797030 -0.001055826444018
Final Energetic Summary for Converged Roots of Irrep B2
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 7 13.521 109053.5 0.4968843110 -75.7342492134
Largest components of excited wave function #7:
2 13 -0.6850724100
2 14 -0.0612947722
2 15 0.0612347473
4 1 -0.0191755020
4 0 0.0114158879
2 4 13 13 -0.0573234366
4 2 13 13 -0.0573234366
2 2 0 13 -0.0440195330
2 2 13 0 -0.0440195330
2 2 2 13 0.0429862617
EOM State 8 15.818 127580.5 0.5812995912 -75.6498339332
Largest components of excited wave function #8:
4 0 -0.6899805576
4 1 0.0550931409
4 2 0.0234221329
2 14 0.0183535664
1 13 0.0179189468
4 4 0 13 -0.0665525959
4 4 13 0 -0.0665525959
3 4 10 0 0.0349310188
4 3 0 10 0.0349310188
2 4 2 0 0.0312518542
Total # of sigma evaluations: 90
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:34 2008
user time = 1.01 seconds = 0.02 minutes
system time = 0.79 seconds = 0.01 minutes
total time = 2 seconds = 0.03 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:34 2008
Total PSI3 wall time 3 seconds = 0.05 minutes
******************************************************************************
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