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BSE-PES/Data/diatomics/CO/TZ/co_co-33.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 14:54:19 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 3.300
*******************************************************************
*********** 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 1.41454261 Isotope 1
6 : 0.00000000 0.00000000 -1.88545739 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 -1.8854573947
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.908081 0.000000 1.000000 0.000000
IC 20.908081 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24171.47 MHz ( 0.806273 cm-1)
@ Nuclear repulsion energy : 14.545454545455 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 0.00359647 0.00914133 0.03049218
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: 0.17 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
-20.681446 -11.339105 -1.351310 -0.799255 -0.539995
-0.293788
Huckel EWMO eigenvalues for symmetry : 2
-0.641560 -0.381540
Huckel EWMO eigenvalues for symmetry : 3
-0.641560 -0.381540
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:54:20 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 -112.132127315 2.32D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.990690
@ MULPOP C 1.13; O -1.13;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.804101752 3.55D+00 3.28D-01 5 1 1 0
Virial theorem: -V/T = 2.026652
@ MULPOP C -0.81; O 0.81;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.405045103 6.63D-01 -6.01D-01 5 1 1 0
Virial theorem: -V/T = 2.013633
@ MULPOP C 0.15; O -0.15;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.434937816 1.06D-01 -2.99D-02 5 1 1 0
Virial theorem: -V/T = 2.008671
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.438509227 9.76D-02 -3.57D-03 5 1 1 0
Virial theorem: -V/T = 2.008479
@ MULPOP C 0.44; O -0.44;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.444502965 5.19D-02 -5.99D-03 5 1 1 0
Virial theorem: -V/T = 2.008327
@ MULPOP C 0.42; O -0.42;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.446293841 1.60D-02 -1.79D-03 5 1 1 0
Virial theorem: -V/T = 2.007734
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 8 -112.446511175 7.15D-03 -2.17D-04 5 1 1 0
Virial theorem: -V/T = 2.007451
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 9 -112.446513530 4.07D-03 -2.35D-06 5 1 1 0
Virial theorem: -V/T = 2.007457
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 10 -112.446515873 2.15D-04 -2.34D-06 5 1 1 0
Virial theorem: -V/T = 2.007433
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.446515874 1.67D-04 -8.58D-10 5 1 1 0
Virial theorem: -V/T = 2.007432
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 12 -112.446515877 4.12D-05 -3.61D-09 5 1 1 0
Virial theorem: -V/T = 2.007433
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 13 -112.446515877 4.12D-06 -2.18D-10 5 1 1 0
Virial theorem: -V/T = 2.007432
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 14 -112.446515877 3.43D-07 -2.64D-12 5 1 1 0
@ *** DIIS converged in 14 iterations !
@ Converged SCF energy, gradient: -112.446515877429 3.43D-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 -20.62179711 -11.53114750 -1.22793314 -0.80986043 -0.49023251
0.15673599 0.26656478 0.39656385 0.69132695 0.79122489
0.98209690 1.14239207 1.25643365 1.77805076 1.88286980
2.49313112 2.67987176 2.88244944 3.04875052 3.14389701
3.45758094 3.96399000 4.80568020 5.48881857 5.60110624
2 B1 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692
1.73818591 1.97841227 2.83898317 2.98945922 3.30802613
3.48443232 3.78537802 5.60718000 5.72713268 6.93589877
7.20318707
3 B2 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692
1.73818591 1.97841227 2.83898317 2.98945922 3.30802613
3.48443232 3.78537802 5.60718000 5.72713268 6.93589877
7.20318707
4 A2 0.79122489 1.77805076 2.88244944 3.14389701 5.60110624
6.74019774
E(LUMO) : -0.01773019 au (symmetry 3)
- E(HOMO) : -0.47471738 au (symmetry 3)
------------------------------------------
gap : 0.45698719 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.432 0.090
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.446515877429
@ Nuclear repulsion: 14.545454545455
@ Electronic energy: -126.991970422884
@ Final gradient norm: 0.000000342723
Date and time (Linux) : Wed Oct 9 14:54:20 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 0.0003 0.9973 -0.0021 -0.0014 0.0005 0.0029 -0.0118
2 C :s 0.0010 -0.0127 0.2247 -0.9818 0.1609 -0.3403 -0.3957
3 C :s -0.0003 0.0034 -0.0025 -0.0292 -0.0021 -0.0943 -0.8964
4 C :s 0.0007 -0.0006 -0.0318 0.1315 0.0982 -0.0150 4.2392
5 C :pz -0.0003 0.0050 0.1205 0.0736 -0.7547 -0.6420 0.1939
6 C :pz 0.0007 -0.0046 -0.0098 -0.0128 -0.0072 0.1543 0.2193
7 C :pz 0.0007 -0.0016 -0.0225 0.0060 0.0654 -0.6455 -0.0270
8 C :dxx -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063
9 C :dyy -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063
10 C :dzz -0.0001 0.0012 0.0045 -0.0044 -0.0089 0.0035 -0.1065
11 C :dxx -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709
12 C :dyy -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709
13 C :dzz 0.0002 0.0017 0.0076 -0.0156 -0.0251 -0.0649 -0.6996
14 C :fxxz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121
15 C :fyyz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121
16 C :fzzz 0.0000 0.0000 0.0022 -0.0006 -0.0001 -0.0101 -0.0168
17 O :s 0.9958 -0.0001 -0.0077 0.0009 0.0040 -0.0163 0.0122
18 O :s -0.0156 -0.0002 0.9059 0.2931 0.1740 0.1784 -0.0798
19 O :s 0.0052 -0.0001 0.0032 0.0013 -0.0093 -0.0360 0.0143
20 O :s -0.0006 0.0013 0.0003 0.0487 0.1245 0.6822 -0.4434
21 O :pz -0.0030 0.0004 -0.0238 0.2060 0.5460 -0.6903 0.1028
22 O :pz 0.0019 -0.0015 -0.0165 0.0005 -0.0048 0.1291 -0.1371
23 O :pz 0.0015 -0.0006 0.0019 -0.0107 0.0224 -0.4580 0.1697
27 O :dxx 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174
28 O :dyy 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174
29 O :dzz 0.0022 0.0003 0.0039 -0.0079 -0.0218 -0.0286 0.0225
32 O :fzzz 0.0000 0.0001 0.0004 0.0008 0.0022 -0.0103 0.0094
Orbital 8 9 10 11 12 13 14
1 C :s 0.0646 0.0447 0.0000 -0.1332 -0.3036 0.5499 -0.0000
2 C :s 0.3608 0.1745 0.0000 -0.6665 -1.7057 2.7989 -0.0000
3 C :s 0.1846 0.1167 -0.0000 0.1876 1.0016 -0.9276 0.0000
4 C :s -1.5761 -0.6178 0.0000 1.3363 -3.6602 0.4721 -0.0000
5 C :pz 0.3865 -0.1442 0.0000 -0.2933 -0.2300 -0.8387 -0.0000
6 C :pz 1.1470 0.4757 0.0000 1.0430 0.1921 1.0529 0.0000
7 C :pz -1.9676 -0.1845 0.0000 1.0000 -1.3475 -0.7142 -0.0000
8 C :dxx 0.0121 0.0104 0.0135 0.0291 0.1282 -0.1318 0.0129
9 C :dyy 0.0121 0.0104 -0.0135 0.0291 0.1282 -0.1318 -0.0129
10 C :dzz 0.0329 -0.0001 -0.0000 0.0366 0.1352 -0.1222 0.0000
11 C :dxx 0.1824 0.0028 -0.5041 0.1843 1.1824 -0.6196 0.0602
12 C :dyy 0.1824 0.0028 0.5041 0.1843 1.1824 -0.6196 -0.0602
13 C :dzz 0.0370 0.3629 -0.0000 0.2257 0.1843 -1.4220 -0.0000
14 C :fxxz -0.0688 -0.0356 -0.0013 -0.0673 -0.0183 -0.0824 -0.0460
15 C :fyyz -0.0688 -0.0356 0.0013 -0.0673 -0.0183 -0.0824 0.0460
16 C :fzzz -0.0826 -0.0169 -0.0000 -0.0447 -0.0205 -0.0782 0.0000
17 O :s -0.0463 0.0481 0.0000 0.1106 -0.1190 -0.0579 -0.0000
18 O :s -0.1182 -0.1700 0.0000 0.6390 -0.5188 -0.1446 -0.0000
19 O :s -0.0992 -0.5796 0.0000 0.7247 -0.5223 -0.1772 -0.0000
20 O :s 1.5213 2.3247 -0.0000 -4.7256 4.2834 1.9957 0.0000
21 O :pz 0.2703 -0.1980 0.0000 -0.1027 -0.1404 -0.1440 -0.0000
22 O :pz 0.1011 -0.7142 -0.0000 -1.2525 0.0289 -0.4855 -0.0000
23 O :pz -0.4885 1.0181 0.0000 2.1512 -0.9663 -0.5008 -0.0000
24 O :dxx -0.0050 -0.0671 0.0004 0.0570 -0.0363 -0.0066 0.0081
25 O :dyy -0.0050 -0.0671 -0.0004 0.0570 -0.0363 -0.0066 -0.0081
26 O :dzz -0.0085 -0.0549 0.0000 0.0714 -0.0520 -0.0256 -0.0000
27 O :dxx -0.1100 -0.4093 -0.0269 0.5690 -0.4160 -0.1646 -0.4996
28 O :dyy -0.1100 -0.4093 0.0269 0.5690 -0.4160 -0.1646 0.4996
29 O :dzz -0.0510 -0.4639 0.0000 0.5933 -0.4365 -0.1017 -0.0000
30 O :fxxz -0.0025 0.0479 0.0016 0.0796 0.0048 0.0384 0.0032
31 O :fyyz -0.0025 0.0479 -0.0016 0.0796 0.0048 0.0384 -0.0032
32 O :fzzz -0.0057 0.0514 0.0000 0.0812 0.0005 0.0296 0.0000
