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BSE-PES/Data/diatomics/N2/TZ/n2_n2-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 08:58:55 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.75000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 24.017718 0.000000 1.000000 0.000000
IC 24.017718 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21041.92 MHz ( 0.701883 cm-1)
@ Nuclear repulsion energy : 14.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.668002 -1.105505 -0.551277
Huckel EHT eigenvalues for symmetry : 2
-0.557398
Huckel EHT eigenvalues for symmetry : 3
-0.557398
Huckel EHT eigenvalues for symmetry : 5
-15.668055 -0.894753 -0.390008
Huckel EHT eigenvalues for symmetry : 6
-0.460002
Huckel EHT eigenvalues for symmetry : 7
-0.460002
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:58:56 2019
Host name : nazare024.cluster
Title lines from ".mol" input file:
N2/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 EHT " 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 -108.362717951 1.27D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007726
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.441093644 2.15D-01 -7.84D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012352
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.443961760 5.30D-02 -2.87D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011077
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.444300066 1.14D-02 -3.38D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010820
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.444316898 1.71D-03 -1.68D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010707
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.444317185 4.45D-04 -2.87D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010724
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.444317208 6.37D-05 -2.35D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010719
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.444317209 6.19D-06 -4.30D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010719
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.444317209 5.98D-07 -4.80D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.444317208859 5.98D-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 : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.82164536 -1.12970334 -0.51439889 0.38388916 0.63009766
1.14522193 1.38620684 1.77526304 2.60464122 3.93540504
4.08090296 4.70727847 5.06690965 5.78312434 8.00638229
11.49999935
2 B3u -0.42793467 0.56965583 1.06145748 2.55029159 3.94768096
4.15631017 4.74800296 5.46662014
3 B2u -0.42793467 0.56965583 1.06145748 2.55029159 3.94768096
4.15631017 4.74800296 5.46662014
4 B1g 1.14522193 4.08090296 4.70727847
5 B1u -15.82127118 -0.95676752 0.07789783 0.47666708 0.75773195
1.30084512 1.86439095 1.96383424 3.31822002 4.25595737
4.72801265 4.79906218 5.47574730 6.89048792 8.66908412
11.74977705
6 B2g -0.07200415 0.64404538 1.60480406 2.72190763 4.17481788
4.44339758 5.14412363 5.64653979
7 B3g -0.07200415 0.64404538 1.60480406 2.72190763 4.17481788
4.44339758 5.14412363 5.64653979
8 Au 1.30084512 4.25595737 4.79906218
E(LUMO) : -0.07200415 au (symmetry 6)
- E(HOMO) : -0.42793467 au (symmetry 2)
------------------------------------------
gap : 0.35593053 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.154 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.444317208859
@ Nuclear repulsion: 14.000000000000
@ Electronic energy: -122.444317208859
@ Final gradient norm: 0.000000597989
Date and time (Linux) : Wed Oct 9 08:58:56 2019
Host name : nazare024.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 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0040 0.0039 0.0217 0.0047 -0.0000 0.0442
2 N :s -0.0103 0.6731 0.1605 -0.2463 0.0265 -0.0000 0.3460
3 N :s 0.0026 0.0091 0.0012 -0.5700 0.0999 0.0000 0.0740
4 N :s 0.0006 -0.0475 0.0560 2.3342 -0.1817 -0.0000 -0.3842
5 N :pz -0.0024 -0.0625 0.6366 -0.0408 -0.0151 0.0000 -0.2517
6 N :pz 0.0013 -0.0136 0.0022 -0.1011 -1.2275 -0.0000 -0.3841
7 N :pz 0.0006 0.0055 0.0052 0.1607 0.9799 -0.0000 0.4284
8 N :dxx 0.0008 0.0002 0.0014 -0.0636 0.0084 0.0084 0.0109
9 N :dyy 0.0008 0.0002 0.0014 -0.0636 0.0084 -0.0084 0.0109
10 N :dzz 0.0008 0.0025 -0.0040 -0.0650 0.0157 0.0000 -0.0097
11 N :dxx 0.0014 -0.0006 0.0013 -0.4109 0.0449 -0.3479 0.2268
12 N :dyy 0.0014 -0.0006 0.0013 -0.4109 0.0449 0.3479 0.2268
13 N :dzz 0.0015 0.0087 -0.0185 -0.4271 0.1536 0.0000 -0.3174
14 N :fxxz 0.0001 0.0013 -0.0007 0.0101 0.0792 0.0055 0.0325
15 N :fyyz 0.0001 0.0013 -0.0007 0.0101 0.0792 -0.0055 0.0325
16 N :fzzz 0.0000 0.0001 0.0007 0.0061 0.0824 0.0000 0.0217
Orbital 8 9 10 11 12 13
1 N :s 0.5415 0.0662 0.2351 0.0000 -0.0000 -0.1540
2 N :s 2.6853 0.2083 0.8066 0.0000 -0.0000 -0.4901
3 N :s -0.9496 -0.0282 -0.3207 -0.0000 0.0000 0.2696
4 N :s 1.0818 -0.0414 -0.0427 0.0000 -0.0000 -0.0886
5 N :pz 0.0064 3.0987 -0.5089 -0.0000 -0.0000 0.5278
6 N :pz -0.0291 -4.7147 1.2988 0.0000 0.0000 -2.0942
