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BSE-PES/Data/diatomics/CO/TZ/co_co-31.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:44:07 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.32881275 Isotope 1
6 : 0.00000000 0.00000000 -1.77118725 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7711872495
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.450566 0.000000 1.000000 0.000000
IC 18.450566 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 27390.98 MHz ( 0.913665 cm-1)
@ Nuclear repulsion energy : 15.483870967742 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00337851 0.00858731 0.02864417
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681689 -11.339496 -1.379495 -0.803170 -0.528561
-0.272488
Huckel EWMO eigenvalues for symmetry : 2
-0.649012 -0.374088
Huckel EWMO eigenvalues for symmetry : 3
-0.649012 -0.374088
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:44:08 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.244306551 2.14D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.994331
@ MULPOP C 1.00; O -1.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.193001996 2.49D+00 5.13D-02 5 1 1 0
Virial theorem: -V/T = 2.024841
@ MULPOP C -0.42; O 0.42;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.488886529 3.03D-01 -2.96D-01 5 1 1 0
Virial theorem: -V/T = 2.010776
@ MULPOP C 0.27; O -0.27;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.497430861 1.01D-01 -8.54D-03 5 1 1 0
Virial theorem: -V/T = 2.008867
@ MULPOP C 0.41; O -0.41;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.499575121 6.60D-02 -2.14D-03 5 1 1 0
Virial theorem: -V/T = 2.008826
@ MULPOP C 0.41; O -0.41;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.501722577 2.71D-02 -2.15D-03 5 1 1 0
Virial theorem: -V/T = 2.008743
@ MULPOP C 0.41; O -0.41;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.502217951 5.05D-03 -4.95D-04 5 1 1 0
Virial theorem: -V/T = 2.008498
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 8 -112.502227918 1.07D-03 -9.97D-06 5 1 1 0
Virial theorem: -V/T = 2.008475
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 9 -112.502228102 3.74D-04 -1.84D-07 5 1 1 0
Virial theorem: -V/T = 2.008465
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 10 -112.502228111 3.22D-05 -9.61D-09 5 1 1 0
Virial theorem: -V/T = 2.008463
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 11 -112.502228112 1.43D-05 -1.40D-10 5 1 1 0
Virial theorem: -V/T = 2.008463
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 12 -112.502228112 2.74D-06 -2.31D-11 5 1 1 0
Virial theorem: -V/T = 2.008463
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 13 -112.502228112 5.71D-07 -4.26D-13 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.502228111660 5.71D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63667272 -11.52485263 -1.26015008 -0.80488790 -0.51730436
0.18989489 0.26944977 0.41077585 0.68588752 0.79507285
0.98470873 1.14726696 1.26876389 1.76626276 1.97402594
2.52507312 2.68868730 2.89993388 3.10980343 3.15586112
3.46839257 4.03562889 5.01298229 5.53715696 5.60593417
2 B1 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368
1.74761387 2.01539619 2.85020251 3.01462498 3.33008393
3.54135170 3.79834398 5.58552331 5.80090266 6.98389157
7.22124926
3 B2 -0.48703588 -0.00485872 0.40605313 0.79007057 0.91580368
1.74761387 2.01539619 2.85020251 3.01462498 3.33008393
3.54135170 3.79834398 5.58552331 5.80090266 6.98389157
7.22124926
4 A2 0.79507285 1.76626276 2.89993388 3.15586112 5.60593417
6.73070545
E(LUMO) : -0.00485872 au (symmetry 2)
- E(HOMO) : -0.48703588 au (symmetry 2)
------------------------------------------
gap : 0.48217716 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.412 0.086
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.502228111660
@ Nuclear repulsion: 15.483870967742
@ Electronic energy: -127.986099079402
@ Final gradient norm: 0.000000571141
Date and time (Linux) : Wed Oct 9 14:44:08 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0004 0.9972 -0.0042 0.0007 0.0023 -0.0026 -0.0095
2 C :s 0.0014 -0.0132 0.2529 0.9468 0.2446 0.3473 -0.3901
3 C :s -0.0005 0.0034 -0.0019 0.0283 -0.0014 0.0935 -0.9010
4 C :s 0.0007 -0.0006 -0.0418 -0.1311 0.1192 0.2146 4.3106
5 C :pz -0.0005 0.0061 0.1427 -0.0643 -0.7132 0.6033 0.1739
6 C :pz 0.0011 -0.0060 -0.0139 0.0112 0.0068 -0.1838 0.2168
7 C :pz 0.0009 -0.0021 -0.0307 -0.0103 0.0887 0.9365 0.0673
8 C :dxx -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066
9 C :dyy -0.0001 0.0010 -0.0025 0.0023 0.0033 0.0196 -0.1066
10 C :dzz -0.0001 0.0012 0.0062 0.0048 -0.0108 -0.0077 -0.1095
11 C :dxx -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772
12 C :dyy -0.0003 0.0020 -0.0055 0.0090 -0.0019 0.0617 -0.6772
13 C :dzz 0.0003 0.0014 0.0090 0.0153 -0.0234 0.0881 -0.6902
14 C :fxxz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117
15 C :fyyz -0.0001 0.0002 -0.0002 -0.0010 -0.0003 0.0167 -0.0117
16 C :fzzz 0.0000 0.0001 0.0026 0.0008 -0.0010 0.0152 -0.0154
17 O :s 0.9958 -0.0001 -0.0075 -0.0010 0.0030 0.0216 0.0164
18 O :s -0.0155 0.0001 0.8913 -0.3328 0.1539 -0.2030 -0.0708
19 O :s 0.0051 -0.0002 0.0032 -0.0019 -0.0055 0.0610 0.0294
20 O :s -0.0011 0.0018 -0.0143 -0.0604 0.1042 -1.0580 -0.5972
21 O :pz -0.0035 0.0005 -0.0465 -0.2779 0.6024 0.6016 0.0639
22 O :pz 0.0027 -0.0021 -0.0156 0.0046 -0.0116 -0.1182 -0.1331
23 O :pz 0.0017 -0.0009 0.0068 0.0173 0.0196 0.5515 0.1864
27 O :dxx 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330
28 O :dyy 0.0025 -0.0002 -0.0001 -0.0010 -0.0025 0.0613 0.0330
29 O :dzz 0.0021 0.0004 0.0061 0.0087 -0.0203 0.0433 0.0235
32 O :fzzz -0.0000 0.0001 0.0001 -0.0012 0.0028 0.0096 0.0103
Orbital 8 9 10 11 12 13 14
1 C :s -0.0576 0.0631 0.0000 -0.0988 0.3610 -0.5052 0.0000
2 C :s -0.3846 0.2392 0.0000 -0.5269 1.9889 -2.5593 0.0000
3 C :s -0.1523 0.1260 -0.0000 0.1799 -1.0373 0.8873 -0.0000
4 C :s 1.4549 -0.5742 0.0000 1.7662 3.5470 -0.3368 -0.0000
5 C :pz -0.5273 -0.1686 -0.0000 -0.2836 0.2973 0.9944 0.0000
6 C :pz -1.0076 0.6100 0.0000 1.1066 -0.2338 -1.0699 -0.0000
7 C :pz 1.9463 -0.1100 0.0000 1.2689 1.2420 0.7871 -0.0000
8 C :dxx -0.0098 0.0097 0.0134 0.0243 -0.1351 0.1276 0.0112
9 C :dyy -0.0098 0.0097 -0.0134 0.0243 -0.1351 0.1276 -0.0112
10 C :dzz -0.0299 0.0032 -0.0000 0.0278 -0.1484 0.1048 -0.0000
11 C :dxx -0.1680 0.0108 -0.5027 0.1395 -1.2075 0.5563 0.0778
12 C :dyy -0.1680 0.0108 0.5027 0.1395 -1.2075 0.5563 -0.0778
13 C :dzz 0.0413 0.4192 -0.0000 0.2668 -0.2421 1.4967 -0.0000
14 C :fxxz 0.0596 -0.0424 -0.0023 -0.0604 0.0230 0.0840 -0.0548
15 C :fyyz 0.0596 -0.0424 0.0023 -0.0604 0.0230 0.0840 0.0548
16 C :fzzz 0.0778 -0.0161 -0.0000 -0.0484 0.0254 0.0931 -0.0000
17 O :s 0.0458 0.0564 0.0000 0.1412 0.1043 0.0608 -0.0000
18 O :s 0.1740 -0.1125 0.0000 0.7766 0.4453 0.1573 -0.0000
19 O :s 0.1175 -0.5295 0.0000 0.8533 0.4489 0.1568 0.0000
20 O :s -1.6547 1.8837 -0.0000 -5.8827 -3.9389 -2.2806 0.0000
21 O :pz -0.3881 -0.2330 0.0000 -0.0714 0.1404 0.1000 0.0000
22 O :pz -0.0331 -0.6826 -0.0000 -1.0968 0.1662 0.7009 -0.0000
23 O :pz 0.4508 1.2315 0.0000 2.3126 0.7046 0.5525 -0.0000
24 O :dxx 0.0078 -0.0638 0.0001 0.0660 0.0314 0.0046 0.0080
25 O :dyy 0.0078 -0.0638 -0.0001 0.0660 0.0314 0.0046 -0.0080