Orbital 15
1 C :s 0.0237
2 C :s 0.2997
3 C :s -0.0306
4 C :s 0.2483
5 C :pz 3.5588
6 C :pz -4.9280
7 C :pz -0.4042
8 C :dxx 0.0214
9 C :dyy 0.0214
10 C :dzz -0.0673
11 C :dxx -0.0953
12 C :dyy -0.0953
13 C :dzz -0.0255
14 C :fxxz 0.2890
15 C :fyyz 0.2890
16 C :fzzz 0.3477
17 O :s 0.1361
18 O :s 0.6758
19 O :s -0.0159
20 O :s -0.8227
21 O :pz -0.2316
22 O :pz -0.0687
23 O :pz 0.2737
24 O :dxx -0.0125
25 O :dyy -0.0125
26 O :dzz -0.0100
27 O :dxx 0.1518
28 O :dyy 0.1518
29 O :dzz -0.3128
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797
2 C :px 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106
3 C :px -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028
4 C :dxz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072
5 C :dxz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859
6 C :fxxx -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
7 C :fxyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
8 C :fxzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959
9 O :px -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694
10 O :px 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083
11 O :px -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342
12 O :dxz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070
13 O :dxz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811
14 O :fxxx -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
15 O :fxyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
16 O :fxzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032
Orbital 8 9 10 11
1 C :px -0.0000 0.1257 -0.0248 0.1224
2 C :px 0.0000 -0.1548 -0.0618 0.9298
3 C :px -0.0000 -0.1420 0.2069 -0.0566
4 C :dxz -0.0000 -0.5435 -1.0712 0.0950
5 C :dxz 0.0000 0.1314 0.7653 -0.1200
6 C :fxxx 0.2041 0.1270 -0.0508 -0.1063
7 C :fxyy -0.6124 0.1270 -0.0508 -0.1063
8 C :fxzz 0.0000 -0.4803 0.2664 -0.4670
9 O :px 0.0000 1.3909 -1.0677 -3.5629
10 O :px 0.0000 -2.2743 1.6926 5.7047
11 O :px -0.0000 -0.0130 -0.2038 0.3754
12 O :dxz 0.0000 -0.0246 0.0122 -0.0084
13 O :dxz -0.0000 -0.3563 0.3187 -0.1504
14 O :fxxx 0.0011 0.1805 -0.1200 -0.3909
15 O :fxyy -0.0034 0.1805 -0.1200 -0.3909
16 O :fxzz -0.0000 0.1127 -0.0949 -0.4421
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797
2 C :py 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106
3 C :py -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028
4 C :dyz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072
5 C :dyz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859
6 C :fxxy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
7 C :fyyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
8 C :fyzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959
9 O :py -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694
10 O :py 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083
11 O :py -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342
12 O :dyz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070
13 O :dyz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811
14 O :fxxy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
15 O :fyyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
16 O :fyzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032
Orbital 8 9 10 11
1 C :py -0.0000 0.1257 -0.0248 0.1224
2 C :py 0.0000 -0.1548 -0.0618 0.9298
3 C :py -0.0000 -0.1420 0.2069 -0.0566
4 C :dyz 0.0000 -0.5435 -1.0712 0.0950
5 C :dyz -0.0000 0.1314 0.7653 -0.1200
6 C :fxxy -0.6124 0.1270 -0.0508 -0.1063
7 C :fyyy 0.2041 0.1270 -0.0508 -0.1063
8 C :fyzz -0.0000 -0.4803 0.2664 -0.4670
9 O :py -0.0000 1.3909 -1.0677 -3.5629
10 O :py 0.0000 -2.2743 1.6926 5.7047
11 O :py 0.0000 -0.0130 -0.2038 0.3754
12 O :dyz 0.0000 -0.0246 0.0122 -0.0084
13 O :dyz -0.0000 -0.3563 0.3187 -0.1504
14 O :fxxy -0.0034 0.1805 -0.1200 -0.3909
15 O :fyyy 0.0011 0.1805 -0.1200 -0.3909
16 O :fyzz -0.0000 0.1127 -0.0949 -0.4421
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0270 -0.0258 0.0764 1.1780 -0.0323 0.0246
2 C :dxy -1.0082 -0.1204 -0.0272 -0.6096 0.0537 -0.0484
3 C :fxyz -0.0026 0.0920 0.9927 -0.0626 0.0759 -0.0446
4 O :dxy 0.0009 -0.0162 -0.0139 0.0065 -0.0292 -1.1646
5 O :dxy -0.0539 0.9991 -0.1399 0.0671 0.0089 0.5894
6 O :fxyz 0.0033 -0.0064 -0.0401 0.0132 1.0001 -0.0269
Total CPU time used in SIRIUS : 0.48 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 14:54:20 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 : -112.8888054184538703
Iter. 1: Coupled cluster CC2 energy : -112.8831882277753209
Iter. 2: Coupled cluster CC2 energy : -112.9283864160512962
Iter. 3: Coupled cluster CC2 energy : -112.9712623739101787
Iter. 4: Coupled cluster CC2 energy : -113.0619287645857156
Iter. 5: Coupled cluster CC2 energy : -112.9412304148343509
Iter. 6: Coupled cluster CC2 energy : -113.0393896315167410
Iter. 7: Coupled cluster CC2 energy : -113.0568966988095241
Iter. 8: Coupled cluster CC2 energy : -113.0561246348510593
Iter. 9: Coupled cluster CC2 energy : -113.0549549515520340
Iter. 10: Coupled cluster CC2 energy : -113.0548374881702500
Iter. 11: Coupled cluster CC2 energy : -113.0547971520441308
Iter. 12: Coupled cluster CC2 energy : -113.0543682788602666
Iter. 13: Coupled cluster CC2 energy : -113.0543891728222263
Iter. 14: Coupled cluster CC2 energy : -113.0543517923706389
Iter. 15: Coupled cluster CC2 energy : -113.0543466967089614
Iter. 16: Coupled cluster CC2 energy : -113.0543458790997704
Iter. 17: Coupled cluster CC2 energy : -113.0543462552249281
Iter. 18: Coupled cluster CC2 energy : -113.0543460026812426
Iter. 19: Coupled cluster CC2 energy : -113.0543461466306780
Iter. 20: Coupled cluster CC2 energy : -113.0543460908781555
Iter. 21: Coupled cluster CC2 energy : -113.0543460932928213
CC2 energy converged to within 0.10D-07 is -113.054346093293
Final 2-norm of the CC vector function: 1.62608489D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4465158774
Total MP2 energy: -112.8888054185
Total CC2 energy: -113.0543460933
+--------------------------------------------+
! 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.151
Start vector guessed from diagonal
... selected element no.136
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 0.1870264314 5.0892480815
2 0.2042548210 5.5580564099
3 0.4178066795 11.3690980804
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.867319661921826
@@ 1 2 -112.850091272331483
@@ 1 3 -112.636539413829993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8181 %
Double Excitation Contribution : 23.1819 %
||T1||/||T2|| : 1.8204
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 | | 0.595960 |
| 3 3 | 1 1 | 151 | | 0.595960 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.178988 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.301327 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.178988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.175292
Printed all double excitations greater than 0.096295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1279 %
Double Excitation Contribution : 13.8721 %
||T1||/||T2|| : 2.4917
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 | | 0.645149 |
| 3 3 | 1 1 | 151 | | -0.645149 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.074733 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.074733 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.188167 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.096528 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.188167 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.096528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.185610
Printed all double excitations greater than 0.074490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1251 %
Double Excitation Contribution : 14.8749 %
||T1||/||T2|| : 2.3922
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 | | -0.343578 |
| 1 1 | 1 5 | 109 | | 0.802752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.116330 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.167355 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.167355 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.128956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.184527