7 N :pz -0.0637 -0.2487 -0.0803 -0.0000 -0.0000 0.1966
8 N :dxx -0.1329 -0.0094 -0.0993 -0.0283 0.4106 -0.1924
9 N :dyy -0.1329 -0.0094 -0.0993 0.0283 -0.4106 -0.1924
10 N :dzz -0.1401 -0.0043 0.0095 0.0000 0.0000 0.5053
11 N :dxx -0.8613 0.0615 -0.1085 -0.0015 -0.1987 0.2584
12 N :dyy -0.8613 0.0615 -0.1085 0.0015 0.1987 0.2584
13 N :dzz -0.7072 -0.1207 -0.1527 -0.0000 0.0000 -0.1690
14 N :fxxz 0.0110 0.3201 0.1357 -0.3498 -0.0296 0.2176
15 N :fyyz 0.0110 0.3201 0.1357 0.3498 0.0296 0.2176
16 N :fzzz 0.0014 0.3066 -0.3022 -0.0000 0.0000 0.2693
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6285 -0.2006 0.1680 -3.1018 -0.3043 0.0000 -0.0889
2 N :px -0.0381 -1.0825 -0.1569 4.7979 0.3331 0.0000 0.2405
3 N :px 0.0709 0.9028 0.0379 0.3940 0.0482 0.0000 0.0273
4 N :dxz -0.0034 -0.0033 -0.0069 0.0086 -0.0513 -0.0000 -0.8187
5 N :dxz -0.0243 0.0333 0.6347 0.0505 -0.0437 0.0000 0.3748
6 N :fxxx 0.0023 0.0764 0.0124 -0.3404 0.1026 -0.1442 -0.0369
7 N :fxyy 0.0023 0.0764 0.0124 -0.3404 0.1026 0.4327 -0.0369
8 N :fxzz 0.0046 0.0728 0.0029 -0.3057 -0.4371 -0.0000 0.0188
Orbital 8
1 N :px -0.8638
2 N :px 4.8809
3 N :px -0.2501
4 N :dxz 0.0118
5 N :dxz 0.0164
6 N :fxxx -0.6801
7 N :fxyy -0.6801
8 N :fxzz -0.7339
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6285 -0.2006 0.1680 -3.1018 -0.3043 0.0000 -0.0889
2 N :py -0.0381 -1.0825 -0.1569 4.7979 0.3331 -0.0000 0.2405
3 N :py 0.0709 0.9028 0.0379 0.3940 0.0482 0.0000 0.0273
4 N :dyz -0.0034 -0.0033 -0.0069 0.0086 -0.0513 -0.0000 -0.8187
5 N :dyz -0.0243 0.0333 0.6347 0.0505 -0.0437 0.0000 0.3748
6 N :fxxy 0.0023 0.0764 0.0124 -0.3404 0.1026 0.4327 -0.0369
7 N :fyyy 0.0023 0.0764 0.0124 -0.3404 0.1026 -0.1442 -0.0369
8 N :fyzz 0.0046 0.0728 0.0029 -0.3057 -0.4371 0.0000 0.0188
Orbital 8
1 N :py -0.8638
2 N :py 4.8809
3 N :py -0.2501
4 N :dyz 0.0118
5 N :dyz 0.0164
6 N :fxxy -0.6801
7 N :fyyy -0.6801
8 N :fyzz -0.7339
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0168 0.0566 0.8211
2 N :dxy 0.6957 0.0030 -0.3974
3 N :fxyz -0.0109 0.6995 -0.0592
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0008 0.0083 0.0325 0.1381 0.0000 0.3629
2 N :s -0.0104 0.7303 -0.2308 -0.0841 0.6519 0.0000 1.9182
3 N :s 0.0027 0.0164 -0.0349 -0.4933 0.5953 -0.0000 -1.0852
4 N :s -0.0004 -0.0362 -0.1422 2.0440 -4.7869 0.0000 3.7773
5 N :pz -0.0027 0.1275 0.7429 -0.2857 -0.0773 -0.0000 0.0815
6 N :pz 0.0025 -0.0055 -0.1105 -0.4652 -0.8059 -0.0000 -0.0083
7 N :pz 0.0011 -0.0094 0.3393 0.6200 2.3024 -0.0000 -1.2851
8 N :dxx 0.0008 0.0020 -0.0069 -0.0578 0.0439 0.0043 -0.1340
9 N :dyy 0.0008 0.0020 -0.0069 -0.0578 0.0439 -0.0043 -0.1340
10 N :dzz 0.0009 0.0004 0.0001 -0.0491 0.0629 -0.0000 -0.1278
11 N :dxx 0.0016 0.0045 -0.0216 -0.3411 0.4913 -0.3662 -1.1040
12 N :dyy 0.0016 0.0045 -0.0216 -0.3411 0.4913 0.3662 -1.1040
13 N :dzz 0.0013 0.0012 -0.0119 -0.4211 0.4491 0.0000 -0.6052
14 N :fxxz -0.0001 0.0002 0.0079 0.0263 0.0484 -0.0044 0.0022
15 N :fyyz -0.0001 0.0002 0.0079 0.0263 0.0484 0.0044 0.0022
16 N :fzzz -0.0000 0.0004 0.0067 0.0340 0.0499 0.0000 0.0117
Orbital 8 9 10 11 12
1 N :s -0.4110 0.0123 -0.0000 -0.0182 0.0000
2 N :s -1.8020 0.2278 -0.0000 -0.1520 0.0000
3 N :s 0.2557 -0.1074 -0.0000 0.1754 -0.0000
4 N :s 2.0638 0.6261 0.0000 -1.0510 0.0000
5 N :pz -0.9918 -2.8863 0.0000 0.4374 0.0000
6 N :pz 1.2929 4.3279 -0.0000 -0.0190 -0.0000
7 N :pz -1.2397 0.4372 -0.0000 0.3099 -0.0000
8 N :dxx 0.0581 0.0078 -0.0562 -0.1548 0.4130
9 N :dyy 0.0581 0.0078 0.0562 -0.1548 -0.4130
10 N :dzz 0.0450 -0.0162 -0.0000 0.3843 -0.0000
11 N :dxx -0.0457 -0.1133 0.0147 0.2670 -0.2238
12 N :dyy -0.0457 -0.1133 -0.0147 0.2670 0.2238
13 N :dzz 0.8175 -0.4790 0.0000 -0.0421 0.0000
14 N :fxxz -0.0888 -0.1612 0.3523 0.0952 0.0542
15 N :fyyz -0.0888 -0.1612 -0.3523 0.0952 -0.0542
16 N :fzzz -0.0821 -0.3093 0.0000 -0.1841 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6998 -0.1637 -0.1123 -3.1888 -0.0000 -0.1595 -0.0614
2 N :px -0.0786 -1.1196 0.3087 4.9113 0.0000 -0.1279 0.7354
3 N :px 0.1412 1.2412 -0.3629 0.2092 0.0000 0.0643 -0.2608
4 N :dxz 0.0016 0.0063 0.0006 0.0054 -0.0000 -0.3963 -0.7614
5 N :dxz 0.0107 0.0146 0.8612 -0.0097 0.0000 0.1323 0.6128
6 N :fxxx 0.0058 0.0754 -0.0237 -0.3222 -0.1444 -0.0500 -0.0495
7 N :fxyy 0.0058 0.0754 -0.0237 -0.3222 0.4333 -0.0500 -0.0495
8 N :fxzz 0.0043 0.0786 0.0002 -0.3561 -0.0000 0.4376 -0.3482
Orbital 8
1 N :px -1.2121
2 N :px 5.5013
3 N :px -0.3175
4 N :dxz 0.0953
5 N :dxz -0.1237
6 N :fxxx -0.7617
7 N :fxyy -0.7617
8 N :fxzz -0.6240
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6998 -0.1637 -0.1123 -3.1888 -0.0000 -0.1595 -0.0614
2 N :py -0.0786 -1.1196 0.3087 4.9113 0.0000 -0.1279 0.7354
3 N :py 0.1412 1.2412 -0.3629 0.2092 0.0000 0.0643 -0.2608
4 N :dyz 0.0016 0.0063 0.0006 0.0054 -0.0000 -0.3963 -0.7614
5 N :dyz 0.0107 0.0146 0.8612 -0.0097 0.0000 0.1323 0.6128
6 N :fxxy 0.0058 0.0754 -0.0237 -0.3222 0.4333 -0.0500 -0.0495
7 N :fyyy 0.0058 0.0754 -0.0237 -0.3222 -0.1444 -0.0500 -0.0495
8 N :fyzz 0.0043 0.0786 0.0002 -0.3561 -0.0000 0.4376 -0.3482