26 O :dzz 0.0106 -0.0477 -0.0000 0.0833 0.0456 0.0252 -0.0000
27 O :dxx 0.1250 -0.3649 -0.0311 0.6767 0.3559 0.1580 -0.4975
28 O :dyy 0.1250 -0.3649 0.0311 0.6767 0.3559 0.1580 0.4975
29 O :dzz 0.0464 -0.4418 0.0000 0.6889 0.3616 0.0499 -0.0000
30 O :fxxz -0.0035 0.0458 0.0015 0.0686 -0.0161 -0.0508 0.0038
31 O :fyyz -0.0035 0.0458 -0.0015 0.0686 -0.0161 -0.0508 -0.0038
32 O :fzzz 0.0034 0.0502 0.0000 0.0699 -0.0100 -0.0408 0.0000
Orbital 15
1 C :s 0.0850
2 C :s 0.5635
3 C :s -0.0796
4 C :s 0.1250
5 C :pz 3.5043
6 C :pz -4.8757
7 C :pz -0.5062
8 C :dxx 0.0171
9 C :dyy 0.0171
10 C :dzz -0.0793
11 C :dxx -0.1059
12 C :dyy -0.1059
13 C :dzz -0.1202
14 C :fxxz 0.2679
15 C :fyyz 0.2679
16 C :fzzz 0.3700
17 O :s 0.1217
18 O :s 0.6098
20 O :s -0.6665
21 O :pz -0.1764
22 O :pz -0.1628
23 O :pz 0.2133
27 O :dxx 0.1774
28 O :dyy 0.1774
29 O :dzz -0.3520
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552
2 C :px 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121
3 C :px -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013
4 C :dxz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431
5 C :dxz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707
6 C :fxxx -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
7 C :fxyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
8 C :fxzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953
9 O :px -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658
10 O :px 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284
11 O :px -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111
12 O :dxz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037
13 O :dxz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113
14 O :fxxx -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
15 O :fxyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
16 O :fxzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060
Orbital 8 9 10 11
1 C :px -0.0000 0.1594 -0.0485 0.1224
2 C :px 0.0000 -0.1977 0.0356 1.3174
3 C :px 0.0000 -0.1629 0.2453 -0.1392
4 C :dxz 0.0000 -0.6210 -1.0282 0.1135
5 C :dxz -0.0000 0.1550 0.7838 -0.2205
6 C :fxxx -0.2041 0.1109 -0.0653 -0.1552
7 C :fxyy 0.6123 0.1109 -0.0653 -0.1552
8 C :fxzz -0.0000 -0.4167 0.2734 -0.6126
9 O :px -0.0000 1.7024 -1.4528 -3.2281
10 O :px 0.0000 -2.7185 2.2578 5.2090
11 O :px -0.0000 -0.0498 -0.2070 0.3986
12 O :dxz -0.0000 -0.0168 0.0030 -0.0053
13 O :dxz 0.0000 -0.3912 0.3390 -0.2642
14 O :fxxx -0.0019 0.2118 -0.1556 -0.3506
15 O :fxyy 0.0056 0.2118 -0.1556 -0.3506
16 O :fxzz 0.0000 0.1378 -0.1497 -0.4281
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3017 -0.8388 0.2457 0.1065 0.1046 -4.0111 2.2552
2 C :py 0.0122 0.1164 1.6255 -0.1698 0.0341 6.0089 -3.6121
3 C :py -0.0187 -0.2614 -1.4893 -0.2943 -0.4599 0.3580 -0.4013
4 C :dyz -0.0095 0.0022 0.0048 -0.0001 0.0148 0.0134 0.0431
5 C :dyz -0.0378 0.0175 0.0343 0.3395 -1.0241 -0.2618 -0.4707
6 C :fxxy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
7 C :fyyy -0.0004 -0.0099 -0.1089 0.0172 0.0014 -0.4201 0.2075
8 C :fyzz -0.0064 -0.0056 -0.1107 0.0002 -0.0085 -0.3764 0.3953
9 O :py -0.8520 0.4319 0.0417 -0.2938 0.0559 -0.1916 -0.0658
10 O :py 0.0222 -0.0691 0.0012 -1.3224 -0.6975 0.0717 -0.0284
11 O :py -0.0572 0.1325 0.1160 1.3023 1.0248 0.3195 0.3111
12 O :dyz 0.0035 0.0024 0.0012 -0.0004 0.0151 0.0033 0.0037
13 O :dyz 0.0201 0.0080 -0.0221 -0.0014 0.0853 -0.4147 -0.9113
14 O :fxxy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
15 O :fyyy -0.0013 0.0052 -0.0006 0.0938 0.0465 -0.0088 0.0013
16 O :fyzz -0.0043 0.0046 -0.0002 0.0914 0.0505 -0.0086 0.0060
Orbital 8 9 10 11
1 C :py -0.0000 0.1594 -0.0485 0.1224
2 C :py 0.0000 -0.1977 0.0356 1.3174
3 C :py 0.0000 -0.1629 0.2453 -0.1392
4 C :dyz 0.0000 -0.6210 -1.0282 0.1135
5 C :dyz -0.0000 0.1550 0.7838 -0.2205
6 C :fxxy 0.6123 0.1109 -0.0653 -0.1552
7 C :fyyy -0.2041 0.1109 -0.0653 -0.1552
8 C :fyzz -0.0000 -0.4167 0.2734 -0.6126
9 O :py -0.0000 1.7024 -1.4528 -3.2281
10 O :py 0.0000 -2.7185 2.2578 5.2090
11 O :py -0.0000 -0.0498 -0.2070 0.3986
12 O :dyz -0.0000 -0.0168 0.0030 -0.0053
13 O :dyz 0.0000 -0.3912 0.3390 -0.2642
14 O :fxxy 0.0056 0.2118 -0.1556 -0.3506
15 O :fyyy -0.0019 0.2118 -0.1556 -0.3506
16 O :fyzz 0.0000 0.1378 -0.1497 -0.4281
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0268 -0.0223 0.1081 1.1760 -0.0305 0.0263
2 C :dxy -1.0054 -0.1557 -0.0365 -0.6118 0.0634 -0.0594
3 C :fxyz -0.0046 0.1096 0.9880 -0.0901 0.1128 -0.0593
4 O :dxy 0.0001 -0.0160 -0.0148 0.0065 -0.0432 -1.1651
5 O :dxy -0.0622 0.9949 -0.1825 0.0797 0.0077 0.5950
6 O :fxyz 0.0031 -0.0076 -0.0544 0.0123 1.0005 -0.0410
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 14:44:08 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -112.9617827457047525
Iter. 1: Coupled cluster CC2 energy : -112.9532093029092863
Iter. 2: Coupled cluster CC2 energy : -112.9953861916832523
Iter. 3: Coupled cluster CC2 energy : -113.0601659239097501
Iter. 4: Coupled cluster CC2 energy : -113.0638392150545286
Iter. 5: Coupled cluster CC2 energy : -113.0570369354413316
Iter. 6: Coupled cluster CC2 energy : -113.0616400681837490
Iter. 7: Coupled cluster CC2 energy : -113.0605147113170403
Iter. 8: Coupled cluster CC2 energy : -113.0609865300182975
Iter. 9: Coupled cluster CC2 energy : -113.0609407382002729
Iter. 10: Coupled cluster CC2 energy : -113.0608564295352920
Iter. 11: Coupled cluster CC2 energy : -113.0608469383457191
Iter. 12: Coupled cluster CC2 energy : -113.0607841562216578
Iter. 13: Coupled cluster CC2 energy : -113.0607793806076700
Iter. 14: Coupled cluster CC2 energy : -113.0607772501633690
Iter. 15: Coupled cluster CC2 energy : -113.0607764036962379
Iter. 16: Coupled cluster CC2 energy : -113.0607762515475088
Iter. 17: Coupled cluster CC2 energy : -113.0607762536393750
CC2 energy converged to within 0.10D-07 is -113.060776253639
Final 2-norm of the CC vector function: 4.34976306D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5022281117
Total MP2 energy: -112.9617827457
Total CC2 energy: -113.0607762536
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1998765160 5.4389166712
2 0.2089147066 5.6848583478
3 0.4400202079 11.9735589363
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.860899737648538
@@ 1 2 -112.851861547063365
@@ 1 3 -112.620756045777370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7962 %
Double Excitation Contribution : 10.2038 %
||T1||/||T2|| : 2.9665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.659445 |
| 3 3 | 1 1 | 151 | | 0.659445 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.158197 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076237 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.158197 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.189522
Printed all double excitations greater than 0.063887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5932 %
Double Excitation Contribution : 17.4068 %
||T1||/||T2|| : 2.1783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.208364 |
| 2 2 | 1 1 | 136 | | 0.606498 |
| 3 3 | 1 1 | 151 | | 0.606498 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.155604 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.260914 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.155604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.181762