Printed all double excitations greater than 0.077136
--------------------------
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.151
Start vector guessed from diagonal
... selected element no.136
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 0.1412714606 3.8441919925
2 0.1688291037 4.5940736055
3 0.2984104269 8.1201607794
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.913074632685237
@@ 1 2 -112.885516989634212
@@ 1 3 -112.755935666366355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4784 %
Double Excitation Contribution (+/-): 2.6674 % / 0.8541 %
||T1||/||T2|| : 5.2342
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 | | 0.679893 |
| 3 3 | 1 1 | 151 | | 0.679893 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.132710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6354 %
Double Excitation Contribution (+/-): 0.5740 % / 3.7906 %
||T1||/||T2|| : 4.6810
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 | | 0.680028 |
| 3 3 | 1 1 | 151 | | -0.680028 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.154758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0696 %
Double Excitation Contribution (+/-): 1.0474 % / 1.8830 %
||T1||/||T2|| : 5.7554
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 | | -0.223132 |
| 1 1 | 1 5 | 109 | | 0.912089 |
| 1 1 | 3 5 | 111 | | -0.210889 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.053665 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.067575 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.053665 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.067575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034237
*******************************************************************************
--------------------------
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 0.2230923200 6.0706508332
2 0.3545100139 9.6467081939
3 0.4306049872 11.7173577495
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.831253773314174
@@ 2 2 -112.699836079416315
@@ 2 3 -112.623741106091245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1507 %
Double Excitation Contribution : 11.8493 %
||T1||/||T2|| : 2.7275
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 | | 0.918876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.154202 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.130314 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.094708 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.086337 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.108049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.187777
Printed all double excitations greater than 0.068846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7081 %
Double Excitation Contribution : 10.2919 %
||T1||/||T2|| : 2.9524
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 | | 0.925794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.073342 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.179604 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.145722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.189429
Printed all double excitations greater than 0.064162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2462 %
Double Excitation Contribution : 28.7538 %
||T1||/||T2|| : 1.5741
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 | | -0.224414 |
| 1 2 | 2 1 | 77 | | 0.206965 |
| 2 1 | 1 4 | 46 | | -0.750720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.169884 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.125018 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.124404 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.237949 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.279434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.168815
Printed all double excitations greater than 0.107245
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1840385645 5.0079440877
2 0.3153420952 8.5808949098
3 0.3453426105 9.3972504597
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.870307528805668
@@ 2 2 -112.739003998100713
@@ 2 3 -112.709003482745700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8697 %
Double Excitation Contribution (+/-): 0.8865 % / 2.2438 %
||T1||/||T2|| : 5.5629
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 | | -0.246680 |
| 2 1 | 1 5 | 61 | | 0.932190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.051803 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.052939 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.069260 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.039528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.035385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8248 %
Double Excitation Contribution (+/-): 0.7360 % / 2.4392 %
||T1||/||T2|| : 5.5221
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 | | 0.916499 |
| 2 1 | 1 4 | 46 | | 0.272307 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.084916 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.059523 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.067045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7177 %
Double Excitation Contribution (+/-): 1.2856 % / 3.9967 %
||T1||/||T2|| : 4.2345
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 | | 0.635006 |
| 2 1 | 1 4 | 46 | | -0.674989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.058650 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.078256 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.098217 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.071554 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.046261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045967
*******************************************************************************
--------------------------
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 0.2230923200 6.0706508332
2 0.3545100139 9.6467081939
3 0.4306049872 11.7173577495
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.831253773314174
@@ 3 2 -112.699836079416315
@@ 3 3 -112.623741106091245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1507 %
Double Excitation Contribution : 11.8493 %
||T1||/||T2|| : 2.7275
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 | | 0.918876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.130314 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.154202 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.108049 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.086337 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.094708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.187777
Printed all double excitations greater than 0.068846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7081 %
Double Excitation Contribution : 10.2919 %
||T1||/||T2|| : 2.9524
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 | | 0.925794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.145722 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.179604 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.073342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.189429
Printed all double excitations greater than 0.064162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2462 %
Double Excitation Contribution : 28.7538 %
||T1||/||T2|| : 1.5741
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 | | -0.224414 |
| 1 3 | 2 1 | 83 | | 0.206965 |
| 3 1 | 1 4 | 46 | | -0.750720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.125018 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.169884 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.124404 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.279434 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.237949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.168815
Printed all double excitations greater than 0.107245
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1840385645 5.0079440877
2 0.3153420952 8.5808949098
3 0.3453426105 9.3972504597
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.870307528805682
@@ 3 2 -112.739003998100713
@@ 3 3 -112.709003482745700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8697 %