Orbital 8
1 N :py -1.2121
2 N :py 5.5013
3 N :py -0.3175
4 N :dyz 0.0953
5 N :dyz -0.1237
6 N :fxxy -0.7617
7 N :fyyy -0.7617
8 N :fyzz -0.6240
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0086 -0.1124 0.8261
2 N :dxy 0.7323 0.0295 -0.4476
3 N :fxyz 0.0089 0.7047 0.1085
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:58:56 2019
Host name : nazare024.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 : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.2389436727708585
Iter. 1: Coupled cluster CC2 energy : -109.2319294684722877
Iter. 2: Coupled cluster CC2 energy : -109.3017916114826136
Iter. 3: Coupled cluster CC2 energy : -109.3307972404723074
Iter. 4: Coupled cluster CC2 energy : -109.3324978898986899
Iter. 5: Coupled cluster CC2 energy : -109.3331089384582526
Iter. 6: Coupled cluster CC2 energy : -109.3329799824918496
Iter. 7: Coupled cluster CC2 energy : -109.3329838295751131
Iter. 8: Coupled cluster CC2 energy : -109.3329985621901272
Iter. 9: Coupled cluster CC2 energy : -109.3329952111326548
Iter. 10: Coupled cluster CC2 energy : -109.3329961432005888
Iter. 11: Coupled cluster CC2 energy : -109.3329956517726629
Iter. 12: Coupled cluster CC2 energy : -109.3329956922440971
Iter. 13: Coupled cluster CC2 energy : -109.3329956805777954
Iter. 14: Coupled cluster CC2 energy : -109.3329956806227443
CC2 energy converged to within 0.10D-07 is -109.332995680623
Final 2-norm of the CC vector function: 4.16909020D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4443172089
Total MP2 energy: -109.2389436728
Total CC2 energy: -109.3329956806
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5378932191 14.6368190491
2 0.5969638420 16.2442124652
3 0.6322583341 17.2046244482
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.795102461515270
@@ 1 2 -108.736031838582264
@@ 1 3 -108.700737346555911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1537 %
Double Excitation Contribution : 26.8463 %
||T1||/||T2|| : 1.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.827808 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.141837 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.142545 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.157018 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.235962 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.157018 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.235959 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.113230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.171060
Printed all double excitations greater than 0.103627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.9848 %
Double Excitation Contribution : 59.0152 %
||T1||/||T2|| : 0.8334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.266984 |
| 2 2 | 1 1 | 40 | | 0.353924 |
| 3 3 | 1 1 | 47 | | 0.353894 |
| 5 5 | 1 2 | 68 | | -0.254936 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.329305 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.565089 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.329281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.128039
Printed all double excitations greater than 0.153643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0632 %
Double Excitation Contribution : 64.9368 %
||T1||/||T2|| : 0.7348
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 | 40 | | 0.408062 |
| 3 3 | 1 1 | 47 | | -0.408063 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.543377 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.543377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.118428
Printed all double excitations greater than 0.161167
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4973411168 13.5333402139
2 0.6221065436 16.9283801776
3 0.6422062677 17.4753214935
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.835654563776018
@@ 1 2 -108.710889137017745
@@ 1 3 -108.690789412883689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6353 %
Double Excitation Contribution (+/-): 2.4365 % / 4.9282 %
||T1||/||T2|| : 3.5466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.937957 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (+) 7536 | -0.057819 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.084526 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.082972 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.105143 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (+) 7908 | -0.057819 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.084526 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.082972 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.105143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6534 %
Double Excitation Contribution (+/-): 4.0462 % / 2.3004 %
||T1||/||T2|| : 3.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.208664 |