Printed all double excitations greater than 0.083443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4704 %
Double Excitation Contribution : 10.5296 %
||T1||/||T2|| : 2.9150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.253269 |
| 1 1 | 1 5 | 109 | | 0.864060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.092262 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.065632 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.136277 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.136277 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.101642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.189178
Printed all double excitations greater than 0.064899
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1393415055 3.7916752416
2 0.1660952883 4.5196827048
3 0.3257201834 8.8632970552
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.921434748176210
@@ 1 2 -112.894680965362340
@@ 1 3 -112.735056070248092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3195 %
Double Excitation Contribution (+/-): 1.8999 % / 0.7807 %
||T1||/||T2|| : 6.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.683697 |
| 3 3 | 1 1 | 151 | | 0.683697 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.110539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7457 %
Double Excitation Contribution (+/-): 0.5030 % / 2.7513 %
||T1||/||T2|| : 5.4524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.684247 |
| 3 3 | 1 1 | 151 | | -0.684247 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.128623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196719
Printed all double excitations greater than 0.036080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.7121 % / 1.3973 %
||T1||/||T2|| : 6.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.911789 |
| 1 1 | 3 5 | 111 | | -0.295043 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.044436 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.055962 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.044436 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.055962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029048
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2128926437 5.7931035223
2 0.3780285588 10.2866803547
3 0.4309544109 11.7268660522
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.847883609973337
@@ 2 2 -112.682747694882011
@@ 2 3 -112.629821842729683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7654 %
Double Excitation Contribution : 9.2346 %
||T1||/||T2|| : 3.1351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.138713 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117149 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.078786 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081977 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.088944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6197 %
Double Excitation Contribution : 8.3803 %
||T1||/||T2|| : 3.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.919108 |
| 1 2 | 3 1 | 78 | | -0.226017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.068029 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.161655 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.130890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6031 %
Double Excitation Contribution : 19.3969 %
||T1||/||T2|| : 2.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.297022 |
| 2 1 | 1 4 | 46 | | 0.806718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.094874 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.093598 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.108290 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.205550 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.244731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.179558
Printed all double excitations greater than 0.088084
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
3 4.86981164D-01 1.73171346D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17151155
2 0.34420076
3 0.48698116
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00173171
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1719879047 4.6800289543
2 0.3296585269 8.9704648323
3 0.3538314617 9.6282438492
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.888788348939130
@@ 2 2 -112.731117726784817
@@ 2 3 -112.706944791966521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7350 %
Double Excitation Contribution (+/-): 0.6527 % / 1.6123 %
||T1||/||T2|| : 6.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.219375 |
| 2 1 | 1 5 | 61 | | 0.945159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.044494 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.045389 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.059176 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.032101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8066 %
Double Excitation Contribution (+/-): 0.7743 % / 2.4190 %
||T1||/||T2|| : 5.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.702799 |
| 1 2 | 3 1 | 78 | | -0.199059 |
| 2 1 | 1 4 | 46 | | 0.632343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.051770 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.066207 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.057621 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.061393 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.041472 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.046312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1456 %
Double Excitation Contribution (+/-): 0.7033 % / 2.1511 %
||T1||/||T2|| : 5.8338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.853233 |
| 1 2 | 3 1 | 78 | | -0.240993 |
| 2 1 | 1 4 | 46 | | -0.387462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.037856 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.047461 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.061987 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.049414 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.056616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033790
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2128926437 5.7931035223
2 0.3780285588 10.2866803547
3 0.4309544109 11.7268660522
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.847883609973337
@@ 3 2 -112.682747694882011
@@ 3 3 -112.629821842729683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7654 %
Double Excitation Contribution : 9.2346 %
||T1||/||T2|| : 3.1351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117149 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.138713 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.088944 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081977 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.078786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6197 %
Double Excitation Contribution : 8.3803 %
||T1||/||T2|| : 3.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.919108 |
| 1 3 | 3 1 | 84 | | -0.226017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.130890 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.161655 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.068029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6031 %