Double Excitation Contribution (+/-): 0.8865 % / 2.2438 %
||T1||/||T2|| : 5.5629
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 | | -0.246680 |
| 3 1 | 1 5 | 61 | | 0.932190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.069260 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.051803 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.039528 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.052939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.035385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8248 %
Double Excitation Contribution (+/-): 0.7360 % / 2.4392 %
||T1||/||T2|| : 5.5221
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 | | 0.916499 |
| 3 1 | 1 4 | 46 | | 0.272307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.067045 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.084916 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.059523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7177 %
Double Excitation Contribution (+/-): 1.2856 % / 3.9967 %
||T1||/||T2|| : 4.2345
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 | | 0.635006 |
| 3 1 | 1 4 | 46 | | -0.674989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.058650 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.071554 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.046261 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.098217 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.078256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045967
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907007650 5.1892317856
2 0.2042547744 5.5580551421
3 0.5688617392 15.4795153477
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.863645328291341
@@ 4 2 -112.850091318922040
@@ 4 3 -112.485484354094552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3577 %
Double Excitation Contribution : 16.6423 %
||T1||/||T2|| : 2.2380
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 | | 0.634927 |
| 3 2 | 1 1 | 31 | | -0.634863 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.165443 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.165463 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.165461 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.165446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.182601
Printed all double excitations greater than 0.081590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8825 %
Double Excitation Contribution : 20.1175 %
||T1||/||T2|| : 1.9927
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 | | 0.621303 |
| 3 2 | 1 1 | 31 | | 0.621333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.174704 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.174696 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.187720 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.187729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.178754
Printed all double excitations greater than 0.089705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0648 %
Double Excitation Contribution : 22.9352 %
||T1||/||T2|| : 1.8331
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 | | 0.182091 |
| 2 3 | 2 1 | 47 | | 0.591703 |
| 3 2 | 1 1 | 31 | | 0.182003 |
| 3 2 | 2 1 | 32 | | 0.591436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.207791 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.207696 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.202692 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.202781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.175573
Printed all double excitations greater than 0.095781
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
3 5.73353585D-01 1.34615930D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16877879
2 0.18919716
3 0.57335359
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00134616
==== 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 0.1688352446 4.5942407100
2 0.1892474005 5.1496837262
3 0.5712556744 15.5446576379
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.885510848656523
@@ 4 2 -112.865098692776385
@@ 4 3 -112.483090418904041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6360 %
Double Excitation Contribution (+/-): 0.5739 % / 3.7900 %
||T1||/||T2|| : 4.6813
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 | | 0.680037 |
| 3 2 | 1 1 | 31 | | 0.680018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.073846 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.073841 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.080896 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.080897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4095 %
Double Excitation Contribution (+/-): 0.6226 % / 4.9679 %
||T1||/||T2|| : 4.1094
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 | | -0.675712 |
| 3 2 | 1 1 | 31 | | 0.675774 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.080695 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.080693 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.094780 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.094802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194329
Printed all double excitations greater than 0.047288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5056 %
Double Excitation Contribution (+/-): 2.1422 % / 6.3521 %
||T1||/||T2|| : 3.2822
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 | | 0.651022 |
| 3 2 | 2 1 | 32 | | 0.648737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.082060 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.110541 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.110148 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.107520 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.082365 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.107920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191317
Printed all double excitations greater than 0.058290
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 : -113.0543460932928213
Iter. 1: Coupled cluster CCSD energy : -112.7298177188548181
Iter. 2: Coupled cluster CCSD energy : -112.8899745516704485
Iter. 3: Coupled cluster CCSD energy : -112.9204330116602222
Iter. 4: Coupled cluster CCSD energy : -112.9129175330340900
Iter. 5: Coupled cluster CCSD energy : -112.9044731144350493
Iter. 6: Coupled cluster CCSD energy : -112.9013088394347335
Iter. 7: Coupled cluster CCSD energy : -112.8999966807782727
Iter. 8: Coupled cluster CCSD energy : -112.8997949448929461
Iter. 9: Coupled cluster CCSD energy : -112.8997148495003700
Iter. 10: Coupled cluster CCSD energy : -112.8997718036432190
Iter. 11: Coupled cluster CCSD energy : -112.8997487350331426
Iter. 12: Coupled cluster CCSD energy : -112.8997459381274666
Iter. 13: Coupled cluster CCSD energy : -112.8997524213093442
Iter. 14: Coupled cluster CCSD energy : -112.8997542014867577
Iter. 15: Coupled cluster CCSD energy : -112.8997564147894508
Iter. 16: Coupled cluster CCSD energy : -112.8997572962196472
Iter. 17: Coupled cluster CCSD energy : -112.8997572299756627
Iter. 18: Coupled cluster CCSD energy : -112.8997572637943989
Iter. 19: Coupled cluster CCSD energy : -112.8997572438159978
Iter. 20: Coupled cluster CCSD energy : -112.8997572513096657
CCSD energy converged to within 0.10D-07 is -112.899757251310
Final 2-norm of the CC vector function: 9.10905476D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4465158774
Total RSTAR energy: -113.0543460933
Total CCSD energy: -112.8997572513
+--------------------------------------------+
! 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 0.0920147423 2.5038485064
2 0.1802133019 4.9038533970
3 0.4549700987 12.3803661600
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.807742508985527
@@ 1 2 -112.719543949437735
@@ 1 3 -112.444787152600640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7500 %
Double Excitation Contribution : 10.2500 %
||T1||/||T2|| : 2.9591
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 | | 0.661176 |