| 1 1 | 1 3 | 27 | | 0.894034 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.057816 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.053774 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.057816 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.053774 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.154961 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.056309 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.056309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.193549
Printed all double excitations greater than 0.050385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3429 %
Double Excitation Contribution (+/-): 1.1377 % / 45.5194 %
||T1||/||T2|| : 1.0692
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 | 40 | | 0.503323 |
| 3 3 | 1 1 | 47 | | -0.503323 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (-) 7936 | 0.657191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.146072
Printed all double excitations greater than 0.136612
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4517860230 12.2937230521
2 0.6802415936 18.5103153586
3 0.7162847896 19.4911006126
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.881209657638365
@@ 2 2 -108.652754087038176
@@ 2 3 -108.616710891058517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5949 %
Double Excitation Contribution : 32.4051 %
||T1||/||T2|| : 1.4443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.178066 |
| 6 5 | 1 2 | 46 | | -0.788164 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.163538 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.313909 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.263373 |
| 8 5 3 1 | 3 13 1 1 | 41 13 | 6531 | -0.120758 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.214352 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.163805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.164432
Printed all double excitations greater than 0.113851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9250 %
Double Excitation Contribution : 9.0750 %
||T1||/||T2|| : 3.1653
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 | 22 | | -0.951344 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.060852 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | 0.082289 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.135058 |
| 5 5 2 1 | 8 10 1 3 | 32 38 | 7897 | 0.068856 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.095997 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.145849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190709
Printed all double excitations greater than 0.060250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2268 %
Double Excitation Contribution : 29.7732 %
||T1||/||T2|| : 1.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.722091 |
| 6 5 | 1 2 | 46 | | -0.388368 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.326736 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.288557 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | -0.118280 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.136512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.167603
Printed all double excitations greater than 0.109130
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153991328 11.3035854023
2 0.6606918652 17.9783401882
3 0.6908738109 18.7996327084
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.917596547851630
@@ 2 2 -108.672303815428563
@@ 2 3 -108.642121869744685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7053 %
Double Excitation Contribution (+/-): 2.0820 % / 6.2127 %
||T1||/||T2|| : 3.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.941553 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (+) 6553 | 0.062553 |
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.091415 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.105797 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.101682 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.125689 |
| 8 5 3 1 | 3 13 1 1 | 41 13 | (-) 6531 | -0.068412 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.064331 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.080170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6585 %
Double Excitation Contribution (+/-): 1.0448 % / 2.2967 %
||T1||/||T2|| : 5.3784
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 | 22 | | -0.956868 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.047478 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.038340 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.039581 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.058247 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.063572 |
| 5 5 2 1 | 8 10 1 3 | 32 38 | (-) 7897 | -0.036908 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | 0.042335 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | -0.044974 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.058576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8105 %
Double Excitation Contribution (+/-): 4.2173 % / 12.9722 %
||T1||/||T2|| : 2.1949
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 | 22 | | -0.258717 |
| 2 1 | 1 3 | 15 | | 0.791432 |