Double Excitation Contribution : 19.3969 %
||T1||/||T2|| : 2.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.297022 |
| 3 1 | 1 4 | 46 | | 0.806718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.094874 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.093598 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.108290 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.244731 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.205550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.179558
Printed all double excitations greater than 0.088084
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
3 4.86981164D-01 1.73171346D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17151155
2 0.34420076
3 0.48698116
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00173171
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1719879047 4.6800289543
2 0.3296585269 8.9704648327
3 0.3538314617 9.6282438497
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.888788348938533
@@ 3 2 -112.731117726769966
@@ 3 3 -112.706944791946100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7350 %
Double Excitation Contribution (+/-): 0.6527 % / 1.6123 %
||T1||/||T2|| : 6.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.219375 |
| 3 1 | 1 5 | 61 | | 0.945159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.059176 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.044494 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.032101 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.045389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8066 %
Double Excitation Contribution (+/-): 0.7743 % / 2.4190 %
||T1||/||T2|| : 5.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.702799 |
| 1 3 | 3 1 | 84 | | -0.199059 |
| 3 1 | 1 4 | 46 | | 0.632343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.057621 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.046312 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.061393 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.066207 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.051770 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.041472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1456 %
Double Excitation Contribution (+/-): 0.7033 % / 2.1511 %
||T1||/||T2|| : 5.8338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.853233 |
| 1 3 | 3 1 | 84 | | -0.240993 |
| 3 1 | 1 4 | 46 | | -0.387462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.056616 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.061987 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.047461 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.037856 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.049414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033790
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878651303 5.1120702409
2 0.1998776215 5.4389467529
3 0.5806251818 15.7996149034
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.872911123316612
@@ 4 2 -112.860898632165103
@@ 4 3 -112.480151071859567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5947 %
Double Excitation Contribution : 12.4053 %
||T1||/||T2|| : 2.6573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.651372 |
| 3 2 | 1 1 | 31 | | 0.651444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.140004 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.139979 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.139988 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.139995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.187184
Printed all double excitations greater than 0.070442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1903 %
Double Excitation Contribution : 14.8097 %
||T1||/||T2|| : 2.3984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.642312 |
| 3 2 | 1 1 | 31 | | 0.642309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.148816 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.148819 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.159356 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.184597
Printed all double excitations greater than 0.076967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7005 %
Double Excitation Contribution : 17.2995 %
||T1||/||T2|| : 2.1864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.621643 |
| 3 2 | 2 1 | 32 | | 0.621592 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.176957 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.176944 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.171721 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.171733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.181880
Printed all double excitations greater than 0.083185
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
3 5.83592631D-01 7.71546249D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16606387
2 0.18577660
3 0.58359263
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 7.715462D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660968251 4.5197245231
2 0.1858064635 5.0560510661
3 0.5827626196 15.8577775443
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.894679428566974
@@ 4 2 -112.874969790172017
@@ 4 3 -112.478013634068731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7459 %
Double Excitation Contribution (+/-): 0.5030 % / 2.7510 %
||T1||/||T2|| : 5.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684261 |
| 3 2 | 1 1 | 31 | | 0.684233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.061522 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.061526 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067089 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.067087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196719
Printed all double excitations greater than 0.036078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9351 %
Double Excitation Contribution (+/-): 0.5475 % / 3.5174 %
||T1||/||T2|| : 4.8581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.681786 |
| 3 2 | 1 1 | 31 | | 0.681804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.067399 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.067394 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.078538 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.078538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9208 %
Double Excitation Contribution (+/-): 1.5670 % / 4.5122 %
||T1||/||T2|| : 3.9306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.665556 |
| 3 2 | 2 1 | 32 | | 0.665913 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.067237 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.091337 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.091393 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.088660 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.067194 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.088602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193825
Printed all double excitations greater than 0.049312
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.0607762536393750
Iter. 1: Coupled cluster CCSD energy : -112.8401566766326880
Iter. 2: Coupled cluster CCSD energy : -112.9310240623462533
Iter. 3: Coupled cluster CCSD energy : -112.9552362249160495
