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BSE-PES/Data/diatomics/CO/DZ/co_co-31.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:37:07 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
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-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.32881275 Isotope 1
6 : 0.00000000 0.00000000 -1.77118725 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7711872495
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.450566 0.000000 1.000000 0.000000
IC 18.450566 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 27390.98 MHz ( 0.913665 cm-1)
@ Nuclear repulsion energy : 15.483870967742 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00337851 0.00858731 0.02864417
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.681689 -11.339496 -1.379495 -0.803170 -0.528561
-0.272488
Huckel EWMO eigenvalues for symmetry : 2
-0.649012 -0.374088
Huckel EWMO eigenvalues for symmetry : 3
-0.649012 -0.374088
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:07 2019
Host name : nazare079.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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** 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 )
@ 1 -112.233563404 1.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.996504
@ MULPOP C 0.92; O -0.92;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.172090213 2.42D+00 6.15D-02 5 1 1 0
Virial theorem: -V/T = 2.024167
@ MULPOP C -0.45; O 0.45;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.456325401 3.85D-01 -2.84D-01 5 1 1 0
Virial theorem: -V/T = 2.012023
@ MULPOP C 0.24; O -0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.468336476 9.45D-02 -1.20D-02 5 1 1 0
Virial theorem: -V/T = 2.009518
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.470661526 6.39D-02 -2.33D-03 5 1 1 0
Virial theorem: -V/T = 2.009445
@ MULPOP C 0.43; O -0.43;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.472857587 1.95D-02 -2.20D-03 5 1 1 0
Virial theorem: -V/T = 2.009303
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 7 -112.473104535 2.71D-03 -2.47D-04 5 1 1 0
Virial theorem: -V/T = 2.009061
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 8 -112.473106698 6.37D-04 -2.16D-06 5 1 1 0
Virial theorem: -V/T = 2.009053
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -112.473106748 1.79D-04 -4.97D-08 5 1 1 0
Virial theorem: -V/T = 2.009048
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -112.473106750 1.71D-05 -2.06D-09 5 1 1 0
Virial theorem: -V/T = 2.009047
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -112.473106750 1.71D-06 -2.37D-11 5 1 1 0
Virial theorem: -V/T = 2.009047
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 12 -112.473106750 6.46D-07 -7.96D-13 5 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -112.473106749715 6.46D-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 -20.63870128 -11.52244870 -1.25892130 -0.80047001 -0.51117954
0.21649729 0.59014643 0.62071769 1.21180385 1.31160684
1.62618853 1.85363967 2.48129440 2.96577167 3.45905718
5.82403309
2 B1 -0.48124143 0.00232111 0.64703978 1.19409678 1.42697818
3.07153413
3 B2 -0.48124143 0.00232111 0.64703978 1.19409678 1.42697818
3.07153413
4 A2 1.31160684 2.96577167
E(LUMO) : 0.00232111 au (symmetry 3)
- E(HOMO) : -0.48124143 au (symmetry 3)
------------------------------------------
gap : 0.48356254 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.037 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.473106749715
@ Nuclear repulsion: 15.483870967742
@ Electronic energy: -127.956977717457
@ Final gradient norm: 0.000000645630
Date and time (Linux) : Wed Oct 9 14:37:07 2019
Host name : nazare079.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 -0.0001 0.9997 -0.0011 0.0240 0.0008 0.0065 -0.4577
2 C :s -0.0000 -0.0006 0.2627 1.0180 0.2431 0.3741 -1.9410
3 C :s 0.0011 0.0028 -0.0637 -0.1466 0.1088 0.2712 2.6381
4 C :pz 0.0004 0.0020 0.1413 -0.0460 -0.7214 0.6336 0.9813
5 C :pz 0.0006 -0.0013 -0.0397 -0.0187 0.0981 0.5349 -1.1401
6 C :dxx -0.0001 -0.0009 -0.0041 -0.0000 0.0026 0.0128 -0.1261
7 C :dyy -0.0001 -0.0009 -0.0041 -0.0000 0.0026 0.0128 -0.1261
8 C :dzz 0.0001 -0.0004 0.0145 0.0084 -0.0300 -0.0189 -0.1675
9 O :s 1.0003 0.0000 -0.0045 -0.0030 0.0002 0.0224 -0.0390
10 O :s 0.0021 0.0005 0.9038 -0.3456 0.1546 -0.2248 -0.1888
11 O :s -0.0009 -0.0003 -0.0058 -0.0493 0.0790 -0.5083 0.2711
12 O :pz -0.0016 -0.0004 -0.0614 -0.2765 0.5991 0.6224 0.1481
13 O :pz 0.0017 0.0005 0.0007 0.0117 0.0213 0.3594 -0.0760
14 O :dxx -0.0005 0.0001 -0.0027 -0.0010 0.0015 0.0078 -0.0137
15 O :dyy -0.0005 0.0001 -0.0027 -0.0010 0.0015 0.0078 -0.0137
16 O :dzz -0.0007 -0.0001 0.0034 0.0101 -0.0137 0.0104 -0.0068
Orbital 8 9 10 11 12 13 14
1 C :s -0.4520 -0.0473 0.0000 0.0521 0.2541 0.1720 0.0000
2 C :s -1.8842 -0.1753 0.0000 0.0675 1.0321 2.5536 0.0000
3 C :s 2.8018 -0.0454 -0.0000 -0.0965 -2.0131 0.3540 -0.0000
4 C :pz -1.0486 -0.2836 0.0000 0.3494 -0.1976 0.0610 0.0000
5 C :pz 1.7240 0.0414 -0.0000 -0.1936 -1.0657 0.1976 -0.0000
6 C :dxx -0.1099 0.0935 -0.4995 0.2829 0.2040 -0.7788 0.0255
7 C :dyy -0.1099 0.0935 0.4995 0.2829 0.2040 -0.7788 -0.0255
8 C :dzz -0.1060 -0.2744 0.0000 -0.3150 -0.5372 -0.6664 -0.0000
9 O :s 0.0337 0.2241 0.0000 0.2655 -0.6441 0.1437 0.0000
10 O :s -0.0099 1.0932 0.0000 1.2020 -2.4171 0.6411 0.0000
11 O :s -0.8014 -1.1640 -0.0000 -1.4233 4.3407 -0.9937 -0.0000
12 O :pz -0.3047 1.0220 -0.0000 -0.9811 0.1407 -0.2053 -0.0000
13 O :pz 0.5008 -1.5561 0.0000 1.0978 -1.2024 0.2815 0.0000
14 O :dxx 0.0224 0.0740 -0.0150 0.0558 -0.0894 0.0494 -0.4999
15 O :dyy 0.0224 0.0740 0.0150 0.0558 -0.0894 0.0494 0.4999
16 O :dzz -0.0253 0.0400 -0.0000 0.0676 -0.2569 -0.0645 0.0000
Orbital 15
1 C :s 0.0970
2 C :s 0.7655
3 C :s -0.5410
4 C :pz -0.4452
5 C :pz -0.2611
6 C :dxx -0.0772
7 C :dyy -0.0772
8 C :dzz -0.5519
9 O :s -0.2577
10 O :s -0.9758
11 O :s 1.6632
12 O :pz 0.1053
13 O :pz -0.7499
14 O :dxx -0.3140
15 O :dyy -0.3140
16 O :dzz 0.5922
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3009 -0.7911 1.5504 -0.0027 0.1114 0.0076
2 C :px -0.0326 -0.2083 -1.7928 -0.1707 -0.3083 0.1139
3 C :dxz -0.0361 0.0106 0.0370 0.4914 -0.8776 0.2745
4 O :px -0.8394 0.4088 0.0769 -1.2041 -0.7430 0.0902
5 O :px -0.0561 0.1014 0.0782 1.3680 1.1598 -0.1828
6 O :dxz 0.0171 0.0069 -0.0094 -0.0358 0.1216 1.0048
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3009 -0.7911 1.5504 -0.0027 0.1114 0.0076
2 C :py -0.0326 -0.2083 -1.7928 -0.1707 -0.3083 0.1139
3 C :dyz -0.0361 0.0106 0.0370 0.4914 -0.8776 0.2745
4 O :py -0.8394 0.4088 0.0769 -1.2041 -0.7430 0.0902
5 O :py -0.0561 0.1014 0.0782 1.3680 1.1598 -0.1828
6 O :dyz 0.0171 0.0069 -0.0094 -0.0358 0.1216 1.0048
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9989 -0.0510
2 O :dxy -0.0300 0.9998