| 3 3 | 1 1 | 151 | | -0.661176 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.082811 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.082811 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.156182 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.156182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189473
Printed all double excitations greater than 0.064031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8698 %
Double Excitation Contribution : 10.1302 %
||T1||/||T2|| : 2.9785
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 | | -0.403250 |
| 2 2 | 1 1 | 136 | | 0.589770 |
| 3 3 | 1 1 | 151 | | 0.589770 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.133161 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.148326 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.133161 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.073570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189599
Printed all double excitations greater than 0.063656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2474 %
Double Excitation Contribution : 22.7526 %
||T1||/||T2|| : 1.8426
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 | | -0.409819 |
| 1 1 | 1 5 | 109 | | 0.606592 |
| 1 1 | 2 5 | 110 | | 0.197923 |
| 2 2 | 1 1 | 136 | | 0.278058 |
| 3 3 | 1 1 | 151 | | 0.278058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.097409 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.141726 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.141726 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.110367 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.130823 |
| 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | -0.118339 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.110367 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.130823 |
| 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | -0.118339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.175781
Printed all double excitations greater than 0.095399
--------------------------
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 0.0487604812 1.3268401870
2 0.0719861009 1.9588414492
3 0.2249336410 6.1207557263
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.850996770154111
@@ 1 2 -112.827771150414449
@@ 1 3 -112.674823610336574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7024 %
Double Excitation Contribution (+/-): 1.1784 % / 1.1193 %
||T1||/||T2|| : 6.5210
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 | | 0.684802 |
| 3 3 | 1 1 | 151 | | 0.684802 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.040715 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.045080 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.040715 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.045080 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.075257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.030316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1455 %
Double Excitation Contribution (+/-): 0.3872 % / 2.4673 %
||T1||/||T2|| : 5.8337
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 | | 0.687666 |
| 3 3 | 1 1 | 151 | | -0.687666 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.049068 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049068 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.106755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5581 %
Double Excitation Contribution (+/-): 0.2900 % / 1.1519 %
||T1||/||T2|| : 8.2676
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 | | 0.936998 |
| 1 1 | 3 5 | 111 | | -0.262567 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.025152 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.034627 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.027710 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.025152 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.034627 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.027710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024016
*******************************************************************************
--------------------------
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 0.1360797709 3.7029189289
2 0.2389446088 6.5020135563
3 0.3886847291 10.5766495004
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.763677480420128
@@ 2 2 -112.660812642461394
@@ 2 3 -112.511072522199527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9136 %
Double Excitation Contribution : 9.0864 %
||T1||/||T2|| : 3.1631
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 | | 0.935483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079386 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095175 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081134 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.164482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190697
Printed all double excitations greater than 0.060287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8546 %
Double Excitation Contribution : 10.1454 %
||T1||/||T2|| : 2.9760
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 | | 0.914954 |
| 1 2 | 3 1 | 78 | | -0.213320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.094062 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.197129 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.110941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.189583
Printed all double excitations greater than 0.063704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0004 %
Double Excitation Contribution : 53.9996 %
||T1||/||T2|| : 0.9230
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 | | -0.650562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.321447 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.159224 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.155628 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.393322 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.295520 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | -0.242709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.135647
Printed all double excitations greater than 0.146969
*******************************************************************************
--------------------------
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 0.0986943713 2.6856104568
2 0.2002387269 5.4487729310
3 0.2912245812 7.9246239713
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.801062880008899
@@ 2 2 -112.699518524422700
@@ 2 3 -112.608532670077139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1054 %
Double Excitation Contribution (+/-): 0.2874 % / 1.6071 %
||T1||/||T2|| : 7.1960
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 | | 0.955544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.028807 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.045570 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.062139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5301 %
Double Excitation Contribution (+/-): 0.2544 % / 2.2155 %
||T1||/||T2|| : 6.2838
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 | | 0.941663 |
| 1 2 | 3 1 | 78 | | -0.225528 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.093355 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.034280 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.062806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0706 %
Double Excitation Contribution (+/-): 0.4898 % / 7.4396 %
||T1||/||T2|| : 3.4075
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 | | -0.914142 |
| 2 1 | 2 4 | 47 | | 0.207339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.071788 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.063045 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.099378 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.098872 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.119605 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.127884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191907
Printed all double excitations greater than 0.056318
*******************************************************************************
--------------------------
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 0.1360797709 3.7029189289