Iter. 4: Coupled cluster CCSD energy : -112.9523383142292090
Iter. 5: Coupled cluster CCSD energy : -112.9490609214327037
Iter. 6: Coupled cluster CCSD energy : -112.9479264983243070
Iter. 7: Coupled cluster CCSD energy : -112.9473213144728874
Iter. 8: Coupled cluster CCSD energy : -112.9472405110905413
Iter. 9: Coupled cluster CCSD energy : -112.9472205228003503
Iter. 10: Coupled cluster CCSD energy : -112.9472260792699529
Iter. 11: Coupled cluster CCSD energy : -112.9472140987242881
Iter. 12: Coupled cluster CCSD energy : -112.9472156392143063
Iter. 13: Coupled cluster CCSD energy : -112.9472141954287565
Iter. 14: Coupled cluster CCSD energy : -112.9472139469644389
Iter. 15: Coupled cluster CCSD energy : -112.9472137888635075
Iter. 16: Coupled cluster CCSD energy : -112.9472138637165557
Iter. 17: Coupled cluster CCSD energy : -112.9472138310424896
Iter. 18: Coupled cluster CCSD energy : -112.9472138308265698
CCSD energy converged to within 0.10D-07 is -112.947213830827
Final 2-norm of the CC vector function: 1.44597030D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5022281117
Total RSTAR energy: -113.0607762536
Total CCSD energy: -112.9472138308
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201302199 3.2689095698
2 0.2210646676 6.0154756065
3 0.4772381723 12.9863112673
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.827083610894903
@@ 1 2 -112.726149163182868
@@ 1 3 -112.469975658484145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8847 %
Double Excitation Contribution : 9.1153 %
||T1||/||T2|| : 3.1576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.665062 |
| 3 3 | 1 1 | 151 | | 0.665062 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.151342 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.151342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190667
Printed all double excitations greater than 0.060383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7006 %
Double Excitation Contribution : 9.2994 %
||T1||/||T2|| : 3.1230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.407784 |
| 2 2 | 1 1 | 136 | | 0.582959 |
| 3 3 | 1 1 | 151 | | 0.582959 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.127988 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.134341 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.127988 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.077349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1174 %
Double Excitation Contribution : 15.8826 %
||T1||/||T2|| : 2.3014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.345757 |
| 1 1 | 1 5 | 109 | | 0.703057 |
| 1 1 | 2 5 | 110 | | -0.201768 |
| 2 2 | 1 1 | 136 | | -0.258983 |
| 3 3 | 1 1 | 151 | | -0.258983 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.113104 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.113104 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.088478 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.088478 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.086230 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.084449 |
| 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | 0.091464 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.086230 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.084449 |
| 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | 0.091464 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.086696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.183431
Printed all double excitations greater than 0.079706
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0726131231 1.9759035900
2 0.0979903968 2.6664543375
3 0.2804739733 7.6320850484
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.874600707776438
@@ 1 2 -112.849223433978565
@@ 1 3 -112.666739857525769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1208 %
Double Excitation Contribution (+/-): 0.9750 % / 0.9043 %
||T1||/||T2|| : 7.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.686791 |
| 3 3 | 1 1 | 151 | | 0.686791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.031626 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.033288 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.031626 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.033288 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.070511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6074 %
Double Excitation Contribution (+/-): 0.3028 % / 2.0898 %
||T1||/||T2|| : 6.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.688707 |
| 3 3 | 1 1 | 151 | | -0.688707 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.035479 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.035479 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.101217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution (+/-): 0.2822 % / 1.1546 %
||T1||/||T2|| : 8.2826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.912911 |
| 1 1 | 3 5 | 111 | | -0.347350 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.024530 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.036855 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.024530 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.036855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023973
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615892310 4.3970666503
2 0.2999435620 8.1618795073
3 0.3939937061 10.7211141141
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.785624599777037
@@ 2 2 -112.647270268810672
@@ 2 3 -112.553220124687726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3816 %
Double Excitation Contribution : 7.6184 %
||T1||/||T2|| : 3.4823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.943987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068208 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.077253 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081045 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.134306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192231
Printed all double excitations greater than 0.055203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7005 %
Double Excitation Contribution : 9.2995 %
||T1||/||T2|| : 3.1230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.896998 |
| 1 2 | 3 1 | 78 | | -0.287263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.077350 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.175149 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.098580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.8813 %
Double Excitation Contribution : 47.1187 %
||T1||/||T2|| : 1.0594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.692839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.270833 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.169529 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.401540 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.280943 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.206986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.145439
Printed all double excitations greater than 0.137286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1193512957 3.2477139635
2 0.2600697975 7.0768591803
3 0.3079074855 8.3785888877
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.827862535116097
@@ 2 2 -112.687144033359431