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:37:07 2019
Host name : nazare079.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 : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.8497770330216952
Iter. 1: Coupled cluster CC2 energy : -112.8391057308773497
Iter. 2: Coupled cluster CC2 energy : -112.8853884222760513
Iter. 3: Coupled cluster CC2 energy : -112.9582117666874126
Iter. 4: Coupled cluster CC2 energy : -112.9496302458142480
Iter. 5: Coupled cluster CC2 energy : -112.9475615528539407
Iter. 6: Coupled cluster CC2 energy : -112.9489673241970991
Iter. 7: Coupled cluster CC2 energy : -112.9494087343046260
Iter. 8: Coupled cluster CC2 energy : -112.9492309226412914
Iter. 9: Coupled cluster CC2 energy : -112.9492568799583694
Iter. 10: Coupled cluster CC2 energy : -112.9492393270091384
Iter. 11: Coupled cluster CC2 energy : -112.9492475606656399
Iter. 12: Coupled cluster CC2 energy : -112.9492480987236149
Iter. 13: Coupled cluster CC2 energy : -112.9492477569470736
Iter. 14: Coupled cluster CC2 energy : -112.9492478684996257
Iter. 15: Coupled cluster CC2 energy : -112.9492478691678627
CC2 energy converged to within 0.10D-07 is -112.949247869168
Final 2-norm of the CC vector function: 2.64853170D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4731067497
Total MP2 energy: -112.8497770330
Total CC2 energy: -112.9492478692
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2095526015 5.7022163512
2 0.2223957655 6.0516966214
3 0.4654900736 12.6666292395
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.739695267682691
@@ 1 2 -112.726852103677842
@@ 1 3 -112.483757795535581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8233 %
Double Excitation Contribution : 9.1767 %
||T1||/||T2|| : 3.1460
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 | 56 | | 0.668309 |
| 3 3 | 1 1 | 61 | | -0.668309 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.069057 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.069057 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.157183 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.066814 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.157183 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.066814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.190602
Printed all double excitations greater than 0.060586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9196 %
Double Excitation Contribution : 16.0804 %
||T1||/||T2|| : 2.2845
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 | 45 | | 0.250606 |
| 2 2 | 1 1 | 56 | | 0.612541 |
| 3 3 | 1 1 | 61 | | 0.612541 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.154025 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.257913 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.154025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.183215
Printed all double excitations greater than 0.080201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0623 %
Double Excitation Contribution : 10.9377 %
||T1||/||T2|| : 2.8535
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 | 34 | | 0.293830 |
| 1 1 | 1 5 | 45 | | 0.848333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.117445 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.144597 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.144597 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068917 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.115707 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.068917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.188746
Printed all double excitations greater than 0.066144
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1412030115 3.8423293983
2 0.1714931354 4.6665655960
3 0.3315303610 9.0214000297
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.808044857640255
@@ 1 2 -112.777754733796058
@@ 1 3 -112.617717508194417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5901 %
Double Excitation Contribution (+/-): 1.7537 % / 0.6561 %
||T1||/||T2|| : 6.3637
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 | 56 | | 0.689946 |
| 3 3 | 1 1 | 61 | | 0.689946 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.032649 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.032649 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.108759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.031047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0515 %
Double Excitation Contribution (+/-): 0.4422 % / 2.5062 %
||T1||/||T2|| : 5.7372
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 | 56 | | 0.690663 |
| 3 3 | 1 1 | 61 | | -0.690663 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.126920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.034342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0150 %
Double Excitation Contribution (+/-): 0.6800 % / 1.3050 %
||T1||/||T2|| : 7.0270
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 | 45 | | 0.954841 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.046450 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.058363 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.046450 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.058363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028178
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2200196370 5.9870388758
2 0.3910695700 10.6415443217
3 0.4441333538 12.0854833307
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.729228232179096
@@ 2 2 -112.558178299183638
@@ 2 3 -112.505114515366614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3229 %
Double Excitation Contribution : 8.6771 %
||T1||/||T2|| : 3.2442
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 | 21 | | 0.946074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.142162 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.119946 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092439 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.086458 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.076733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191126
Printed all double excitations greater than 0.058914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5448 %
Double Excitation Contribution : 7.4552 %
||T1||/||T2|| : 3.5233
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 | 26 | | 0.945639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.154649 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.123549 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.069205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192400
Printed all double excitations greater than 0.054608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8586 %
Double Excitation Contribution : 19.1414 %
||T1||/||T2|| : 2.0553
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 | 26 | | 0.328295 |