| 6 5 | 1 2 | 46 | | -0.327890 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.266956 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.185625 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.184024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.182001
Printed all double excitations greater than 0.082921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4517860955 12.2937250264
2 0.6802416055 18.5103156837
3 0.7162853584 19.4911160907
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.881209585084648
@@ 3 2 -108.652754075093299
@@ 3 3 -108.616710322248409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5948 %
Double Excitation Contribution : 32.4052 %
||T1||/||T2|| : 1.4443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.178066 |
| 7 5 | 1 2 | 46 | | -0.788164 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.214353 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.263373 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.313909 |
| 5 5 3 1 | 14 13 1 1 | 41 13 | 6531 | -0.120758 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.163539 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.163800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.164432
Printed all double excitations greater than 0.113851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9247 %
Double Excitation Contribution : 9.0753 %
||T1||/||T2|| : 3.1653
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 | 25 | | -0.951342 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.060854 |
| 7 6 1 2 | 1 1 1 1 | 1 43 | 8141 | 0.068854 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | 0.082306 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.095998 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.135064 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.145849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190709
Printed all double excitations greater than 0.060251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2267 %
Double Excitation Contribution : 29.7733 %
||T1||/||T2|| : 1.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.722088 |
| 7 5 | 1 2 | 46 | | -0.388369 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.136512 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.288554 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.326740 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.118277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.167603
Printed all double excitations greater than 0.109130
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153997008 11.3036008598
2 0.6606921233 17.9783472124
3 0.6908760408 18.7996933877
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.917595979800367
@@ 3 2 -108.672303557293944
@@ 3 3 -108.642119639820677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7053 %
Double Excitation Contribution (+/-): 2.0820 % / 6.2126 %
||T1||/||T2|| : 3.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.941553 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.064331 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.125689 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.105798 |
| 5 5 3 1 | 14 13 1 1 | 41 13 | (-) 6531 | -0.068412 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.091414 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.080169 |
| 8 6 1 1 | 2 1 3 3 | 8 17 | (+) 10954 | -0.062553 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.101682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6586 %
Double Excitation Contribution (+/-): 1.0445 % / 2.2969 %
||T1||/||T2|| : 5.3784
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 | 25 | | 0.956863 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.039584 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047477 |
| 7 6 1 2 | 1 1 1 1 | 1 43 | (-) 8141 | 0.036927 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | -0.042338 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | 0.044973 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.063569 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.058572 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038343 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.058243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8102 %
Double Excitation Contribution (+/-): 4.2172 % / 12.9725 %
||T1||/||T2|| : 2.1949
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 | 25 | | 0.258688 |
| 3 1 | 1 3 | 15 | | -0.791437 |
| 7 5 | 1 2 | 46 | | 0.327899 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.184025 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.266966 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.185627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.182000
Printed all double excitations greater than 0.082921
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.6322581658 17.2046198693
2 0.6400039605 17.4153936660
3 0.7112952783 19.3553291039
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.700737514830479
@@ 4 2 -108.692991720087718