@@ 2 3 -112.639306345375701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3532 %
Double Excitation Contribution (+/-): 0.2596 % / 1.3872 %
||T1||/||T2|| : 7.7280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.958255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035099 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.031362 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.053388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7704 %
Double Excitation Contribution (+/-): 0.2324 % / 1.9972 %
||T1||/||T2|| : 6.6220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.907491 |
| 1 2 | 3 1 | 78 | | -0.307510 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.082708 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.053946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5266 %
Double Excitation Contribution (+/-): 0.4715 % / 6.0019 %
||T1||/||T2|| : 3.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.240359 |
| 2 1 | 1 4 | 46 | | -0.895990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.066277 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.075567 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.050990 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.101128 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.112538 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.106200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050886
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1615892310 4.3970666503
2 0.2999435620 8.1618795073
3 0.3939937061 10.7211141141
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.785624599777037
@@ 3 2 -112.647270268810672
@@ 3 3 -112.553220124687726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3816 %
Double Excitation Contribution : 7.6184 %
||T1||/||T2|| : 3.4823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.943987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068208 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.134306 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081045 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.077253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192231
Printed all double excitations greater than 0.055203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7005 %
Double Excitation Contribution : 9.2995 %
||T1||/||T2|| : 3.1230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.896998 |
| 1 3 | 3 1 | 84 | | -0.287263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.098580 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.175149 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.077350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190474
Printed all double excitations greater than 0.060990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.8813 %
Double Excitation Contribution : 47.1187 %
||T1||/||T2|| : 1.0594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.692839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.270833 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.401540 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.169529 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.280943 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.206986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.145439
Printed all double excitations greater than 0.137286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1193512957 3.2477139635
2 0.2600697975 7.0768591803
3 0.3079074855 8.3785888877
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.827862535116083
@@ 3 2 -112.687144033359431
@@ 3 3 -112.639306345375687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3532 %
Double Excitation Contribution (+/-): 0.2596 % / 1.3872 %
||T1||/||T2|| : 7.7280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.958255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035099 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.053388 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.031362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7704 %
Double Excitation Contribution (+/-): 0.2324 % / 1.9972 %
||T1||/||T2|| : 6.6220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.907491 |
| 1 3 | 3 1 | 84 | | -0.307510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.053946 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.082708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5266 %
Double Excitation Contribution (+/-): 0.4715 % / 6.0019 %
||T1||/||T2|| : 3.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.240359 |
| 3 1 | 1 4 | 46 | | -0.895990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.066277 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.075567 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.101128 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.050990 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.112538 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.106200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050886
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172992254 3.1918742899
2 0.1201314046 3.2689418071
3 0.4850929748 13.2000513138
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.829914605424761
@@ 4 2 -112.827082426197009
@@ 4 3 -112.462120856063649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7782 %
Double Excitation Contribution : 10.2218 %
||T1||/||T2|| : 2.9636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.661040 |
| 3 2 | 1 1 | 31 | | 0.661040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.125144 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.125144 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.125144 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.125144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.189503
Printed all double excitations greater than 0.063943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7074 %
Double Excitation Contribution : 13.2926 %
||T1||/||T2|| : 2.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.649601 |
| 3 2 | 1 1 | 31 | | 0.649594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.140965 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.140967 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.154668 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.154666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.186234
Printed all double excitations greater than 0.072918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0538 %
Double Excitation Contribution : 98.9462 %
||T1||/||T2|| : 0.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.098581 |
| 4 1 | 4 5 | 28 | | 0.020720 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.235860 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.235860 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.884452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.020531
Printed all double excitations greater than 0.198943
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0979875491 2.6663768471
2 0.1116428930 3.0379576566
3 0.4406712581 11.9912749146
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.849226281698961
@@ 4 2 -112.835570937795381
@@ 4 3 -112.506542572721500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6072 %
Double Excitation Contribution (+/-): 0.3028 % / 2.0899 %