| 2 1 | 1 4 | 16 | | 0.817099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.098217 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.099081 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.122826 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.249635 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.210044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.179843
Printed all double excitations greater than 0.087502
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761684830 4.7937882776
2 0.3358848261 9.1398910534
3 0.3621183244 9.8537408553
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.773079386131670
@@ 2 2 -112.613363043065917
@@ 2 3 -112.587129544745608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8901 %
Double Excitation Contribution (+/-): 0.6165 % / 1.4934 %
||T1||/||T2|| : 6.8115
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 | 16 | | 0.220899 |
| 2 1 | 1 5 | 21 | | 0.953589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045743 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.046690 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060860 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.031302 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.032758 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.030153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8823 %
Double Excitation Contribution (+/-): 0.7422 % / 2.3755 %
||T1||/||T2|| : 5.5745
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 | 26 | | 0.698141 |
| 2 1 | 1 4 | 16 | | 0.670550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037227 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.057583 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.037448 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.042197 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.061960 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.056083 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.071533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4788 %
Double Excitation Contribution (+/-): 0.6105 % / 1.9108 %
||T1||/||T2|| : 6.2180
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 | 26 | | 0.900837 |
| 2 1 | 1 4 | 16 | | -0.354328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.061394 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.047994 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055294 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.035595 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.044593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031757
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2200196370 5.9870388758
2 0.3910695700 10.6415443217
3 0.4441333538 12.0854833307
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.729228232179111
@@ 3 2 -112.558178299183638
@@ 3 3 -112.505114515366614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3229 %
Double Excitation Contribution : 8.6771 %
||T1||/||T2|| : 3.2442
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 | 21 | | 0.946074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.119946 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.142162 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.076733 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092439 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.086458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191126
Printed all double excitations greater than 0.058914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5448 %
Double Excitation Contribution : 7.4552 %
||T1||/||T2|| : 3.5233
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 | 28 | | 0.945639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.069205 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.123549 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.154649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192400
Printed all double excitations greater than 0.054608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8586 %
Double Excitation Contribution : 19.1414 %
||T1||/||T2|| : 2.0553
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 | 28 | | 0.328295 |
| 3 1 | 1 4 | 16 | | 0.817099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.099081 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.122826 |
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.098217 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.210044 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.249635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.179843
Printed all double excitations greater than 0.087502
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761684830 4.7937882776
2 0.3358848261 9.1398910534
3 0.3621183244 9.8537408553
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.773079386131670
@@ 3 2 -112.613363043065917
@@ 3 3 -112.587129544745608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8901 %
Double Excitation Contribution (+/-): 0.6165 % / 1.4934 %
||T1||/||T2|| : 6.8115
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 | 16 | | 0.220899 |
| 3 1 | 1 5 | 21 | | 0.953589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060860 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045743 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.031302 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.032758 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.030153 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.046690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8823 %
Double Excitation Contribution (+/-): 0.7422 % / 2.3755 %
||T1||/||T2|| : 5.5745
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 | 28 | | 0.698141 |
| 3 1 | 1 4 | 16 | | 0.670550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.037227 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.042197 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.071533 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.061960 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.057583 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.056083 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.037448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4788 %
Double Excitation Contribution (+/-): 0.6105 % / 1.9108 %
||T1||/||T2|| : 6.2180
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 | 28 | | 0.900837 |
| 3 1 | 1 4 | 16 | | -0.354328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055294 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.044593 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.061394 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.035595 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.047994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031757
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1963425479 5.3427525071