2 0.2389446088 6.5020135563
3 0.3886847291 10.5766495004
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.763677480420128
@@ 3 2 -112.660812642461394
@@ 3 3 -112.511072522199527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9136 %
Double Excitation Contribution : 9.0864 %
||T1||/||T2|| : 3.1631
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 | | 0.935483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079386 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.164482 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081134 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.095175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190697
Printed all double excitations greater than 0.060287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8546 %
Double Excitation Contribution : 10.1454 %
||T1||/||T2|| : 2.9760
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 | | 0.914954 |
| 1 3 | 3 1 | 84 | | -0.213320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.110941 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.197129 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.094062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.189583
Printed all double excitations greater than 0.063704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0004 %
Double Excitation Contribution : 53.9996 %
||T1||/||T2|| : 0.9230
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 | | -0.650562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.321447 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.159224 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.393322 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.155628 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.295520 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.242709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.135647
Printed all double excitations greater than 0.146969
*******************************************************************************
--------------------------
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 0.0986943713 2.6856104568
2 0.2002387269 5.4487729310
3 0.2912245812 7.9246239713
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.801062880008899
@@ 3 2 -112.699518524422700
@@ 3 3 -112.608532670077139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1054 %
Double Excitation Contribution (+/-): 0.2874 % / 1.6071 %
||T1||/||T2|| : 7.1960
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 | | 0.955544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.028807 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.062139 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.045570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5301 %
Double Excitation Contribution (+/-): 0.2544 % / 2.2155 %
||T1||/||T2|| : 6.2838
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 | | 0.941663 |
| 1 3 | 3 1 | 84 | | -0.225528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.062806 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.093355 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.034280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0706 %
Double Excitation Contribution (+/-): 0.4898 % / 7.4396 %
||T1||/||T2|| : 3.4075
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 | | -0.914142 |
| 3 1 | 2 4 | 47 | | 0.207339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.063045 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.071788 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.099378 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.098872 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.119605 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.127884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191907
Printed all double excitations greater than 0.056318
*******************************************************************************
--------------------------
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 0.0890258090 2.4225154947
2 0.0920151514 2.5038596387
3 0.4438656430 12.0781985496
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.810731442260050
@@ 4 2 -112.807742099879889
@@ 4 3 -112.455891608295929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3864 %
Double Excitation Contribution : 11.6136 %
||T1||/||T2|| : 2.7587
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 | | 0.656205 |
| 3 2 | 1 1 | 31 | | -0.656206 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.084983 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.130264 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.130264 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.130264 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.084983 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.130264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188028
Printed all double excitations greater than 0.068157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3345 %
Double Excitation Contribution : 14.6655 %
||T1||/||T2|| : 2.4122
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 | | 0.644706 |
| 3 2 | 1 1 | 31 | | 0.644707 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.080749 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.145337 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.145336 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.159242 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.080749 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.184753
Printed all double excitations greater than 0.076591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8308 %
Double Excitation Contribution : 99.1692 %
||T1||/||T2|| : 0.0915
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 | | -0.083357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.246285 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.246285 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.018230
Printed all double excitations greater than 0.199167
*******************************************************************************
--------------------------
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 0.0719791300 1.9586517608
2 0.0843540952 2.2953916941
3 0.3997695454 10.8782826957
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.827778121336252
@@ 4 2 -112.815403156112254
@@ 4 3 -112.499987705894000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1452 %
Double Excitation Contribution (+/-): 0.3872 % / 2.4676 %
||T1||/||T2|| : 5.8334
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 | | 0.687677 |
| 3 2 | 1 1 | 31 | | 0.687651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.049073 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047443 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047445 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059316 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.049075 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3465 %
Double Excitation Contribution (+/-): 0.3456 % / 3.3079 %
||T1||/||T2|| : 5.1352
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 | | -0.685228 |
| 3 2 | 1 1 | 31 | | 0.685226 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.047527 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.055876 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.055876 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.075399 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.047527 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.075399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0689 %
Double Excitation Contribution (+/-): 6.0245 % / 93.9066 %
||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 | | 0.014401 |
| 2 3 | 2 1 | 47 | | 0.008496 |
| 2 3 | 3 1 | 48 | | 0.007290 |
| 3 2 | 1 1 | 31 | | -0.014403 |
| 3 2 | 2 1 | 32 | | -0.008494 |
| 3 2 | 3 1 | 33 | | -0.007292 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.263799 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.226677 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.263798 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.838623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.005251