@@ 4 3 -108.621700402346818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9924 %
Double Excitation Contribution : 78.0076 %
||T1||/||T2|| : 0.5310
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 | 17 | | 0.323159 |
| 3 2 | 1 1 | 10 | | 0.323191 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.460328 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.400386 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.460291 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.400349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.093792
Printed all double excitations greater than 0.176644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1453 %
Double Excitation Contribution : 78.8547 %
||T1||/||T2|| : 0.5178
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 | 17 | | 0.316660 |
| 3 2 | 1 1 | 10 | | -0.316639 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.434437 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.434440 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.434473 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.434470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.091968
Printed all double excitations greater than 0.177600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0147 %
Double Excitation Contribution : 99.9853 %
||T1||/||T2|| : 0.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.008573 |
| 3 2 | 5 1 | 14 | | -0.008574 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.499937 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.499986 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.499969 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.499959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002425
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.6390185471 17.3885792024
2 0.6422063469 17.4753236489
3 0.7117234677 19.3669807300
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.693977133522026
@@ 4 2 -108.690789333672825
@@ 4 3 -108.621272212952789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3117 %
Double Excitation Contribution (+/-): 1.0886 % / 47.5997 %
||T1||/||T2|| : 1.0266
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 | 17 | | 0.493498 |
| 3 2 | 1 1 | 10 | | -0.493410 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.384505 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.282610 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.384566 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.282662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.143264
Printed all double excitations greater than 0.139554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3430 %
Double Excitation Contribution (+/-): 1.1376 % / 45.5194 %
||T1||/||T2|| : 1.0693
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 | 17 | | 0.503344 |
| 3 2 | 1 1 | 10 | | 0.503304 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.356183 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.300982 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.356215 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.301005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.146073
Printed all double excitations greater than 0.136612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0158 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9842 %
||T1||/||T2|| : 0.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.007940 |
| 3 2 | 5 1 | 14 | | 0.007940 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.460844 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.536211 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.460855 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.536241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002510
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
2 3.73092140D-01 3.66052273D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 3.73092140D-01-3.66052273D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33810040
2 0.37309214
3 0.37309214
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00366052
3 -0.00366052
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72337191D-01 9.98202201D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72337191D-01-9.98202201D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809498
2 0.37233719
3 0.37233719
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00998202
3 -0.00998202
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72142469D-01 1.04542400D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72142469D-01-1.04542400D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37214247
3 0.37214247
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01045424
3 -0.01045424
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72131646D-01 1.05184643D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72131646D-01-1.05184643D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37213165
3 0.37213165
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01051846
3 -0.01051846