2 0.2095543941 5.7022651309
3 0.7431693792 20.2226675114
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.752905321290271
@@ 4 2 -112.739693475063405
@@ 4 3 -112.206078489933446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5851 %
Double Excitation Contribution : 11.4149 %
||T1||/||T2|| : 2.7858
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 | 16 | | 0.660128 |
| 3 2 | 1 1 | 11 | | -0.659986 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.139015 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.139017 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.139044 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.188239
Printed all double excitations greater than 0.067572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1953 %
Double Excitation Contribution : 13.8047 %
||T1||/||T2|| : 2.4988
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 | 16 | | 0.651025 |
| 3 2 | 1 1 | 11 | | 0.651092 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.158715 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.147554 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.147534 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.158701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.185683
Printed all double excitations greater than 0.074309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6034 %
Double Excitation Contribution : 20.3966 %
||T1||/||T2|| : 1.9755
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 | 17 | | 0.610857 |
| 3 2 | 2 1 | 12 | | 0.610915 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.183156 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.182661 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.182644 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.183139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.178442
Printed all double excitations greater than 0.090325
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1714967159 4.6666630273
2 0.1925439915 5.2393885295
3 0.7451858071 20.2775373046
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.777751153260610
@@ 4 2 -112.756703877685752
@@ 4 3 -112.204062062076304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0516 %
Double Excitation Contribution (+/-): 0.4422 % / 2.5062 %
||T1||/||T2|| : 5.7373
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 | 16 | | 0.690634 |
| 3 2 | 1 1 | 11 | | 0.690690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066369 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060557 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060547 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2828 %
Double Excitation Contribution (+/-): 0.4794 % / 3.2378 %
||T1||/||T2|| : 5.0894
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 | 16 | | 0.688194 |
| 3 2 | 1 1 | 11 | | -0.688136 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.077878 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.066163 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.066164 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.077887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7909 %
Double Excitation Contribution (+/-): 1.6476 % / 5.5615 %
||T1||/||T2|| : 3.5877
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 | 17 | | 0.662641 |
| 3 2 | 2 1 | 12 | | 0.662336 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.068609 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.094765 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.094550 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.068639 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.094594 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.094806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192656
Printed all double excitations greater than 0.053699
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9492478691678627
Iter. 1: Coupled cluster CCSD energy : -112.7372963904113021
Iter. 2: Coupled cluster CCSD energy : -112.8259789142267948
Iter. 3: Coupled cluster CCSD energy : -112.8485009699193711
Iter. 4: Coupled cluster CCSD energy : -112.8467830025812475
Iter. 5: Coupled cluster CCSD energy : -112.8434121685352096
Iter. 6: Coupled cluster CCSD energy : -112.8423781178949810
Iter. 7: Coupled cluster CCSD energy : -112.8418655341129551
Iter. 8: Coupled cluster CCSD energy : -112.8417556190761388
Iter. 9: Coupled cluster CCSD energy : -112.8417240340436791
Iter. 10: Coupled cluster CCSD energy : -112.8417392636374643
Iter. 11: Coupled cluster CCSD energy : -112.8417276974495280
Iter. 12: Coupled cluster CCSD energy : -112.8417254671666257
Iter. 13: Coupled cluster CCSD energy : -112.8417247902608125
Iter. 14: Coupled cluster CCSD energy : -112.8417247667754566
Iter. 15: Coupled cluster CCSD energy : -112.8417247303964359
Iter. 16: Coupled cluster CCSD energy : -112.8417247654953997
Iter. 17: Coupled cluster CCSD energy : -112.8417247677527513
CCSD energy converged to within 0.10D-07 is -112.841724767753
Final 2-norm of the CC vector function: 6.58356149D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4731067497
Total RSTAR energy: -112.9492478692
Total CCSD energy: -112.8417247678
+--------------------------------------------+
! 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: 3902
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 0.1209929798 3.2923864597
2 0.2286176555 6.2210028610
3 0.4961273296 13.5003113833
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.720731787966400
@@ 1 2 -112.613107112252465
@@ 1 3 -112.345597438134746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6505 %
Double Excitation Contribution : 9.3495 %
||T1||/||T2|| : 3.1138
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 | 56 | | 0.668567 |
| 3 3 | 1 1 | 61 | | -0.668567 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.065043 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065043 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.165877 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.165877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190421
Printed all double excitations greater than 0.061154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1728 %
Double Excitation Contribution : 9.8272 %
||T1||/||T2|| : 3.0292
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 | 45 | | 0.454075 |
| 2 2 | 1 1 | 56 | | 0.578472 |
| 3 3 | 1 1 | 61 | | 0.578472 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.140046 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.140591 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140046 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.094015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189919
Printed all double excitations greater than 0.062697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8606 %