||T1||/||T2|| : 6.3869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688703 |
| 3 2 | 1 1 | 31 | | 0.688706 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.035484 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044631 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.044631 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056584 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.035484 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8240 %
Double Excitation Contribution (+/-): 0.2753 % / 2.9007 %
||T1||/||T2|| : 5.5215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.686590 |
| 3 2 | 1 1 | 31 | | 0.686614 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053172 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.053168 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.072651 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0691 %
Double Excitation Contribution (+/-): 6.9854 % / 92.9455 %
||T1||/||T2|| : 0.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.017191 |
| 2 3 | 2 1 | 47 | | -0.006693 |
| 3 2 | 1 1 | 31 | | -0.017189 |
| 3 2 | 2 1 | 32 | | 0.006683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.246605 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.244681 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.246607 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.844290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.005258
Printed all double excitations greater than 0.199931
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.9472138308265698
Iter. 1: Coupled cluster CC3 energy : -113.0207819624421433
Iter. 2: Coupled cluster CC3 energy : -113.0114496350129940
Iter. 3: Coupled cluster CC3 energy : -113.0216482433532974
Iter. 4: Coupled cluster CC3 energy : -113.0270682575003178
Iter. 5: Coupled cluster CC3 energy : -113.0266748572303612
Iter. 6: Coupled cluster CC3 energy : -113.0269112494354999
Iter. 7: Coupled cluster CC3 energy : -113.0269803898662815
Iter. 8: Coupled cluster CC3 energy : -113.0270004003216968
Iter. 9: Coupled cluster CC3 energy : -113.0269961856055687
Iter. 10: Coupled cluster CC3 energy : -113.0269972766064939
Iter. 11: Coupled cluster CC3 energy : -113.0269973490380551
Iter. 12: Coupled cluster CC3 energy : -113.0269993460045868
Iter. 13: Coupled cluster CC3 energy : -113.0269999188119243
Iter. 14: Coupled cluster CC3 energy : -113.0270003063110806
Iter. 15: Coupled cluster CC3 energy : -113.0270003348938417
Iter. 16: Coupled cluster CC3 energy : -113.0270003363250026
CC3 energy converged to within 0.10D-07 is -113.027000336325
Final 2-norm of the CC vector function: 1.11935823D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5022281117
Total RSTAR energy: -112.9472138308
Total CC3 energy: -113.0270003363
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
2 2.43890849D-01 4.12439647D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.43890849D-01-4.12439647D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14782686
2 0.24389085
3 0.24389085
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04124396
3 -0.04124396
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27639357D-01 4.86569353D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27639357D-01-4.86569353D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14742853
2 0.22763936
3 0.22763936
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04865694
3 -0.04865694
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21529706D-01 5.13054499D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21529706D-01-5.13054499D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14768598
2 0.22152971
3 0.22152971
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05130545
3 -0.05130545
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.20823585D-01 5.09646645D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.20823585D-01-5.09646645D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770847
2 0.22082359
3 0.22082359
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05096466
3 -0.05096466
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21002633D-01 5.07995254D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21002633D-01-5.07995254D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14771774
2 0.22100263
3 0.22100263
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05079953
3 -0.05079953
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21025971D-01 5.07170923D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21025971D-01-5.07170923D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14771235
2 0.22102597
3 0.22102597
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05071709
3 -0.05071709
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21072649D-01 5.07121106D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21072649D-01-5.07121106D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107265
3 0.22107265
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05071211
3 -0.05071211
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21089669D-01 5.07114988D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21089669D-01-5.07114988D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22108967
3 0.22108967
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05071150
3 -0.05071150
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21136002D-01 5.07062181D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21136002D-01-5.07062181D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22113600
3 0.22113600
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05070622
3 -0.05070622
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21152715D-01 5.07307980D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21152715D-01-5.07307980D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22115271
3 0.22115271
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05073080
3 -0.05073080
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21143983D-01 5.07500790D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21143983D-01-5.07500790D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22114398
3 0.22114398
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05075008
3 -0.05075008
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21147253D-01 5.07539029D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21147253D-01-5.07539029D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22114725
3 0.22114725
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05075390
3 -0.05075390
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21149762D-01 5.07550687D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21149762D-01-5.07550687D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22114976
3 0.22114976
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05075507
3 -0.05075507
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21141724D-01 5.07628722D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21141724D-01-5.07628722D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22114172
3 0.22114172
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05076287
3 -0.05076287