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72136665D-01 1.05652156D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72136665D-01-1.05652156D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37213666
3 0.37213666
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01056522
3 -0.01056522
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72148444D-01 1.05854034D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72148444D-01-1.05854034D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37214844
3 0.37214844
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01058540
3 -0.01058540
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72149440D-01 1.05914632D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72149440D-01-1.05914632D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37214944
3 0.37214944
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01059146
3 -0.01059146
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72140068D-01 1.05954996D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72140068D-01-1.05954996D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37214007
3 0.37214007
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01059550
3 -0.01059550
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72132316D-01 1.05961893D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72132316D-01-1.05961893D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37213232
3 0.37213232
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01059619
3 -0.01059619
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72138165D-01 1.06084875D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72138165D-01-1.06084875D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37213816
3 0.37213816
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060849
3 -0.01060849
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72161386D-01 1.06179295D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72161386D-01-1.06179295D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37216139
3 0.37216139
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01061793
3 -0.01061793
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72141634D-01 1.06200995D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72141634D-01-1.06200995D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37214163
3 0.37214163
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01062010
3 -0.01062010
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72140449D-01 1.06171083D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72140449D-01-1.06171083D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37214045
3 0.37214045
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01061711
3 -0.01061711
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72138516D-01 1.06170382D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72138516D-01-1.06170382D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37213852
3 0.37213852
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01061704
3 -0.01061704
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72110679D-01 1.06164729D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72110679D-01-1.06164729D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37211068
3 0.37211068
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01061647
3 -0.01061647
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72111138D-01 1.06096235D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72111138D-01-1.06096235D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37211114
3 0.37211114
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060962
3 -0.01060962
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72111369D-01 1.06065482D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72111369D-01-1.06065482D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37211137
3 0.37211137
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060655
3 -0.01060655
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72115161D-01 1.06063347D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72115161D-01-1.06063347D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37211516
3 0.37211516
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060633
3 -0.01060633
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72109549D-01 1.06092048D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72109549D-01-1.06092048D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37210955
3 0.37210955
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060920
3 -0.01060920
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72098388D-01 1.06085638D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72098388D-01-1.06085638D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209839
3 0.37209839
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060856
3 -0.01060856
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72094354D-01 1.06062749D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72094354D-01-1.06062749D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209435