Double Excitation Contribution : 86.1394 %
||T1||/||T2|| : 0.4011
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 | 34 | | 0.099734 |
| 1 1 | 1 5 | 45 | | 0.290058 |
| 1 1 | 2 5 | 46 | | -0.086344 |
| 2 2 | 1 1 | 56 | | -0.124049 |
| 3 3 | 1 1 | 61 | | -0.124049 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.266345 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.539908 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.266345 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.539908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.074460
Printed all double excitations greater than 0.185623
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.0696870581 1.8962813115
2 0.0978065203 2.6614508009
3 0.2851037909 7.7580687934
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.772037709688036
@@ 1 2 -112.743918247497902
@@ 1 3 -112.556620976870647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2057 %
Double Excitation Contribution (+/-): 0.9816 % / 0.8127 %
||T1||/||T2|| : 7.3982
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 | 56 | | 0.691975 |
| 3 3 | 1 1 | 61 | | 0.691975 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.035806 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.038266 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.035806 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038266 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.073748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5925 %
Double Excitation Contribution (+/-): 0.2645 % / 2.1430 %
||T1||/||T2|| : 6.3668
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 | 56 | | 0.693443 |
| 3 3 | 1 1 | 61 | | -0.693443 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040677 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.040677 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.109903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5808 %
Double Excitation Contribution (+/-): 0.2673 % / 1.1519 %
||T1||/||T2|| : 8.3344
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 | 45 | | 0.965919 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027055 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.041553 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027055 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.041553 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.023920 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.023920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023826
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1658275852 4.5123981336
2 0.3068842889 8.3507462937
3 0.3910962199 10.6422695032
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.675897182548468
@@ 2 2 -112.534840478835491
@@ 2 3 -112.450628547835009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0050 %
Double Excitation Contribution : 7.9950 %
||T1||/||T2|| : 3.3923
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 | 21 | | 0.949286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072503 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.057451 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092632 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.151725 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.083867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8149 %
Double Excitation Contribution : 10.1851 %
||T1||/||T2|| : 2.9696
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 | 26 | | 0.929823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.072720 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.199618 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.108646 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.088948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.189541
Printed all double excitations greater than 0.063828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6879 %
Double Excitation Contribution : 56.3121 %
||T1||/||T2|| : 0.8808
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 | 26 | | 0.152016 |
| 2 1 | 1 4 | 16 | | 0.627769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.296011 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.445539 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.176172 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.233825 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.335264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.132194
Printed all double excitations greater than 0.150083
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1214621834 3.3051541387
2 0.2641675832 7.1883656019
3 0.3081865677 8.3861831018
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.720262584382809
@@ 2 2 -112.577557184566643
@@ 2 3 -112.533538200063077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2936 %
Double Excitation Contribution (+/-): 0.2518 % / 1.4546 %
||T1||/||T2|| : 7.5897
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 | 21 | | 0.967613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038431 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.029024 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.060839 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.033857 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6367 %
Double Excitation Contribution (+/-): 0.2010 % / 2.1623 %
||T1||/||T2|| : 6.4275
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 | 26 | | 0.949177 |
| 2 1 | 1 4 | 16 | | 0.201383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.094308 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.060607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6564 %
Double Excitation Contribution (+/-): 0.6403 % / 8.7033 %
||T1||/||T2|| : 3.1149
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 | 26 | | 0.274493 |
| 2 1 | 1 4 | 16 | | -0.885243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.086094 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.091167 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.061701 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.116612 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.137063 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.153169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190427
Printed all double excitations greater than 0.061135
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1658275852 4.5123981336
2 0.3068842889 8.3507462937
3 0.3910962199 10.6422695032
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.675897182548468
@@ 3 2 -112.534840478835505
@@ 3 3 -112.450628547835009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0050 %
Double Excitation Contribution : 7.9950 %
||T1||/||T2|| : 3.3923