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21135124D-01 5.07717466D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21135124D-01-5.07717466D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22113512
3 0.22113512
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05077175
3 -0.05077175
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21124555D-01 5.07713440D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21124555D-01-5.07713440D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22112455
3 0.22112455
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05077134
3 -0.05077134
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21124601D-01 5.07719629D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21124601D-01-5.07719629D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22112460
3 0.22112460
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05077196
3 -0.05077196
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21134515D-01 5.07658561D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21134515D-01-5.07658561D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22113451
3 0.22113451
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05076586
3 -0.05076586
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21130120D-01 5.07818678D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21130120D-01-5.07818678D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22113012
3 0.22113012
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05078187
3 -0.05078187
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21112285D-01 5.07633438D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21112285D-01-5.07633438D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22111229
3 0.22111229
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05076334
3 -0.05076334
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21088010D-01 5.07350369D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21088010D-01-5.07350369D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22108801
3 0.22108801
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05073504
3 -0.05073504
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21075389D-01 5.07227695D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21075389D-01-5.07227695D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107539
3 0.22107539
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05072277
3 -0.05072277
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21074163D-01 5.07168524D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21074163D-01-5.07168524D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107416
3 0.22107416
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05071685
3 -0.05071685
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21072852D-01 5.07087273D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21072852D-01-5.07087273D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107285
3 0.22107285
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05070873
3 -0.05070873
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21079969D-01 5.06974961D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21079969D-01-5.06974961D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107997
3 0.22107997
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05069750
3 -0.05069750
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21074280D-01 5.06883766D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21074280D-01-5.06883766D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107428
3 0.22107428
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068838
3 -0.05068838
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21070571D-01 5.06883595D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21070571D-01-5.06883595D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107057
3 0.22107057
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068836
3 -0.05068836
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21065206D-01 5.06881314D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21065206D-01-5.06881314D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22106521
3 0.22106521
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068813
3 -0.05068813
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21074126D-01 5.06827463D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21074126D-01-5.06827463D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107413
3 0.22107413
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068275
3 -0.05068275
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21071601D-01 5.06754457D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21071601D-01-5.06754457D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107160
3 0.22107160
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05067545
3 -0.05067545
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21064856D-01 5.06773551D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21064856D-01-5.06773551D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22106486
3 0.22106486
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05067736
3 -0.05067736
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21060276D-01 5.06755681D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21060276D-01-5.06755681D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22106028
3 0.22106028
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05067557
3 -0.05067557
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21062720D-01 5.06764025D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21062720D-01-5.06764025D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22106272
3 0.22106272
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05067640
3 -0.05067640
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21063570D-01 5.06774977D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21063570D-01-5.06774977D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22106357
3 0.22106357
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05067750
3 -0.05067750
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21072562D-01 5.06779068D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21072562D-01-5.06779068D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107256
3 0.22107256
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05067791
3 -0.05067791
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21082519D-01 5.06802112D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21082519D-01-5.06802112D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22108252
3 0.22108252
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068021
3 -0.05068021
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.21078571D-01 5.06841462D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.21078571D-01-5.06841462D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14770629
2 0.22107857
3 0.22107857
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05068415
3 -0.05068415
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 14:54:17 2019
Host name : nazare072.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 1 hour 41 minutes 4 seconds
Total wall time used in DALTON: 10 minutes 10 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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