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 : -112.8997572513096657
Iter. 1: Coupled cluster CC3 energy : -112.9830195573008638
Iter. 2: Coupled cluster CC3 energy : -112.9754435621788957
Iter. 3: Coupled cluster CC3 energy : -113.0001170259968717
Iter. 4: Coupled cluster CC3 energy : -113.0141567756506333
Iter. 5: Coupled cluster CC3 energy : -113.0122994176667817
Iter. 6: Coupled cluster CC3 energy : -113.0128646816151132
Iter. 7: Coupled cluster CC3 energy : -113.0129088129669839
Iter. 8: Coupled cluster CC3 energy : -113.0129412788091940
Iter. 9: Coupled cluster CC3 energy : -113.0129333798189890
Iter. 10: Coupled cluster CC3 energy : -113.0129386572490517
Iter. 11: Coupled cluster CC3 energy : -113.0129399714496969
Iter. 12: Coupled cluster CC3 energy : -113.0129441861577533
Iter. 13: Coupled cluster CC3 energy : -113.0129471425863272
Iter. 14: Coupled cluster CC3 energy : -113.0129481914396905
Iter. 15: Coupled cluster CC3 energy : -113.0129482803197618
Iter. 16: Coupled cluster CC3 energy : -113.0129482496069926
Iter. 17: Coupled cluster CC3 energy : -113.0129482591768522
CC3 energy converged to within 0.10D-07 is -113.012948259177
Final 2-norm of the CC vector function: 1.10257541D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4465158774
Total RSTAR energy: -112.8997572513
Total CC3 energy: -113.0129482592
+--------------------------------------------+
! 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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.454970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0373475804 1.0162793597
2 0.1353046961 3.6818280716
3 0.1612130875 4.3868312633
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.975600678771343
@@ 1 2 -112.877643563055898
@@ 1 3 -112.851735171689143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0969 %
Double Excitation Contribution : 75.9031 %
||T1||/||T2|| : 0.5634
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 | | 0.339796 |
| 3 3 | 1 1 | 151 | | 0.339796 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.237675 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.714500 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.237675 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.176151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.098177
Printed all double excitations greater than 0.174245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6269 %
Double Excitation Contribution : 33.3731 %
||T1||/||T2|| : 1.4129
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 | | 0.566793 |
| 3 3 | 1 1 | 151 | | -0.566793 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.349178 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.148297 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.349178 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.148297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.163251
Printed all double excitations greater than 0.115539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6392 %
Double Excitation Contribution : 34.3608 %
||T1||/||T2|| : 1.3821
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 | | -0.257827 |
| 2 2 | 1 1 | 136 | | 0.536240 |
| 3 3 | 1 1 | 151 | | 0.536240 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.378295 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.345187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.162036
Printed all double excitations greater than 0.117236
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
2 2.41079353D-01-1.86393917D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.41079353D-01 1.86393917D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15977556
2 0.24107935
3 0.24107935
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 -0.01863939
3 0.01863939
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.31118214D-01 2.72873998D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.31118214D-01-2.72873998D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15733046
2 0.23111821
3 0.23111821
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02728740
3 -0.02728740
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28923499D-01-3.20756274D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28923499D-01 3.20756274D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15214680
2 0.22892350
3 0.22892350
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 -0.03207563
3 0.03207563
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28413071D-01 3.24031055D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28413071D-01-3.24031055D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15084580
2 0.22841307
3 0.22841307
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03240311
3 -0.03240311
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27962625D-01 3.33846624D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27962625D-01-3.33846624D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15084080
2 0.22796263
3 0.22796263
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03338466
3 -0.03338466
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27868897D-01 3.32407508D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27868897D-01-3.32407508D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15050424
2 0.22786890
3 0.22786890
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03324075
3 -0.03324075
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27690181D-01 3.31109427D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27690181D-01-3.31109427D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15049357
2 0.22769018
3 0.22769018
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03311094
3 -0.03311094
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27716857D-01 3.30566573D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27716857D-01-3.30566573D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15051200
2 0.22771686
3 0.22771686
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03305666
3 -0.03305666
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27725631D-01 3.30606821D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27725631D-01-3.30606821D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15051934
2 0.22772563
3 0.22772563
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03306068
3 -0.03306068
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27747589D-01 3.31337889D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27747589D-01-3.31337889D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22774759
3 0.22774759
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03313379
3 -0.03313379
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27746194D-01 3.31107422D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27746194D-01-3.31107422D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22774619
3 0.22774619
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03311074
3 -0.03311074
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27696484D-01 3.31150524D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27696484D-01-3.31150524D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22769648
3 0.22769648
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03311505
3 -0.03311505
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27644113D-01 3.30626225D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27644113D-01-3.30626225D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22764411
3 0.22764411
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03306262
3 -0.03306262
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27624879D-01 3.30836264D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27624879D-01-3.30836264D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22762488
3 0.22762488
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03308363
3 -0.03308363
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27629419D-01 3.30815912D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27629419D-01-3.30815912D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22762942