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 | 21 | | 0.949286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072503 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.057451 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083867 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092632 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.151725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8149 %
Double Excitation Contribution : 10.1851 %
||T1||/||T2|| : 2.9696
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 | 28 | | 0.929823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.072720 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.088948 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.108646 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.199618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.189541
Printed all double excitations greater than 0.063828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6879 %
Double Excitation Contribution : 56.3121 %
||T1||/||T2|| : 0.8808
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 | 28 | | 0.152016 |
| 3 1 | 1 4 | 16 | | 0.627769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.296011 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.176172 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.445539 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.335264 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.233825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.132194
Printed all double excitations greater than 0.150083
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1214621834 3.3051541387
2 0.2641675832 7.1883656019
3 0.3081865677 8.3861831018
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.720262584382809
@@ 3 2 -112.577557184566643
@@ 3 3 -112.533538200063077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2936 %
Double Excitation Contribution (+/-): 0.2518 % / 1.4546 %
||T1||/||T2|| : 7.5897
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 | 21 | | 0.967613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038431 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.029024 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.033857 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.060839 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6367 %
Double Excitation Contribution (+/-): 0.2010 % / 2.1623 %
||T1||/||T2|| : 6.4275
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 | 28 | | 0.949177 |
| 3 1 | 1 4 | 16 | | 0.201383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.060607 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.094308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6564 %
Double Excitation Contribution (+/-): 0.6403 % / 8.7033 %
||T1||/||T2|| : 3.1149
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 | 28 | | 0.274493 |
| 3 1 | 1 4 | 16 | | -0.885243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.086094 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.091167 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.116612 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.061701 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.153169 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.137063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.190427
Printed all double excitations greater than 0.061135
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.1183278350 3.2198641801
2 0.1209932185 3.2923929546
3 0.4738281466 12.8935197465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.723396932783416
@@ 4 2 -112.720731549281965
@@ 4 3 -112.367896621155836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0732 %
Double Excitation Contribution : 10.9268 %
||T1||/||T2|| : 2.8551
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 | 16 | | 0.662750 |
| 3 2 | 1 1 | 11 | | -0.662750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.138159 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068617 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.138159 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.138159 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068617 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.138159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.188757
Printed all double excitations greater than 0.066112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7108 %
Double Excitation Contribution : 14.2892 %
||T1||/||T2|| : 2.4491
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 | 16 | | 0.650097 |
| 3 2 | 1 1 | 11 | | 0.650097 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.167992 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.154582 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.154582 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.167992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.185160
Printed all double excitations greater than 0.075602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4536 %
Double Excitation Contribution : 99.5464 %
||T1||/||T2|| : 0.0675
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 | 9 | | -0.066503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.223322 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.223322 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.903394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.013470
Printed all double excitations greater than 0.199546
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.0978074003 2.6614747474
2 0.1114190200 3.0318657617
3 0.4278341460 11.6419593261
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.743917367478204
@@ 4 2 -112.730305747745177
@@ 4 3 -112.413890621711104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5925 %
Double Excitation Contribution (+/-): 0.2645 % / 2.1429 %
||T1||/||T2|| : 6.3669
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 | 16 | | 0.693465 |
| 3 2 | 1 1 | 11 | | 0.693420 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061449 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.040679 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048449 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048450 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.040683 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.061455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7454 %
Double Excitation Contribution (+/-): 0.2345 % / 3.0201 %
||T1||/||T2|| : 5.4521
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 | 16 | | 0.690812 |
| 3 2 | 1 1 | 11 | | -0.690764 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.078097 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.038511 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.057560 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057565 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038510 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.078101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0501 %