3 0.37209435
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060627
3 -0.01060627
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72095053D-01 1.06057662D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72095053D-01-1.06057662D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209505
3 0.37209505
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060577
3 -0.01060577
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72094301D-01 1.06061292D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72094301D-01-1.06061292D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209430
3 0.37209430
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060613
3 -0.01060613
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72097585D-01 1.06047522D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72097585D-01-1.06047522D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209758
3 0.37209758
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060475
3 -0.01060475
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72097108D-01 1.06044467D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72097108D-01-1.06044467D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209711
3 0.37209711
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060445
3 -0.01060445
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72095349D-01 1.06051941D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72095349D-01-1.06051941D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209535
3 0.37209535
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060519
3 -0.01060519
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72093616D-01 1.06045096D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72093616D-01-1.06045096D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209362
3 0.37209362
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060451
3 -0.01060451
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72092804D-01 1.06041222D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72092804D-01-1.06041222D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209280
3 0.37209280
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060412
3 -0.01060412
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72091793D-01 1.06042443D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72091793D-01-1.06042443D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209179
3 0.37209179
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060424
3 -0.01060424
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72095538D-01 1.06044439D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72095538D-01-1.06044439D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209554
3 0.37209554
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060444
3 -0.01060444
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72095021D-01 1.06043746D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72095021D-01-1.06043746D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809430
2 0.37209502
3 0.37209502
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060437
3 -0.01060437
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72095062D-01 1.06041163D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72095062D-01-1.06041163D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209506
3 0.37209506
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060412
3 -0.01060412
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72094416D-01 1.06049757D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72094416D-01-1.06049757D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809430
2 0.37209442
3 0.37209442
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060498
3 -0.01060498
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72094394D-01 1.06050154D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72094394D-01-1.06050154D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809431
2 0.37209439
3 0.37209439
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060502
3 -0.01060502
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72094497D-01 1.06052111D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72094497D-01-1.06052111D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809432
2 0.37209450
3 0.37209450
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060521
3 -0.01060521
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 3.72095010D-01 1.06055017D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 3.72095010D-01-1.06055017D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33809432
2 0.37209501
3 0.37209501
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01060550
3 -0.01060550
==== 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 08:59:19 2019
Host name : nazare024.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 3 minutes 45 seconds
Total wall time used in DALTON: 23.86 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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