3 0.22762942
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03308159
3 -0.03308159
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27628651D-01 3.30763561D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27628651D-01-3.30763561D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22762865
3 0.22762865
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03307636
3 -0.03307636
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27619427D-01 3.30912504D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27619427D-01-3.30912504D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22761943
3 0.22761943
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309125
3 -0.03309125
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27640724D-01 3.31245806D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27640724D-01-3.31245806D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22764072
3 0.22764072
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03312458
3 -0.03312458
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27643828D-01 3.31114041D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27643828D-01-3.31114041D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22764383
3 0.22764383
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03311140
3 -0.03311140
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27651796D-01 3.31077788D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27651796D-01-3.31077788D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22765180
3 0.22765180
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03310778
3 -0.03310778
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27663667D-01 3.30961573D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27663667D-01-3.30961573D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22766367
3 0.22766367
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309616
3 -0.03309616
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27666957D-01 3.31027333D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27666957D-01-3.31027333D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22766696
3 0.22766696
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03310273
3 -0.03310273
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27642350D-01 3.31023405D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27642350D-01-3.31023405D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22764235
3 0.22764235
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03310234
3 -0.03310234
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27635133D-01 3.30955131D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27635133D-01-3.30955131D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22763513
3 0.22763513
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309551
3 -0.03309551
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27636428D-01 3.30937619D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27636428D-01-3.30937619D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22763643
3 0.22763643
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309376
3 -0.03309376
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27632997D-01 3.30923890D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27632997D-01-3.30923890D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22763300
3 0.22763300
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309239
3 -0.03309239
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27643607D-01 3.30895770D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27643607D-01-3.30895770D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22764361
3 0.22764361
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03308958
3 -0.03308958
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27642288D-01 3.31095429D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27642288D-01-3.31095429D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22764229
3 0.22764229
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03310954
3 -0.03310954
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27628047D-01 3.31054323D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27628047D-01-3.31054323D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22762805
3 0.22762805
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03310543
3 -0.03310543
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27622054D-01 3.31006417D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27622054D-01-3.31006417D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22762205
3 0.22762205
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03310064
3 -0.03310064
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27635296D-01 3.30914800D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27635296D-01-3.30914800D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22763530
3 0.22763530
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309148
3 -0.03309148
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27658190D-01 3.30979665D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27658190D-01-3.30979665D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22765819
3 0.22765819
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309797
3 -0.03309797
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27678798D-01 3.30843637D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27678798D-01-3.30843637D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22767880
3 0.22767880
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03308436
3 -0.03308436
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27688994D-01 3.30878686D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27688994D-01-3.30878686D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22768899
3 0.22768899
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03308787
3 -0.03308787
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27694341D-01 3.30908217D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27694341D-01-3.30908217D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22769434
3 0.22769434
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309082
3 -0.03309082
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27689380D-01 3.30910608D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27689380D-01-3.30910608D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22768938
3 0.22768938
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309106
3 -0.03309106
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27689442D-01 3.30904530D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27689442D-01-3.30904530D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22768944
3 0.22768944
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309045
3 -0.03309045
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27693979D-01 3.30951977D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27693979D-01-3.30951977D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22769398
3 0.22769398
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03309520
3 -0.03309520
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27696468D-01 3.31040776D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27696468D-01-3.31040776D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22769647
3 0.22769647
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03310408
3 -0.03310408
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27698599D-01 3.31135623D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27698599D-01-3.31135623D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15052197
2 0.22769860
3 0.22769860
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03311356
3 -0.03311356
==== 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 15:07:39 2019
Host name : nazare072.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 2 hours 12 minutes 36 seconds
Total wall time used in DALTON: 13 minutes 20 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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