Double Excitation Contribution (+/-): 6.5153 % / 93.4346 %
||T1||/||T2|| : 0.0224
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 | 16 | | 0.014905 |
| 2 3 | 2 1 | 17 | | -0.004878 |
| 3 2 | 1 1 | 11 | | -0.014907 |
| 3 2 | 2 1 | 12 | | 0.004879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.237560 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.241535 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.237559 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.864804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.004477
Printed all double excitations greater than 0.199950
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.8417247677527513
Iter. 1: Coupled cluster CC3 energy : -112.9104532091286330
Iter. 2: Coupled cluster CC3 energy : -112.9009624690792606
Iter. 3: Coupled cluster CC3 energy : -112.9109001921209767
Iter. 4: Coupled cluster CC3 energy : -112.9149659990871299
Iter. 5: Coupled cluster CC3 energy : -112.9147001614957446
Iter. 6: Coupled cluster CC3 energy : -112.9148874939622544
Iter. 7: Coupled cluster CC3 energy : -112.9149002666291750
Iter. 8: Coupled cluster CC3 energy : -112.9149345196672698
Iter. 9: Coupled cluster CC3 energy : -112.9149260029658279
Iter. 10: Coupled cluster CC3 energy : -112.9149279286500018
Iter. 11: Coupled cluster CC3 energy : -112.9149271215687946
Iter. 12: Coupled cluster CC3 energy : -112.9149282234360641
Iter. 13: Coupled cluster CC3 energy : -112.9149287840905913
Iter. 14: Coupled cluster CC3 energy : -112.9149289272786945
Iter. 15: Coupled cluster CC3 energy : -112.9149289495094592
Iter. 16: Coupled cluster CC3 energy : -112.9149289464057659
CC3 energy converged to within 0.10D-07 is -112.914928946406
Final 2-norm of the CC vector function: 4.32563053D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4731067497
Total RSTAR energy: -112.8417247678
Total CC3 energy: -112.9149289464
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
2 2.52590144D-01 4.93943013D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.52590144D-01-4.93943013D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15286693
2 0.25259014
3 0.25259014
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04939430
3 -0.04939430
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.31775297D-01 5.45050443D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.31775297D-01-5.45050443D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15281993
2 0.23177530
3 0.23177530
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05450504
3 -0.05450504
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.26174373D-01 5.73378274D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.26174373D-01-5.73378274D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15309877
2 0.22617437
3 0.22617437
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05733783
3 -0.05733783
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25463089D-01 5.63434255D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25463089D-01-5.63434255D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15308259
2 0.22546309
3 0.22546309
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05634343
3 -0.05634343
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25500929D-01 5.60251093D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25500929D-01-5.60251093D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15308133
2 0.22550093
3 0.22550093
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05602511
3 -0.05602511
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25389866D-01 5.58461553D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25389866D-01-5.58461553D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307452
2 0.22538987
3 0.22538987
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05584616
3 -0.05584616
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25461279D-01 5.57387456D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25461279D-01-5.57387456D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22546128
3 0.22546128
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05573875
3 -0.05573875
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25486188D-01 5.57574044D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25486188D-01-5.57574044D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22548619
3 0.22548619
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05575740
3 -0.05575740
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25471130D-01 5.57712299D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25471130D-01-5.57712299D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22547113
3 0.22547113
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05577123
3 -0.05577123
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25411643D-01 5.57858479D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25411643D-01-5.57858479D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541164
3 0.22541164
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05578585
3 -0.05578585
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25359886D-01 5.57419053D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25359886D-01-5.57419053D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22535989
3 0.22535989
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05574191
3 -0.05574191
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25365077D-01 5.57277922D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25365077D-01-5.57277922D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22536508
3 0.22536508
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05572779
3 -0.05572779
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25380902D-01 5.57085131D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25380902D-01-5.57085131D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22538090
3 0.22538090
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570851
3 -0.05570851
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25363652D-01 5.56984454D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25363652D-01-5.56984454D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22536365
3 0.22536365
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05569845
3 -0.05569845
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25353937D-01 5.57057192D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25353937D-01-5.57057192D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22535394
3 0.22535394
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570572
3 -0.05570572
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25352480D-01 5.57054186D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25352480D-01-5.57054186D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22535248
3 0.22535248
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570542
3 -0.05570542
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25359297D-01 5.57013041D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25359297D-01-5.57013041D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22535930
3 0.22535930
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570130
3 -0.05570130
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25356245D-01 5.57012043D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25356245D-01-5.57012043D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22535625
3 0.22535625
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570120
3 -0.05570120
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25354243D-01 5.57030354D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25354243D-01-5.57030354D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22535424
3 0.22535424
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570304
3 -0.05570304
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25359187D-01 5.57007731D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25359187D-01-5.57007731D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22535919
3 0.22535919
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570077
3 -0.05570077
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25377601D-01 5.56909721D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25377601D-01-5.56909721D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22537760
3 0.22537760
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05569097
3 -0.05569097
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25392264D-01 5.56888331D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25392264D-01-5.56888331D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22539226
3 0.22539226
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05568883
3 -0.05568883
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25399744D-01 5.56908618D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25399744D-01-5.56908618D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22539974
3 0.22539974
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05569086
3 -0.05569086
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25409678D-01 5.56964610D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25409678D-01-5.56964610D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22540968
3 0.22540968
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05569646
3 -0.05569646
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25413623D-01 5.57005069D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25413623D-01-5.57005069D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541362
3 0.22541362
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570051
3 -0.05570051
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25413340D-01 5.57004486D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25413340D-01-5.57004486D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541334
3 0.22541334
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570045
3 -0.05570045
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25405594D-01 5.57013717D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25405594D-01-5.57013717D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22540559
3 0.22540559
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570137
3 -0.05570137
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25407402D-01 5.57022879D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25407402D-01-5.57022879D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22540740
3 0.22540740
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570229
3 -0.05570229
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25411498D-01 5.57009937D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25411498D-01-5.57009937D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541150
3 0.22541150
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05570099
3 -0.05570099
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25417085D-01 5.56910087D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25417085D-01-5.56910087D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541708
3 0.22541708
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05569101
3 -0.05569101
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25420982D-01 5.56832631D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25420982D-01-5.56832631D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22542098
3 0.22542098
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05568326
3 -0.05568326
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25422353D-01 5.56779031D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25422353D-01-5.56779031D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22542235
3 0.22542235
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05567790
3 -0.05567790
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25417345D-01 5.56772296D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25417345D-01-5.56772296D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541734
3 0.22541734
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05567723
3 -0.05567723
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25410588D-01 5.56765529D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25410588D-01-5.56765529D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541059
3 0.22541059
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05567655
3 -0.05567655
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25418378D-01 5.56773810D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25418378D-01-5.56773810D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22541838
3 0.22541838
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05567738
3 -0.05567738
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25401327D-01 5.56726844D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25401327D-01-5.56726844D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22540133
3 0.22540133
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05567268
3 -0.05567268
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.25402810D-01 5.56734303D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.25402810D-01-5.56734303D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15307133
2 0.22540281
3 0.22540281
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.05567343
3 -0.05567343
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 14:38:01 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 7 minutes 25 seconds
Total wall time used in DALTON: 54.16 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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